Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:38: 1 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: ./Zr3Au.save/ file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 100 47 13 4561 1465 227 Max 103 48 14 4562 1478 234 Sum 3613 1709 497 164223 52971 8289 bravais-lattice index = 14 lattice parameter (alat) = 10.3670 a.u. unit-cell volume = 1114.2020 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.367037 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) Au 11.00 196.96660 Au( 1.00) 48 Sym. Ops., with inversion, found (24 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 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 =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( 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 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( 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 =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 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 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( 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 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 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 =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -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 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -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 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -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 =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 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 ) f =( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) 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 ) ( 0.5000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 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 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 225 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 -0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 -0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 -0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 -0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 -0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 -0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 -0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 -0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 -0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 -0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 -0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 -0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 -0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 -0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 -0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 -0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 -0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 -0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 -0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 -0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 -0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 -0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 -0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 -0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 -0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 -0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 -0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 -0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 -0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 -0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 -0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 -0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 -0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 -0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 -0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 -0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 -0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 -0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 -0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 -0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 -0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 -0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 -0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 -0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 -0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 -0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 -0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 -0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 -0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 -0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 -0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 -0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 -0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 -0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 -0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 -0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 -0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 -0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 -0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 -0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 -0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 -0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 -0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 -0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 -0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 -0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 -0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 -0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048780 -0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 -0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 -0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 -0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 -0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 -0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 -0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 -0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 -0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 -0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 -0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 -0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 -0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 -0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 -0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 -0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 -0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 -0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048780), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068965), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0172414 0.0000000), wk = 0.0044444 k( 3) = ( 0.0000000 0.0344828 0.0000000), wk = 0.0044444 k( 4) = ( 0.0000000 0.0517241 0.0000000), wk = 0.0044444 k( 5) = ( 0.0000000 0.0689655 0.0000000), wk = 0.0044444 k( 6) = ( 0.0000000 0.0862069 0.0000000), wk = 0.0044444 k( 7) = ( 0.0000000 0.1034483 0.0000000), wk = 0.0044444 k( 8) = ( 0.0000000 0.1206897 0.0000000), wk = 0.0044444 k( 9) = ( 0.0000000 0.1379310 0.0000000), wk = 0.0044444 k( 10) = ( 0.0000000 0.1551724 0.0000000), wk = 0.0044444 k( 11) = ( 0.0000000 0.1724138 0.0000000), wk = 0.0044444 k( 12) = ( 0.0000000 0.1896552 0.0000000), wk = 0.0044444 k( 13) = ( 0.0000000 0.2068966 0.0000000), wk = 0.0044444 k( 14) = ( 0.0000000 0.2241379 0.0000000), wk = 0.0044444 k( 15) = ( 0.0000000 0.2413793 0.0000000), wk = 0.0044444 k( 16) = ( 0.0000000 0.2586207 0.0000000), wk = 0.0044444 k( 17) = ( 0.0000000 0.2758621 0.0000000), wk = 0.0044444 k( 18) = ( 0.0000000 0.2931034 0.0000000), wk = 0.0044444 k( 19) = ( 0.0000000 0.3103448 0.0000000), wk = 0.0044444 k( 20) = ( 0.0000000 0.3275862 0.0000000), wk = 0.0044444 k( 21) = ( 0.0000000 0.3448276 0.0000000), wk = 0.0044444 k( 22) = ( 0.0000000 0.3620690 0.0000000), wk = 0.0044444 k( 23) = ( 0.0000000 0.3793103 0.0000000), wk = 0.0044444 k( 24) = ( 0.0000000 0.3965517 0.0000000), wk = 0.0044444 k( 25) = ( 0.0000000 0.4137931 0.0000000), wk = 0.0044444 k( 26) = ( 0.0000000 0.4310345 0.0000000), wk = 0.0044444 k( 27) = ( 0.0000000 0.4482759 0.0000000), wk = 0.0044444 k( 28) = ( 0.0000000 0.4655172 0.0000000), wk = 0.0044444 k( 29) = ( 0.0000000 0.4827586 0.0000000), wk = 0.0044444 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 31) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 32) = ( 0.0172414 0.5000000 0.0000000), wk = 0.0044444 k( 33) = ( 0.0344828 0.5000000 0.0000000), wk = 0.0044444 k( 34) = ( 0.0517241 0.5000000 0.0000000), wk = 0.0044444 k( 35) = ( 0.0689655 0.5000000 0.0000000), wk = 0.0044444 k( 36) = ( 0.0862069 0.5000000 0.0000000), wk = 0.0044444 k( 37) = ( 0.1034483 0.5000000 0.0000000), wk = 0.0044444 k( 38) = ( 0.1206897 0.5000000 0.0000000), wk = 0.0044444 k( 39) = ( 0.1379310 0.5000000 0.0000000), wk = 0.0044444 k( 40) = ( 0.1551724 0.5000000 0.0000000), wk = 0.0044444 k( 41) = ( 0.1724138 0.5000000 0.0000000), wk = 0.0044444 k( 42) = ( 0.1896552 0.5000000 0.0000000), wk = 0.0044444 k( 43) = ( 0.2068966 0.5000000 0.0000000), wk = 0.0044444 k( 44) = ( 0.2241379 0.5000000 0.0000000), wk = 0.0044444 k( 45) = ( 0.2413793 0.5000000 0.0000000), wk = 0.0044444 k( 46) = ( 0.2586207 0.5000000 0.0000000), wk = 0.0044444 k( 47) = ( 0.2758621 0.5000000 0.0000000), wk = 0.0044444 k( 48) = ( 0.2931034 0.5000000 -0.0000000), wk = 0.0044444 k( 49) = ( 0.3103448 0.5000000 0.0000000), wk = 0.0044444 k( 50) = ( 0.3275862 0.5000000 0.0000000), wk = 0.0044444 k( 51) = ( 0.3448276 0.5000000 0.0000000), wk = 0.0044444 k( 52) = ( 0.3620690 0.5000000 0.0000000), wk = 0.0044444 k( 53) = ( 0.3793103 0.5000000 0.0000000), wk = 0.0044444 k( 54) = ( 0.3965517 0.5000000 0.0000000), wk = 0.0044444 k( 55) = ( 0.4137931 0.5000000 0.0000000), wk = 0.0044444 k( 56) = ( 0.4310345 0.5000000 0.0000000), wk = 0.0044444 k( 57) = ( 0.4482759 0.5000000 0.0000000), wk = 0.0044444 k( 58) = ( 0.4655172 0.5000000 0.0000000), wk = 0.0044444 k( 59) = ( 0.4827586 0.5000000 0.0000000), wk = 0.0044444 k( 60) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 61) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 62) = ( 0.4878049 0.4878049 0.0000000), wk = 0.0044444 k( 63) = ( 0.4756098 0.4756098 0.0000000), wk = 0.0044444 k( 64) = ( 0.4634146 0.4634146 0.0000000), wk = 0.0044444 k( 65) = ( 0.4512195 0.4512195 0.0000000), wk = 0.0044444 k( 66) = ( 0.4390244 0.4390244 0.0000000), wk = 0.0044444 k( 67) = ( 0.4268293 0.4268293 0.0000000), wk = 0.0044444 k( 68) = ( 0.4146341 0.4146341 0.0000000), wk = 0.0044444 k( 69) = ( 0.4024390 0.4024390 0.0000000), wk = 0.0044444 k( 70) = ( 0.3902439 0.3902439 0.0000000), wk = 0.0044444 k( 71) = ( 0.3780488 0.3780488 0.0000000), wk = 0.0044444 k( 72) = ( 0.3658537 0.3658537 -0.0000000), wk = 0.0044444 k( 73) = ( 0.3536585 0.3536585 0.0000000), wk = 0.0044444 k( 74) = ( 0.3414634 0.3414634 -0.0000000), wk = 0.0044444 k( 75) = ( 0.3292683 0.3292683 0.0000000), wk = 0.0044444 k( 76) = ( 0.3170732 0.3170732 0.0000000), wk = 0.0044444 k( 77) = ( 0.3048781 0.3048781 -0.0000000), wk = 0.0044444 k( 78) = ( 0.2926829 0.2926829 0.0000000), wk = 0.0044444 k( 79) = ( 0.2804878 0.2804878 -0.0000000), wk = 0.0044444 k( 80) = ( 0.2682927 0.2682927 0.0000000), wk = 0.0044444 k( 81) = ( 0.2560976 0.2560976 0.0000000), wk = 0.0044444 k( 82) = ( 0.2439024 0.2439024 0.0000000), wk = 0.0044444 k( 83) = ( 0.2317073 0.2317073 -0.0000000), wk = 0.0044444 k( 84) = ( 0.2195122 0.2195122 0.0000000), wk = 0.0044444 k( 85) = ( 0.2073171 0.2073171 0.0000000), wk = 0.0044444 k( 86) = ( 0.1951219 0.1951219 0.0000000), wk = 0.0044444 k( 87) = ( 0.1829268 0.1829268 -0.0000000), wk = 0.0044444 k( 88) = ( 0.1707317 0.1707317 0.0000000), wk = 0.0044444 k( 89) = ( 0.1585366 0.1585366 0.0000000), wk = 0.0044444 k( 90) = ( 0.1463415 0.1463415 0.0000000), wk = 0.0044444 k( 91) = ( 0.1341463 0.1341463 0.0000000), wk = 0.0044444 k( 92) = ( 0.1219512 0.1219512 0.0000000), wk = 0.0044444 k( 93) = ( 0.1097561 0.1097561 0.0000000), wk = 0.0044444 k( 94) = ( 0.0975610 0.0975610 -0.0000000), wk = 0.0044444 k( 95) = ( 0.0853658 0.0853658 0.0000000), wk = 0.0044444 k( 96) = ( 0.0731707 0.0731707 0.0000000), wk = 0.0044444 k( 97) = ( 0.0609756 0.0609756 0.0000000), wk = 0.0044444 k( 98) = ( 0.0487805 0.0487805 -0.0000000), wk = 0.0044444 k( 99) = ( 0.0365854 0.0365854 0.0000000), wk = 0.0044444 k( 100) = ( 0.0243902 0.0243902 -0.0000000), wk = 0.0044444 k( 101) = ( 0.0121951 0.0121951 -0.0000000), wk = 0.0044444 k( 102) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 103) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 104) = ( 0.0100000 0.0100000 0.0100000), wk = 0.0044444 k( 105) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0044444 k( 106) = ( 0.0300000 0.0300000 0.0300000), wk = 0.0044444 k( 107) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0044444 k( 108) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0044444 k( 109) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0044444 k( 110) = ( 0.0700000 0.0700000 0.0700000), wk = 0.0044444 k( 111) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0044444 k( 112) = ( 0.0900000 0.0900000 0.0900000), wk = 0.0044444 k( 113) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0044444 k( 114) = ( 0.1100000 0.1100000 0.1100000), wk = 0.0044444 k( 115) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0044444 k( 116) = ( 0.1300000 0.1300000 0.1300000), wk = 0.0044444 k( 117) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0044444 k( 118) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0044444 k( 119) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0044444 k( 120) = ( 0.1700000 0.1700000 0.1700000), wk = 0.0044444 k( 121) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0044444 k( 122) = ( 0.1900000 0.1900000 0.1900000), wk = 0.0044444 k( 123) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0044444 k( 124) = ( 0.2100000 0.2100000 0.2100000), wk = 0.0044444 k( 125) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0044444 k( 126) = ( 0.2300000 0.2300000 0.2300000), wk = 0.0044444 k( 127) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0044444 k( 128) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0044444 k( 129) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0044444 k( 130) = ( 0.2700000 0.2700000 0.2700000), wk = 0.0044444 k( 131) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0044444 k( 132) = ( 0.2900000 0.2900000 0.2900000), wk = 0.0044444 k( 133) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0044444 k( 134) = ( 0.3100000 0.3100000 0.3100000), wk = 0.0044444 k( 135) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0044444 k( 136) = ( 0.3300000 0.3300000 0.3300000), wk = 0.0044444 k( 137) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0044444 k( 138) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0044444 k( 139) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0044444 k( 140) = ( 0.3700000 0.3700000 0.3700000), wk = 0.0044444 k( 141) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0044444 k( 142) = ( 0.3900000 0.3900000 0.3900000), wk = 0.0044444 k( 143) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0044444 k( 144) = ( 0.4100000 0.4100000 0.4100000), wk = 0.0044444 k( 145) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0044444 k( 146) = ( 0.4300000 0.4300000 0.4300000), wk = 0.0044444 k( 147) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0044444 k( 148) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0044444 k( 149) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0044444 k( 150) = ( 0.4700000 0.4700000 0.4700000), wk = 0.0044444 k( 151) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0044444 k( 152) = ( 0.4900000 0.4900000 0.4900000), wk = 0.0044444 k( 153) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 154) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 k( 155) = ( 0.4878049 0.5000000 0.4878049), wk = 0.0044444 k( 156) = ( 0.4756098 0.5000000 0.4756098), wk = 0.0044444 k( 157) = ( 0.4634146 0.5000000 0.4634146), wk = 0.0044444 k( 158) = ( 0.4512195 0.5000000 0.4512195), wk = 0.0044444 k( 159) = ( 0.4390244 0.5000000 0.4390244), wk = 0.0044444 k( 160) = ( 0.4268293 0.5000000 0.4268293), wk = 0.0044444 k( 161) = ( 0.4146341 0.5000000 0.4146341), wk = 0.0044444 k( 162) = ( 0.4024390 0.5000000 0.4024390), wk = 0.0044444 k( 163) = ( 0.3902439 0.5000000 0.3902439), wk = 0.0044444 k( 164) = ( 0.3780488 0.5000000 0.3780488), wk = 0.0044444 k( 165) = ( 0.3658537 0.5000000 0.3658537), wk = 0.0044444 k( 166) = ( 0.3536585 0.5000000 0.3536585), wk = 0.0044444 k( 167) = ( 0.3414634 0.5000000 0.3414634), wk = 0.0044444 k( 168) = ( 0.3292683 0.5000000 0.3292683), wk = 0.0044444 k( 169) = ( 0.3170732 0.5000000 0.3170732), wk = 0.0044444 k( 170) = ( 0.3048781 0.5000000 0.3048781), wk = 0.0044444 k( 171) = ( 0.2926829 0.5000000 0.2926829), wk = 0.0044444 k( 172) = ( 0.2804878 0.5000000 0.2804878), wk = 0.0044444 k( 173) = ( 0.2682927 0.5000000 0.2682927), wk = 0.0044444 k( 174) = ( 0.2560976 0.5000000 0.2560976), wk = 0.0044444 k( 175) = ( 0.2439024 0.5000000 0.2439024), wk = 0.0044444 k( 176) = ( 0.2317073 0.5000000 0.2317073), wk = 0.0044444 k( 177) = ( 0.2195122 0.5000000 0.2195122), wk = 0.0044444 k( 178) = ( 0.2073171 0.5000000 0.2073171), wk = 0.0044444 k( 179) = ( 0.1951219 0.5000000 0.1951219), wk = 0.0044444 k( 180) = ( 0.1829268 0.5000000 0.1829268), wk = 0.0044444 k( 181) = ( 0.1707317 0.5000000 0.1707317), wk = 0.0044444 k( 182) = ( 0.1585366 0.5000000 0.1585366), wk = 0.0044444 k( 183) = ( 0.1463415 0.5000000 0.1463415), wk = 0.0044444 k( 184) = ( 0.1341463 0.5000000 0.1341463), wk = 0.0044444 k( 185) = ( 0.1219512 0.5000000 0.1219512), wk = 0.0044444 k( 186) = ( 0.1097561 0.5000000 0.1097561), wk = 0.0044444 k( 187) = ( 0.0975610 0.5000000 0.0975610), wk = 0.0044444 k( 188) = ( 0.0853658 0.5000000 0.0853658), wk = 0.0044444 k( 189) = ( 0.0731707 0.5000000 0.0731707), wk = 0.0044444 k( 190) = ( 0.0609756 0.5000000 0.0609756), wk = 0.0044444 k( 191) = ( 0.0487805 0.5000000 0.0487805), wk = 0.0044444 k( 192) = ( 0.0365854 0.5000000 0.0365854), wk = 0.0044444 k( 193) = ( 0.0243902 0.5000000 0.0243902), wk = 0.0044444 k( 194) = ( 0.0121951 0.5000000 0.0121951), wk = 0.0044444 k( 195) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0044444 k( 196) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0044444 k( 197) = ( 0.5000000 0.5000000 0.0172414), wk = 0.0044444 k( 198) = ( 0.5000000 0.5000000 0.0344828), wk = 0.0044444 k( 199) = ( 0.5000000 0.5000000 0.0517241), wk = 0.0044444 k( 200) = ( 0.5000000 0.5000000 0.0689655), wk = 0.0044444 k( 201) = ( 0.5000000 0.5000000 0.0862069), wk = 0.0044444 k( 202) = ( 0.5000000 0.5000000 0.1034483), wk = 0.0044444 k( 203) = ( 0.5000000 0.5000000 0.1206897), wk = 0.0044444 k( 204) = ( 0.5000000 0.5000000 0.1379310), wk = 0.0044444 k( 205) = ( 0.5000000 0.5000000 0.1551724), wk = 0.0044444 k( 206) = ( 0.5000000 0.5000000 0.1724138), wk = 0.0044444 k( 207) = ( 0.5000000 0.5000000 0.1896552), wk = 0.0044444 k( 208) = ( 0.5000000 0.5000000 0.2068966), wk = 0.0044444 k( 209) = ( 0.5000000 0.5000000 0.2241379), wk = 0.0044444 k( 210) = ( 0.5000000 0.5000000 0.2413793), wk = 0.0044444 k( 211) = ( 0.5000000 0.5000000 0.2586207), wk = 0.0044444 k( 212) = ( 0.5000000 0.5000000 0.2758621), wk = 0.0044444 k( 213) = ( 0.5000000 0.5000000 0.2931034), wk = 0.0044444 k( 214) = ( 0.5000000 0.5000000 0.3103448), wk = 0.0044444 k( 215) = ( 0.5000000 0.5000000 0.3275862), wk = 0.0044444 k( 216) = ( 0.5000000 0.5000000 0.3448276), wk = 0.0044444 k( 217) = ( 0.5000000 0.5000000 0.3620690), wk = 0.0044444 k( 218) = ( 0.5000000 0.5000000 0.3793103), wk = 0.0044444 k( 219) = ( 0.5000000 0.5000000 0.3965517), wk = 0.0044444 k( 220) = ( 0.5000000 0.5000000 0.4137931), wk = 0.0044444 k( 221) = ( 0.5000000 0.5000000 0.4310345), wk = 0.0044444 k( 222) = ( 0.5000000 0.5000000 0.4482759), wk = 0.0044444 k( 223) = ( 0.5000000 0.5000000 0.4655172), wk = 0.0044444 k( 224) = ( 0.5000000 0.5000000 0.4827586), wk = 0.0044444 k( 225) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0044444 Dense grid: 164223 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 52971 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 396, 56) NL pseudopotentials 0.50 Mb ( 198, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 4562) G-vector shells 0.01 Mb ( 817) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.35 Mb ( 396, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.28 Mb ( 164, 2, 56) The potential is recalculated from file : ./Zr3Au.save/charge-density.dat Starting wfc are 144 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.7 secs Computing kpt #: 2 total cpu time spent up to now is 4.0 secs Computing kpt #: 3 total cpu time spent up to now is 5.4 secs Computing kpt #: 4 total cpu time spent up to now is 6.7 secs Computing kpt #: 5 total cpu time spent up to now is 8.1 secs Computing kpt #: 6 total cpu time spent up to now is 9.5 secs Computing kpt #: 7 total cpu time spent up to now is 10.9 secs Computing kpt #: 8 total cpu time spent up to now is 12.3 secs Computing kpt #: 9 total cpu time spent up to now is 13.7 secs Computing kpt #: 10 total cpu time spent up to now is 15.1 secs Computing kpt #: 11 total cpu time spent up to now is 16.5 secs Computing kpt #: 12 total cpu time spent up to now is 17.9 secs Computing kpt #: 13 total cpu time spent up to now is 19.3 secs Computing kpt #: 14 total cpu time spent up to now is 20.7 secs Computing kpt #: 15 total cpu time spent up to now is 22.1 secs Computing kpt #: 16 total cpu time spent up to now is 23.5 secs Computing kpt #: 17 total cpu time spent up to now is 25.0 secs Computing kpt #: 18 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 27.2 secs Computing kpt #: 19 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 29.6 secs Computing kpt #: 20 total cpu time spent up to now is 31.0 secs Computing kpt #: 21 total cpu time spent up to now is 32.4 secs Computing kpt #: 22 total cpu time spent up to now is 33.8 secs Computing kpt #: 23 total cpu time spent up to now is 35.0 secs Computing kpt #: 24 total cpu time spent up to now is 36.2 secs Computing kpt #: 25 total cpu time spent up to now is 37.4 secs Computing kpt #: 26 total cpu time spent up to now is 38.5 secs Computing kpt #: 27 total cpu time spent up to now is 39.7 secs Computing kpt #: 28 total cpu time spent up to now is 40.8 secs Computing kpt #: 29 total cpu time spent up to now is 41.9 secs Computing kpt #: 30 total cpu time spent up to now is 43.0 secs Computing kpt #: 31 total cpu time spent up to now is 44.0 secs Computing kpt #: 32 total cpu time spent up to now is 45.1 secs Computing kpt #: 33 total cpu time spent up to now is 46.2 secs Computing kpt #: 34 total cpu time spent up to now is 47.4 secs Computing kpt #: 35 total cpu time spent up to now is 48.5 secs Computing kpt #: 36 total cpu time spent up to now is 49.7 secs Computing kpt #: 37 total cpu time spent up to now is 50.9 secs Computing kpt #: 38 total cpu time spent up to now is 52.1 secs Computing kpt #: 39 total cpu time spent up to now is 53.2 secs Computing kpt #: 40 total cpu time spent up to now is 54.4 secs Computing kpt #: 41 total cpu time spent up to now is 55.6 secs Computing kpt #: 42 total cpu time spent up to now is 56.8 secs Computing kpt #: 43 total cpu time spent up to now is 58.0 secs Computing kpt #: 44 total cpu time spent up to now is 59.2 secs Computing kpt #: 45 total cpu time spent up to now is 60.4 secs Computing kpt #: 46 total cpu time spent up to now is 61.7 secs Computing kpt #: 47 total cpu time spent up to now is 63.0 secs Computing kpt #: 48 total cpu time spent up to now is 64.3 secs Computing kpt #: 49 total cpu time spent up to now is 65.7 secs Computing kpt #: 50 total cpu time spent up to now is 67.0 secs Computing kpt #: 51 total cpu time spent up to now is 68.4 secs Computing kpt #: 52 total cpu time spent up to now is 69.8 secs Computing kpt #: 53 total cpu time spent up to now is 71.3 secs Computing kpt #: 54 total cpu time spent up to now is 72.7 secs Computing kpt #: 55 total cpu time spent up to now is 74.3 secs Computing kpt #: 56 total cpu time spent up to now is 76.2 secs Computing kpt #: 57 total cpu time spent up to now is 78.0 secs Computing kpt #: 58 total cpu time spent up to now is 80.0 secs Computing kpt #: 59 total cpu time spent up to now is 81.8 secs Computing kpt #: 60 total cpu time spent up to now is 83.7 secs Computing kpt #: 61 total cpu time spent up to now is 85.6 secs Computing kpt #: 62 total cpu time spent up to now is 87.8 secs Computing kpt #: 63 total cpu time spent up to now is 89.7 secs Computing kpt #: 64 total cpu time spent up to now is 91.7 secs Computing kpt #: 65 total cpu time spent up to now is 93.6 secs Computing kpt #: 66 total cpu time spent up to now is 95.5 secs Computing kpt #: 67 total cpu time spent up to now is 97.4 secs Computing kpt #: 68 total cpu time spent up to now is 99.3 secs Computing kpt #: 69 total cpu time spent up to now is 100.9 secs Computing kpt #: 70 total cpu time spent up to now is 102.8 secs Computing kpt #: 71 total cpu time spent up to now is 104.7 secs Computing kpt #: 72 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 106.9 secs Computing kpt #: 73 total cpu time spent up to now is 108.9 secs Computing kpt #: 74 total cpu time spent up to now is 110.9 secs Computing kpt #: 75 total cpu time spent up to now is 112.4 secs Computing kpt #: 76 total cpu time spent up to now is 113.9 secs Computing kpt #: 77 total cpu time spent up to now is 115.4 secs Computing kpt #: 78 total cpu time spent up to now is 116.8 secs Computing kpt #: 79 total cpu time spent up to now is 118.8 secs Computing kpt #: 80 total cpu time spent up to now is 120.8 secs Computing kpt #: 81 total cpu time spent up to now is 122.6 secs Computing kpt #: 82 total cpu time spent up to now is 124.0 secs Computing kpt #: 83 total cpu time spent up to now is 125.4 secs Computing kpt #: 84 total cpu time spent up to now is 126.8 secs Computing kpt #: 85 total cpu time spent up to now is 128.1 secs Computing kpt #: 86 total cpu time spent up to now is 129.5 secs Computing kpt #: 87 total cpu time spent up to now is 130.9 secs Computing kpt #: 88 total cpu time spent up to now is 132.3 secs Computing kpt #: 89 total cpu time spent up to now is 133.6 secs Computing kpt #: 90 total cpu time spent up to now is 135.0 secs Computing kpt #: 91 total cpu time spent up to now is 136.4 secs Computing kpt #: 92 total cpu time spent up to now is 137.8 secs Computing kpt #: 93 total cpu time spent up to now is 139.1 secs Computing kpt #: 94 total cpu time spent up to now is 140.5 secs Computing kpt #: 95 total cpu time spent up to now is 141.9 secs Computing kpt #: 96 total cpu time spent up to now is 143.2 secs Computing kpt #: 97 total cpu time spent up to now is 144.5 secs Computing kpt #: 98 total cpu time spent up to now is 145.9 secs Computing kpt #: 99 total cpu time spent up to now is 147.2 secs Computing kpt #: 100 total cpu time spent up to now is 148.6 secs Computing kpt #: 101 total cpu time spent up to now is 149.9 secs Computing kpt #: 102 total cpu time spent up to now is 151.2 secs Computing kpt #: 103 total cpu time spent up to now is 152.4 secs Computing kpt #: 104 total cpu time spent up to now is 153.8 secs Computing kpt #: 105 total cpu time spent up to now is 155.2 secs Computing kpt #: 106 total cpu time spent up to now is 156.6 secs Computing kpt #: 107 total cpu time spent up to now is 157.9 secs Computing kpt #: 108 total cpu time spent up to now is 159.3 secs Computing kpt #: 109 total cpu time spent up to now is 160.6 secs Computing kpt #: 110 total cpu time spent up to now is 162.0 secs Computing kpt #: 111 total cpu time spent up to now is 163.3 secs Computing kpt #: 112 total cpu time spent up to now is 164.7 secs Computing kpt #: 113 total cpu time spent up to now is 166.0 secs Computing kpt #: 114 total cpu time spent up to now is 167.4 secs Computing kpt #: 115 total cpu time spent up to now is 168.7 secs Computing kpt #: 116 total cpu time spent up to now is 170.1 secs Computing kpt #: 117 total cpu time spent up to now is 171.4 secs Computing kpt #: 118 total cpu time spent up to now is 172.8 secs Computing kpt #: 119 total cpu time spent up to now is 174.1 secs Computing kpt #: 120 total cpu time spent up to now is 175.5 secs Computing kpt #: 121 total cpu time spent up to now is 176.8 secs Computing kpt #: 122 total cpu time spent up to now is 178.2 secs Computing kpt #: 123 total cpu time spent up to now is 179.6 secs Computing kpt #: 124 total cpu time spent up to now is 181.0 secs Computing kpt #: 125 total cpu time spent up to now is 182.4 secs Computing kpt #: 126 total cpu time spent up to now is 183.8 secs Computing kpt #: 127 total cpu time spent up to now is 185.2 secs Computing kpt #: 128 total cpu time spent up to now is 186.7 secs Computing kpt #: 129 total cpu time spent up to now is 188.2 secs Computing kpt #: 130 total cpu time spent up to now is 189.7 secs Computing kpt #: 131 total cpu time spent up to now is 191.3 secs Computing kpt #: 132 total cpu time spent up to now is 192.8 secs Computing kpt #: 133 total cpu time spent up to now is 194.3 secs Computing kpt #: 134 total cpu time spent up to now is 195.8 secs Computing kpt #: 135 total cpu time spent up to now is 197.4 secs Computing kpt #: 136 total cpu time spent up to now is 198.9 secs Computing kpt #: 137 total cpu time spent up to now is 200.5 secs Computing kpt #: 138 total cpu time spent up to now is 202.4 secs Computing kpt #: 139 total cpu time spent up to now is 204.4 secs Computing kpt #: 140 total cpu time spent up to now is 206.6 secs Computing kpt #: 141 total cpu time spent up to now is 208.5 secs Computing kpt #: 142 total cpu time spent up to now is 210.2 secs Computing kpt #: 143 total cpu time spent up to now is 211.7 secs Computing kpt #: 144 total cpu time spent up to now is 213.5 secs Computing kpt #: 145 total cpu time spent up to now is 215.0 secs Computing kpt #: 146 total cpu time spent up to now is 216.7 secs Computing kpt #: 147 total cpu time spent up to now is 218.5 secs Computing kpt #: 148 total cpu time spent up to now is 220.3 secs Computing kpt #: 149 total cpu time spent up to now is 222.1 secs Computing kpt #: 150 total cpu time spent up to now is 224.0 secs Computing kpt #: 151 total cpu time spent up to now is 226.1 secs Computing kpt #: 152 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 228.5 secs Computing kpt #: 153 total cpu time spent up to now is 230.6 secs Computing kpt #: 154 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 232.9 secs Computing kpt #: 155 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 235.3 secs Computing kpt #: 156 total cpu time spent up to now is 237.0 secs Computing kpt #: 157 total cpu time spent up to now is 239.8 secs Computing kpt #: 158 total cpu time spent up to now is 241.3 secs Computing kpt #: 159 total cpu time spent up to now is 243.0 secs Computing kpt #: 160 total cpu time spent up to now is 244.8 secs Computing kpt #: 161 total cpu time spent up to now is 246.5 secs Computing kpt #: 162 total cpu time spent up to now is 248.2 secs Computing kpt #: 163 total cpu time spent up to now is 250.0 secs Computing kpt #: 164 total cpu time spent up to now is 251.7 secs Computing kpt #: 165 total cpu time spent up to now is 253.4 secs Computing kpt #: 166 total cpu time spent up to now is 255.4 secs Computing kpt #: 167 total cpu time spent up to now is 257.4 secs Computing kpt #: 168 total cpu time spent up to now is 259.0 secs Computing kpt #: 169 total cpu time spent up to now is 260.5 secs Computing kpt #: 170 total cpu time spent up to now is 262.0 secs Computing kpt #: 171 total cpu time spent up to now is 263.4 secs Computing kpt #: 172 total cpu time spent up to now is 264.7 secs Computing kpt #: 173 total cpu time spent up to now is 266.0 secs Computing kpt #: 174 total cpu time spent up to now is 267.2 secs Computing kpt #: 175 total cpu time spent up to now is 268.5 secs Computing kpt #: 176 total cpu time spent up to now is 269.7 secs Computing kpt #: 177 total cpu time spent up to now is 271.0 secs Computing kpt #: 178 total cpu time spent up to now is 272.2 secs Computing kpt #: 179 total cpu time spent up to now is 273.4 secs Computing kpt #: 180 total cpu time spent up to now is 274.6 secs Computing kpt #: 181 total cpu time spent up to now is 275.8 secs Computing kpt #: 182 total cpu time spent up to now is 277.0 secs Computing kpt #: 183 total cpu time spent up to now is 278.2 secs Computing kpt #: 184 total cpu time spent up to now is 279.4 secs Computing kpt #: 185 total cpu time spent up to now is 280.6 secs Computing kpt #: 186 total cpu time spent up to now is 281.8 secs Computing kpt #: 187 total cpu time spent up to now is 283.0 secs Computing kpt #: 188 total cpu time spent up to now is 284.2 secs Computing kpt #: 189 total cpu time spent up to now is 285.4 secs Computing kpt #: 190 total cpu time spent up to now is 286.6 secs Computing kpt #: 191 total cpu time spent up to now is 287.7 secs Computing kpt #: 192 total cpu time spent up to now is 288.9 secs Computing kpt #: 193 total cpu time spent up to now is 289.9 secs Computing kpt #: 194 total cpu time spent up to now is 291.0 secs Computing kpt #: 195 total cpu time spent up to now is 292.1 secs Computing kpt #: 196 total cpu time spent up to now is 294.0 secs Computing kpt #: 197 total cpu time spent up to now is 295.9 secs Computing kpt #: 198 total cpu time spent up to now is 297.9 secs Computing kpt #: 199 total cpu time spent up to now is 299.8 secs Computing kpt #: 200 total cpu time spent up to now is 301.9 secs Computing kpt #: 201 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 304.4 secs Computing kpt #: 202 total cpu time spent up to now is 306.3 secs Computing kpt #: 203 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 308.7 secs Computing kpt #: 204 total cpu time spent up to now is 310.1 secs Computing kpt #: 205 total cpu time spent up to now is 311.5 secs Computing kpt #: 206 total cpu time spent up to now is 312.7 secs Computing kpt #: 207 total cpu time spent up to now is 313.9 secs Computing kpt #: 208 total cpu time spent up to now is 315.2 secs Computing kpt #: 209 total cpu time spent up to now is 316.4 secs Computing kpt #: 210 total cpu time spent up to now is 317.6 secs Computing kpt #: 211 total cpu time spent up to now is 318.8 secs Computing kpt #: 212 total cpu time spent up to now is 320.0 secs Computing kpt #: 213 total cpu time spent up to now is 321.2 secs Computing kpt #: 214 total cpu time spent up to now is 322.4 secs Computing kpt #: 215 total cpu time spent up to now is 323.6 secs Computing kpt #: 216 total cpu time spent up to now is 324.8 secs Computing kpt #: 217 total cpu time spent up to now is 326.0 secs Computing kpt #: 218 total cpu time spent up to now is 327.3 secs Computing kpt #: 219 total cpu time spent up to now is 328.5 secs Computing kpt #: 220 total cpu time spent up to now is 329.8 secs Computing kpt #: 221 total cpu time spent up to now is 331.0 secs Computing kpt #: 222 total cpu time spent up to now is 332.5 secs Computing kpt #: 223 total cpu time spent up to now is 334.1 secs Computing kpt #: 224 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 336.6 secs Computing kpt #: 225 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 338.9 secs ethr = 2.17E-08, avg # of iterations = 55.0 total cpu time spent up to now is 338.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): 3.3125 3.3125 4.5522 4.5522 4.5522 4.5522 4.6979 4.6979 4.6979 4.6979 5.6044 5.6044 5.8680 5.8680 5.8680 5.8680 5.9302 5.9302 6.1241 6.1241 6.1241 6.1241 6.3779 6.3779 8.0435 8.0435 8.2400 8.2400 8.2400 8.2400 8.6711 8.6711 9.0857 9.0857 9.0857 9.0857 9.1300 9.1300 9.2190 9.2190 9.2190 9.2190 9.4098 9.4098 9.6277 9.6277 9.6277 9.6277 9.7194 9.7194 11.2266 11.2266 11.2266 11.2266 11.2521 11.2521 k = 0.0000 0.0172-0.0000 ( 6647 PWs) bands (ev): 3.3145 3.3145 4.5521 4.5521 4.5524 4.5524 4.6976 4.6976 4.6978 4.6978 5.6032 5.6032 5.8676 5.8676 5.8684 5.8684 5.9300 5.9300 6.1234 6.1234 6.1237 6.1237 6.3772 6.3772 8.0456 8.0456 8.2413 8.2413 8.2431 8.2431 8.6688 8.6688 9.0624 9.0624 9.0868 9.0868 9.1451 9.1451 9.2135 9.2135 9.2308 9.2308 9.4106 9.4106 9.6276 9.6276 9.6280 9.6280 9.7210 9.7210 11.2269 11.2269 11.2280 11.2280 11.2521 11.2521 k = 0.0000 0.0345-0.0000 ( 6647 PWs) bands (ev): 3.3203 3.3203 4.5517 4.5517 4.5530 4.5530 4.6968 4.6968 4.6972 4.6972 5.5997 5.5997 5.8665 5.8665 5.8695 5.8695 5.9295 5.9295 6.1213 6.1213 6.1226 6.1226 6.3750 6.3750 8.0520 8.0520 8.2453 8.2453 8.2526 8.2526 8.6613 8.6613 9.0240 9.0240 9.0901 9.0901 9.1645 9.1645 9.1977 9.1977 9.2614 9.2614 9.4129 9.4129 9.6275 9.6275 9.6288 9.6288 9.7261 9.7261 11.2280 11.2280 11.2322 11.2322 11.2521 11.2521 k = 0.0000 0.0517-0.0000 ( 6659 PWs) bands (ev): 3.3301 3.3301 4.5511 4.5511 4.5541 4.5541 4.6953 4.6953 4.6963 4.6963 5.5940 5.5940 5.8647 5.8647 5.8714 5.8714 5.9287 5.9287 6.1177 6.1177 6.1209 6.1209 6.3714 6.3714 8.0622 8.0622 8.2519 8.2519 8.2685 8.2685 8.6473 8.6473 8.9864 8.9864 9.0950 9.0950 9.1730 9.1730 9.1836 9.1836 9.3008 9.3008 9.4162 9.4162 9.6275 9.6275 9.6301 9.6301 9.7344 9.7344 11.2296 11.2296 11.2389 11.2389 11.2521 11.2521 k = 0.0000 0.0690-0.0000 ( 6667 PWs) bands (ev): 3.3437 3.3437 4.5503 4.5503 4.5555 4.5555 4.6933 4.6933 4.6951 4.6951 5.5860 5.5860 5.8619 5.8619 5.8739 5.8739 5.9278 5.9278 6.1128 6.1128 6.1185 6.1185 6.3664 6.3664 8.0758 8.0758 8.2610 8.2610 8.2907 8.2907 8.6249 8.6249 8.9544 8.9544 9.0999 9.0999 9.1424 9.1424 9.2053 9.2053 9.3428 9.3428 9.4201 9.4201 9.6280 9.6280 9.6319 9.6319 9.7461 9.7461 11.2316 11.2317 11.2473 11.2473 11.2525 11.2525 k = 0.0000 0.0862-0.0000 ( 6683 PWs) bands (ev): 3.3611 3.3611 4.5491 4.5491 4.5572 4.5572 4.6908 4.6908 4.6936 4.6936 5.5759 5.5759 5.8581 5.8581 5.8772 5.8772 5.9270 5.9270 6.1066 6.1066 6.1158 6.1158 6.3601 6.3601 8.0922 8.0922 8.2726 8.2726 8.3190 8.3190 8.5931 8.5931 8.9305 8.9305 9.0905 9.0905 9.1211 9.1211 9.2307 9.2307 9.3848 9.3848 9.4249 9.4249 9.6296 9.6296 9.6340 9.6340 9.7610 9.7610 11.2339 11.2339 11.2499 11.2499 11.2600 11.2600 k = 0.0000 0.1034-0.0000 ( 6675 PWs) bands (ev): 3.3823 3.3823 4.5478 4.5478 4.5593 4.5593 4.6879 4.6879 4.6919 4.6919 5.5636 5.5636 5.8531 5.8531 5.8811 5.8811 5.9264 5.9264 6.0991 6.0991 6.1127 6.1127 6.3527 6.3527 8.1108 8.1108 8.2866 8.2866 8.3526 8.3526 8.5520 8.5520 8.9150 8.9150 9.0525 9.0525 9.1242 9.1242 9.2598 9.2598 9.4262 9.4262 9.4310 9.4310 9.6331 9.6331 9.6365 9.6365 9.7791 9.7791 11.2362 11.2362 11.2485 11.2485 11.2721 11.2721 k = 0.0000 0.1207-0.0000 ( 6671 PWs) bands (ev): 3.4073 3.4073 4.5461 4.5461 4.5615 4.5615 4.6846 4.6846 4.6901 4.6901 5.5494 5.5494 5.8470 5.8470 5.8855 5.8855 5.9262 5.9262 6.0904 6.0904 6.1095 6.1095 6.3441 6.3441 8.1311 8.1311 8.3027 8.3027 8.3903 8.3903 8.5033 8.5033 8.9065 8.9065 9.0082 9.0082 9.1310 9.1310 9.2917 9.2917 9.4392 9.4392 9.4669 9.4669 9.6392 9.6392 9.6395 9.6395 9.8003 9.8003 11.2382 11.2382 11.2459 11.2459 11.2855 11.2855 k = 0.0000 0.1379-0.0000 ( 6683 PWs) bands (ev): 3.4358 3.4358 4.5441 4.5441 4.5638 4.5638 4.6812 4.6812 4.6882 4.6882 5.5333 5.5333 5.8395 5.8395 5.8904 5.8904 5.9265 5.9265 6.0806 6.0806 6.1063 6.1063 6.3346 6.3346 8.1526 8.1526 8.3208 8.3208 8.4297 8.4297 8.4493 8.4493 8.9030 8.9030 8.9643 8.9643 9.1369 9.1369 9.3250 9.3250 9.4502 9.4502 9.5074 9.5074 9.6434 9.6434 9.6493 9.6493 9.8245 9.8245 11.2399 11.2399 11.2420 11.2420 11.2996 11.2997 k = 0.0000 0.1552-0.0000 ( 6671 PWs) bands (ev): 3.4680 3.4680 4.5418 4.5418 4.5660 4.5660 4.6776 4.6776 4.6863 4.6863 5.5153 5.5153 5.8309 5.8309 5.8956 5.8956 5.9274 5.9274 6.0699 6.0699 6.1032 6.1032 6.3242 6.3242 8.1749 8.1749 8.3400 8.3400 8.3926 8.3926 8.4666 8.4666 8.9027 8.9027 8.9261 8.9261 9.1405 9.1405 9.3582 9.3582 9.4645 9.4645 9.5484 9.5484 9.6485 9.6485 9.6647 9.6647 9.8516 9.8516 11.2368 11.2368 11.2409 11.2409 11.3102 11.3103 k = 0.0000 0.1724-0.0000 ( 6671 PWs) bands (ev): 3.5036 3.5036 4.5393 4.5393 4.5682 4.5682 4.6740 4.6740 4.6844 4.6844 5.4954 5.4954 5.8212 5.8212 5.9009 5.9009 5.9289 5.9289 6.0584 6.0584 6.1003 6.1003 6.3131 6.3131 8.1974 8.1974 8.3289 8.3289 8.3663 8.3663 8.4940 8.4940 8.9011 8.9011 8.9037 8.9037 9.1414 9.1414 9.3893 9.3893 9.4820 9.4820 9.5897 9.5897 9.6558 9.6558 9.6877 9.6877 9.8816 9.8816 11.2301 11.2301 11.2413 11.2413 11.3170 11.3170 k = 0.0000 0.1897-0.0000 ( 6667 PWs) bands (ev): 3.5426 3.5426 4.5365 4.5365 4.5701 4.5701 4.6706 4.6706 4.6826 4.6826 5.4738 5.4738 5.8105 5.8105 5.9061 5.9061 5.9310 5.9310 6.0466 6.0466 6.0979 6.0979 6.3014 6.3014 8.2192 8.2192 8.2705 8.2705 8.3882 8.3882 8.5037 8.5037 8.8985 8.8985 8.9051 8.9051 9.1394 9.1394 9.4169 9.4169 9.5017 9.5017 9.6300 9.6300 9.6662 9.6662 9.7215 9.7215 9.9144 9.9144 11.2217 11.2217 11.2407 11.2407 11.3218 11.3218 k = 0.0000 0.2069-0.0000 ( 6679 PWs) bands (ev): 3.5848 3.5848 4.5335 4.5335 4.5715 4.5715 4.6676 4.6676 4.6810 4.6810 5.4503 5.4503 5.7990 5.7990 5.9106 5.9106 5.9337 5.9337 6.0348 6.0348 6.0959 6.0959 6.2892 6.2892 8.2111 8.2111 8.2387 8.2387 8.4129 8.4129 8.4927 8.4927 8.9058 8.9058 8.9227 8.9227 9.1349 9.1349 9.4404 9.4404 9.5222 9.5222 9.6678 9.6678 9.6815 9.6815 9.7683 9.7683 9.9498 9.9498 11.2116 11.2116 11.2392 11.2392 11.3243 11.3243 k = 0.0000 0.2241-0.0000 ( 6687 PWs) bands (ev): 3.6301 3.6301 4.5302 4.5302 4.5723 4.5723 4.6652 4.6652 4.6795 4.6795 5.4249 5.4249 5.7870 5.7870 5.9137 5.9137 5.9369 5.9369 6.0238 6.0238 6.0943 6.0943 6.2765 6.2765 8.1525 8.1525 8.2526 8.2526 8.4390 8.4390 8.4679 8.4679 8.9054 8.9054 8.9691 8.9691 9.1287 9.1287 9.4598 9.4598 9.5418 9.5418 9.7032 9.7032 9.7038 9.7038 9.8270 9.8270 9.9879 9.9879 11.1996 11.1996 11.2366 11.2366 11.3241 11.3241 k = 0.0000 0.2414-0.0000 ( 6679 PWs) bands (ev): 3.6784 3.6784 4.5269 4.5269 4.5724 4.5724 4.6635 4.6635 4.6781 4.6781 5.3975 5.3975 5.7747 5.7747 5.9145 5.9145 5.9406 5.9406 6.0147 6.0147 6.0933 6.0933 6.2636 6.2636 8.0955 8.0955 8.2544 8.2544 8.4431 8.4431 8.4662 8.4662 8.9035 8.9035 9.0279 9.0279 9.1236 9.1236 9.4756 9.4756 9.5593 9.5593 9.7325 9.7325 9.7402 9.7402 9.8944 9.8944 10.0287 10.0287 11.1856 11.1856 11.2330 11.2330 11.3210 11.3210 k = 0.0000 0.2586-0.0000 ( 6679 PWs) bands (ev): 3.7294 3.7294 4.5235 4.5235 4.5716 4.5716 4.6626 4.6626 4.6769 4.6769 5.3681 5.3681 5.7624 5.7624 5.9119 5.9119 5.9448 5.9448 6.0087 6.0087 6.0929 6.0929 6.2504 6.2504 8.0407 8.0407 8.2363 8.2363 8.4318 8.4318 8.4941 8.4941 8.8999 8.8999 9.0759 9.0759 9.1367 9.1367 9.4884 9.4884 9.5750 9.5750 9.7691 9.7691 9.7784 9.7784 9.9671 9.9671 10.0729 10.0729 11.1695 11.1695 11.2281 11.2281 11.3150 11.3150 k = 0.0000 0.2759-0.0000 ( 6675 PWs) bands (ev): 3.7830 3.7830 4.5201 4.5201 4.5701 4.5701 4.6626 4.6626 4.6758 4.6758 5.3363 5.3363 5.7503 5.7503 5.9051 5.9051 5.9496 5.9496 6.0064 6.0064 6.0929 6.0929 6.2370 6.2370 7.9886 7.9886 8.1985 8.1985 8.4372 8.4372 8.5227 8.5227 8.8947 8.8947 9.0802 9.0802 9.1963 9.1963 9.4985 9.4985 9.5909 9.5909 9.8120 9.8120 9.8192 9.8192 10.0414 10.0414 10.1217 10.1217 11.1513 11.1513 11.2217 11.2217 11.3067 11.3067 k = 0.0000 0.2931-0.0000 ( 6663 PWs) bands (ev): 3.8390 3.8390 4.5167 4.5167 4.5678 4.5678 4.6635 4.6635 4.6748 4.6748 5.3022 5.3022 5.7387 5.7387 5.8944 5.8944 5.9547 5.9547 6.0077 6.0077 6.0934 6.0934 6.2236 6.2236 7.9394 7.9394 8.1490 8.1490 8.4534 8.4534 8.5517 8.5517 8.8879 8.8879 9.0700 9.0700 9.2690 9.2690 9.5065 9.5065 9.6098 9.6098 9.8600 9.8600 9.8627 9.8627 10.1117 10.1117 10.1786 10.1786 11.1308 11.1308 11.2131 11.2131 11.2971 11.2971 k = 0.0000 0.3103-0.0000 ( 6663 PWs) bands (ev): 3.8971 3.8971 4.5135 4.5135 4.5648 4.5648 4.6653 4.6653 4.6737 4.6737 5.2655 5.2655 5.7280 5.7280 5.8809 5.8809 5.9604 5.9604 6.0116 6.0116 6.0942 6.0942 6.2101 6.2101 7.8936 7.8936 8.0948 8.0948 8.4750 8.4750 8.5808 8.5808 8.8797 8.8797 9.0568 9.0568 9.3383 9.3383 9.5126 9.5126 9.6362 9.6362 9.9087 9.9087 9.9118 9.9118 10.1730 10.1730 10.2461 10.2461 11.1080 11.1080 11.2010 11.2010 11.2887 11.2905 k = 0.0000 0.3276-0.0000 ( 6659 PWs) bands (ev): 3.9571 3.9571 4.5105 4.5105 4.5615 4.5615 4.6677 4.6677 4.6726 4.6726 5.2262 5.2262 5.7183 5.7183 5.8654 5.8654 5.9665 5.9665 6.0172 6.0172 6.0954 6.0954 6.1968 6.1968 7.8514 7.8514 8.0396 8.0396 8.4990 8.4990 8.6099 8.6099 8.8703 8.8703 9.0423 9.0423 9.3964 9.3964 9.5171 9.5171 9.6756 9.6756 9.9569 9.9569 9.9664 9.9664 10.2274 10.2274 10.3197 10.3197 11.0829 11.0829 11.1841 11.1841 11.2613 11.2613 k = 0.0000 0.3448-0.0000 ( 6656 PWs) bands (ev): 4.0186 4.0186 4.5077 4.5077 4.5580 4.5580 4.6708 4.6708 4.6713 4.6713 5.1843 5.1843 5.7100 5.7100 5.8488 5.8488 5.9731 5.9731 6.0237 6.0237 6.0967 6.0967 6.1835 6.1835 7.8132 7.8132 7.9857 7.9857 8.5240 8.5240 8.6387 8.6387 8.8597 8.8597 9.0271 9.0271 9.4386 9.4386 9.5202 9.5202 9.7315 9.7315 10.0070 10.0070 10.0232 10.0232 10.2788 10.2788 10.3923 10.3923 11.0554 11.0554 11.1616 11.1616 11.2279 11.2279 k = 0.0000 0.3621-0.0000 ( 6632 PWs) bands (ev): 4.0812 4.0812 4.5052 4.5052 4.5545 4.5545 4.6698 4.6698 4.6744 4.6744 5.1397 5.1397 5.7032 5.7032 5.8318 5.8318 5.9802 5.9802 6.0306 6.0306 6.0981 6.0981 6.1706 6.1706 7.7793 7.7793 7.9342 7.9342 8.5493 8.5493 8.6672 8.6672 8.8482 8.8482 9.0113 9.0113 9.4660 9.4660 9.5223 9.5223 9.8016 9.8016 10.0582 10.0582 10.0811 10.0811 10.3292 10.3292 10.4584 10.4584 11.0255 11.0255 11.1340 11.1340 11.1915 11.1915 k = 0.0000 0.3793-0.0000 ( 6628 PWs) bands (ev): 4.1444 4.1444 4.5029 4.5029 4.5513 4.5513 4.6678 4.6678 4.6786 4.6786 5.0926 5.0926 5.6982 5.6982 5.8147 5.8147 5.9877 5.9877 6.0374 6.0374 6.0994 6.0994 6.1579 6.1579 7.7497 7.7497 7.8862 7.8862 8.5743 8.5743 8.6951 8.6951 8.8359 8.8359 8.9950 8.9950 9.4831 9.4831 9.5234 9.5234 9.8806 9.8806 10.1098 10.1098 10.1396 10.1396 10.3790 10.3790 10.5141 10.5141 10.9934 10.9934 11.1024 11.1024 11.1527 11.1527 k = 0.0000 0.3966-0.0000 ( 6628 PWs) bands (ev): 4.2077 4.2077 4.5009 4.5009 4.5487 4.5487 4.6652 4.6652 4.6833 4.6833 5.0433 5.0433 5.6950 5.6950 5.7978 5.7978 5.9956 5.9956 6.0437 6.0437 6.1006 6.1006 6.1458 6.1458 7.7249 7.7249 7.8422 7.8422 8.5988 8.5988 8.7222 8.7222 8.8227 8.8227 8.9783 8.9783 9.4939 9.4939 9.5238 9.5238 9.9630 9.9630 10.1608 10.1608 10.1978 10.1978 10.4281 10.4281 10.5561 10.5561 10.9592 10.9592 11.0683 11.0683 11.1122 11.1122 k = 0.0000 0.4138-0.0000 ( 6628 PWs) bands (ev): 4.2701 4.2701 4.4991 4.4991 4.5471 4.5471 4.6617 4.6617 4.6889 4.6889 4.9923 4.9923 5.6937 5.6937 5.7816 5.7816 6.0038 6.0038 6.0492 6.0492 6.1015 6.1015 6.1344 6.1344 7.7050 7.7050 7.8028 7.8028 8.6226 8.6226 8.7485 8.7485 8.8088 8.8088 8.9611 8.9611 9.5011 9.5011 9.5235 9.5235 10.0451 10.0451 10.2099 10.2099 10.2547 10.2547 10.4756 10.4756 10.5832 10.5832 10.9231 10.9231 11.0333 11.0333 11.0712 11.0712 k = 0.0000 0.4310-0.0000 ( 6628 PWs) bands (ev): 4.3301 4.3301 4.4974 4.4974 4.5474 4.5474 4.6568 4.6568 4.6955 4.6955 4.9402 4.9402 5.6944 5.6944 5.7662 5.7662 6.0124 6.0124 6.0533 6.0533 6.1021 6.1021 6.1242 6.1242 7.6902 7.6902 7.7684 7.7684 8.6454 8.6454 8.7734 8.7734 8.7946 8.7946 8.9434 8.9434 9.5061 9.5061 9.5229 9.5229 10.1237 10.1237 10.2554 10.2554 10.3092 10.3092 10.5187 10.5187 10.5976 10.5976 10.8854 10.8854 10.9992 10.9992 11.0309 11.0309 k = 0.0000 0.4483-0.0000 ( 6612 PWs) bands (ev): 4.3853 4.3853 4.4955 4.4955 4.5511 4.5511 4.6498 4.6498 4.7040 4.7040 4.8883 4.8883 5.6971 5.6971 5.7518 5.7518 6.0211 6.0211 6.0555 6.0555 6.1025 6.1025 6.1155 6.1155 7.6806 7.6806 7.7392 7.7392 8.6674 8.6674 8.7778 8.7778 8.7992 8.7992 8.9252 8.9252 9.5099 9.5099 9.5218 9.5218 10.1960 10.1960 10.2947 10.2947 10.3601 10.3601 10.5462 10.5462 10.6116 10.6116 10.8466 10.8466 10.9685 10.9685 10.9933 10.9933 k = 0.0000 0.4655-0.0000 ( 6624 PWs) bands (ev): 4.4313 4.4313 4.4929 4.4929 4.5608 4.5608 4.6394 4.6394 4.7156 4.7156 4.8386 4.8386 5.7018 5.7018 5.7386 5.7386 6.0298 6.0298 6.0550 6.0550 6.1026 6.1026 6.1091 6.1091 7.6764 7.6764 7.7154 7.7154 8.6883 8.6883 8.7620 8.7620 8.8222 8.8222 8.9062 8.9062 9.5128 9.5128 9.5205 9.5205 10.2583 10.2583 10.3241 10.3241 10.4063 10.4063 10.5424 10.5424 10.6430 10.6430 10.8069 10.8069 10.9439 10.9439 10.9611 10.9611 k = 0.0000 0.4828-0.0000 ( 6608 PWs) bands (ev): 4.4630 4.4630 4.4886 4.4886 4.5791 4.5791 4.6241 4.6241 4.7327 4.7327 4.7941 4.7941 5.7084 5.7084 5.7269 5.7269 6.0382 6.0382 6.0517 6.0517 6.1028 6.1028 6.1052 6.1052 7.6777 7.6777 7.6973 7.6973 8.7082 8.7082 8.7450 8.7450 8.8446 8.8446 8.8866 8.8866 9.5151 9.5151 9.5190 9.5190 10.3059 10.3059 10.3387 10.3387 10.4477 10.4477 10.5183 10.5183 10.6835 10.6835 10.7665 10.7665 10.9288 10.9288 10.9377 10.9377 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): 4.4802 4.4802 4.4802 4.4802 4.6028 4.6028 4.6028 4.6028 4.7582 4.7582 4.7582 4.7582 5.7168 5.7168 5.7168 5.7168 6.0458 6.0458 6.0458 6.0458 6.1034 6.1034 6.1034 6.1034 7.6847 7.6847 7.6847 7.6847 8.7271 8.7271 8.7271 8.7271 8.8660 8.8660 8.8660 8.8660 9.5172 9.5172 9.5172 9.5172 10.3335 10.3335 10.3335 10.3335 10.4852 10.4852 10.4852 10.4852 10.7253 10.7253 10.7253 10.7253 10.9264 10.9264 10.9264 10.9264 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): 4.4802 4.4802 4.4802 4.4802 4.6028 4.6028 4.6028 4.6028 4.7582 4.7582 4.7582 4.7582 5.7168 5.7168 5.7168 5.7168 6.0458 6.0458 6.0458 6.0458 6.1034 6.1034 6.1034 6.1034 7.6847 7.6847 7.6847 7.6847 8.7271 8.7271 8.7271 8.7271 8.8660 8.8660 8.8660 8.8660 9.5172 9.5172 9.5172 9.5172 10.3335 10.3335 10.3335 10.3335 10.4852 10.4852 10.4852 10.4852 10.7253 10.7253 10.7253 10.7253 10.9264 10.9264 10.9264 10.9264 k = 0.0172 0.5000-0.0000 ( 6618 PWs) bands (ev): 4.4802 4.4802 4.4808 4.4808 4.5995 4.5995 4.6068 4.6068 4.7539 4.7539 4.7635 4.7635 5.7106 5.7106 5.7233 5.7233 6.0421 6.0421 6.0487 6.0487 6.1006 6.1006 6.1057 6.1057 7.6818 7.6818 7.6851 7.6851 8.7263 8.7263 8.7298 8.7298 8.8651 8.8651 8.8696 8.8696 9.5163 9.5163 9.5205 9.5205 10.3142 10.3142 10.3421 10.3421 10.4732 10.4732 10.5045 10.5045 10.7238 10.7238 10.7297 10.7297 10.9197 10.9197 10.9334 10.9334 k = 0.0345 0.5000-0.0000 ( 6624 PWs) bands (ev): 4.4803 4.4803 4.4822 4.4822 4.5968 4.5968 4.6115 4.6115 4.7506 4.7506 4.7697 4.7697 5.7048 5.7048 5.7301 5.7301 6.0377 6.0377 6.0509 6.0509 6.0972 6.0972 6.1078 6.1078 7.6758 7.6758 7.6837 7.6837 8.7245 8.7245 8.7377 8.7377 8.8651 8.8651 8.8781 8.8781 9.5152 9.5152 9.5288 9.5288 10.2863 10.2863 10.3392 10.3392 10.4691 10.4691 10.5295 10.5295 10.7202 10.7202 10.7419 10.7419 10.9123 10.9123 10.9417 10.9417 k = 0.0517 0.5000-0.0000 ( 6632 PWs) bands (ev): 4.4804 4.4804 4.4844 4.4844 4.5947 4.5947 4.6170 4.6170 4.7485 4.7485 4.7770 4.7770 5.6995 5.6995 5.7372 5.7372 6.0328 6.0328 6.0522 6.0522 6.0929 6.0929 6.1100 6.1100 7.6665 7.6665 7.6804 7.6804 8.7211 8.7211 8.7504 8.7504 8.8663 8.8663 8.8919 8.8919 9.5135 9.5135 9.5423 9.5423 10.2520 10.2520 10.3268 10.3268 10.4715 10.4715 10.5587 10.5587 10.7146 10.7146 10.7607 10.7607 10.9038 10.9038 10.9519 10.9519 k = 0.0690 0.5000-0.0000 ( 6646 PWs) bands (ev): 4.4805 4.4805 4.4873 4.4873 4.5930 4.5930 4.6230 4.6230 4.7478 4.7478 4.7853 4.7853 5.6945 5.6945 5.7445 5.7445 6.0275 6.0275 6.0526 6.0526 6.0877 6.0877 6.1122 6.1122 7.6542 7.6542 7.6752 7.6752 8.7159 8.7159 8.7678 8.7678 8.8699 8.8699 8.9107 8.9107 9.5112 9.5112 9.5606 9.5606 10.2130 10.2130 10.3084 10.3084 10.4777 10.4777 10.5910 10.5910 10.7078 10.7078 10.7846 10.7846 10.8943 10.8943 10.9642 10.9642 k = 0.0862 0.5000-0.0000 ( 6644 PWs) bands (ev): 4.4806 4.4806 4.4907 4.4907 4.5916 4.5916 4.6294 4.6294 4.7489 4.7489 4.7950 4.7950 5.6900 5.6900 5.7519 5.7519 6.0219 6.0219 6.0523 6.0523 6.0816 6.0816 6.1147 6.1147 7.6391 7.6391 7.6675 7.6675 8.7091 8.7091 8.7894 8.7894 8.8768 8.8768 8.9342 8.9342 9.5082 9.5082 9.5834 9.5834 10.1705 10.1705 10.2864 10.2864 10.4859 10.4859 10.6246 10.6246 10.7014 10.7014 10.8120 10.8120 10.8844 10.8844 10.9786 10.9786 k = 0.1034 0.5000-0.0000 ( 6644 PWs) bands (ev): 4.4804 4.4804 4.4943 4.4943 4.5907 4.5907 4.6357 4.6357 4.7523 4.7523 4.8061 4.8061 5.6859 5.6859 5.7593 5.7593 6.0161 6.0161 6.0511 6.0511 6.0746 6.0746 6.1173 6.1173 7.6215 7.6215 7.6567 7.6567 8.7015 8.7015 8.8148 8.8148 8.8876 8.8876 8.9617 8.9617 9.5045 9.5045 9.6102 9.6102 10.1257 10.1257 10.2624 10.2624 10.4945 10.4945 10.6531 10.6531 10.7021 10.7021 10.8414 10.8414 10.8756 10.8756 10.9948 10.9948 k = 0.1207 0.5000-0.0000 ( 6648 PWs) bands (ev): 4.4801 4.4801 4.4978 4.4978 4.5902 4.5902 4.6414 4.6414 4.7585 4.7585 4.8189 4.8189 5.6823 5.6823 5.7666 5.7666 6.0102 6.0102 6.0490 6.0490 6.0671 6.0671 6.1202 6.1202 7.6018 7.6018 7.6423 7.6423 8.6946 8.6946 8.8436 8.8436 8.9024 8.9024 8.9928 8.9928 9.5001 9.5001 9.6405 9.6405 10.0793 10.0793 10.2373 10.2373 10.5025 10.5025 10.6598 10.6598 10.7264 10.7264 10.8602 10.8602 10.8808 10.8808 11.0127 11.0127 k = 0.1379 0.5000-0.0000 ( 6646 PWs) bands (ev): 4.4794 4.4794 4.5009 4.5009 4.5900 4.5900 4.6461 4.6461 4.7681 4.7681 4.8335 4.8335 5.6791 5.6791 5.7738 5.7738 6.0045 6.0045 6.0456 6.0456 6.0596 6.0596 6.1232 6.1232 7.5801 7.5801 7.6236 7.6236 8.6896 8.6896 8.8753 8.8753 8.9211 8.9211 9.0267 9.0267 9.4950 9.4950 9.6740 9.6740 10.0324 10.0324 10.2116 10.2116 10.5087 10.5087 10.6521 10.6521 10.7660 10.7660 10.8583 10.8583 10.9116 10.9116 11.0320 11.0320 k = 0.1552 0.5000-0.0000 ( 6650 PWs) bands (ev): 4.4785 4.4785 4.5033 4.5033 4.5904 4.5904 4.6495 4.6495 4.7811 4.7811 4.8500 4.8500 5.6763 5.6763 5.7808 5.7808 5.9989 5.9989 6.0398 6.0398 6.0535 6.0535 6.1264 6.1264 7.5566 7.5566 7.6002 7.6002 8.6879 8.6879 8.9093 8.9093 8.9438 8.9438 9.0627 9.0627 9.4891 9.4891 9.7101 9.7101 9.9857 9.9857 10.1858 10.1858 10.5117 10.5117 10.6405 10.6405 10.8067 10.8067 10.8624 10.8624 10.9464 10.9464 11.0527 11.0527 k = 0.1724 0.5000-0.0000 ( 6654 PWs) bands (ev): 4.4773 4.4773 4.5048 4.5048 4.5913 4.5913 4.6518 4.6518 4.7975 4.7975 4.8687 4.8687 5.6739 5.6739 5.7875 5.7875 5.9938 5.9938 6.0313 6.0313 6.0493 6.0493 6.1296 6.1296 7.5314 7.5314 7.5718 7.5718 8.6906 8.6906 8.9444 8.9444 8.9709 8.9709 9.1003 9.1003 9.4824 9.4824 9.7483 9.7483 9.9402 9.9402 10.1599 10.1599 10.5103 10.5103 10.6274 10.6274 10.8336 10.8336 10.8879 10.8879 10.9829 10.9829 11.0748 11.0748 k = 0.1897 0.5000-0.0000 ( 6654 PWs) bands (ev): 4.4757 4.4757 4.5052 4.5052 4.5926 4.5926 4.6531 4.6531 4.8170 4.8170 4.8895 4.8895 5.6719 5.6719 5.7937 5.7937 5.9892 5.9892 6.0213 6.0213 6.0461 6.0461 6.1330 6.1330 7.5044 7.5044 7.5384 7.5384 8.6986 8.6986 8.9790 8.9790 9.0035 9.0035 9.1387 9.1387 9.4751 9.4751 9.7880 9.7880 9.8966 9.8966 10.1343 10.1343 10.5035 10.5035 10.6132 10.6132 10.8487 10.8487 10.9329 10.9329 11.0216 11.0216 11.0982 11.0982 k = 0.2069 0.5000-0.0000 ( 6650 PWs) bands (ev): 4.4739 4.4739 4.5046 4.5046 4.5943 4.5943 4.6537 4.6537 4.8391 4.8391 4.9124 4.9124 5.6702 5.6702 5.7996 5.7996 5.9851 5.9851 6.0106 6.0106 6.0434 6.0434 6.1365 6.1365 7.4750 7.4750 7.5008 7.5008 8.7120 8.7120 9.0126 9.0126 9.0416 9.0416 9.1774 9.1774 9.4670 9.4670 9.8284 9.8284 9.8556 9.8556 10.1089 10.1089 10.4907 10.4907 10.5982 10.5982 10.8659 10.8659 10.9821 10.9821 11.0635 11.0635 11.1234 11.1234 k = 0.2241 0.5000-0.0000 ( 6638 PWs) bands (ev): 4.4716 4.4716 4.5030 4.5030 4.5963 4.5963 4.6538 4.6538 4.8635 4.8635 4.9373 4.9373 5.6689 5.6689 5.8050 5.8050 5.9817 5.9817 5.9997 5.9997 6.0410 6.0410 6.1400 6.1400 7.4417 7.4417 7.4608 7.4608 8.7312 8.7312 9.0463 9.0463 9.0834 9.0834 9.2156 9.2156 9.4586 9.4586 9.8179 9.8179 9.8687 9.8687 10.0839 10.0839 10.4718 10.4718 10.5823 10.5823 10.8898 10.8898 11.0289 11.0289 11.1089 11.1089 11.1525 11.1525 k = 0.2414 0.5000-0.0000 ( 6630 PWs) bands (ev): 4.4691 4.4691 4.5005 4.5005 4.5985 4.5985 4.6536 4.6536 4.8895 4.8895 4.9642 4.9642 5.6679 5.6679 5.8100 5.8100 5.9785 5.9785 5.9893 5.9893 6.0388 6.0388 6.1436 6.1436 7.4007 7.4007 7.4229 7.4229 8.7560 8.7560 9.0808 9.0808 9.1274 9.1274 9.2526 9.2526 9.4503 9.4503 9.7839 9.7839 9.9080 9.9080 10.0594 10.0594 10.4472 10.4472 10.5656 10.5656 10.9216 10.9216 11.0709 11.0709 11.1514 11.1514 11.1929 11.1929 k = 0.2586 0.5000-0.0000 ( 6630 PWs) bands (ev): 4.4663 4.4663 4.4972 4.4972 4.6007 4.6007 4.6534 4.6534 4.9169 4.9169 4.9927 4.9927 5.6673 5.6673 5.8147 5.8147 5.9737 5.9737 5.9815 5.9815 6.0369 6.0369 6.1472 6.1472 7.3522 7.3522 7.3875 7.3875 8.7860 8.7860 9.1165 9.1165 9.1726 9.1726 9.2873 9.2873 9.4430 9.4430 9.7541 9.7541 9.9452 9.9452 10.0354 10.0354 10.4172 10.4172 10.5480 10.5480 10.9616 10.9616 11.1085 11.1085 11.1841 11.1841 11.2497 11.2497 k = 0.2759 0.5000-0.0000 ( 6630 PWs) bands (ev): 4.4633 4.4633 4.4935 4.4935 4.6029 4.6029 4.6531 4.6531 4.9451 4.9451 5.0227 5.0227 5.6669 5.6669 5.8192 5.8192 5.9650 5.9650 5.9788 5.9788 6.0352 6.0352 6.1509 6.1509 7.2997 7.2997 7.3521 7.3521 8.8208 8.8208 9.1531 9.1531 9.2181 9.2181 9.3178 9.3178 9.4388 9.4388 9.7286 9.7286 9.9780 9.9780 10.0136 10.0136 10.3825 10.3825 10.5297 10.5297 11.0101 11.0101 11.1433 11.1433 11.2124 11.2124 11.3157 11.3157 k = 0.2931 0.5000-0.0000 ( 6636 PWs) bands (ev): 4.4601 4.4601 4.4895 4.4895 4.6050 4.6050 4.6528 4.6528 4.9737 4.9737 5.0538 5.0538 5.6668 5.6668 5.8237 5.8237 5.9554 5.9554 5.9781 5.9781 6.0338 6.0338 6.1546 6.1546 7.2450 7.2450 7.3157 7.3157 8.8602 8.8602 9.1905 9.1905 9.2627 9.2627 9.3417 9.3417 9.4412 9.4412 9.7071 9.7071 9.9817 9.9817 10.0178 10.0178 10.3434 10.3434 10.5107 10.5107 11.0664 11.0664 11.1765 11.1765 11.2396 11.2396 11.3858 11.3858 k = 0.3103 0.5000-0.0000 ( 6648 PWs) bands (ev): 4.4567 4.4567 4.4853 4.4853 4.6069 4.6069 4.6525 4.6525 5.0023 5.0023 5.0856 5.0856 5.6670 5.6670 5.8284 5.8284 5.9462 5.9462 5.9783 5.9783 6.0327 6.0327 6.1583 6.1583 7.1893 7.1893 7.2785 7.2785 8.9034 8.9034 9.2277 9.2277 9.3029 9.3029 9.3592 9.3592 9.4534 9.4534 9.6896 9.6896 9.9599 9.9599 10.0441 10.0441 10.3007 10.3007 10.4911 10.4911 11.1288 11.1288 11.2100 11.2100 11.2670 11.2670 11.4578 11.4578 k = 0.3276 0.5000-0.0000 ( 6654 PWs) bands (ev): 4.4533 4.4533 4.4810 4.4810 4.6086 4.6086 4.6524 4.6524 5.0303 5.0303 5.1177 5.1177 5.6675 5.6675 5.8334 5.8334 5.9376 5.9376 5.9790 5.9790 6.0319 6.0319 6.1620 6.1620 7.1334 7.1334 7.2406 7.2406 8.9501 8.9501 9.2632 9.2632 9.3296 9.3296 9.3819 9.3819 9.4737 9.4737 9.6758 9.6758 9.9362 9.9362 10.0683 10.0683 10.2547 10.2547 10.4709 10.4709 11.1905 11.1905 11.2481 11.2481 11.2972 11.2972 11.5304 11.5304 k = 0.3448 0.5000-0.0000 ( 6656 PWs) bands (ev): 4.4498 4.4498 4.4769 4.4769 4.6102 4.6102 4.6523 4.6523 5.0573 5.0573 5.1496 5.1496 5.6682 5.6682 5.8388 5.8388 5.9299 5.9299 5.9802 5.9802 6.0314 6.0314 6.1657 6.1657 7.0783 7.0783 7.2025 7.2025 8.9999 8.9999 9.2917 9.2917 9.3442 9.3442 9.4175 9.4175 9.4976 9.4976 9.6651 9.6651 9.9119 9.9119 10.0891 10.0891 10.2061 10.2061 10.4502 10.4502 11.2371 11.2371 11.2919 11.2919 11.3428 11.3428 11.6025 11.6025 k = 0.3621 0.5000-0.0000 ( 6648 PWs) bands (ev): 4.4464 4.4464 4.4730 4.4730 4.6116 4.6116 4.6523 4.6523 5.0827 5.0827 5.1808 5.1808 5.6691 5.6691 5.8447 5.8447 5.9231 5.9231 5.9816 5.9816 6.0312 6.0312 6.1693 6.1693 7.0249 7.0249 7.1649 7.1649 9.0521 9.0521 9.3036 9.3036 9.3674 9.3674 9.4570 9.4570 9.5221 9.5221 9.6574 9.6574 9.8871 9.8871 10.1065 10.1065 10.1555 10.1555 10.4294 10.4294 11.2692 11.2692 11.3239 11.3239 11.4196 11.4196 11.6728 11.6728 k = 0.3793 0.5000-0.0000 ( 6652 PWs) bands (ev): 4.4431 4.4431 4.4694 4.4694 4.6128 4.6128 4.6523 4.6523 5.1061 5.1061 5.2106 5.2106 5.6701 5.6701 5.8511 5.8511 5.9174 5.9174 5.9833 5.9833 6.0313 6.0313 6.1729 6.1729 6.9740 6.9740 7.1284 7.1284 9.1064 9.1064 9.3032 9.3032 9.4000 9.4000 9.4951 9.4951 9.5455 9.5455 9.6525 9.6525 9.8615 9.8615 10.1037 10.1037 10.1207 10.1207 10.4088 10.4088 11.2951 11.2951 11.3480 11.3480 11.5140 11.5140 11.7404 11.7404 k = 0.3966 0.5000-0.0000 ( 6650 PWs) bands (ev): 4.4400 4.4400 4.4662 4.4662 4.6138 4.6138 4.6524 4.6524 5.1270 5.1270 5.2385 5.2385 5.6712 5.6712 5.8576 5.8576 5.9128 5.9128 5.9850 5.9850 6.0316 6.0316 6.1763 6.1763 6.9268 6.9268 7.0939 7.0939 9.1621 9.1621 9.2992 9.2992 9.4349 9.4349 9.5297 9.5297 9.5668 9.5668 9.6506 9.6506 9.8351 9.8351 10.0519 10.0519 10.1321 10.1321 10.3886 10.3886 11.3177 11.3177 11.3687 11.3687 11.6170 11.6170 11.8039 11.8039 k = 0.4138 0.5000-0.0000 ( 6646 PWs) bands (ev): 4.4373 4.4373 4.4634 4.4634 4.6146 4.6146 4.6524 4.6524 5.1453 5.1453 5.2637 5.2637 5.6723 5.6723 5.8638 5.8638 5.9096 5.9096 5.9868 5.9868 6.0321 6.0321 6.1795 6.1795 6.8842 6.8842 7.0623 7.0623 9.2184 9.2184 9.2947 9.2947 9.4685 9.4685 9.5587 9.5587 9.5855 9.5855 9.6524 9.6524 9.8075 9.8075 10.0012 10.0012 10.1411 10.1411 10.3695 10.3695 11.3373 11.3373 11.3866 11.3866 11.7246 11.7246 11.8621 11.8621 k = 0.4310 0.5000-0.0000 ( 6644 PWs) bands (ev): 4.4349 4.4349 4.4611 4.4611 4.6153 4.6153 4.6525 4.6525 5.1605 5.1605 5.2855 5.2855 5.6733 5.6733 5.8691 5.8691 5.9078 5.9078 5.9884 5.9884 6.0328 6.0328 6.1823 6.1823 6.8472 6.8472 7.0346 7.0346 9.2726 9.2726 9.2928 9.2928 9.4982 9.4982 9.5801 9.5801 9.6018 9.6018 9.6584 9.6584 9.7791 9.7791 9.9535 9.9535 10.1479 10.1479 10.3522 10.3522 11.3539 11.3539 11.4019 11.4019 11.8333 11.8333 11.9139 11.9139 k = 0.4483 0.5000-0.0000 ( 6648 PWs) bands (ev): 4.4330 4.4330 4.4592 4.4592 4.6159 4.6159 4.6526 4.6526 5.1724 5.1724 5.3033 5.3033 5.6742 5.6742 5.8731 5.8731 5.9075 5.9075 5.9899 5.9899 6.0334 6.0334 6.1848 6.1848 6.8170 6.8170 7.0117 7.0117 9.2847 9.2847 9.3328 9.3328 9.5194 9.5194 9.5946 9.5946 9.6171 9.6171 9.6669 9.6669 9.7507 9.7507 9.9112 9.9112 10.1529 10.1529 10.3374 10.3374 11.3672 11.3672 11.4143 11.4143 11.9337 11.9337 11.9626 11.9626 k = 0.4655 0.5000-0.0000 ( 6644 PWs) bands (ev): 4.4316 4.4316 4.4579 4.4579 4.6162 4.6162 4.6526 4.6526 5.1810 5.1810 5.3166 5.3166 5.6748 5.6748 5.8756 5.8756 5.9081 5.9081 5.9911 5.9911 6.0340 6.0340 6.1867 6.1867 6.7946 6.7946 6.9946 6.9946 9.2827 9.2827 9.3853 9.3853 9.5255 9.5255 9.6082 9.6082 9.6307 9.6307 9.6739 9.6739 9.7246 9.7246 9.8773 9.8773 10.1563 10.1563 10.3260 10.3260 11.3771 11.3771 11.4234 11.4234 11.9826 11.9826 12.0414 12.0414 k = 0.4828 0.5000-0.0000 ( 6636 PWs) bands (ev): 4.4307 4.4307 4.4571 4.4571 4.6165 4.6165 4.6527 4.6527 5.1862 5.1862 5.3247 5.3247 5.6752 5.6752 5.8768 5.8768 5.9090 5.9090 5.9919 5.9919 6.0344 6.0344 6.1879 6.1879 6.7807 6.7807 6.9841 6.9841 9.2812 9.2812 9.4323 9.4323 9.5141 9.5141 9.6226 9.6226 9.6405 9.6405 9.6757 9.6757 9.7056 9.7056 9.8550 9.8550 10.1582 10.1582 10.3187 10.3187 11.3831 11.3831 11.4291 11.4291 12.0040 12.0040 12.1087 12.1087 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): 4.4305 4.4305 4.4568 4.4568 4.6165 4.6165 4.6527 4.6527 5.1879 5.1879 5.3275 5.3275 5.6754 5.6754 5.8772 5.8772 5.9094 5.9094 5.9921 5.9921 6.0345 6.0345 6.1883 6.1883 6.7760 6.7760 6.9805 6.9805 9.2807 9.2807 9.4595 9.4595 9.4987 9.4987 9.6302 9.6302 9.6436 9.6436 9.6747 9.6747 9.6988 9.6988 9.8472 9.8472 10.1589 10.1589 10.3163 10.3163 11.3851 11.3851 11.4310 11.4310 12.0111 12.0111 12.1301 12.1301 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): 4.4305 4.4305 4.4568 4.4568 4.6165 4.6165 4.6527 4.6527 5.1879 5.1879 5.3275 5.3275 5.6754 5.6754 5.8772 5.8772 5.9094 5.9094 5.9921 5.9921 6.0345 6.0345 6.1883 6.1883 6.7760 6.7760 6.9805 6.9805 9.2807 9.2807 9.4595 9.4595 9.4987 9.4987 9.6302 9.6302 9.6436 9.6436 9.6747 9.6747 9.6988 9.6988 9.8472 9.8472 10.1589 10.1589 10.3163 10.3163 11.3851 11.3851 11.4310 11.4310 12.0111 12.0111 12.1301 12.1301 k = 0.4878 0.4878-0.0000 ( 6636 PWs) bands (ev): 4.4307 4.4307 4.4571 4.4571 4.6165 4.6165 4.6527 4.6527 5.1862 5.1862 5.3247 5.3247 5.6752 5.6752 5.8768 5.8768 5.9090 5.9090 5.9919 5.9919 6.0344 6.0344 6.1879 6.1879 6.7807 6.7807 6.9841 6.9841 9.2812 9.2812 9.4323 9.4323 9.5141 9.5141 9.6224 9.6224 9.6400 9.6400 9.6780 9.6780 9.7041 9.7041 9.8550 9.8550 10.1582 10.1582 10.3188 10.3188 11.3831 11.3831 11.4291 11.4291 12.0041 12.0041 12.1114 12.1114 k = 0.4756 0.4756-0.0000 ( 6652 PWs) bands (ev): 4.4316 4.4316 4.4579 4.4579 4.6162 4.6162 4.6526 4.6526 5.1804 5.1804 5.3172 5.3172 5.6749 5.6749 5.8759 5.8759 5.9078 5.9078 5.9911 5.9911 6.0340 6.0340 6.1866 6.1866 6.7946 6.7946 6.9947 6.9947 9.2827 9.2827 9.3849 9.3849 9.5257 9.5257 9.6047 9.6047 9.6311 9.6311 9.6892 9.6892 9.7126 9.7126 9.8768 9.8768 10.1563 10.1563 10.3261 10.3261 11.3771 11.3771 11.4236 11.4236 11.9834 11.9834 12.0581 12.0581 k = 0.4634 0.4634-0.0000 ( 6636 PWs) bands (ev): 4.4330 4.4330 4.4592 4.4592 4.6159 4.6159 4.6526 4.6526 5.1692 5.1692 5.3064 5.3064 5.6744 5.6744 5.8745 5.8745 5.9059 5.9059 5.9899 5.9899 6.0336 6.0336 6.1847 6.1847 6.8170 6.8170 7.0121 7.0121 9.2850 9.2850 9.3316 9.3316 9.5179 9.5179 9.5864 9.5864 9.6246 9.6246 9.6981 9.6981 9.7226 9.7226 9.9093 9.9093 10.1529 10.1529 10.3380 10.3380 11.3672 11.3672 11.4150 11.4150 11.9499 11.9499 11.9826 11.9826 k = 0.4512 0.4512-0.0000 ( 6646 PWs) bands (ev): 4.4349 4.4349 4.4611 4.4611 4.6153 4.6153 4.6525 4.6525 5.1507 5.1507 5.2949 5.2949 5.6740 5.6740 5.8730 5.8730 5.9036 5.9036 5.9884 5.9884 6.0332 6.0332 6.1822 6.1822 6.8472 6.8472 7.0356 7.0356 9.2755 9.2755 9.2879 9.2879 9.4909 9.4909 9.5726 9.5726 9.6216 9.6216 9.6995 9.6995 9.7342 9.7342 9.9485 9.9485 10.1479 10.1479 10.3537 10.3537 11.3539 11.3539 11.4040 11.4040 11.8922 11.8922 11.9089 11.9089 k = 0.4390 0.4390-0.0000 ( 6642 PWs) bands (ev): 4.4372 4.4372 4.4634 4.4634 4.6147 4.6147 4.6524 4.6524 5.1230 5.1230 5.2853 5.2853 5.6738 5.6738 5.8713 5.8713 5.9010 5.9010 5.9868 5.9868 6.0331 6.0331 6.1791 6.1791 6.8842 6.8842 7.0646 7.0646 9.2187 9.2187 9.2907 9.2907 9.4536 9.4536 9.5593 9.5593 9.6208 9.6208 9.6960 9.6960 9.7432 9.7432 9.9909 9.9909 10.1412 10.1412 10.3724 10.3724 11.3378 11.3378 11.3912 11.3912 11.7998 11.7998 11.8554 11.8554 k = 0.4268 0.4268-0.0000 ( 6640 PWs) bands (ev): 4.4398 4.4398 4.4662 4.4662 4.6139 4.6139 4.6523 4.6523 5.0858 5.0858 5.2787 5.2787 5.6739 5.6739 5.8697 5.8697 5.8986 5.8986 5.9852 5.9852 6.0333 6.0333 6.1757 6.1757 6.9271 6.9271 7.0984 7.0984 9.1620 9.1620 9.2924 9.2924 9.4129 9.4129 9.5442 9.5442 9.6209 9.6209 9.6898 9.6898 9.7479 9.7479 10.0336 10.0336 10.1327 10.1327 10.3930 10.3930 11.3196 11.3196 11.3771 11.3771 11.7034 11.7034 11.7968 11.7968 k = 0.4146 0.4146-0.0000 ( 6638 PWs) bands (ev): 4.4426 4.4426 4.4695 4.4695 4.6129 4.6129 4.6522 4.6522 5.0403 5.0403 5.2750 5.2750 5.6745 5.6745 5.8680 5.8680 5.8967 5.8967 5.9837 5.9837 6.0340 6.0340 6.1719 6.1719 6.9752 6.9752 7.1363 7.1363 9.1064 9.1064 9.2897 9.2897 9.3739 9.3739 9.5270 9.5270 9.6208 9.6208 9.6816 9.6816 9.7483 9.7483 10.0737 10.0737 10.1224 10.1224 10.4140 10.4140 11.3004 11.3004 11.3621 11.3621 11.6059 11.6059 11.7345 11.7345 k = 0.4024 0.4024-0.0000 ( 6660 PWs) bands (ev): 4.4453 4.4453 4.4732 4.4732 4.6117 4.6117 4.6521 4.6521 4.9883 4.9883 5.2738 5.2738 5.6756 5.6756 5.8662 5.8662 5.8958 5.8958 5.9824 5.9824 6.0351 6.0351 6.1678 6.1678 7.0278 7.0278 7.1775 7.1775 9.0524 9.0524 9.2740 9.2740 9.3462 9.3462 9.5077 9.5077 9.6194 9.6194 9.6726 9.6726 9.7449 9.7449 10.1025 10.1025 10.1169 10.1169 10.4341 10.4341 11.2812 11.2812 11.3459 11.3459 11.5090 11.5090 11.6704 11.6704 k = 0.3902 0.3902-0.0000 ( 6650 PWs) bands (ev): 4.4477 4.4477 4.4773 4.4773 4.6103 4.6103 4.6520 4.6520 4.9315 4.9315 5.2744 5.2744 5.6773 5.6773 5.8644 5.8644 5.8959 5.8959 5.9812 5.9812 6.0368 6.0368 6.1637 6.1637 7.0842 7.0842 7.2214 7.2214 9.0005 9.0005 9.2396 9.2396 9.3356 9.3356 9.4868 9.4868 9.6157 9.6157 9.6636 9.6636 9.7384 9.7384 10.0917 10.0917 10.1424 10.1424 10.4519 10.4519 11.2628 11.2628 11.3258 11.3258 11.4168 11.4168 11.6064 11.6065 k = 0.3780 0.3780-0.0000 ( 6660 PWs) bands (ev): 4.4493 4.4493 4.4817 4.4817 4.6085 4.6085 4.6519 4.6519 4.8719 4.8719 5.2764 5.2764 5.6796 5.6796 5.8625 5.8625 5.8971 5.8971 5.9803 5.9803 6.0390 6.0390 6.1595 6.1595 7.1441 7.1441 7.2675 7.2675 8.9511 8.9511 9.1953 9.1953 9.3331 9.3331 9.4644 9.4644 9.6082 9.6082 9.6560 9.6560 9.7296 9.7296 10.0743 10.0743 10.1643 10.1643 10.4658 10.4658 11.2444 11.2444 11.2840 11.2840 11.3497 11.3497 11.5445 11.5445 k = 0.3659 0.3659-0.0000 ( 6656 PWs) bands (ev): 4.4494 4.4494 4.4864 4.4864 4.6062 4.6062 4.6518 4.6518 4.8115 4.8115 5.2795 5.2795 5.6826 5.6826 5.8609 5.8609 5.8992 5.8992 5.9797 5.9797 6.0416 6.0416 6.1554 6.1554 7.2069 7.2069 7.3153 7.3153 8.9044 8.9044 9.1475 9.1475 9.3317 9.3317 9.4413 9.4413 9.5963 9.5963 9.6502 9.6502 9.7194 9.7194 10.0543 10.0543 10.1768 10.1768 10.4748 10.4748 11.1922 11.1922 11.2403 11.2403 11.3234 11.3234 11.4865 11.4866 k = 0.3537 0.3537-0.0000 ( 6648 PWs) bands (ev): 4.4466 4.4466 4.4912 4.4912 4.6027 4.6027 4.6517 4.6517 4.7530 4.7530 5.2837 5.2837 5.6862 5.6862 5.8596 5.8596 5.9021 5.9021 5.9793 5.9793 6.0447 6.0447 6.1517 6.1517 7.2722 7.2722 7.3644 7.3644 8.8608 8.8608 9.0986 9.0986 9.3279 9.3279 9.4185 9.4185 9.5804 9.5804 9.6454 9.6454 9.7087 9.7087 10.0320 10.0320 10.1784 10.1784 10.4779 10.4779 11.1020 11.1020 11.2287 11.2287 11.3091 11.3091 11.4344 11.4344 k = 0.3415 0.3415-0.0000 ( 6638 PWs) bands (ev): 4.4384 4.4384 4.4959 4.4959 4.5970 4.5970 4.6516 4.6516 4.7012 4.7012 5.2888 5.2888 5.6907 5.6907 5.8589 5.8589 5.9056 5.9056 5.9792 5.9792 6.0480 6.0480 6.1485 6.1485 7.3396 7.3396 7.4148 7.4148 8.8203 8.8203 9.0493 9.0493 9.3188 9.3188 9.3980 9.3980 9.5614 9.5614 9.6399 9.6399 9.6985 9.6985 10.0077 10.0077 10.1682 10.1682 10.4745 10.4745 11.0092 11.0092 11.2227 11.2227 11.2983 11.2983 11.3898 11.3898 k = 0.3293 0.3293-0.0000 ( 6636 PWs) bands (ev): 4.4205 4.4205 4.5005 4.5005 4.5873 4.5873 4.6505 4.6505 4.6635 4.6635 5.2948 5.2948 5.6958 5.6958 5.8587 5.8587 5.9095 5.9095 5.9794 5.9794 6.0514 6.0514 6.1461 6.1461 7.4086 7.4086 7.4663 7.4663 8.7831 8.7831 9.0001 9.0001 9.3018 9.3018 9.3816 9.3816 9.5401 9.5401 9.6324 9.6324 9.6900 9.6900 9.9815 9.9815 10.1459 10.1459 10.4645 10.4645 10.9173 10.9173 11.2203 11.2203 11.2892 11.2892 11.3542 11.3542 k = 0.3171 0.3171-0.0000 ( 6648 PWs) bands (ev): 4.3885 4.3885 4.5047 4.5047 4.5748 4.5748 4.6387 4.6387 4.6537 4.6537 5.3015 5.3015 5.7017 5.7017 5.8592 5.8592 5.9135 5.9135 5.9798 5.9798 6.0546 6.0546 6.1450 6.1450 7.4782 7.4782 7.5194 7.5194 8.7494 8.7494 8.9513 8.9513 9.2768 9.2768 9.3690 9.3690 9.5168 9.5168 9.6223 9.6223 9.6836 9.6836 9.9538 9.9538 10.1122 10.1122 10.4484 10.4484 10.8269 10.8269 11.2204 11.2204 11.2805 11.2805 11.3288 11.3288 k = 0.3049 0.3049-0.0000 ( 6658 PWs) bands (ev): 4.3420 4.3420 4.5087 4.5087 4.5653 4.5653 4.6293 4.6293 4.6535 4.6535 5.3091 5.3091 5.7084 5.7084 5.8603 5.8603 5.9177 5.9177 5.9806 5.9806 6.0572 6.0572 6.1455 6.1455 7.5461 7.5461 7.5759 7.5759 8.7192 8.7192 8.9033 8.9033 9.2462 9.2462 9.3577 9.3577 9.4917 9.4917 9.6096 9.6096 9.6791 9.6791 9.9249 9.9249 10.0687 10.0687 10.4265 10.4265 10.7386 10.7386 11.2217 11.2217 11.2712 11.2712 11.3125 11.3125 k = 0.2927 0.2927-0.0000 ( 6658 PWs) bands (ev): 4.2855 4.2855 4.5124 4.5124 4.5611 4.5611 4.6249 4.6249 4.6538 4.6538 5.3176 5.3176 5.7158 5.7158 5.8619 5.8619 5.9218 5.9218 5.9816 5.9816 6.0591 6.0591 6.1481 6.1481 7.6082 7.6082 7.6394 7.6394 8.6923 8.6923 8.8563 8.8563 9.2119 9.2119 9.3452 9.3452 9.4646 9.4646 9.5950 9.5950 9.6759 9.6759 9.8949 9.8949 10.0180 10.0180 10.3996 10.3996 10.6525 10.6525 11.2231 11.2231 11.2623 11.2623 11.2996 11.2996 k = 0.2805 0.2805-0.0000 ( 6662 PWs) bands (ev): 4.2236 4.2236 4.5158 4.5158 4.5607 4.5607 4.6229 4.6229 4.6545 4.6545 5.3268 5.3268 5.7239 5.7239 5.8639 5.8639 5.9257 5.9257 5.9831 5.9831 6.0601 6.0601 6.1529 6.1529 7.6645 7.6645 7.7093 7.7093 8.6688 8.6688 8.8108 8.8108 9.1753 9.1753 9.3300 9.3300 9.4355 9.4355 9.5793 9.5793 9.6731 9.6731 9.8641 9.8641 9.9631 9.9631 10.3686 10.3686 10.5687 10.5687 11.2241 11.2241 11.2545 11.2545 11.2849 11.2849 k = 0.2683 0.2683-0.0000 ( 6654 PWs) bands (ev): 4.1593 4.1593 4.5192 4.5192 4.5622 4.5622 4.6224 4.6224 4.6553 4.6553 5.3369 5.3369 5.7327 5.7327 5.8662 5.8662 5.9294 5.9294 5.9849 5.9849 6.0603 6.0603 6.1598 6.1598 7.7188 7.7188 7.7815 7.7815 8.6481 8.6481 8.7672 8.7672 9.1376 9.1376 9.3108 9.3108 9.4040 9.4040 9.5630 9.5630 9.6702 9.6702 9.8328 9.8328 9.9070 9.9070 10.3341 10.3341 10.4873 10.4873 11.2249 11.2249 11.2460 11.2460 11.2727 11.2727 k = 0.2561 0.2561-0.0000 ( 6656 PWs) bands (ev): 4.0944 4.0944 4.5225 4.5225 4.5646 4.5646 4.6230 4.6230 4.6564 4.6564 5.3478 5.3478 5.7420 5.7420 5.8687 5.8687 5.9326 5.9326 5.9874 5.9874 6.0601 6.0601 6.1687 6.1687 7.7723 7.7723 7.8539 7.8539 8.6294 8.6294 8.7265 8.7265 9.0995 9.0995 9.2858 9.2858 9.3705 9.3705 9.5467 9.5467 9.6666 9.6666 9.8014 9.8014 9.8530 9.8530 10.2967 10.2967 10.4086 10.4086 11.2255 11.2255 11.2350 11.2350 11.2672 11.2672 k = 0.2439 0.2439-0.0000 ( 6657 PWs) bands (ev): 4.0300 4.0300 4.5257 4.5257 4.5670 4.5670 4.6246 4.6246 4.6576 4.6576 5.3595 5.3595 5.7517 5.7517 5.8712 5.8712 5.9351 5.9351 5.9905 5.9905 6.0599 6.0599 6.1791 6.1791 7.8255 7.8255 7.9252 7.9252 8.6108 8.6108 8.6908 8.6908 9.0619 9.0619 9.2529 9.2529 9.3362 9.3362 9.5307 9.5307 9.6616 9.6616 9.7703 9.7703 9.8038 9.8038 10.2570 10.2570 10.3327 10.3327 11.2219 11.2219 11.2282 11.2282 11.2664 11.2664 k = 0.2317 0.2317-0.0000 ( 6665 PWs) bands (ev): 3.9668 3.9668 4.5287 4.5287 4.5690 4.5690 4.6272 4.6272 4.6591 4.6591 5.3720 5.3720 5.7617 5.7617 5.8737 5.8737 5.9368 5.9368 5.9946 5.9946 6.0600 6.0600 6.1908 6.1908 7.8784 7.8784 7.9945 7.9945 8.5890 8.5890 8.6636 8.6636 9.0259 9.0259 9.2097 9.2097 9.3034 9.3034 9.5155 9.5155 9.6541 9.6541 9.7401 9.7401 9.7615 9.7615 10.2145 10.2145 10.2609 10.2609 11.2121 11.2121 11.2298 11.2298 11.2677 11.2677 k = 0.2195 0.2195-0.0000 ( 6665 PWs) bands (ev): 3.9051 3.9051 4.5316 4.5316 4.5704 4.5704 4.6306 4.6306 4.6609 4.6609 5.3852 5.3852 5.7720 5.7720 5.8759 5.8759 5.9375 5.9375 5.9995 5.9995 6.0607 6.0607 6.2035 6.2035 7.9307 7.9307 8.0607 8.0607 8.5617 8.5617 8.6470 8.6470 8.9926 8.9926 9.1560 9.1560 9.2734 9.2734 9.5011 9.5011 9.6424 9.6424 9.7112 9.7112 9.7281 9.7281 10.1659 10.1659 10.1971 10.1971 11.2041 11.2041 11.2323 11.2323 11.2697 11.2697 k = 0.2073 0.2073-0.0000 ( 6669 PWs) bands (ev): 3.8455 3.8455 4.5343 4.5343 4.5711 4.5711 4.6348 4.6348 4.6628 4.6628 5.3991 5.3991 5.7822 5.7822 5.8779 5.8779 5.9372 5.9372 6.0055 6.0055 6.0621 6.0621 6.2168 6.2168 7.9820 7.9820 8.1227 8.1227 8.5308 8.5308 8.6395 8.6395 8.9633 8.9633 9.0942 9.0942 9.2456 9.2456 9.4876 9.4876 9.6248 9.6248 9.6832 9.6832 9.7052 9.7052 10.1065 10.1065 10.1465 10.1465 11.1985 11.1985 11.2354 11.2354 11.2717 11.2717 k = 0.1951 0.1951-0.0000 ( 6677 PWs) bands (ev): 3.7882 3.7882 4.5368 4.5368 4.5711 4.5711 4.6396 4.6396 4.6650 4.6650 5.4137 5.4137 5.7923 5.7923 5.8796 5.8796 5.9361 5.9361 6.0125 6.0125 6.0644 6.0644 6.2305 6.2305 8.0315 8.0315 8.1790 8.1790 8.4994 8.4994 8.6379 8.6379 8.9390 8.9390 9.0279 9.0279 9.2196 9.2196 9.4749 9.4749 9.6017 9.6017 9.6576 9.6576 9.6903 9.6903 10.0432 10.0432 10.1030 10.1030 11.1952 11.1952 11.2387 11.2387 11.2734 11.2734 k = 0.1829 0.1829-0.0000 ( 6671 PWs) bands (ev): 3.7335 3.7335 4.5391 4.5391 4.5706 4.5706 4.6448 4.6448 4.6674 4.6674 5.4289 5.4289 5.8022 5.8022 5.8809 5.8809 5.9343 5.9343 6.0203 6.0203 6.0674 6.0674 6.2445 6.2445 8.0779 8.0779 8.2286 8.2286 8.4696 8.4696 8.6400 8.6400 8.9188 8.9188 8.9630 8.9630 9.1950 9.1950 9.4628 9.4628 9.5749 9.5749 9.6350 9.6350 9.6798 9.6798 9.9813 9.9813 10.0618 10.0618 11.1938 11.1938 11.2422 11.2422 11.2745 11.2745 k = 0.1707 0.1707-0.0000 ( 6675 PWs) bands (ev): 3.6815 3.6815 4.5412 4.5412 4.5696 4.5696 4.6501 4.6501 4.6699 4.6699 5.4445 5.4445 5.8117 5.8117 5.8818 5.8818 5.9321 5.9321 6.0289 6.0289 6.0712 6.0712 6.2584 6.2584 8.1190 8.1190 8.2709 8.2709 8.4432 8.4432 8.6436 8.6436 8.8793 8.8793 8.9277 8.9277 9.1718 9.1718 9.4508 9.4508 9.5466 9.5466 9.6150 9.6150 9.6715 9.6715 9.9224 9.9224 10.0223 10.0223 11.1943 11.1943 11.2457 11.2457 11.2747 11.2747 k = 0.1585 0.1585-0.0000 ( 6663 PWs) bands (ev): 3.6325 3.6325 4.5430 4.5430 4.5684 4.5684 4.6556 4.6556 4.6726 4.6726 5.4604 5.4604 5.8206 5.8206 5.8823 5.8823 5.9298 5.9298 6.0380 6.0380 6.0756 6.0756 6.2722 6.2722 8.1514 8.1514 8.3062 8.3062 8.4219 8.4219 8.6447 8.6447 8.8218 8.8218 8.9270 8.9270 9.1503 9.1503 9.4386 9.4386 9.5183 9.5183 9.5963 9.5963 9.6641 9.6641 9.8672 9.8672 9.9843 9.9843 11.1961 11.1961 11.2490 11.2490 11.2740 11.2740 k = 0.1463 0.1463-0.0000 ( 6679 PWs) bands (ev): 3.5865 3.5865 4.5447 4.5447 4.5669 4.5669 4.6610 4.6610 4.6754 4.6754 5.4766 5.4766 5.8288 5.8288 5.8823 5.8823 5.9276 5.9276 6.0475 6.0475 6.0804 6.0804 6.2857 6.2857 8.1717 8.1717 8.3341 8.3341 8.4096 8.4096 8.6342 8.6342 8.7778 8.7778 8.9395 8.9395 9.1308 9.1308 9.4252 9.4252 9.4914 9.4914 9.5779 9.5779 9.6573 9.6573 9.8168 9.8168 9.9481 9.9481 11.1992 11.1992 11.2519 11.2519 11.2724 11.2724 k = 0.1341 0.1341-0.0000 ( 6675 PWs) bands (ev): 3.5438 3.5438 4.5461 4.5461 4.5652 4.5652 4.6663 4.6663 4.6782 4.6782 5.4927 5.4927 5.8363 5.8363 5.8818 5.8818 5.9257 5.9257 6.0571 6.0571 6.0855 6.0855 6.2987 6.2987 8.1784 8.1784 8.3464 8.3464 8.4164 8.4164 8.6017 8.6017 8.7615 8.7615 8.9608 8.9608 9.1136 9.1136 9.4096 9.4096 9.4672 9.4672 9.5586 9.5586 9.6509 9.6509 9.7719 9.7719 9.9138 9.9138 11.2031 11.2031 11.2543 11.2543 11.2699 11.2699 k = 0.1220 0.1220-0.0000 ( 6681 PWs) bands (ev): 3.5045 3.5045 4.5473 4.5473 4.5634 4.5634 4.6713 4.6713 4.6810 4.6810 5.5086 5.5086 5.8429 5.8429 5.8809 5.8809 5.9244 5.9244 6.0667 6.0667 6.0908 6.0908 6.3111 6.3111 8.1737 8.1737 8.3410 8.3410 8.4435 8.4435 8.5535 8.5535 8.7681 8.7681 8.9878 8.9878 9.0995 9.0995 9.3907 9.3907 9.4462 9.4462 9.5372 9.5372 9.6451 9.6451 9.7337 9.7337 9.8817 9.8817 11.2075 11.2075 11.2559 11.2559 11.2668 11.2668 k = 0.1098 0.1098-0.0000 ( 6681 PWs) bands (ev): 3.4686 3.4686 4.5484 4.5484 4.5617 4.5617 4.6760 4.6760 4.6837 4.6837 5.5240 5.5240 5.8487 5.8487 5.8796 5.8796 5.9238 5.9238 6.0761 6.0761 6.0961 6.0961 6.3228 6.3228 8.1616 8.1616 8.3286 8.3286 8.4726 8.4726 8.5067 8.5067 8.7868 8.7868 9.0164 9.0164 9.0901 9.0901 9.3686 9.3686 9.4278 9.4278 9.5139 9.5139 9.6401 9.6401 9.7028 9.7028 9.8521 9.8521 11.2123 11.2123 11.2560 11.2560 11.2636 11.2636 k = 0.0976 0.0976-0.0000 ( 6681 PWs) bands (ev): 3.4362 3.4362 4.5493 4.5493 4.5600 4.5600 4.6804 4.6804 4.6864 4.6864 5.5389 5.5389 5.8535 5.8535 5.8779 5.8779 5.9238 5.9238 6.0851 6.0851 6.1012 6.1012 6.3337 6.3337 8.1454 8.1454 8.3141 8.3141 8.4433 8.4433 8.5211 8.5211 8.8123 8.8123 9.0395 9.0395 9.0902 9.0902 9.3444 9.3444 9.4096 9.4096 9.4896 9.4896 9.6358 9.6358 9.6789 9.6789 9.8250 9.8250 11.2170 11.2170 11.2539 11.2539 11.2614 11.2614 k = 0.0854 0.0854-0.0000 ( 6669 PWs) bands (ev): 3.4075 3.4075 4.5500 4.5500 4.5583 4.5583 4.6844 4.6844 4.6888 4.6888 5.5527 5.5527 5.8575 5.8575 5.8761 5.8761 5.9243 5.9243 6.0935 6.0935 6.1060 6.1060 6.3435 6.3435 8.1274 8.1274 8.2993 8.2993 8.3973 8.3973 8.5543 8.5543 8.8426 8.8426 9.0491 9.0491 9.1060 9.1060 9.3191 9.3191 9.3889 9.3889 9.4672 9.4672 9.6326 9.6326 9.6613 9.6613 9.8008 9.8008 11.2216 11.2216 11.2498 11.2498 11.2601 11.2601 k = 0.0732 0.0732-0.0000 ( 6679 PWs) bands (ev): 3.3825 3.3825 4.5507 4.5507 4.5568 4.5568 4.6879 4.6879 4.6911 4.6911 5.5655 5.5655 5.8607 5.8607 5.8743 5.8743 5.9252 5.9252 6.1011 6.1011 6.1105 6.1105 6.3523 6.3523 8.1090 8.1090 8.2851 8.2851 8.3558 8.3558 8.5852 8.5852 8.8766 8.8766 9.0512 9.0512 9.1298 9.1298 9.2934 9.2934 9.3639 9.3639 9.4489 9.4489 9.6302 9.6302 9.6487 9.6487 9.7794 9.7794 11.2256 11.2256 11.2451 11.2451 11.2588 11.2588 k = 0.0610 0.0610-0.0000 ( 6669 PWs) bands (ev): 3.3612 3.3612 4.5511 4.5511 4.5555 4.5555 4.6909 4.6909 4.6931 4.6931 5.5768 5.5768 5.8631 5.8631 5.8725 5.8725 5.9263 5.9263 6.1078 6.1078 6.1144 6.1144 6.3599 6.3599 8.0914 8.0914 8.2721 8.2721 8.3202 8.3202 8.6117 8.6117 8.9133 8.9133 9.0536 9.0536 9.1525 9.1525 9.2679 9.2679 9.3350 9.3350 9.4352 9.4352 9.6286 9.6286 9.6401 9.6401 9.7612 9.7612 11.2289 11.2289 11.2403 11.2403 11.2573 11.2573 k = 0.0488 0.0488-0.0000 ( 6665 PWs) bands (ev): 3.3437 3.3437 4.5515 4.5515 4.5543 4.5543 4.6934 4.6934 4.6948 4.6948 5.5864 5.5864 5.8650 5.8650 5.8710 5.8710 5.9275 5.9275 6.1135 6.1135 6.1178 6.1178 6.3663 6.3663 8.0755 8.0755 8.2610 8.2610 8.2911 8.2911 8.6335 8.6335 8.9519 8.9519 9.0584 9.0584 9.1705 9.1705 9.2433 9.2433 9.3043 9.3043 9.4252 9.4252 9.6277 9.6277 9.6344 9.6344 9.7462 9.7462 11.2309 11.2309 11.2360 11.2360 11.2556 11.2556 k = 0.0366 0.0366-0.0000 ( 6653 PWs) bands (ev): 3.3301 3.3301 4.5518 4.5518 4.5534 4.5534 4.6954 4.6954 4.6962 4.6962 5.5941 5.5941 5.8664 5.8664 5.8697 5.8697 5.9286 5.9286 6.1181 6.1181 6.1205 6.1205 6.3714 6.3714 8.0621 8.0621 8.2520 8.2520 8.2685 8.2685 8.6502 8.6502 8.9912 8.9912 9.0657 9.0657 9.1789 9.1789 9.2232 9.2232 9.2740 9.2740 9.4181 9.4181 9.6274 9.6274 9.6310 9.6310 9.7345 9.7345 11.2308 11.2308 11.2327 11.2327 11.2541 11.2541 k = 0.0244 0.0244-0.0000 ( 6649 PWs) bands (ev): 3.3203 3.3203 4.5520 4.5520 4.5527 4.5527 4.6968 4.6968 4.6971 4.6971 5.5998 5.5998 5.8673 5.8673 5.8688 5.8688 5.9295 5.9295 6.1214 6.1214 6.1225 6.1225 6.3750 6.3750 8.0520 8.0520 8.2453 8.2453 8.2526 8.2526 8.6619 8.6619 9.0298 9.0298 9.0745 9.0745 9.1691 9.1691 9.2164 9.2164 9.2467 9.2467 9.4134 9.4134 9.6275 9.6275 9.6290 9.6290 9.7261 9.7261 11.2288 11.2288 11.2303 11.2303 11.2529 11.2529 k = 0.0122 0.0122-0.0000 ( 6651 PWs) bands (ev): 3.3145 3.3145 4.5521 4.5521 4.5523 4.5523 4.6977 4.6977 4.6977 4.6977 5.6032 5.6032 5.8678 5.8678 5.8682 5.8682 5.9300 5.9300 6.1234 6.1234 6.1237 6.1237 6.3772 6.3772 8.0456 8.0456 8.2413 8.2413 8.2431 8.2431 8.6688 8.6688 9.0653 9.0653 9.0823 9.0823 9.1464 9.1464 9.2179 9.2179 9.2266 9.2266 9.4107 9.4107 9.6276 9.6276 9.6280 9.6280 9.7210 9.7210 11.2271 11.2271 11.2277 11.2277 11.2523 11.2523 k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): 3.3125 3.3125 4.5522 4.5522 4.5522 4.5522 4.6979 4.6979 4.6979 4.6979 5.6044 5.6044 5.8680 5.8680 5.8680 5.8680 5.9302 5.9302 6.1241 6.1241 6.1241 6.1241 6.3779 6.3779 8.0435 8.0435 8.2400 8.2400 8.2400 8.2400 8.6711 8.6711 9.0857 9.0857 9.0857 9.0857 9.1300 9.1300 9.2190 9.2190 9.2190 9.2190 9.4098 9.4098 9.6277 9.6277 9.6277 9.6277 9.7194 9.7194 11.2266 11.2266 11.2266 11.2266 11.2521 11.2521 k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): 3.3125 3.3125 4.5522 4.5522 4.5522 4.5522 4.6979 4.6979 4.6979 4.6979 5.6044 5.6044 5.8680 5.8680 5.8680 5.8680 5.9302 5.9302 6.1241 6.1241 6.1241 6.1241 6.3779 6.3779 8.0435 8.0435 8.2400 8.2400 8.2400 8.2400 8.6711 8.6711 9.0857 9.0857 9.0857 9.0857 9.1300 9.1300 9.2190 9.2190 9.2190 9.2190 9.4098 9.4098 9.6277 9.6277 9.6277 9.6277 9.7194 9.7194 11.2266 11.2266 11.2266 11.2266 11.2521 11.2521 k = 0.0100 0.0100 0.0100 ( 6652 PWs) bands (ev): 3.3145 3.3145 4.5522 4.5522 4.5523 4.5523 4.6977 4.6977 4.6977 4.6977 5.6032 5.6032 5.8680 5.8680 5.8680 5.8680 5.9300 5.9300 6.1234 6.1234 6.1237 6.1237 6.3772 6.3772 8.0456 8.0456 8.2413 8.2413 8.2431 8.2431 8.6688 8.6688 9.0667 9.0667 9.0802 9.0802 9.1471 9.1471 9.2212 9.2212 9.2234 9.2234 9.4107 9.4107 9.6276 9.6276 9.6280 9.6280 9.7210 9.7210 11.2272 11.2272 11.2276 11.2276 11.2523 11.2524 k = 0.0200 0.0200 0.0200 ( 6643 PWs) bands (ev): 3.3204 3.3204 4.5523 4.5523 4.5525 4.5525 4.6968 4.6968 4.6971 4.6971 5.5997 5.5997 5.8679 5.8679 5.8681 5.8681 5.9295 5.9295 6.1214 6.1214 6.1224 6.1224 6.3750 6.3750 8.0520 8.0520 8.2454 8.2454 8.2527 8.2527 8.6620 8.6620 9.0341 9.0341 9.0658 9.0658 9.1732 9.1732 9.2284 9.2284 9.2345 9.2345 9.4136 9.4136 9.6276 9.6276 9.6289 9.6289 9.7261 9.7261 11.2290 11.2290 11.2298 11.2298 11.2534 11.2534 k = 0.0300 0.0300 0.0300 ( 6664 PWs) bands (ev): 3.3302 3.3302 4.5523 4.5523 4.5529 4.5529 4.6954 4.6954 4.6961 4.6961 5.5941 5.5941 5.8678 5.8678 5.8683 5.8683 5.9286 5.9286 6.1182 6.1182 6.1203 6.1203 6.3713 6.3713 8.0623 8.0623 8.2522 8.2522 8.2687 8.2687 8.6509 8.6509 8.9991 8.9991 9.0460 9.0460 9.1949 9.1949 9.2423 9.2423 9.2486 9.2486 9.4190 9.4190 9.6281 9.6281 9.6306 9.6306 9.7346 9.7346 11.2309 11.2309 11.2311 11.2311 11.2558 11.2558 k = 0.0400 0.0400 0.0400 ( 6667 PWs) bands (ev): 3.3440 3.3440 4.5524 4.5524 4.5535 4.5535 4.6934 4.6934 4.6946 4.6946 5.5863 5.5863 5.8676 5.8676 5.8685 5.8685 5.9274 5.9274 6.1137 6.1137 6.1175 6.1175 6.3662 6.3662 8.0757 8.0757 8.2614 8.2614 8.2914 8.2914 8.6358 8.6358 8.9635 8.9635 9.0232 9.0232 9.2087 9.2087 9.2628 9.2628 9.2636 9.2636 9.4279 9.4279 9.6301 9.6301 9.6333 9.6333 9.7465 9.7465 11.2305 11.2305 11.2321 11.2321 11.2599 11.2599 k = 0.0500 0.0500 0.0500 ( 6673 PWs) bands (ev): 3.3616 3.3616 4.5526 4.5526 4.5541 4.5541 4.6909 4.6909 4.6928 4.6928 5.5768 5.5768 5.8671 5.8671 5.8687 5.8687 5.9260 5.9260 6.1081 6.1081 6.1139 6.1139 6.3597 6.3597 8.0917 8.0917 8.2728 8.2728 8.3207 8.3207 8.6169 8.6169 8.9283 8.9283 8.9991 8.9991 9.2160 9.2160 9.2751 9.2751 9.2894 9.2894 9.4408 9.4408 9.6344 9.6344 9.6370 9.6370 9.7618 9.7618 11.2284 11.2284 11.2322 11.2322 11.2654 11.2654 k = 0.0600 0.0600 0.0600 ( 6664 PWs) bands (ev): 3.3831 3.3831 4.5527 4.5527 4.5549 4.5549 4.6879 4.6879 4.6906 4.6906 5.5658 5.5658 5.8664 5.8664 5.8690 5.8690 5.9246 5.9246 6.1016 6.1016 6.1096 6.1096 6.3520 6.3520 8.1094 8.1094 8.2863 8.2863 8.3566 8.3566 8.5946 8.5946 8.8943 8.8943 8.9747 8.9747 9.2184 9.2184 9.2842 9.2842 9.3170 9.3170 9.4582 9.4582 9.6421 9.6421 9.6423 9.6423 9.7803 9.7803 11.2254 11.2254 11.2314 11.2314 11.2713 11.2713 k = 0.0700 0.0700 0.0700 ( 6670 PWs) bands (ev): 3.4084 3.4084 4.5529 4.5529 4.5558 4.5558 4.6844 4.6844 4.6881 4.6881 5.5535 5.5535 5.8651 5.8651 5.8693 5.8693 5.9231 5.9231 6.0943 6.0943 6.1046 6.1046 6.3430 6.3430 8.1282 8.1282 8.3013 8.3013 8.3987 8.3987 8.5691 8.5691 8.8625 8.8625 8.9506 8.9506 9.2168 9.2168 9.2893 9.2893 9.3456 9.3456 9.4799 9.4799 9.6489 9.6489 9.6544 9.6544 9.8021 9.8021 11.2219 11.2219 11.2302 11.2302 11.2767 11.2767 k = 0.0800 0.0800 0.0800 ( 6670 PWs) bands (ev): 3.4374 3.4374 4.5530 4.5530 4.5567 4.5567 4.6805 4.6805 4.6852 4.6852 5.5402 5.5402 5.8633 5.8633 5.8695 5.8695 5.9218 5.9218 6.0864 6.0864 6.0991 6.0991 6.3328 6.3328 8.1472 8.1472 8.3175 8.3175 8.4464 8.4464 8.5408 8.5408 8.8336 8.8336 8.9277 8.9277 9.2117 9.2117 9.2903 9.2903 9.3750 9.3750 9.5051 9.5051 9.6577 9.6577 9.6711 9.6711 9.8271 9.8271 11.2182 11.2182 11.2287 11.2287 11.2811 11.2811 k = 0.0900 0.0900 0.0900 ( 6655 PWs) bands (ev): 3.4701 3.4701 4.5532 4.5532 4.5577 4.5577 4.6761 4.6761 4.6820 4.6820 5.5263 5.5263 5.8609 5.8609 5.8697 5.8697 5.9205 5.9205 6.0780 6.0780 6.0931 6.0931 6.3215 6.3215 8.1657 8.1657 8.3340 8.3340 8.4923 8.4923 8.5166 8.5166 8.8087 8.8087 8.9067 8.9067 9.2040 9.2040 9.2876 9.2876 9.4053 9.4053 9.5329 9.5329 9.6687 9.6687 9.6925 9.6925 9.8550 9.8550 11.2146 11.2146 11.2274 11.2274 11.2844 11.2844 k = 0.1000 0.1000 0.1000 ( 6667 PWs) bands (ev): 3.5064 3.5064 4.5534 4.5534 4.5587 4.5587 4.6713 4.6713 4.6785 4.6785 5.5122 5.5122 5.8577 5.8577 5.8698 5.8698 5.9193 5.9193 6.0695 6.0695 6.0867 6.0867 6.3091 6.3091 8.1830 8.1830 8.3502 8.3502 8.4707 8.4707 8.5616 8.5616 8.7886 8.7886 8.8884 8.8884 9.1944 9.1944 9.2819 9.2819 9.4362 9.4362 9.5623 9.5623 9.6826 9.6826 9.7181 9.7181 9.8859 9.8859 11.2113 11.2113 11.2263 11.2263 11.2867 11.2867 k = 0.1100 0.1100 0.1100 ( 6667 PWs) bands (ev): 3.5462 3.5462 4.5535 4.5535 4.5596 4.5596 4.6661 4.6661 4.6748 4.6748 5.4980 5.4980 5.8538 5.8538 5.8697 5.8697 5.9182 5.9182 6.0611 6.0611 6.0799 6.0799 6.2959 6.2959 8.1981 8.1981 8.3651 8.3651 8.4342 8.4342 8.6230 8.6230 8.7740 8.7740 8.8739 8.8739 9.1837 9.1837 9.2738 9.2738 9.4679 9.4679 9.5922 9.5922 9.6998 9.6998 9.7474 9.7474 9.9195 9.9195 11.2086 11.2086 11.2258 11.2258 11.2885 11.2885 k = 0.1200 0.1200 0.1200 ( 6667 PWs) bands (ev): 3.5894 3.5894 4.5536 4.5536 4.5605 4.5605 4.6607 4.6607 4.6709 4.6709 5.4840 5.4840 5.8493 5.8493 5.8695 5.8695 5.9169 5.9169 6.0529 6.0529 6.0730 6.0730 6.2817 6.2817 8.2101 8.2101 8.3776 8.3776 8.3955 8.3955 8.6879 8.6879 8.7655 8.7655 8.8641 8.8641 9.1727 9.1727 9.2643 9.2643 9.5000 9.5000 9.6218 9.6218 9.7212 9.7212 9.7799 9.7799 9.9557 9.9557 11.2067 11.2067 11.2259 11.2259 11.2902 11.2902 k = 0.1300 0.1300 0.1300 ( 6670 PWs) bands (ev): 3.6359 3.6359 4.5536 4.5536 4.5614 4.5614 4.6549 4.6549 4.6667 4.6667 5.4706 5.4706 5.8442 5.8442 5.8689 5.8689 5.9152 5.9152 6.0454 6.0454 6.0660 6.0660 6.2667 6.2667 8.2175 8.2175 8.3564 8.3564 8.3867 8.3867 8.7537 8.7537 8.7643 8.7643 8.8601 8.8601 9.1620 9.1620 9.2541 9.2541 9.5326 9.5326 9.6503 9.6503 9.7474 9.7474 9.8151 9.8151 9.9944 9.9944 11.2057 11.2057 11.2268 11.2268 11.2922 11.2922 k = 0.1400 0.1400 0.1400 ( 6667 PWs) bands (ev): 3.6856 3.6856 4.5536 4.5536 4.5621 4.5621 4.6489 4.6489 4.6625 4.6625 5.4580 5.4580 5.8386 5.8386 5.8681 5.8681 5.9130 5.9130 6.0387 6.0387 6.0590 6.0590 6.2509 6.2509 8.2178 8.2178 8.3196 8.3196 8.3916 8.3916 8.7661 8.7661 8.8238 8.8238 8.8628 8.8628 9.1525 9.1525 9.2436 9.2436 9.5653 9.5653 9.6774 9.6774 9.7786 9.7786 9.8526 9.8526 10.0356 10.0356 11.2059 11.2059 11.2286 11.2286 11.2950 11.2950 k = 0.1500 0.1500 0.1500 ( 6676 PWs) bands (ev): 3.7383 3.7383 4.5534 4.5534 4.5627 4.5627 4.6428 4.6428 4.6581 4.6581 5.4462 5.4462 5.8326 5.8326 5.8668 5.8668 5.9102 5.9102 6.0329 6.0329 6.0521 6.0521 6.2346 6.2346 8.2065 8.2065 8.2901 8.2901 8.3918 8.3918 8.7753 8.7753 8.8724 8.8724 8.8920 8.8920 9.1449 9.1449 9.2334 9.2334 9.5981 9.5981 9.7036 9.7036 9.8141 9.8141 9.8922 9.8922 10.0791 10.0791 11.2072 11.2072 11.2314 11.2314 11.2990 11.2990 k = 0.1600 0.1600 0.1600 ( 6688 PWs) bands (ev): 3.7939 3.7939 4.5532 4.5532 4.5631 4.5631 4.6365 4.6365 4.6536 4.6536 5.4357 5.4357 5.8264 5.8264 5.8651 5.8651 5.9065 5.9065 6.0283 6.0283 6.0455 6.0455 6.2176 6.2176 8.1801 8.1801 8.2721 8.2721 8.3875 8.3875 8.7888 8.7888 8.8889 8.8889 8.9591 8.9591 9.1403 9.1403 9.2238 9.2238 9.6307 9.6307 9.7296 9.7296 9.8534 9.8534 9.9335 9.9335 10.1250 10.1250 11.2098 11.2098 11.2351 11.2351 11.3045 11.3045 k = 0.1700 0.1700 0.1700 ( 6676 PWs) bands (ev): 3.8522 3.8522 4.5528 4.5528 4.5635 4.5635 4.6301 4.6301 4.6491 4.6491 5.4263 5.4263 5.8200 5.8200 5.8629 5.8629 5.9020 5.9020 6.0248 6.0248 6.0393 6.0393 6.2001 6.2001 8.1433 8.1433 8.2618 8.2618 8.3791 8.3791 8.8055 8.8055 8.9116 8.9116 9.0233 9.0233 9.1401 9.1401 9.2152 9.2152 9.6631 9.6631 9.7562 9.7562 9.8956 9.8956 9.9764 9.9764 10.1733 10.1733 11.2137 11.2137 11.2396 11.2396 11.3119 11.3119 k = 0.1800 0.1800 0.1800 ( 6676 PWs) bands (ev): 3.9129 3.9129 4.5523 4.5523 4.5637 4.5637 4.6237 4.6237 4.6447 4.6447 5.4184 5.4184 5.8135 5.8135 5.8600 5.8600 5.8966 5.8966 6.0224 6.0224 6.0334 6.0334 6.1823 6.1823 8.1024 8.1024 8.2538 8.2538 8.3676 8.3676 8.8240 8.8240 8.9395 8.9395 9.0810 9.0810 9.1481 9.1481 9.2079 9.2079 9.6952 9.6952 9.7836 9.7836 9.9403 9.9403 10.0206 10.0206 10.2242 10.2242 11.2187 11.2187 11.2448 11.2448 11.3213 11.3213 k = 0.1900 0.1900 0.1900 ( 6664 PWs) bands (ev): 3.9758 3.9758 4.5515 4.5515 4.5638 4.5638 4.6174 4.6174 4.6403 4.6403 5.4119 5.4119 5.8071 5.8071 5.8566 5.8566 5.8907 5.8907 6.0208 6.0208 6.0281 6.0281 6.1641 6.1641 8.0604 8.0604 8.2460 8.2460 8.3538 8.3538 8.8426 8.8426 8.9713 8.9713 9.1219 9.1219 9.1746 9.1746 9.2023 9.2023 9.7268 9.7268 9.8118 9.8118 9.9869 9.9869 10.0660 10.0660 10.2778 10.2778 11.2248 11.2248 11.2503 11.2503 11.3331 11.3331 k = 0.2000 0.2000 0.2000 ( 6658 PWs) bands (ev): 4.0405 4.0405 4.5505 4.5505 4.5640 4.5640 4.6113 4.6113 4.6362 4.6362 5.4070 5.4070 5.8008 5.8008 5.8527 5.8527 5.8842 5.8842 6.0199 6.0199 6.0234 6.0234 6.1458 6.1458 8.0187 8.0187 8.2379 8.2379 8.3385 8.3385 8.8600 8.8600 9.0057 9.0057 9.1456 9.1456 9.1989 9.1989 9.2201 9.2201 9.7579 9.7579 9.8406 9.8406 10.0354 10.0354 10.1125 10.1125 10.3344 10.3344 11.2314 11.2314 11.2556 11.2556 11.3472 11.3472 k = 0.2100 0.2100 0.2100 ( 6652 PWs) bands (ev): 4.1066 4.1066 4.5492 4.5492 4.5641 4.5641 4.6053 4.6053 4.6324 4.6324 5.4037 5.4037 5.7947 5.7947 5.8481 5.8481 5.8773 5.8773 6.0192 6.0192 6.0194 6.0194 6.1274 6.1274 7.9781 7.9781 8.2295 8.2295 8.3226 8.3226 8.8752 8.8752 9.0409 9.0409 9.1682 9.1682 9.1990 9.1990 9.2685 9.2685 9.7884 9.7884 9.8692 9.8692 10.0853 10.0853 10.1599 10.1599 10.3942 10.3942 11.2379 11.2379 11.2602 11.2602 11.3635 11.3635 k = 0.2200 0.2200 0.2200 ( 6640 PWs) bands (ev): 4.1736 4.1736 4.5476 4.5476 4.5646 4.5646 4.5996 4.5996 4.6292 4.6292 5.4020 5.4020 5.7889 5.7889 5.8431 5.8431 5.8702 5.8702 6.0155 6.0155 6.0191 6.0191 6.1090 6.1090 7.9391 7.9391 8.2209 8.2209 8.3065 8.3065 8.8880 8.8880 9.0743 9.0743 9.1949 9.1949 9.2043 9.2043 9.3142 9.3142 9.8183 9.8183 9.8968 9.8968 10.1364 10.1364 10.2080 10.2080 10.4575 10.4575 11.2434 11.2434 11.2632 11.2632 11.3819 11.3819 k = 0.2300 0.2300 0.2300 ( 6646 PWs) bands (ev): 4.2404 4.2404 4.5456 4.5456 4.5654 4.5654 4.5943 4.5943 4.6272 4.6272 5.4018 5.4018 5.7834 5.7834 5.8376 5.8376 5.8630 5.8630 6.0122 6.0122 6.0189 6.0189 6.0908 6.0908 7.9023 7.9023 8.2123 8.2123 8.2907 8.2907 8.8985 8.8985 9.1019 9.1019 9.2184 9.2184 9.2263 9.2263 9.3563 9.3563 9.8476 9.8476 9.9223 9.9223 10.1885 10.1885 10.2567 10.2567 10.5243 10.5243 11.2464 11.2464 11.2633 11.2633 11.4018 11.4018 k = 0.2400 0.2400 0.2400 ( 6646 PWs) bands (ev): 4.3056 4.3056 4.5432 4.5432 4.5669 4.5669 4.5894 4.5894 4.6272 4.6272 5.4033 5.4033 5.7783 5.7783 5.8319 5.8319 5.8557 5.8557 6.0094 6.0094 6.0183 6.0183 6.0729 6.0729 7.8680 7.8680 8.2039 8.2039 8.2758 8.2758 8.9073 8.9073 9.1206 9.1206 9.2438 9.2438 9.2616 9.2616 9.3947 9.3947 9.8763 9.8763 9.9446 9.9446 10.2413 10.2413 10.3057 10.3057 10.5948 10.5948 11.2452 11.2452 11.2593 11.2593 11.4225 11.4225 k = 0.2500 0.2500 0.2500 ( 6637 PWs) bands (ev): 4.3666 4.3666 4.5403 4.5403 4.5693 4.5693 4.5850 4.5850 4.6315 4.6315 5.4064 5.4064 5.7737 5.7737 5.8259 5.8259 5.8484 5.8484 6.0068 6.0068 6.0173 6.0173 6.0555 6.0555 7.8367 7.8367 8.1960 8.1960 8.2620 8.2620 8.9149 8.9149 9.1312 9.1312 9.2793 9.2793 9.3000 9.3000 9.4297 9.4297 9.9045 9.9045 9.9626 9.9626 10.2945 10.2945 10.3547 10.3547 10.6687 10.6687 11.2380 11.2380 11.2500 11.2500 11.4433 11.4433 k = 0.2600 0.2600 0.2600 ( 6643 PWs) bands (ev): 4.4190 4.4190 4.5371 4.5371 4.5722 4.5722 4.5810 4.5810 4.6448 4.6448 5.4109 5.4109 5.7694 5.7694 5.8200 5.8200 5.8413 5.8413 6.0043 6.0043 6.0153 6.0153 6.0391 6.0391 7.8086 7.8086 8.1886 8.1886 8.2497 8.2497 8.9217 8.9217 9.1372 9.1372 9.3209 9.3209 9.3406 9.3406 9.4619 9.4619 9.9321 9.9321 9.9754 9.9754 10.3474 10.3474 10.4034 10.4034 10.7456 10.7456 11.2238 11.2238 11.2348 11.2348 11.4640 11.4640 k = 0.2700 0.2700 0.2700 ( 6650 PWs) bands (ev): 4.4576 4.4576 4.5335 4.5335 4.5741 4.5741 4.5774 4.5774 4.6730 4.6730 5.4169 5.4169 5.7655 5.7655 5.8140 5.8140 5.8342 5.8342 6.0019 6.0019 6.0105 6.0105 6.0255 6.0255 7.7841 7.7841 8.1820 8.1820 8.2390 8.2390 8.9282 8.9282 9.1409 9.1409 9.3659 9.3659 9.3824 9.3824 9.4921 9.4921 9.9592 9.9592 9.9824 9.9824 10.3996 10.3996 10.4512 10.4512 10.8250 10.8250 11.2026 11.2026 11.2143 11.2143 11.4850 11.4850 k = 0.2800 0.2800 0.2800 ( 6632 PWs) bands (ev): 4.4810 4.4810 4.5297 4.5297 4.5742 4.5742 4.5744 4.5744 4.7182 4.7182 5.4243 5.4243 5.7619 5.7619 5.8083 5.8083 5.8274 5.8274 5.9994 5.9994 5.9995 5.9995 6.0179 6.0179 7.7636 7.7636 8.1764 8.1764 8.2303 8.2303 8.9344 8.9344 9.1435 9.1435 9.4127 9.4127 9.4247 9.4247 9.5208 9.5208 9.9826 9.9826 9.9862 9.9862 10.4500 10.4500 10.4974 10.4974 10.9060 10.9060 11.1757 11.1757 11.1900 11.1900 11.5072 11.5072 k = 0.2900 0.2900 0.2900 ( 6650 PWs) bands (ev): 4.4934 4.4934 4.5258 4.5258 4.5712 4.5712 4.5731 4.5731 4.7758 4.7758 5.4329 5.4329 5.7586 5.7586 5.8029 5.8029 5.8209 5.8209 5.9853 5.9853 5.9967 5.9967 6.0136 6.0136 7.7475 7.7475 8.1720 8.1720 8.2237 8.2237 8.9404 8.9404 9.1454 9.1454 9.4603 9.4603 9.4666 9.4666 9.5489 9.5489 9.9769 9.9769 10.0120 10.0120 10.4973 10.4973 10.5406 10.5406 10.9868 10.9868 11.1453 11.1453 11.1652 11.1652 11.5310 11.5310 k = 0.3000 0.3000 0.3000 ( 6650 PWs) bands (ev): 4.4994 4.4994 4.5218 4.5218 4.5685 4.5685 4.5708 4.5708 4.8401 4.8401 5.4428 5.4428 5.7554 5.7554 5.7978 5.7978 5.8147 5.8147 5.9708 5.9708 5.9938 5.9938 6.0094 6.0094 7.7360 7.7360 8.1689 8.1689 8.2195 8.2195 8.9461 8.9461 9.1468 9.1468 9.5071 9.5071 9.5082 9.5082 9.5775 9.5775 9.9642 9.9642 10.0377 10.0377 10.5396 10.5396 10.5791 10.5791 11.0604 11.0604 11.1143 11.1143 11.1491 11.1491 11.5568 11.5568 k = 0.3100 0.3100 0.3100 ( 6650 PWs) bands (ev): 4.5020 4.5020 4.5179 4.5179 4.5658 4.5658 4.5681 4.5681 4.9073 4.9073 5.4537 5.4537 5.7522 5.7522 5.7932 5.7932 5.8092 5.8092 5.9566 5.9566 5.9905 5.9905 6.0048 6.0048 7.7294 7.7294 8.1674 8.1674 8.2178 8.2178 8.9511 8.9511 9.1475 9.1475 9.5448 9.5448 9.5558 9.5558 9.6078 9.6078 9.9447 9.9447 10.0628 10.0628 10.5740 10.5740 10.6102 10.6102 11.0866 11.0866 11.0899 11.0899 11.1815 11.1815 11.5847 11.5847 k = 0.3200 0.3200 0.3200 ( 6659 PWs) bands (ev): 4.5029 4.5029 4.5142 4.5142 4.5632 4.5632 4.5650 4.5650 4.9754 4.9754 5.4655 5.4655 5.7488 5.7488 5.7892 5.7892 5.8043 5.8043 5.9430 5.9430 5.9867 5.9867 5.9995 5.9995 7.7282 7.7282 8.1676 8.1676 8.2188 8.2188 8.9554 8.9554 9.1475 9.1475 9.5786 9.5786 9.6029 9.6029 9.6410 9.6410 9.9188 9.9188 10.0874 10.0874 10.5969 10.5969 10.6300 10.6300 11.0670 11.0670 11.0856 11.0856 11.2559 11.2559 11.6145 11.6145 k = 0.3300 0.3300 0.3300 ( 6665 PWs) bands (ev): 4.5027 4.5027 4.5107 4.5107 4.5606 4.5606 4.5618 4.5618 5.0429 5.0429 5.4782 5.4782 5.7452 5.7452 5.7858 5.7858 5.8002 5.8002 5.9299 5.9299 5.9825 5.9825 5.9935 5.9935 7.7324 7.7324 8.1698 8.1698 8.2226 8.2226 8.9585 8.9585 9.1465 9.1465 9.6082 9.6082 9.6490 9.6490 9.6770 9.6770 9.8868 9.8868 10.1113 10.1113 10.6054 10.6054 10.6349 10.6349 11.0602 11.0602 11.0871 11.0871 11.3359 11.3359 11.6464 11.6464 k = 0.3400 0.3400 0.3400 ( 6662 PWs) bands (ev): 4.5019 4.5019 4.5075 4.5075 4.5579 4.5579 4.5585 4.5585 5.1090 5.1090 5.4917 5.4917 5.7413 5.7413 5.7832 5.7832 5.7970 5.7970 5.9173 5.9173 5.9777 5.9777 5.9868 5.9868 7.7425 7.7425 8.1740 8.1740 8.2293 8.2293 8.9601 8.9601 9.1442 9.1442 9.6342 9.6342 9.6938 9.6938 9.7147 9.7147 9.8498 9.8498 10.1343 10.1343 10.5982 10.5982 10.6232 10.6232 11.0688 11.0688 11.1016 11.1016 11.4152 11.4152 11.6801 11.6801 k = 0.3500 0.3500 0.3500 ( 6656 PWs) bands (ev): 4.5009 4.5009 4.5047 4.5047 4.5551 4.5551 4.5552 4.5552 5.1729 5.1729 5.5057 5.5057 5.7371 5.7371 5.7812 5.7812 5.7946 5.7946 5.9053 5.9053 5.9723 5.9723 5.9793 5.9793 7.7586 7.7586 8.1805 8.1805 8.2390 8.2390 8.9597 8.9597 9.1402 9.1402 9.6560 9.6560 9.7370 9.7370 9.7525 9.7525 9.8100 9.8100 10.1562 10.1562 10.5776 10.5776 10.5971 10.5971 11.0917 11.0917 11.1290 11.1290 11.4920 11.4920 11.7152 11.7152 k = 0.3600 0.3600 0.3600 ( 6665 PWs) bands (ev): 4.4998 4.4998 4.5022 4.5022 4.5518 4.5518 4.5524 4.5524 5.2342 5.2342 5.5201 5.5201 5.7327 5.7327 5.7800 5.7800 5.7930 5.7930 5.8939 5.8939 5.9663 5.9663 5.9712 5.9712 7.7807 7.7807 8.1893 8.1893 8.2519 8.2519 8.9570 8.9570 9.1341 9.1341 9.6683 9.6683 9.7695 9.7695 9.7783 9.7783 9.7943 9.7943 10.1767 10.1767 10.5472 10.5472 10.5608 10.5608 11.1257 11.1257 11.1663 11.1663 11.5651 11.5651 11.7511 11.7511 k = 0.3700 0.3700 0.3700 ( 6668 PWs) bands (ev): 4.4988 4.4988 4.5000 4.5000 4.5484 4.5484 4.5495 4.5495 5.2923 5.2923 5.5349 5.5349 5.7283 5.7283 5.7796 5.7796 5.7918 5.7918 5.8829 5.8829 5.9598 5.9598 5.9625 5.9625 7.8091 7.8091 8.2007 8.2007 8.2678 8.2678 8.9515 8.9515 9.1256 9.1256 9.6532 9.6532 9.7570 9.7570 9.8173 9.8173 9.8295 9.8295 10.1954 10.1954 10.5110 10.5110 10.5186 10.5186 11.1674 11.1674 11.2106 11.2106 11.6335 11.6335 11.7851 11.7851 k = 0.3800 0.3800 0.3800 ( 6674 PWs) bands (ev): 4.4979 4.4979 4.4983 4.4983 4.5451 4.5451 4.5465 4.5465 5.3470 5.3470 5.5498 5.5498 5.7241 5.7241 5.7800 5.7800 5.7909 5.7909 5.8725 5.8725 5.9526 5.9526 5.9533 5.9533 7.8435 7.8435 8.2145 8.2145 8.2870 8.2870 8.9430 8.9430 9.1143 9.1143 9.6073 9.6073 9.7694 9.7694 9.8540 9.8540 9.8650 9.8650 10.2120 10.2120 10.4721 10.4721 10.4737 10.4737 11.2146 11.2146 11.2594 11.2594 11.6965 11.6965 11.8113 11.8113 k = 0.3900 0.3900 0.3900 ( 6659 PWs) bands (ev): 4.4970 4.4970 4.4972 4.4972 4.5418 4.5418 4.5434 4.5434 5.3979 5.3979 5.5648 5.5648 5.7202 5.7202 5.7812 5.7812 5.7899 5.7899 5.8627 5.8627 5.9437 5.9437 5.9450 5.9450 7.8841 7.8841 8.2311 8.2311 8.3093 8.3093 8.9311 8.9311 9.0998 9.0998 9.5474 9.5474 9.7920 9.7920 9.8880 9.8880 9.8989 9.8989 10.2258 10.2258 10.4285 10.4285 10.4327 10.4327 11.2658 11.2658 11.3112 11.3112 11.7537 11.7537 11.8268 11.8268 k = 0.4000 0.4000 0.4000 ( 6683 PWs) bands (ev): 4.4961 4.4961 4.4967 4.4967 4.5385 4.5385 4.5403 4.5403 5.4448 5.4448 5.5797 5.5797 5.7167 5.7167 5.7832 5.7832 5.7886 5.7886 5.8537 5.8537 5.9338 5.9338 5.9368 5.9368 7.9305 7.9305 8.2502 8.2502 8.3346 8.3346 8.9158 8.9158 9.0818 9.0818 9.4807 9.4807 9.8183 9.8183 9.9192 9.9192 9.9308 9.9308 10.2366 10.2366 10.3847 10.3847 10.3945 10.3945 11.3201 11.3201 11.3651 11.3651 11.8037 11.8037 11.8379 11.8379 k = 0.4100 0.4100 0.4100 ( 6665 PWs) bands (ev): 4.4957 4.4957 4.4965 4.4965 4.5352 4.5352 4.5371 4.5371 5.4877 5.4877 5.5944 5.5944 5.7138 5.7138 5.7861 5.7861 5.7866 5.7866 5.8459 5.8459 5.9237 5.9237 5.9282 5.9282 7.9824 7.9824 8.2719 8.2719 8.3630 8.3630 8.8968 8.8968 9.0600 9.0600 9.4094 9.4094 9.8466 9.8466 9.9477 9.9477 9.9607 9.9607 10.2437 10.2437 10.3434 10.3434 10.3586 10.3586 11.3771 11.3771 11.4203 11.4203 11.8337 11.8337 11.8613 11.8613 k = 0.4200 0.4200 0.4200 ( 6671 PWs) bands (ev): 4.4957 4.4957 4.4967 4.4967 4.5320 4.5320 4.5338 4.5338 5.5265 5.5265 5.6087 5.6087 5.7113 5.7113 5.7833 5.7833 5.7897 5.7897 5.8394 5.8394 5.9135 5.9135 5.9192 5.9192 8.0396 8.0396 8.2961 8.2961 8.3942 8.3942 8.8744 8.8744 9.0344 9.0344 9.3346 9.3346 9.8764 9.8764 9.9733 9.9733 9.9883 9.9883 10.2468 10.2468 10.3052 10.3052 10.3257 10.3257 11.4366 11.4366 11.4768 11.4768 11.8434 11.8434 11.8995 11.8995 k = 0.4300 0.4300 0.4300 ( 6671 PWs) bands (ev): 4.4961 4.4961 4.4971 4.4971 4.5288 4.5288 4.5305 4.5305 5.5613 5.5613 5.6225 5.6225 5.7094 5.7094 5.7786 5.7786 5.7941 5.7941 5.8347 5.8347 5.9034 5.9034 5.9099 5.9099 8.1014 8.1014 8.3227 8.3227 8.4282 8.4282 8.8487 8.8487 9.0050 9.0050 9.2570 9.2570 9.9071 9.9071 9.9964 9.9964 10.0136 10.0136 10.2453 10.2453 10.2707 10.2707 10.2963 10.2963 11.4983 11.4983 11.5343 11.5343 11.8513 11.8513 11.9342 11.9343 k = 0.4400 0.4400 0.4400 ( 6689 PWs) bands (ev): 4.4968 4.4968 4.4979 4.4979 4.5256 4.5256 4.5271 4.5271 5.5920 5.5920 5.6358 5.6358 5.7079 5.7079 5.7723 5.7723 5.7993 5.7993 5.8317 5.8317 5.8933 5.8933 5.9004 5.9004 8.1673 8.1673 8.3514 8.3514 8.4648 8.4648 8.8203 8.8203 8.9719 8.9719 9.1773 9.1773 9.9386 9.9386 10.0170 10.0170 10.0366 10.0366 10.2388 10.2388 10.2397 10.2397 10.2707 10.2707 11.5621 11.5621 11.5930 11.5930 11.8606 11.8606 11.9619 11.9619 k = 0.4500 0.4500 0.4500 ( 6707 PWs) bands (ev): 4.4980 4.4980 4.4989 4.4989 4.5225 4.5225 4.5238 4.5238 5.6188 5.6188 5.6484 5.6484 5.7067 5.7067 5.7648 5.7648 5.8051 5.8051 5.8304 5.8304 5.8835 5.8835 5.8907 5.8907 8.2365 8.2365 8.3820 8.3820 8.5036 8.5036 8.7899 8.7899 8.9355 8.9355 9.0962 9.0962 9.9706 9.9706 10.0357 10.0357 10.0574 10.0574 10.2124 10.2124 10.2271 10.2271 10.2491 10.2491 11.6277 11.6277 11.6526 11.6526 11.8722 11.8722 11.9808 11.9808 k = 0.4600 0.4600 0.4600 ( 6713 PWs) bands (ev): 4.4995 4.4995 4.5003 4.5003 4.5194 4.5194 4.5205 4.5205 5.6417 5.6417 5.6603 5.6603 5.7056 5.7056 5.7562 5.7562 5.8117 5.8117 5.8305 5.8305 5.8741 5.8741 5.8810 5.8810 8.3077 8.3077 8.4138 8.4138 8.5445 8.5445 8.7585 8.7585 8.8963 8.8963 9.0144 9.0144 10.0027 10.0027 10.0528 10.0528 10.0762 10.0762 10.1882 10.1882 10.2119 10.2119 10.2298 10.2298 11.6948 11.6948 11.7132 11.7132 11.8861 11.8861 11.9903 11.9903 k = 0.4700 0.4700 0.4700 ( 6725 PWs) bands (ev): 4.5013 4.5013 4.5020 4.5020 4.5165 4.5165 4.5173 4.5173 5.6603 5.6603 5.6720 5.6720 5.7043 5.7043 5.7469 5.7469 5.8188 5.8188 5.8319 5.8319 5.8652 5.8652 5.8714 5.8714 8.3791 8.3791 8.4461 8.4461 8.5871 8.5871 8.7282 8.7282 8.8546 8.8546 8.9329 8.9329 10.0344 10.0344 10.0687 10.0687 10.0930 10.0930 10.1668 10.1668 10.1958 10.1958 10.2102 10.2102 11.7630 11.7630 11.7742 11.7742 11.9023 11.9023 11.9909 11.9909 k = 0.4800 0.4800 0.4800 ( 6710 PWs) bands (ev): 4.5034 4.5034 4.5039 4.5039 4.5136 4.5136 4.5142 4.5142 5.6737 5.6737 5.6837 5.6837 5.7033 5.7033 5.7369 5.7369 5.8266 5.8266 5.8345 5.8345 5.8570 5.8570 5.8618 5.8618 8.4462 8.4462 8.4773 8.4773 8.6311 8.6311 8.7034 8.7034 8.8112 8.8112 8.8535 8.8535 10.0650 10.0650 10.0839 10.0839 10.1075 10.1075 10.1477 10.1477 10.1806 10.1806 10.1895 10.1895 11.8315 11.8315 11.8350 11.8350 11.9202 11.9202 11.9841 11.9841 k = 0.4900 0.4900 0.4900 ( 6704 PWs) bands (ev): 4.5058 4.5058 4.5060 4.5060 4.5109 4.5109 4.5112 4.5112 5.6828 5.6828 5.6908 5.6908 5.7062 5.7062 5.7265 5.7265 5.8348 5.8348 5.8384 5.8384 5.8497 5.8497 5.8525 5.8525 8.4979 8.4979 8.5039 8.5039 8.6759 8.6759 8.6951 8.6951 8.7665 8.7665 8.7798 8.7798 10.0932 10.0932 10.0990 10.0990 10.1176 10.1176 10.1304 10.1304 10.1675 10.1675 10.1698 10.1698 11.8940 11.8940 11.8990 11.8990 11.9388 11.9388 11.9715 11.9715 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 5.6889 5.6889 5.6889 5.6889 5.7157 5.7157 5.7157 5.7157 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 8.5165 8.5165 8.5165 8.5165 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1607 10.1607 10.1607 10.1607 11.9448 11.9448 11.9448 11.9448 11.9636 11.9636 11.9636 11.9636 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 5.6889 5.6889 5.6889 5.6889 5.7157 5.7157 5.7157 5.7157 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 8.5165 8.5165 8.5165 8.5165 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1607 10.1607 10.1607 10.1607 11.9448 11.9448 11.9448 11.9448 11.9636 11.9636 11.9636 11.9636 k = 0.4878 0.5000 0.4878 ( 6704 PWs) bands (ev): 4.5056 4.5056 4.5063 4.5063 4.5106 4.5106 4.5115 4.5115 5.6828 5.6828 5.6908 5.6908 5.7062 5.7062 5.7265 5.7265 5.8343 5.8343 5.8394 5.8394 5.8486 5.8486 5.8531 5.8531 8.5008 8.5008 8.5009 8.5009 8.6839 8.6839 8.6866 8.6866 8.7734 8.7734 8.7735 8.7735 10.0938 10.0938 10.0980 10.0980 10.1215 10.1215 10.1266 10.1266 10.1686 10.1686 10.1691 10.1691 11.8934 11.8934 11.8978 11.8978 11.9539 11.9539 11.9561 11.9561 k = 0.4756 0.5000 0.4756 ( 6716 PWs) bands (ev): 4.5031 4.5031 4.5043 4.5043 4.5128 4.5128 4.5149 4.5149 5.6742 5.6742 5.6832 5.6832 5.7034 5.7034 5.7369 5.7369 5.8257 5.8257 5.8365 5.8365 5.8548 5.8548 5.8630 5.8630 8.4586 8.4586 8.4605 8.4605 8.6631 8.6631 8.6710 8.6710 8.8344 8.8344 8.8350 8.8350 10.0694 10.0694 10.0764 10.0764 10.1226 10.1226 10.1320 10.1320 10.1864 10.1864 10.1875 10.1875 11.8297 11.8297 11.8335 11.8335 11.9467 11.9467 11.9553 11.9553 k = 0.4634 0.5000 0.4634 ( 6720 PWs) bands (ev): 4.5010 4.5010 4.5023 4.5023 4.5151 4.5151 4.5186 4.5186 5.6632 5.6632 5.6690 5.6690 5.7046 5.7046 5.7468 5.7468 5.8178 5.8178 5.8346 5.8346 5.8617 5.8617 5.8730 5.8730 8.4018 8.4018 8.4060 8.4060 8.6534 8.6534 8.6672 8.6672 8.8990 8.8990 8.9004 8.9004 10.0432 10.0432 10.0524 10.0524 10.1219 10.1219 10.1353 10.1353 10.2061 10.2061 10.2097 10.2097 11.7608 11.7608 11.7714 11.7714 11.9378 11.9379 11.9513 11.9513 k = 0.4512 0.5000 0.4512 ( 6712 PWs) bands (ev): 4.4992 4.4992 4.5005 4.5005 4.5174 4.5174 4.5225 4.5225 5.6498 5.6498 5.6519 5.6519 5.7064 5.7064 5.7560 5.7560 5.8112 5.8112 5.8338 5.8338 5.8693 5.8693 5.8831 5.8831 8.3391 8.3391 8.3456 8.3456 8.6497 8.6497 8.6691 8.6691 8.9646 8.9646 8.9665 8.9665 10.0162 10.0162 10.0272 10.0272 10.1210 10.1210 10.1382 10.1382 10.2260 10.2260 10.2325 10.2325 11.6923 11.6923 11.7089 11.7089 11.9277 11.9277 11.9448 11.9448 k = 0.4390 0.5000 0.4390 ( 6704 PWs) bands (ev): 4.4978 4.4978 4.4988 4.4988 4.5198 4.5198 4.5267 4.5267 5.6326 5.6326 5.6340 5.6340 5.7084 5.7084 5.7635 5.7635 5.8067 5.8067 5.8339 5.8339 5.8774 5.8774 5.8930 5.8930 8.2746 8.2746 8.2833 8.2833 8.6495 8.6495 8.6740 8.6740 9.0295 9.0295 9.0315 9.0315 9.9885 9.9885 10.0011 10.0011 10.1205 10.1205 10.1415 10.1415 10.2451 10.2451 10.2547 10.2547 11.6253 11.6253 11.6469 11.6469 11.9169 11.9169 11.9363 11.9363 k = 0.4268 0.5000 0.4268 ( 6680 PWs) bands (ev): 4.4967 4.4967 4.4972 4.4972 4.5222 4.5222 4.5311 4.5311 5.6112 5.6112 5.6160 5.6160 5.7105 5.7105 5.7678 5.7678 5.8060 5.8060 5.8349 5.8349 5.8859 5.8859 5.9027 5.9027 8.2102 8.2102 8.2211 8.2211 8.6516 8.6516 8.6807 8.6807 9.0926 9.0926 9.0941 9.0941 9.9602 9.9602 9.9742 9.9742 10.1208 10.1208 10.1455 10.1455 10.2629 10.2629 10.2757 10.2757 11.5605 11.5606 11.5862 11.5862 11.9062 11.9062 11.9262 11.9262 k = 0.4146 0.5000 0.4146 ( 6676 PWs) bands (ev): 4.4957 4.4957 4.4960 4.4960 4.5247 4.5247 4.5357 4.5357 5.5877 5.5877 5.5958 5.5958 5.7131 5.7131 5.7675 5.7675 5.8103 5.8103 5.8365 5.8365 5.8946 5.8946 5.9121 5.9121 8.1471 8.1471 8.1600 8.1600 8.6556 8.6556 8.6887 8.6887 9.1528 9.1528 9.1531 9.1531 9.9315 9.9315 9.9467 9.9467 10.1224 10.1224 10.1506 10.1506 10.2790 10.2790 10.2950 10.2950 11.4986 11.4986 11.5275 11.5275 11.8965 11.8965 11.9143 11.9143 k = 0.4024 0.5000 0.4024 ( 6674 PWs) bands (ev): 4.4944 4.4944 4.4956 4.4956 4.5272 4.5272 4.5404 4.5404 5.5622 5.5622 5.5734 5.5734 5.7161 5.7161 5.7639 5.7639 5.8185 5.8185 5.8388 5.8388 5.9037 5.9037 5.9211 5.9211 8.0859 8.0859 8.1007 8.1007 8.6612 8.6612 8.6977 8.6977 9.2076 9.2076 9.2092 9.2092 9.9023 9.9023 9.9186 9.9186 10.1256 10.1256 10.1574 10.1574 10.2929 10.2929 10.3122 10.3122 11.4400 11.4400 11.4715 11.4715 11.8882 11.8882 11.8998 11.8998 k = 0.3902 0.5000 0.3902 ( 6672 PWs) bands (ev): 4.4932 4.4932 4.4955 4.4955 4.5297 4.5297 4.5453 4.5453 5.5348 5.5348 5.5491 5.5491 5.7197 5.7197 5.7587 5.7587 5.8288 5.8288 5.8418 5.8418 5.9129 5.9129 5.9296 5.9296 8.0270 8.0270 8.0438 8.0438 8.6683 8.6683 8.7075 8.7075 9.2568 9.2568 9.2611 9.2611 9.8727 9.8727 9.8899 9.8899 10.1308 10.1308 10.1660 10.1660 10.3043 10.3043 10.3269 10.3269 11.3853 11.3853 11.4185 11.4185 11.8811 11.8811 11.8818 11.8818 k = 0.3780 0.5000 0.3780 ( 6666 PWs) bands (ev): 4.4921 4.4921 4.4958 4.4958 4.5323 4.5323 4.5503 4.5503 5.5055 5.5055 5.5230 5.5230 5.7239 5.7239 5.7528 5.7528 5.8401 5.8401 5.8454 5.8454 5.9223 5.9223 5.9375 5.9375 7.9710 7.9710 7.9895 7.9895 8.6767 8.6767 8.7179 8.7179 9.3000 9.3000 9.3076 9.3076 9.8428 9.8428 9.8606 9.8606 10.1384 10.1384 10.1767 10.1767 10.3128 10.3128 10.3389 10.3389 11.3347 11.3347 11.3691 11.3691 11.8556 11.8556 11.8770 11.8770 k = 0.3659 0.5000 0.3659 ( 6654 PWs) bands (ev): 4.4912 4.4912 4.4963 4.4963 4.5348 4.5348 4.5555 4.5555 5.4746 5.4746 5.4950 5.4950 5.7285 5.7285 5.7466 5.7466 5.8497 5.8497 5.8520 5.8520 5.9320 5.9320 5.9448 5.9448 7.9179 7.9179 7.9381 7.9381 8.6862 8.6862 8.7287 8.7287 9.3366 9.3366 9.3483 9.3483 9.8125 9.8125 9.8307 9.8307 10.1483 10.1483 10.1893 10.1893 10.3183 10.3183 10.3481 10.3481 11.2886 11.2886 11.3236 11.3236 11.8222 11.8222 11.8716 11.8716 k = 0.3537 0.5000 0.3537 ( 6650 PWs) bands (ev): 4.4905 4.4905 4.4971 4.4971 4.5375 4.5375 4.5607 4.5607 5.4421 5.4421 5.4655 5.4655 5.7336 5.7336 5.7405 5.7405 5.8547 5.8547 5.8642 5.8642 5.9418 5.9418 5.9514 5.9514 7.8681 7.8681 7.8899 7.8899 8.6967 8.6967 8.7398 8.7398 9.3667 9.3667 9.3830 9.3830 9.7819 9.7819 9.8002 9.8002 10.1603 10.1603 10.2027 10.2027 10.3209 10.3209 10.3551 10.3551 11.2472 11.2472 11.2823 11.2823 11.7823 11.7823 11.8578 11.8578 k = 0.3415 0.5000 0.3415 ( 6656 PWs) bands (ev): 4.4899 4.4899 4.4980 4.4980 4.5402 4.5402 4.5661 4.5661 5.4081 5.4081 5.4345 5.4345 5.7344 5.7344 5.7391 5.7391 5.8604 5.8604 5.8765 5.8765 5.9519 5.9519 5.9572 5.9572 7.8218 7.8218 7.8450 7.8450 8.7080 8.7080 8.7509 8.7509 9.3904 9.3904 9.4115 9.4115 9.7510 9.7510 9.7692 9.7692 10.1732 10.1732 10.2154 10.2154 10.3214 10.3214 10.3611 10.3611 11.2104 11.2104 11.2455 11.2455 11.7378 11.7378 11.8264 11.8264 k = 0.3293 0.5000 0.3293 ( 6656 PWs) bands (ev): 4.4894 4.4894 4.4992 4.4992 4.5429 4.5429 4.5714 4.5714 5.3729 5.3729 5.4022 5.4022 5.7284 5.7284 5.7449 5.7449 5.8669 5.8669 5.8887 5.8887 5.9621 5.9621 5.9624 5.9624 7.7790 7.7790 7.8036 7.8036 8.7198 8.7198 8.7618 8.7618 9.4082 9.4082 9.4344 9.4344 9.7199 9.7199 9.7377 9.7377 10.1848 10.1848 10.2246 10.2246 10.3217 10.3217 10.3684 10.3684 11.1781 11.1781 11.2130 11.2130 11.6904 11.6904 11.7828 11.7828 k = 0.3171 0.5000 0.3171 ( 6662 PWs) bands (ev): 4.4891 4.4891 4.5005 4.5005 4.5457 4.5457 4.5769 4.5769 5.3367 5.3367 5.3688 5.3688 5.7227 5.7227 5.7509 5.7509 5.8741 5.8741 5.9008 5.9008 5.9668 5.9668 5.9725 5.9725 7.7398 7.7398 7.7657 7.7657 8.7317 8.7317 8.7722 8.7722 9.4207 9.4207 9.4522 9.4522 9.6887 9.6887 9.7062 9.7062 10.1920 10.1920 10.2272 10.2272 10.3245 10.3245 10.3795 10.3795 11.1499 11.1499 11.1846 11.1846 11.6412 11.6412 11.7342 11.7342 k = 0.3049 0.5000 0.3049 ( 6650 PWs) bands (ev): 4.4889 4.4889 4.5019 4.5019 4.5485 4.5485 4.5823 4.5823 5.2996 5.2996 5.3345 5.3345 5.7171 5.7171 5.7569 5.7569 5.8821 5.8821 5.9126 5.9126 5.9705 5.9705 5.9831 5.9831 7.7044 7.7044 7.7314 7.7314 8.7436 8.7436 8.7819 8.7819 9.4284 9.4284 9.4653 9.4653 9.6578 9.6578 9.6752 9.6752 10.1912 10.1912 10.2216 10.2216 10.3331 10.3331 10.3955 10.3955 11.1255 11.1255 11.1602 11.1602 11.5910 11.5910 11.6835 11.6835 k = 0.2927 0.5000 0.2927 ( 6654 PWs) bands (ev): 4.4887 4.4887 4.5033 4.5033 4.5514 4.5514 4.5878 4.5878 5.2618 5.2618 5.2995 5.2995 5.7118 5.7118 5.7629 5.7629 5.8908 5.8908 5.9240 5.9240 5.9736 5.9736 5.9938 5.9938 7.6728 7.6728 7.7007 7.7007 8.7549 8.7549 8.7905 8.7905 9.4315 9.4315 9.4738 9.4738 9.6283 9.6283 9.6458 9.6458 10.1814 10.1814 10.2084 10.2084 10.3480 10.3480 10.4157 10.4157 11.1042 11.1042 11.1392 11.1392 11.5402 11.5402 11.6318 11.6318 k = 0.2805 0.5000 0.2805 ( 6662 PWs) bands (ev): 4.4887 4.4887 4.5046 4.5046 4.5543 4.5543 4.5932 4.5932 5.2237 5.2237 5.2640 5.2640 5.7068 5.7068 5.7687 5.7687 5.9002 5.9002 5.9351 5.9351 5.9760 5.9760 6.0045 6.0045 7.6450 7.6450 7.6737 7.6737 8.7654 8.7654 8.7978 8.7978 9.4294 9.4294 9.4765 9.4765 9.6024 9.6024 9.6197 9.6197 10.1644 10.1644 10.1892 10.1892 10.3677 10.3677 10.4382 10.4382 11.0856 11.0856 11.1211 11.1211 11.4893 11.4893 11.5796 11.5796 k = 0.2683 0.5000 0.2683 ( 6664 PWs) bands (ev): 4.4888 4.4888 4.5059 4.5059 4.5573 4.5573 4.5986 4.5986 5.1854 5.1854 5.2284 5.2284 5.7021 5.7021 5.7743 5.7743 5.9102 5.9102 5.9458 5.9458 5.9780 5.9780 6.0152 6.0152 7.6209 7.6209 7.6503 7.6503 8.7747 8.7747 8.8036 8.8036 9.4209 9.4209 9.4704 9.4704 9.5839 9.5839 9.5993 9.5993 10.1424 10.1424 10.1660 10.1660 10.3897 10.3897 10.4613 10.4613 11.0691 11.0691 11.1054 11.1054 11.4386 11.4386 11.5274 11.5274 k = 0.2561 0.5000 0.2561 ( 6672 PWs) bands (ev): 4.4890 4.4890 4.5071 4.5071 4.5603 4.5603 4.6040 4.6040 5.1471 5.1471 5.1928 5.1928 5.6978 5.6978 5.7794 5.7794 5.9205 5.9205 5.9560 5.9560 5.9796 5.9796 6.0257 6.0257 7.6007 7.6007 7.6305 7.6305 8.7825 8.7825 8.8078 8.8078 9.4045 9.4045 9.4528 9.4528 9.5762 9.5762 9.5868 9.5868 10.1176 10.1176 10.1402 10.1402 10.4124 10.4124 10.4839 10.4839 11.0541 11.0541 11.0917 11.0917 11.3882 11.3882 11.4754 11.4754 k = 0.2439 0.5000 0.2439 ( 6672 PWs) bands (ev): 4.4892 4.4892 4.5081 4.5081 4.5633 4.5633 4.6093 4.6093 5.1091 5.1091 5.1574 5.1574 5.6937 5.6937 5.7841 5.7841 5.9311 5.9311 5.9658 5.9658 5.9812 5.9812 6.0359 6.0359 7.5841 7.5841 7.6142 7.6142 8.7887 8.7887 8.8103 8.8103 9.3804 9.3804 9.4254 9.4254 9.5780 9.5780 9.5827 9.5827 10.0916 10.0916 10.1132 10.1132 10.4346 10.4346 10.5051 10.5051 11.0403 11.0403 11.0794 11.0794 11.3383 11.3383 11.4237 11.4237 k = 0.2317 0.5000 0.2317 ( 6666 PWs) bands (ev): 4.4894 4.4894 4.5089 4.5089 4.5662 4.5662 4.6145 4.6145 5.0716 5.0716 5.1226 5.1226 5.6901 5.6901 5.7882 5.7882 5.9416 5.9416 5.9751 5.9751 5.9830 5.9830 6.0458 6.0458 7.5711 7.5711 7.6013 7.6013 8.7931 8.7931 8.8111 8.8111 9.3501 9.3501 9.3920 9.3920 9.5857 9.5857 9.5859 9.5859 10.0659 10.0659 10.0863 10.0863 10.4557 10.4557 10.5244 10.5244 11.0272 11.0272 11.0683 11.0683 11.2891 11.2891 11.3726 11.3726 k = 0.2195 0.5000 0.2195 ( 6646 PWs) bands (ev): 4.4897 4.4897 4.5094 4.5094 4.5691 4.5691 4.6196 4.6196 5.0349 5.0349 5.0886 5.0886 5.6868 5.6868 5.7916 5.7916 5.9515 5.9515 5.9840 5.9840 5.9855 5.9855 6.0552 6.0552 7.5616 7.5616 7.5918 7.5918 8.7957 8.7957 8.8105 8.8105 9.3155 9.3155 9.3554 9.3554 9.5941 9.5941 9.5963 9.5963 10.0418 10.0418 10.0608 10.0608 10.4751 10.4751 10.5414 10.5414 11.0147 11.0147 11.0579 11.0579 11.2406 11.2406 11.3220 11.3220 k = 0.2073 0.5000 0.2073 ( 6644 PWs) bands (ev): 4.4900 4.4900 4.5096 4.5096 4.5719 4.5719 4.6244 4.6244 4.9992 4.9992 5.0556 5.0556 5.6840 5.6840 5.7941 5.7941 5.9602 5.9602 5.9894 5.9894 5.9925 5.9925 6.0640 6.0640 7.5555 7.5555 7.5855 7.5855 8.7967 8.7967 8.8086 8.8086 9.2783 9.2783 9.3169 9.3169 9.6054 9.6054 9.6077 9.6077 10.0208 10.0208 10.0380 10.0380 10.4927 10.4927 10.5559 10.5559 11.0023 11.0023 11.0481 11.0481 11.1929 11.1929 11.2721 11.2721 k = 0.1951 0.5000 0.1951 ( 6636 PWs) bands (ev): 4.4902 4.4902 4.5095 4.5095 4.5746 4.5746 4.6291 4.6291 4.9647 4.9647 5.0239 5.0239 5.6816 5.6816 5.7957 5.7957 5.9670 5.9670 5.9954 5.9954 6.0004 6.0004 6.0722 6.0722 7.5525 7.5525 7.5821 7.5821 8.7962 8.7962 8.8056 8.8056 9.2397 9.2397 9.2775 9.2775 9.6175 9.6175 9.6182 9.6182 10.0043 10.0043 10.0194 10.0194 10.5084 10.5084 10.5681 10.5681 10.9901 10.9901 11.0387 11.0387 11.1463 11.1463 11.2229 11.2229 k = 0.1829 0.5000 0.1829 ( 6636 PWs) bands (ev): 4.4903 4.4903 4.5091 4.5091 4.5771 4.5771 4.6335 4.6335 4.9318 4.9318 4.9936 4.9936 5.6797 5.6797 5.7962 5.7962 5.9721 5.9721 6.0034 6.0034 6.0079 6.0079 6.0797 6.0797 7.5525 7.5525 7.5816 7.5816 8.7944 8.7944 8.8017 8.8017 9.2005 9.2005 9.2377 9.2377 9.6261 9.6261 9.6285 9.6285 9.9939 9.9939 10.0068 10.0068 10.5222 10.5222 10.5777 10.5777 10.9779 10.9779 11.0296 11.0296 11.1008 11.1008 11.1746 11.1746 k = 0.1707 0.5000 0.1707 ( 6642 PWs) bands (ev): 4.4904 4.4904 4.5083 4.5083 4.5793 4.5793 4.6374 4.6374 4.9006 4.9006 4.9649 4.9649 5.6782 5.6782 5.7957 5.7957 5.9763 5.9763 6.0126 6.0126 6.0150 6.0150 6.0863 6.0863 7.5553 7.5553 7.5836 7.5836 8.7917 8.7917 8.7973 8.7973 9.1614 9.1614 9.1979 9.1979 9.6300 9.6300 9.6364 9.6364 9.9908 9.9908 10.0018 10.0018 10.5342 10.5342 10.5849 10.5849 10.9655 10.9655 11.0207 11.0207 11.0570 11.0570 11.1271 11.1271 k = 0.1585 0.5000 0.1585 ( 6650 PWs) bands (ev): 4.4903 4.4903 4.5071 4.5071 4.5814 4.5814 4.6409 4.6409 4.8715 4.8715 4.9381 4.9381 5.6773 5.6773 5.7941 5.7941 5.9802 5.9802 6.0215 6.0215 6.0222 6.0222 6.0922 6.0922 7.5605 7.5605 7.5879 7.5879 8.7881 8.7881 8.7925 8.7925 9.1229 9.1229 9.1587 9.1587 9.6292 9.6292 9.6395 9.6395 9.9956 9.9956 10.0055 10.0055 10.5445 10.5445 10.5898 10.5898 10.9526 10.9526 11.0120 11.0120 11.0154 11.0154 11.0807 11.0807 k = 0.1463 0.5000 0.1463 ( 6648 PWs) bands (ev): 4.4902 4.4902 4.5055 4.5055 4.5832 4.5832 4.6437 4.6437 4.8448 4.8448 4.9131 4.9131 5.6769 5.6769 5.7914 5.7914 5.9843 5.9843 6.0275 6.0275 6.0318 6.0318 6.0972 6.0972 7.5679 7.5679 7.5943 7.5943 8.7840 8.7840 8.7875 8.7875 9.0856 9.0856 9.1204 9.1204 9.6238 9.6238 9.6374 9.6374 10.0080 10.0080 10.0181 10.0181 10.5532 10.5532 10.5922 10.5922 10.9374 10.9374 10.9783 10.9783 11.0034 11.0034 11.0358 11.0358 k = 0.1341 0.5000 0.1341 ( 6652 PWs) bands (ev): 4.4898 4.4898 4.5035 4.5035 4.5848 4.5848 4.6456 4.6456 4.8208 4.8208 4.8903 4.8903 5.6771 5.6771 5.7877 5.7877 5.9888 5.9888 6.0330 6.0330 6.0411 6.0411 6.1014 6.1014 7.5772 7.5772 7.6024 7.6024 8.7794 8.7794 8.7823 8.7823 9.0497 9.0497 9.0834 9.0834 9.6147 9.6147 9.6305 9.6305 10.0268 10.0268 10.0389 10.0389 10.5604 10.5604 10.5920 10.5920 10.9153 10.9153 10.9509 10.9509 10.9878 10.9878 10.9995 10.9995 k = 0.1220 0.5000 0.1220 ( 6658 PWs) bands (ev): 4.4893 4.4893 4.5013 4.5013 4.5862 4.5862 4.6465 4.6465 4.7998 4.7998 4.8695 4.8695 5.6779 5.6779 5.7831 5.7831 5.9937 5.9937 6.0379 6.0379 6.0499 6.0499 6.1048 6.1048 7.5879 7.5879 7.6117 7.6117 8.7745 8.7745 8.7771 8.7771 9.0160 9.0160 9.0481 9.0481 9.6029 9.6029 9.6200 9.6200 10.0506 10.0506 10.0662 10.0662 10.5661 10.5661 10.5891 10.5891 10.8853 10.8853 10.9349 10.9349 10.9478 10.9478 10.9897 10.9897 k = 0.1098 0.5000 0.1098 ( 6654 PWs) bands (ev): 4.4886 4.4886 4.4987 4.4987 4.5873 4.5873 4.6459 4.6459 4.7823 4.7823 4.8508 4.8508 5.6792 5.6792 5.7777 5.7777 5.9989 5.9989 6.0421 6.0421 6.0582 6.0582 6.1074 6.1074 7.5997 7.5997 7.6221 7.6221 8.7693 8.7693 8.7719 8.7719 8.9848 8.9848 9.0150 9.0150 9.5897 9.5897 9.6072 9.6072 10.0781 10.0781 10.0983 10.0983 10.5703 10.5703 10.5832 10.5832 10.8542 10.8542 10.9075 10.9075 10.9244 10.9244 10.9824 10.9824 k = 0.0976 0.5000 0.0976 ( 6646 PWs) bands (ev): 4.4877 4.4877 4.4959 4.4959 4.5884 4.5884 4.6437 4.6437 4.7686 4.7686 4.8341 4.8341 5.6812 5.6812 5.7717 5.7717 6.0045 6.0045 6.0457 6.0457 6.0658 6.0658 6.1092 6.1092 7.6122 7.6122 7.6329 7.6329 8.7638 8.7638 8.7666 8.7666 8.9567 8.9567 8.9845 8.9845 9.5760 9.5760 9.5932 9.5932 10.1078 10.1078 10.1336 10.1336 10.5729 10.5729 10.5739 10.5739 10.8256 10.8256 10.8694 10.8694 10.9167 10.9167 10.9758 10.9758 k = 0.0854 0.5000 0.0854 ( 6658 PWs) bands (ev): 4.4866 4.4866 4.4931 4.4931 4.5894 4.5894 4.6400 4.6400 4.7586 4.7586 4.8194 4.8194 5.6837 5.6837 5.7653 5.7653 6.0103 6.0103 6.0486 6.0486 6.0727 6.0727 6.1103 6.1103 7.6249 7.6249 7.6437 7.6437 8.7580 8.7580 8.7610 8.7610 8.9321 8.9321 8.9571 8.9571 9.5628 9.5628 9.5790 9.5790 10.1390 10.1390 10.1707 10.1707 10.5612 10.5612 10.5734 10.5734 10.8008 10.8008 10.8343 10.8343 10.9111 10.9111 10.9697 10.9697 k = 0.0732 0.5000 0.0732 ( 6658 PWs) bands (ev): 4.4854 4.4854 4.4902 4.4902 4.5905 4.5905 4.6349 4.6349 4.7522 4.7522 4.8065 4.8065 5.6868 5.6868 5.7584 5.7584 6.0161 6.0161 6.0507 6.0507 6.0789 6.0789 6.1108 6.1108 7.6375 7.6375 7.6541 7.6541 8.7518 8.7518 8.7552 8.7552 8.9114 8.9114 8.9332 8.9332 9.5505 9.5505 9.5654 9.5654 10.1706 10.1706 10.2084 10.2084 10.5452 10.5452 10.5714 10.5714 10.7801 10.7801 10.8028 10.8028 10.9076 10.9076 10.9638 10.9638 k = 0.0610 0.5000 0.0610 ( 6646 PWs) bands (ev): 4.4841 4.4841 4.4875 4.4875 4.5916 4.5916 4.6290 4.6290 4.7487 4.7487 4.7952 4.7952 5.6905 5.6905 5.7514 5.7514 6.0219 6.0219 6.0521 6.0521 6.0845 6.0845 6.1107 6.1107 7.6493 7.6493 7.6637 7.6637 8.7455 8.7455 8.7492 8.7492 8.8948 8.8948 8.9130 8.9130 9.5397 9.5397 9.5527 9.5527 10.2021 10.2021 10.2454 10.2454 10.5268 10.5268 10.5659 10.5659 10.7635 10.7635 10.7759 10.7759 10.9063 10.9063 10.9581 10.9581 k = 0.0488 0.5000 0.0488 ( 6644 PWs) bands (ev): 4.4829 4.4829 4.4851 4.4851 4.5930 4.5930 4.6228 4.6228 4.7477 4.7477 4.7855 4.7855 5.6948 5.6948 5.7443 5.7443 6.0275 6.0275 6.0525 6.0525 6.0894 6.0894 6.1101 6.1101 7.6601 7.6601 7.6719 7.6719 8.7394 8.7394 8.7431 8.7431 8.8823 8.8823 8.8967 8.8967 9.5307 9.5307 9.5416 9.5416 10.2329 10.2329 10.2802 10.2802 10.5072 10.5072 10.5562 10.5562 10.7504 10.7504 10.7547 10.7547 10.9071 10.9071 10.9523 10.9523 k = 0.0366 0.5000 0.0366 ( 6632 PWs) bands (ev): 4.4817 4.4817 4.4831 4.4831 4.5947 4.5947 4.6169 4.6169 4.7484 4.7484 4.7770 4.7770 5.6996 5.6996 5.7371 5.7371 6.0328 6.0328 6.0521 6.0521 6.0937 6.0937 6.1090 6.1090 7.6693 7.6693 7.6784 7.6784 8.7339 8.7339 8.7373 8.7373 8.8735 8.8735 8.8841 8.8841 9.5238 9.5238 9.5322 9.5322 10.2625 10.2625 10.3107 10.3107 10.4889 10.4889 10.5419 10.5419 10.7395 10.7395 10.7403 10.7403 10.9099 10.9099 10.9462 10.9462 k = 0.0244 0.5000 0.0244 ( 6624 PWs) bands (ev): 4.4809 4.4809 4.4816 4.4816 4.5968 4.5968 4.6115 4.6115 4.7506 4.7506 4.7697 4.7697 5.7049 5.7049 5.7301 5.7301 6.0377 6.0377 6.0509 6.0509 6.0974 6.0974 6.1076 6.1076 7.6767 7.6767 7.6829 7.6829 8.7298 8.7298 8.7323 8.7323 8.8680 8.8680 8.8750 8.8750 9.5192 9.5192 9.5249 9.5249 10.2903 10.2903 10.3330 10.3330 10.4760 10.4760 10.5238 10.5238 10.7301 10.7301 10.7329 10.7329 10.9143 10.9143 10.9398 10.9398 k = 0.0122 0.5000 0.0122 ( 6608 PWs) bands (ev): 4.4803 4.4803 4.4807 4.4807 4.5995 4.5995 4.6068 4.6068 4.7539 4.7539 4.7635 4.7635 5.7106 5.7106 5.7233 5.7233 6.0421 6.0421 6.0487 6.0487 6.1006 6.1006 6.1057 6.1057 7.6819 7.6819 7.6850 7.6850 8.7274 8.7274 8.7288 8.7288 8.8656 8.8656 8.8691 8.8691 9.5169 9.5169 9.5199 9.5199 10.3148 10.3148 10.3412 10.3412 10.4742 10.4742 10.5037 10.5037 10.7258 10.7258 10.7278 10.7278 10.9199 10.9199 10.9331 10.9331 k = 0.0000 0.5000-0.0000 ( 6568 PWs) bands (ev): 4.4802 4.4802 4.4802 4.4802 4.6028 4.6028 4.6028 4.6028 4.7582 4.7582 4.7582 4.7582 5.7168 5.7168 5.7168 5.7168 6.0458 6.0458 6.0458 6.0458 6.1034 6.1034 6.1034 6.1034 7.6847 7.6847 7.6847 7.6847 8.7271 8.7271 8.7271 8.7271 8.8660 8.8660 8.8660 8.8660 9.5172 9.5172 9.5172 9.5172 10.3335 10.3335 10.3335 10.3335 10.4852 10.4852 10.4852 10.4852 10.7253 10.7253 10.7253 10.7253 10.9264 10.9264 10.9264 10.9264 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): 4.4305 4.4305 4.4568 4.4568 4.6165 4.6165 4.6527 4.6527 5.1879 5.1879 5.3275 5.3275 5.6754 5.6754 5.8772 5.8772 5.9094 5.9094 5.9921 5.9921 6.0345 6.0345 6.1883 6.1883 6.7760 6.7760 6.9805 6.9805 9.2807 9.2807 9.4595 9.4595 9.4987 9.4987 9.6302 9.6302 9.6436 9.6436 9.6747 9.6747 9.6988 9.6988 9.8472 9.8472 10.1589 10.1589 10.3163 10.3163 11.3851 11.3851 11.4310 11.4310 12.0111 12.0111 12.1301 12.1301 k = 0.5000 0.5000 0.0172 ( 6632 PWs) bands (ev): 4.4307 4.4307 4.4570 4.4570 4.6162 4.6162 4.6524 4.6524 5.1890 5.1890 5.3282 5.3282 5.6756 5.6756 5.8766 5.8766 5.9092 5.9092 5.9917 5.9917 6.0339 6.0339 6.1849 6.1849 6.7820 6.7820 6.9836 6.9836 9.2803 9.2803 9.4499 9.4499 9.5061 9.5061 9.6303 9.6303 9.6467 9.6467 9.6532 9.6532 9.7195 9.7195 9.8482 9.8482 10.1592 10.1592 10.3154 10.3154 11.3854 11.3854 11.4311 11.4311 12.0114 12.0114 12.1315 12.1315 k = 0.5000 0.5000 0.0345 ( 6640 PWs) bands (ev): 4.4314 4.4314 4.4574 4.4574 4.6151 4.6151 4.6514 4.6514 5.1922 5.1922 5.3305 5.3305 5.6763 5.6763 5.8750 5.8750 5.9087 5.9087 5.9902 5.9902 6.0320 6.0320 6.1753 6.1753 6.7995 6.7995 6.9930 6.9930 9.2792 9.2792 9.4297 9.4297 9.5197 9.5197 9.6222 9.6222 9.6310 9.6310 9.6552 9.6552 9.7480 9.7480 9.8513 9.8513 10.1602 10.1602 10.3126 10.3126 11.3864 11.3864 11.4314 11.4314 12.0125 12.0125 12.1357 12.1357 k = 0.5000 0.5000 0.0517 ( 6640 PWs) bands (ev): 4.4325 4.4325 4.4581 4.4581 4.6133 4.6133 4.6497 4.6497 5.1974 5.1974 5.3343 5.3343 5.6774 5.6774 5.8722 5.8722 5.9077 5.9077 5.9879 5.9879 6.0290 6.0290 6.1606 6.1606 6.8274 6.8274 7.0085 7.0085 9.2773 9.2773 9.4053 9.4053 9.5335 9.5335 9.5898 9.5898 9.6328 9.6328 9.6686 9.6686 9.7762 9.7762 9.8564 9.8564 10.1619 10.1619 10.3081 10.3081 11.3883 11.3883 11.4321 11.4321 12.0144 12.0144 12.1422 12.1422 k = 0.5000 0.5000 0.0690 ( 6624 PWs) bands (ev): 4.4341 4.4341 4.4590 4.4590 4.6108 4.6108 4.6474 4.6474 5.2048 5.2048 5.3396 5.3396 5.6790 5.6790 5.8684 5.8684 5.9064 5.9064 5.9846 5.9846 6.0249 6.0249 6.1423 6.1423 6.8640 6.8640 7.0299 7.0299 9.2745 9.2745 9.3780 9.3780 9.5460 9.5460 9.5566 9.5566 9.6361 9.6361 9.6863 9.6863 9.8035 9.8035 9.8633 9.8633 10.1641 10.1641 10.3016 10.3016 11.3911 11.3911 11.4335 11.4335 12.0171 12.0171 12.1503 12.1503 k = 0.5000 0.5000 0.0862 ( 6632 PWs) bands (ev): 4.4361 4.4361 4.4602 4.4602 4.6077 4.6077 4.6445 4.6445 5.2141 5.2141 5.3463 5.3463 5.6810 5.6810 5.8634 5.8634 5.9046 5.9046 5.9806 5.9806 6.0198 6.0198 6.1218 6.1218 6.9080 6.9080 7.0571 7.0571 9.2705 9.2705 9.3484 9.3484 9.5232 9.5232 9.5563 9.5563 9.6415 9.6415 9.7082 9.7082 9.8299 9.8299 9.8717 9.8717 10.1668 10.1668 10.2933 10.2933 11.3952 11.3952 11.4359 11.4359 12.0210 12.0210 12.1499 12.1499 k = 0.5000 0.5000 0.1034 ( 6648 PWs) bands (ev): 4.4384 4.4384 4.4616 4.4616 4.6039 4.6039 4.6411 4.6411 5.2255 5.2255 5.3545 5.3545 5.6834 5.6834 5.8575 5.8575 5.9024 5.9024 5.9758 5.9758 6.0140 6.0140 6.1004 6.1004 6.9579 6.9579 7.0898 7.0898 9.2650 9.2650 9.3167 9.3167 9.4898 9.4898 9.5633 9.5633 9.6495 9.6495 9.7344 9.7344 9.8552 9.8552 9.8815 9.8815 10.1697 10.1697 10.2831 10.2831 11.4008 11.4008 11.4395 11.4395 12.0261 12.0261 12.0897 12.0897 k = 0.5000 0.5000 0.1207 ( 6636 PWs) bands (ev): 4.4411 4.4411 4.4632 4.4632 4.5996 4.5996 4.6370 4.6370 5.2388 5.2388 5.3641 5.3641 5.6860 5.6860 5.8507 5.8507 5.8997 5.8997 5.9703 5.9703 6.0075 6.0075 6.0789 6.0789 7.0128 7.0128 7.1277 7.1277 9.2574 9.2574 9.2832 9.2832 9.4570 9.4570 9.5665 9.5665 9.6603 9.6603 9.7648 9.7648 9.8794 9.8794 9.8925 9.8925 10.1726 10.1726 10.2712 10.2712 11.4081 11.4081 11.4448 11.4448 12.0102 12.0102 12.0326 12.0413 k = 0.5000 0.5000 0.1379 ( 6628 PWs) bands (ev): 4.4441 4.4441 4.4650 4.4650 4.5949 4.5949 4.6325 4.6325 5.2540 5.2540 5.3750 5.3750 5.6890 5.6890 5.8430 5.8430 5.8966 5.8966 5.9642 5.9642 6.0007 6.0007 6.0581 6.0581 7.0718 7.0718 7.1705 7.1705 9.2468 9.2468 9.2481 9.2481 9.4257 9.4257 9.5656 9.5656 9.6737 9.6737 9.7997 9.7997 9.9024 9.9024 9.9045 9.9045 10.1750 10.1750 10.2580 10.2580 11.4176 11.4176 11.4519 11.4519 11.9286 11.9286 12.0309 12.0309 k = 0.5000 0.5000 0.1552 ( 6656 PWs) bands (ev): 4.4473 4.4473 4.4669 4.4669 4.5897 4.5897 4.6274 4.6274 5.2710 5.2710 5.3872 5.3872 5.6922 5.6922 5.8347 5.8347 5.8929 5.8929 5.9574 5.9574 5.9936 5.9936 6.0382 6.0382 7.1343 7.1343 7.2179 7.2179 9.2115 9.2115 9.2322 9.2322 9.3971 9.3971 9.5607 9.5607 9.6891 9.6891 9.8386 9.8386 9.9176 9.9176 9.9242 9.9242 10.1758 10.1758 10.2445 10.2445 11.4293 11.4293 11.4613 11.4613 11.8478 11.8478 11.9841 11.9841 k = 0.5000 0.5000 0.1724 ( 6656 PWs) bands (ev): 4.4508 4.4508 4.4689 4.4689 4.5842 4.5842 4.6219 4.6219 5.2896 5.2896 5.4006 5.4006 5.6955 5.6955 5.8260 5.8260 5.8887 5.8887 5.9500 5.9500 5.9866 5.9866 6.0197 6.0197 7.1997 7.1997 7.2696 7.2696 9.1736 9.1736 9.2123 9.2123 9.3723 9.3723 9.5522 9.5522 9.7060 9.7060 9.8807 9.8807 9.9321 9.9321 9.9448 9.9448 10.1730 10.1730 10.2327 10.2327 11.4435 11.4435 11.4730 11.4730 11.7692 11.7692 11.9404 11.9404 k = 0.5000 0.5000 0.1897 ( 6628 PWs) bands (ev): 4.4544 4.4544 4.4711 4.4711 4.5784 4.5784 4.6160 4.6160 5.3099 5.3099 5.4151 5.4151 5.6988 5.6988 5.8171 5.8171 5.8840 5.8840 5.9419 5.9419 5.9798 5.9798 6.0024 6.0024 7.2676 7.2676 7.3252 7.3252 9.1347 9.1347 9.1866 9.1866 9.3517 9.3517 9.5398 9.5398 9.7242 9.7242 9.9216 9.9216 9.9519 9.9519 9.9642 9.9642 10.1639 10.1639 10.2254 10.2254 11.4602 11.4602 11.4873 11.4873 11.6935 11.6935 11.9002 11.9002 k = 0.5000 0.5000 0.2069 ( 6652 PWs) bands (ev): 4.4582 4.4582 4.4733 4.4733 4.5725 4.5725 4.6098 4.6098 5.3316 5.3316 5.4305 5.4305 5.7020 5.7020 5.8084 5.8084 5.8787 5.8787 5.9333 5.9333 5.9733 5.9733 5.9865 5.9865 7.3376 7.3376 7.3845 7.3845 9.0949 9.0949 9.1556 9.1556 9.3349 9.3349 9.5237 9.5237 9.7435 9.7435 9.9480 9.9480 9.9825 9.9825 9.9895 9.9895 10.1481 10.1481 10.2230 10.2230 11.4797 11.4797 11.5041 11.5041 11.6214 11.6214 11.8637 11.8637 k = 0.5000 0.5000 0.2241 ( 6648 PWs) bands (ev): 4.4620 4.4620 4.4755 4.4755 4.5665 4.5665 4.6033 4.6033 5.3546 5.3546 5.4469 5.4469 5.7050 5.7050 5.8004 5.8004 5.8728 5.8728 5.9242 5.9242 5.9671 5.9671 5.9718 5.9718 7.4095 7.4095 7.4471 7.4471 9.0546 9.0546 9.1204 9.1204 9.3205 9.3205 9.5037 9.5037 9.7638 9.7638 9.9647 9.9647 9.9996 9.9996 10.0392 10.0392 10.1277 10.1277 10.2239 10.2239 11.5018 11.5018 11.5233 11.5233 11.5542 11.5542 11.8314 11.8314 k = 0.5000 0.5000 0.2414 ( 6656 PWs) bands (ev): 4.4658 4.4658 4.4777 4.4777 4.5605 4.5605 4.5966 4.5966 5.3787 5.3787 5.4640 5.4640 5.7076 5.7076 5.7932 5.7932 5.8663 5.8663 5.9150 5.9150 5.9582 5.9582 5.9612 5.9612 7.4830 7.4830 7.5127 7.5127 9.0141 9.0141 9.0823 9.0823 9.3072 9.3072 9.4796 9.4796 9.7850 9.7850 9.9794 9.9794 10.0156 10.0156 10.0921 10.0921 10.1051 10.1051 10.2261 10.2261 11.4922 11.4922 11.5264 11.5264 11.5455 11.5455 11.8035 11.8035 k = 0.5000 0.5000 0.2586 ( 6664 PWs) bands (ev): 4.4697 4.4697 4.4799 4.4799 4.5547 4.5547 4.5897 4.5897 5.4038 5.4038 5.4817 5.4817 5.7095 5.7095 5.7874 5.7874 5.8591 5.8591 5.9058 5.9058 5.9455 5.9455 5.9555 5.9555 7.5578 7.5578 7.5810 7.5810 8.9737 8.9737 9.0424 9.0424 9.2934 9.2934 9.4513 9.4513 9.8072 9.8072 9.9935 9.9935 10.0306 10.0306 10.0818 10.0818 10.1451 10.1451 10.2286 10.2286 11.4379 11.4379 11.5535 11.5535 11.5696 11.5696 11.7805 11.7805 k = 0.5000 0.5000 0.2759 ( 6656 PWs) bands (ev): 4.4735 4.4735 4.4821 4.4821 4.5490 4.5490 4.5827 4.5827 5.4297 5.4297 5.4998 5.4998 5.7106 5.7106 5.7832 5.7832 5.8512 5.8512 5.8970 5.8970 5.9337 5.9337 5.9499 5.9499 7.6337 7.6337 7.6516 7.6516 8.9338 8.9338 9.0017 9.0017 9.2780 9.2780 9.4189 9.4189 9.8301 9.8301 10.0073 10.0073 10.0445 10.0445 10.0591 10.0591 10.1960 10.1960 10.2308 10.2308 11.3926 11.3926 11.5830 11.5830 11.5959 11.5959 11.7624 11.7624 k = 0.5000 0.5000 0.2931 ( 6656 PWs) bands (ev): 4.4772 4.4772 4.4841 4.4841 4.5436 4.5436 4.5757 4.5757 5.4560 5.4560 5.5182 5.5182 5.7109 5.7109 5.7808 5.7808 5.8426 5.8426 5.8887 5.8887 5.9226 5.9226 5.9443 5.9443 7.7105 7.7105 7.7242 7.7242 8.8947 8.8947 8.9607 8.9607 9.2600 9.2600 9.3823 9.3823 9.8537 9.8537 10.0209 10.0209 10.0379 10.0379 10.0576 10.0576 10.2324 10.2324 10.2422 10.2422 11.3587 11.3587 11.6144 11.6144 11.6239 11.6239 11.7497 11.7497 k = 0.5000 0.5000 0.3103 ( 6652 PWs) bands (ev): 4.4808 4.4808 4.4861 4.4861 4.5386 4.5386 4.5687 4.5687 5.4827 5.4827 5.5367 5.5367 5.7104 5.7104 5.7801 5.7801 5.8332 5.8332 5.8811 5.8811 5.9122 5.9122 5.9385 5.9385 7.7879 7.7879 7.7984 7.7984 8.8570 8.8570 8.9203 8.9203 9.2384 9.2384 9.3416 9.3416 9.8779 9.8779 10.0197 10.0197 10.0341 10.0341 10.0695 10.0695 10.2330 10.2330 10.2812 10.2812 11.3385 11.3385 11.6476 11.6476 11.6532 11.6532 11.7425 11.7425 k = 0.5000 0.5000 0.3276 ( 6668 PWs) bands (ev): 4.4842 4.4842 4.4880 4.4880 4.5339 4.5339 4.5618 4.5618 5.5093 5.5093 5.5550 5.5550 5.7094 5.7094 5.7810 5.7810 5.8232 5.8232 5.8742 5.8742 5.9024 5.9024 5.9324 5.9324 7.8658 7.8658 7.8740 7.8740 8.8211 8.8211 8.8809 8.8809 9.2124 9.2124 9.2969 9.2969 9.9024 9.9024 10.0053 10.0053 10.0469 10.0469 10.0803 10.0803 10.2325 10.2325 10.3102 10.3102 11.3344 11.3344 11.6823 11.6823 11.6828 11.6828 11.7416 11.7416 k = 0.5000 0.5000 0.3448 ( 6676 PWs) bands (ev): 4.4875 4.4875 4.4898 4.4898 4.5297 4.5297 4.5550 4.5550 5.5357 5.5357 5.5731 5.5731 5.7081 5.7081 5.7832 5.7832 5.8127 5.8127 5.8681 5.8681 5.8931 5.8931 5.9260 5.9260 7.9439 7.9439 7.9505 7.9505 8.7874 8.7874 8.8431 8.8431 9.1814 9.1814 9.2485 9.2485 9.9272 9.9272 9.9954 9.9954 10.0592 10.0592 10.0902 10.0902 10.2307 10.2307 10.3275 10.3275 11.3478 11.3478 11.7103 11.7103 11.7181 11.7181 11.7491 11.7491 k = 0.5000 0.5000 0.3621 ( 6680 PWs) bands (ev): 4.4906 4.4906 4.4915 4.4915 4.5259 4.5259 4.5484 4.5484 5.5614 5.5614 5.5907 5.5907 5.7069 5.7069 5.7865 5.7865 5.8019 5.8019 5.8627 5.8627 5.8844 5.8844 5.9191 5.9191 8.0220 8.0220 8.0276 8.0276 8.7565 8.7565 8.8075 8.8075 9.1450 9.1450 9.1964 9.1964 9.9520 9.9520 9.9905 9.9905 10.0709 10.0709 10.0989 10.0989 10.2275 10.2275 10.3324 10.3324 11.3790 11.3790 11.7315 11.7315 11.7544 11.7544 11.7685 11.7685 k = 0.5000 0.5000 0.3793 ( 6672 PWs) bands (ev): 4.4932 4.4932 4.4935 4.4935 4.5226 4.5226 4.5420 4.5420 5.5862 5.5862 5.6076 5.6076 5.7059 5.7059 5.7906 5.7906 5.7910 5.7910 5.8580 5.8580 5.8763 5.8763 5.9116 5.9116 8.0997 8.0997 8.1047 8.1047 8.7287 8.7287 8.7745 8.7745 9.1033 9.1033 9.1412 9.1412 9.9767 9.9767 9.9910 9.9910 10.0819 10.0819 10.1064 10.1064 10.2227 10.2227 10.3259 10.3259 11.4264 11.4264 11.7489 11.7489 11.7908 11.7908 11.7970 11.7970 k = 0.5000 0.5000 0.3966 ( 6680 PWs) bands (ev): 4.4948 4.4948 4.4962 4.4962 4.5198 4.5198 4.5360 4.5360 5.6097 5.6097 5.6235 5.6235 5.7052 5.7052 5.7801 5.7801 5.7955 5.7955 5.8539 5.8539 5.8688 5.8688 5.9035 5.9035 8.1767 8.1767 8.1814 8.1814 8.7047 8.7047 8.7447 8.7447 9.0565 9.0565 9.0830 9.0830 9.9969 9.9969 10.0008 10.0008 10.0920 10.0920 10.1128 10.1128 10.2164 10.2164 10.3099 10.3099 11.4874 11.4874 11.7676 11.7676 11.8265 11.8265 11.8284 11.8284 k = 0.5000 0.5000 0.4138 ( 6688 PWs) bands (ev): 4.4965 4.4965 4.4987 4.4987 4.5173 4.5173 4.5303 4.5303 5.6316 5.6316 5.6384 5.6384 5.7046 5.7046 5.7692 5.7692 5.8012 5.8012 5.8503 5.8503 5.8621 5.8621 5.8947 5.8947 8.2524 8.2524 8.2569 8.2569 8.6851 8.6851 8.7188 8.7188 9.0050 9.0050 9.0224 9.0224 10.0078 10.0078 10.0243 10.0243 10.1013 10.1013 10.1177 10.1177 10.2085 10.2085 10.2869 10.2869 11.5588 11.5588 11.7897 11.7898 11.8598 11.8598 11.8606 11.8606 k = 0.5000 0.5000 0.4310 ( 6704 PWs) bands (ev): 4.4984 4.4984 4.5009 4.5009 4.5152 4.5152 4.5251 4.5251 5.6514 5.6514 5.6520 5.6520 5.7040 5.7040 5.7585 5.7585 5.8078 5.8078 5.8474 5.8474 5.8562 5.8562 5.8853 5.8853 8.3258 8.3258 8.3300 8.3300 8.6708 8.6708 8.6977 8.6977 8.9496 8.9496 8.9599 8.9599 10.0234 10.0234 10.0468 10.0468 10.1096 10.1096 10.1213 10.1213 10.1991 10.1991 10.2591 10.2591 11.6371 11.6371 11.8157 11.8157 11.8896 11.8896 11.8919 11.8919 k = 0.5000 0.5000 0.4483 ( 6716 PWs) bands (ev): 4.5004 4.5004 4.5030 4.5030 4.5133 4.5133 4.5202 4.5202 5.6641 5.6641 5.6689 5.6689 5.7033 5.7033 5.7479 5.7479 5.8153 5.8153 5.8452 5.8452 5.8513 5.8513 5.8752 5.8752 8.3950 8.3950 8.3987 8.3987 8.6633 8.6633 8.6829 8.6829 8.8914 8.8914 8.8963 8.8963 10.0432 10.0432 10.0679 10.0679 10.1167 10.1167 10.1232 10.1232 10.1884 10.1884 10.2288 10.2288 11.7191 11.7191 11.8454 11.8454 11.9161 11.9161 11.9189 11.9189 k = 0.5000 0.5000 0.4655 ( 6716 PWs) bands (ev): 4.5027 4.5027 4.5049 4.5049 4.5116 4.5116 4.5158 4.5158 5.6745 5.6745 5.6833 5.6833 5.7028 5.7028 5.7372 5.7372 5.8238 5.8238 5.8437 5.8437 5.8475 5.8475 5.8648 5.8648 8.4561 8.4561 8.4585 8.4585 8.6657 8.6657 8.6775 8.6775 8.8317 8.8317 8.8330 8.8330 10.0662 10.0662 10.0870 10.0870 10.1224 10.1224 10.1232 10.1232 10.1769 10.1769 10.1984 10.1984 11.8018 11.8018 11.8787 11.8787 11.9378 11.9378 11.9396 11.9396 k = 0.5000 0.5000 0.4828 ( 6704 PWs) bands (ev): 4.5053 4.5053 4.5067 4.5067 4.5100 4.5100 4.5119 4.5119 5.6828 5.6828 5.6908 5.6908 5.7061 5.7061 5.7265 5.7265 5.8333 5.8333 5.8431 5.8431 5.8449 5.8449 5.8541 5.8541 8.5003 8.5003 8.5010 8.5010 8.6837 8.6837 8.6881 8.6881 8.7727 8.7727 8.7733 8.7733 10.0912 10.0912 10.1029 10.1029 10.1206 10.1206 10.1245 10.1245 10.1662 10.1662 10.1720 10.1720 11.8817 11.8817 11.9156 11.9156 11.9517 11.9517 11.9529 11.9529 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 4.5084 5.6889 5.6889 5.6889 5.6889 5.7157 5.7157 5.7157 5.7157 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 5.8435 8.5165 8.5165 8.5165 8.5165 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 8.7213 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1143 10.1607 10.1607 10.1607 10.1607 11.9448 11.9448 11.9448 11.9448 11.9636 11.9636 11.9636 11.9636 Writing output data file Zr3Au.save init_run : 0.25s CPU 0.38s WALL ( 1 calls) electrons : 333.46s CPU 337.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 333.46s CPU 337.47s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.06s CPU 0.11s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 225 calls) cegterg : 308.53s CPU 311.93s WALL ( 730 calls) Called by sum_band: Called by *egterg: h_psi : 171.07s CPU 173.13s WALL ( 13329 calls) s_psi : 8.42s CPU 8.40s WALL ( 13329 calls) g_psi : 0.46s CPU 0.60s WALL ( 12374 calls) cdiaghg : 106.56s CPU 107.79s WALL ( 12599 calls) cegterg:over : 14.69s CPU 14.83s WALL ( 12374 calls) cegterg:upda : 15.86s CPU 15.89s WALL ( 12374 calls) cegterg:last : 6.30s CPU 6.44s WALL ( 1736 calls) cdiaghg:chol : 6.00s CPU 6.21s WALL ( 12599 calls) cdiaghg:inve : 4.38s CPU 4.23s WALL ( 12599 calls) cdiaghg:para : 6.73s CPU 6.77s WALL ( 25198 calls) Called by h_psi: h_psi:vloc : 146.31s CPU 147.97s WALL ( 13329 calls) h_psi:vnl : 24.09s CPU 24.50s WALL ( 13329 calls) add_vuspsi : 11.56s CPU 11.89s WALL ( 13329 calls) General routines calbec : 12.49s CPU 12.58s WALL ( 13329 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 134.74s CPU 136.33s WALL ( 1253368 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.22s WALL ( 450 calls) Parallel routines fft_scatter : 47.75s CPU 48.02s WALL ( 1253391 calls) PWSCF : 5m49.30s CPU 6m 0.01s WALL This run was terminated on: 13:44: 1 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=