Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:10:23 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: ./CO2.save/ Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 82 47 13 3339 1447 225 Max 84 48 14 3342 1469 230 Sum 2957 1693 489 120281 52515 8217 bravais-lattice index = 14 lattice parameter (alat) = 10.6392 a.u. unit-cell volume = 1204.2640 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 64.00 number of Kohn-Sham states= 76 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.639157 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 48 Sym. Ops., with inversion, found (36 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) f =( -0.5000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) f =( -0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) f =( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 219 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 2) = ( 0.0000000 0.0178571 -0.0000000), wk = 0.0045662 k( 3) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0045662 k( 4) = ( 0.0000000 0.0535714 -0.0000000), wk = 0.0045662 k( 5) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0045662 k( 6) = ( 0.0000000 0.0892857 -0.0000000), wk = 0.0045662 k( 7) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0045662 k( 8) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0045662 k( 9) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0045662 k( 10) = ( 0.0000000 0.1607143 -0.0000000), wk = 0.0045662 k( 11) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0045662 k( 12) = ( 0.0000000 0.1964286 -0.0000000), wk = 0.0045662 k( 13) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0045662 k( 14) = ( 0.0000000 0.2321429 -0.0000000), wk = 0.0045662 k( 15) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0045662 k( 16) = ( 0.0000000 0.2678571 -0.0000000), wk = 0.0045662 k( 17) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0045662 k( 18) = ( 0.0000000 0.3035714 -0.0000000), wk = 0.0045662 k( 19) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0045662 k( 20) = ( 0.0000000 0.3392857 -0.0000000), wk = 0.0045662 k( 21) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0045662 k( 22) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0045662 k( 23) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0045662 k( 24) = ( 0.0000000 0.4107143 -0.0000000), wk = 0.0045662 k( 25) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0045662 k( 26) = ( 0.0000000 0.4464286 -0.0000000), wk = 0.0045662 k( 27) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0045662 k( 28) = ( 0.0000000 0.4821429 -0.0000000), wk = 0.0045662 k( 29) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 30) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 31) = ( 0.0178571 0.5000000 -0.0000000), wk = 0.0045662 k( 32) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0045662 k( 33) = ( 0.0535714 0.5000000 -0.0000000), wk = 0.0045662 k( 34) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0045662 k( 35) = ( 0.0892857 0.5000000 -0.0000000), wk = 0.0045662 k( 36) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0045662 k( 37) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0045662 k( 38) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0045662 k( 39) = ( 0.1607143 0.5000000 -0.0000000), wk = 0.0045662 k( 40) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0045662 k( 41) = ( 0.1964286 0.5000000 -0.0000000), wk = 0.0045662 k( 42) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0045662 k( 43) = ( 0.2321429 0.5000000 -0.0000000), wk = 0.0045662 k( 44) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0045662 k( 45) = ( 0.2678571 0.5000000 -0.0000000), wk = 0.0045662 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0045662 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0045662 k( 48) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0045662 k( 49) = ( 0.3392857 0.5000000 -0.0000000), wk = 0.0045662 k( 50) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0045662 k( 51) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0045662 k( 52) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0045662 k( 53) = ( 0.4107143 0.5000000 -0.0000000), wk = 0.0045662 k( 54) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0045662 k( 55) = ( 0.4464286 0.5000000 -0.0000000), wk = 0.0045662 k( 56) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0045662 k( 57) = ( 0.4821429 0.5000000 -0.0000000), wk = 0.0045662 k( 58) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 59) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 60) = ( 0.4875000 0.4875000 -0.0000000), wk = 0.0045662 k( 61) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0045662 k( 62) = ( 0.4625000 0.4625000 -0.0000000), wk = 0.0045662 k( 63) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0045662 k( 64) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0045662 k( 65) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0045662 k( 66) = ( 0.4125000 0.4125000 -0.0000000), wk = 0.0045662 k( 67) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0045662 k( 68) = ( 0.3875000 0.3875000 -0.0000000), wk = 0.0045662 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045662 k( 70) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045662 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045662 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045662 k( 73) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0045662 k( 74) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0045662 k( 75) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0045662 k( 76) = ( 0.2875000 0.2875000 -0.0000000), wk = 0.0045662 k( 77) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0045662 k( 78) = ( 0.2625000 0.2625000 -0.0000000), wk = 0.0045662 k( 79) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0045662 k( 80) = ( 0.2375000 0.2375000 -0.0000000), wk = 0.0045662 k( 81) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0045662 k( 82) = ( 0.2125000 0.2125000 -0.0000000), wk = 0.0045662 k( 83) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0045662 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045662 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045662 k( 86) = ( 0.1625000 0.1625000 -0.0000000), wk = 0.0045662 k( 87) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0045662 k( 88) = ( 0.1375000 0.1375000 -0.0000000), wk = 0.0045662 k( 89) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0045662 k( 90) = ( 0.1125000 0.1125000 -0.0000000), wk = 0.0045662 k( 91) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0045662 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045662 k( 93) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0045662 k( 94) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0045662 k( 95) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0045662 k( 96) = ( 0.0375000 0.0375000 -0.0000000), wk = 0.0045662 k( 97) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0045662 k( 98) = ( 0.0125000 0.0125000 -0.0000000), wk = 0.0045662 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 101) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045662 k( 102) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045662 k( 103) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045662 k( 104) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045662 k( 105) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045662 k( 106) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045662 k( 107) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045662 k( 108) = ( 0.0816327 0.0816326 0.0816326), wk = 0.0045662 k( 109) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045662 k( 110) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045662 k( 111) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045662 k( 112) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045662 k( 113) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045662 k( 114) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045662 k( 115) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045662 k( 116) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045662 k( 117) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045662 k( 118) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045662 k( 119) = ( 0.1938776 0.1938775 0.1938775), wk = 0.0045662 k( 120) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045662 k( 121) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045662 k( 122) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045662 k( 123) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045662 k( 124) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045662 k( 125) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045662 k( 126) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045662 k( 127) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045662 k( 128) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045662 k( 129) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045662 k( 130) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045662 k( 131) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045662 k( 132) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045662 k( 133) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045662 k( 134) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045662 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045662 k( 136) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045662 k( 137) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045662 k( 138) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045662 k( 139) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045662 k( 140) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045662 k( 141) = ( 0.4183674 0.4183673 0.4183673), wk = 0.0045662 k( 142) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045662 k( 143) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045662 k( 144) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045662 k( 145) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045662 k( 146) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045662 k( 147) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045662 k( 148) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045662 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 151) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045662 k( 152) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045662 k( 153) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045662 k( 154) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045662 k( 155) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045662 k( 156) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045662 k( 157) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045662 k( 158) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045662 k( 159) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045662 k( 160) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045662 k( 161) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045662 k( 162) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045662 k( 163) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045662 k( 164) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045662 k( 165) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045662 k( 166) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045662 k( 167) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045662 k( 168) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045662 k( 169) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045662 k( 170) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045662 k( 171) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045662 k( 172) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045662 k( 173) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045662 k( 174) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045662 k( 175) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045662 k( 176) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045662 k( 177) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045662 k( 178) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045662 k( 179) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045662 k( 180) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045662 k( 181) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045662 k( 182) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045662 k( 183) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045662 k( 184) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045662 k( 185) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045662 k( 186) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045662 k( 187) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045662 k( 188) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045662 k( 189) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045662 k( 190) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0045662 k( 191) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0045662 k( 192) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045662 k( 193) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045662 k( 194) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045662 k( 195) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045662 k( 196) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045662 k( 197) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045662 k( 198) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045662 k( 199) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045662 k( 200) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045662 k( 201) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045662 k( 202) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045662 k( 203) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045662 k( 204) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045662 k( 205) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045662 k( 206) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045662 k( 207) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045662 k( 208) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045662 k( 209) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045662 k( 210) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045662 k( 211) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045662 k( 212) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045662 k( 213) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045662 k( 214) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045662 k( 215) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045662 k( 216) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045662 k( 217) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045662 k( 218) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045662 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 2) = ( 0.0000000 0.0178571 0.0000000), wk = 0.0045662 k( 3) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0045662 k( 4) = ( 0.0000000 0.0535714 0.0000000), wk = 0.0045662 k( 5) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0045662 k( 6) = ( 0.0000000 0.0892857 0.0000000), wk = 0.0045662 k( 7) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0045662 k( 8) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0045662 k( 9) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0045662 k( 10) = ( 0.0000000 0.1607143 0.0000000), wk = 0.0045662 k( 11) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0045662 k( 12) = ( 0.0000000 0.1964286 0.0000000), wk = 0.0045662 k( 13) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0045662 k( 14) = ( 0.0000000 0.2321429 0.0000000), wk = 0.0045662 k( 15) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0045662 k( 16) = ( 0.0000000 0.2678571 0.0000000), wk = 0.0045662 k( 17) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0045662 k( 18) = ( 0.0000000 0.3035714 0.0000000), wk = 0.0045662 k( 19) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0045662 k( 20) = ( 0.0000000 0.3392857 0.0000000), wk = 0.0045662 k( 21) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0045662 k( 22) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0045662 k( 23) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0045662 k( 24) = ( 0.0000000 0.4107143 0.0000000), wk = 0.0045662 k( 25) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0045662 k( 26) = ( 0.0000000 0.4464286 0.0000000), wk = 0.0045662 k( 27) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0045662 k( 28) = ( 0.0000000 0.4821429 0.0000000), wk = 0.0045662 k( 29) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 30) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 31) = ( 0.0178571 0.5000000 0.0000000), wk = 0.0045662 k( 32) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0045662 k( 33) = ( 0.0535714 0.5000000 0.0000000), wk = 0.0045662 k( 34) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0045662 k( 35) = ( 0.0892857 0.5000000 0.0000000), wk = 0.0045662 k( 36) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0045662 k( 37) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0045662 k( 38) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0045662 k( 39) = ( 0.1607143 0.5000000 0.0000000), wk = 0.0045662 k( 40) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0045662 k( 41) = ( 0.1964286 0.5000000 0.0000000), wk = 0.0045662 k( 42) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0045662 k( 43) = ( 0.2321429 0.5000000 0.0000000), wk = 0.0045662 k( 44) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0045662 k( 45) = ( 0.2678571 0.5000000 0.0000000), wk = 0.0045662 k( 46) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0045662 k( 47) = ( 0.3035714 0.5000000 -0.0000000), wk = 0.0045662 k( 48) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0045662 k( 49) = ( 0.3392857 0.5000000 0.0000000), wk = 0.0045662 k( 50) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0045662 k( 51) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0045662 k( 52) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0045662 k( 53) = ( 0.4107143 0.5000000 0.0000000), wk = 0.0045662 k( 54) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0045662 k( 55) = ( 0.4464286 0.5000000 0.0000000), wk = 0.0045662 k( 56) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0045662 k( 57) = ( 0.4821429 0.5000000 0.0000000), wk = 0.0045662 k( 58) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 59) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 60) = ( 0.4875000 0.4875000 0.0000000), wk = 0.0045662 k( 61) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0045662 k( 62) = ( 0.4625000 0.4625000 0.0000000), wk = 0.0045662 k( 63) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0045662 k( 64) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0045662 k( 65) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0045662 k( 66) = ( 0.4125000 0.4125000 0.0000000), wk = 0.0045662 k( 67) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0045662 k( 68) = ( 0.3875000 0.3875000 0.0000000), wk = 0.0045662 k( 69) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0045662 k( 70) = ( 0.3625000 0.3625000 -0.0000000), wk = 0.0045662 k( 71) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0045662 k( 72) = ( 0.3375000 0.3375000 -0.0000000), wk = 0.0045662 k( 73) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0045662 k( 74) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0045662 k( 75) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0045662 k( 76) = ( 0.2875000 0.2875000 0.0000000), wk = 0.0045662 k( 77) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0045662 k( 78) = ( 0.2625000 0.2625000 0.0000000), wk = 0.0045662 k( 79) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0045662 k( 80) = ( 0.2375000 0.2375000 0.0000000), wk = 0.0045662 k( 81) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0045662 k( 82) = ( 0.2125000 0.2125000 0.0000000), wk = 0.0045662 k( 83) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0045662 k( 84) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0045662 k( 85) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0045662 k( 86) = ( 0.1625000 0.1625000 0.0000000), wk = 0.0045662 k( 87) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0045662 k( 88) = ( 0.1375000 0.1375000 0.0000000), wk = 0.0045662 k( 89) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0045662 k( 90) = ( 0.1125000 0.1125000 0.0000000), wk = 0.0045662 k( 91) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0045662 k( 92) = ( 0.0875000 0.0875000 -0.0000000), wk = 0.0045662 k( 93) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0045662 k( 94) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0045662 k( 95) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0045662 k( 96) = ( 0.0375000 0.0375000 0.0000000), wk = 0.0045662 k( 97) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0045662 k( 98) = ( 0.0125000 0.0125000 0.0000000), wk = 0.0045662 k( 99) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 100) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0045662 k( 101) = ( 0.0102041 0.0102041 0.0102041), wk = 0.0045662 k( 102) = ( 0.0204082 0.0204082 0.0204082), wk = 0.0045662 k( 103) = ( 0.0306122 0.0306122 0.0306122), wk = 0.0045662 k( 104) = ( 0.0408163 0.0408163 0.0408163), wk = 0.0045662 k( 105) = ( 0.0510204 0.0510204 0.0510204), wk = 0.0045662 k( 106) = ( 0.0612245 0.0612245 0.0612245), wk = 0.0045662 k( 107) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0045662 k( 108) = ( 0.0816327 0.0816327 0.0816327), wk = 0.0045662 k( 109) = ( 0.0918367 0.0918367 0.0918367), wk = 0.0045662 k( 110) = ( 0.1020408 0.1020408 0.1020408), wk = 0.0045662 k( 111) = ( 0.1122449 0.1122449 0.1122449), wk = 0.0045662 k( 112) = ( 0.1224490 0.1224490 0.1224490), wk = 0.0045662 k( 113) = ( 0.1326531 0.1326531 0.1326531), wk = 0.0045662 k( 114) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0045662 k( 115) = ( 0.1530612 0.1530612 0.1530612), wk = 0.0045662 k( 116) = ( 0.1632653 0.1632653 0.1632653), wk = 0.0045662 k( 117) = ( 0.1734694 0.1734694 0.1734694), wk = 0.0045662 k( 118) = ( 0.1836735 0.1836735 0.1836735), wk = 0.0045662 k( 119) = ( 0.1938776 0.1938776 0.1938776), wk = 0.0045662 k( 120) = ( 0.2040816 0.2040816 0.2040816), wk = 0.0045662 k( 121) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0045662 k( 122) = ( 0.2244898 0.2244898 0.2244898), wk = 0.0045662 k( 123) = ( 0.2346939 0.2346939 0.2346939), wk = 0.0045662 k( 124) = ( 0.2448980 0.2448980 0.2448980), wk = 0.0045662 k( 125) = ( 0.2551020 0.2551020 0.2551020), wk = 0.0045662 k( 126) = ( 0.2653061 0.2653061 0.2653061), wk = 0.0045662 k( 127) = ( 0.2755102 0.2755102 0.2755102), wk = 0.0045662 k( 128) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0045662 k( 129) = ( 0.2959184 0.2959184 0.2959184), wk = 0.0045662 k( 130) = ( 0.3061224 0.3061224 0.3061224), wk = 0.0045662 k( 131) = ( 0.3163265 0.3163265 0.3163265), wk = 0.0045662 k( 132) = ( 0.3265306 0.3265306 0.3265306), wk = 0.0045662 k( 133) = ( 0.3367347 0.3367347 0.3367347), wk = 0.0045662 k( 134) = ( 0.3469388 0.3469388 0.3469388), wk = 0.0045662 k( 135) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0045662 k( 136) = ( 0.3673469 0.3673469 0.3673469), wk = 0.0045662 k( 137) = ( 0.3775510 0.3775510 0.3775510), wk = 0.0045662 k( 138) = ( 0.3877551 0.3877551 0.3877551), wk = 0.0045662 k( 139) = ( 0.3979592 0.3979592 0.3979592), wk = 0.0045662 k( 140) = ( 0.4081633 0.4081633 0.4081633), wk = 0.0045662 k( 141) = ( 0.4183674 0.4183674 0.4183674), wk = 0.0045662 k( 142) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0045662 k( 143) = ( 0.4387755 0.4387755 0.4387755), wk = 0.0045662 k( 144) = ( 0.4489796 0.4489796 0.4489796), wk = 0.0045662 k( 145) = ( 0.4591837 0.4591837 0.4591837), wk = 0.0045662 k( 146) = ( 0.4693878 0.4693878 0.4693878), wk = 0.0045662 k( 147) = ( 0.4795918 0.4795918 0.4795918), wk = 0.0045662 k( 148) = ( 0.4897959 0.4897959 0.4897959), wk = 0.0045662 k( 149) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 150) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 k( 151) = ( 0.4875000 0.5000000 0.4875000), wk = 0.0045662 k( 152) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0045662 k( 153) = ( 0.4625000 0.5000000 0.4625000), wk = 0.0045662 k( 154) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0045662 k( 155) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0045662 k( 156) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0045662 k( 157) = ( 0.4125000 0.5000000 0.4125000), wk = 0.0045662 k( 158) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0045662 k( 159) = ( 0.3875000 0.5000000 0.3875000), wk = 0.0045662 k( 160) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0045662 k( 161) = ( 0.3625000 0.5000000 0.3625000), wk = 0.0045662 k( 162) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0045662 k( 163) = ( 0.3375000 0.5000000 0.3375000), wk = 0.0045662 k( 164) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0045662 k( 165) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0045662 k( 166) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0045662 k( 167) = ( 0.2875000 0.5000000 0.2875000), wk = 0.0045662 k( 168) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0045662 k( 169) = ( 0.2625000 0.5000000 0.2625000), wk = 0.0045662 k( 170) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0045662 k( 171) = ( 0.2375000 0.5000000 0.2375000), wk = 0.0045662 k( 172) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0045662 k( 173) = ( 0.2125000 0.5000000 0.2125000), wk = 0.0045662 k( 174) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0045662 k( 175) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0045662 k( 176) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0045662 k( 177) = ( 0.1625000 0.5000000 0.1625000), wk = 0.0045662 k( 178) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0045662 k( 179) = ( 0.1375000 0.5000000 0.1375000), wk = 0.0045662 k( 180) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0045662 k( 181) = ( 0.1125000 0.5000000 0.1125000), wk = 0.0045662 k( 182) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0045662 k( 183) = ( 0.0875000 0.5000000 0.0875000), wk = 0.0045662 k( 184) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0045662 k( 185) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0045662 k( 186) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0045662 k( 187) = ( 0.0375000 0.5000000 0.0375000), wk = 0.0045662 k( 188) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0045662 k( 189) = ( 0.0125000 0.5000000 0.0125000), wk = 0.0045662 k( 190) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0045662 k( 191) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0045662 k( 192) = ( 0.5000000 0.5000000 0.0178571), wk = 0.0045662 k( 193) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0045662 k( 194) = ( 0.5000000 0.5000000 0.0535714), wk = 0.0045662 k( 195) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0045662 k( 196) = ( 0.5000000 0.5000000 0.0892857), wk = 0.0045662 k( 197) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0045662 k( 198) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0045662 k( 199) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0045662 k( 200) = ( 0.5000000 0.5000000 0.1607143), wk = 0.0045662 k( 201) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0045662 k( 202) = ( 0.5000000 0.5000000 0.1964286), wk = 0.0045662 k( 203) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0045662 k( 204) = ( 0.5000000 0.5000000 0.2321429), wk = 0.0045662 k( 205) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0045662 k( 206) = ( 0.5000000 0.5000000 0.2678571), wk = 0.0045662 k( 207) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0045662 k( 208) = ( 0.5000000 0.5000000 0.3035714), wk = 0.0045662 k( 209) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0045662 k( 210) = ( 0.5000000 0.5000000 0.3392857), wk = 0.0045662 k( 211) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0045662 k( 212) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0045662 k( 213) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0045662 k( 214) = ( 0.5000000 0.5000000 0.4107143), wk = 0.0045662 k( 215) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0045662 k( 216) = ( 0.5000000 0.5000000 0.4464286), wk = 0.0045662 k( 217) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0045662 k( 218) = ( 0.5000000 0.5000000 0.4821429), wk = 0.0045662 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0045662 Dense grid: 120281 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 52515 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.45 Mb ( 388, 76) NL pseudopotentials 0.50 Mb ( 194, 168) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3342) G-vector shells 0.01 Mb ( 662) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.80 Mb ( 388, 304) Each subspace H/S matrix 0.09 Mb ( 76, 76) Each matrix 0.39 Mb ( 168, 2, 76) Check: negative/imaginary core charge= -0.000008 0.000000 The potential is recalculated from file : ./CO2.save/charge-density.dat Starting wfc are 96 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.8 secs Computing kpt #: 3 total cpu time spent up to now is 4.7 secs Computing kpt #: 4 total cpu time spent up to now is 5.6 secs Computing kpt #: 5 total cpu time spent up to now is 6.5 secs Computing kpt #: 6 total cpu time spent up to now is 7.4 secs Computing kpt #: 7 total cpu time spent up to now is 8.3 secs Computing kpt #: 8 total cpu time spent up to now is 9.2 secs Computing kpt #: 9 total cpu time spent up to now is 10.1 secs Computing kpt #: 10 total cpu time spent up to now is 11.0 secs Computing kpt #: 11 total cpu time spent up to now is 11.9 secs Computing kpt #: 12 total cpu time spent up to now is 12.9 secs Computing kpt #: 13 total cpu time spent up to now is 13.7 secs Computing kpt #: 14 total cpu time spent up to now is 14.6 secs Computing kpt #: 15 total cpu time spent up to now is 15.6 secs Computing kpt #: 16 total cpu time spent up to now is 16.5 secs Computing kpt #: 17 total cpu time spent up to now is 17.6 secs Computing kpt #: 18 total cpu time spent up to now is 18.9 secs Computing kpt #: 19 total cpu time spent up to now is 20.4 secs Computing kpt #: 20 total cpu time spent up to now is 21.9 secs Computing kpt #: 21 total cpu time spent up to now is 23.5 secs Computing kpt #: 22 total cpu time spent up to now is 25.2 secs Computing kpt #: 23 total cpu time spent up to now is 26.8 secs Computing kpt #: 24 total cpu time spent up to now is 28.4 secs Computing kpt #: 25 total cpu time spent up to now is 30.1 secs Computing kpt #: 26 total cpu time spent up to now is 32.5 secs Computing kpt #: 27 total cpu time spent up to now is 35.2 secs Computing kpt #: 28 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 37.9 secs Computing kpt #: 29 total cpu time spent up to now is 39.2 secs Computing kpt #: 30 total cpu time spent up to now is 40.7 secs Computing kpt #: 31 total cpu time spent up to now is 42.2 secs Computing kpt #: 32 total cpu time spent up to now is 43.7 secs Computing kpt #: 33 total cpu time spent up to now is 45.1 secs Computing kpt #: 34 total cpu time spent up to now is 46.6 secs Computing kpt #: 35 total cpu time spent up to now is 48.1 secs Computing kpt #: 36 total cpu time spent up to now is 49.5 secs Computing kpt #: 37 total cpu time spent up to now is 51.1 secs Computing kpt #: 38 total cpu time spent up to now is 52.4 secs Computing kpt #: 39 total cpu time spent up to now is 53.5 secs Computing kpt #: 40 total cpu time spent up to now is 55.0 secs Computing kpt #: 41 total cpu time spent up to now is 56.1 secs Computing kpt #: 42 total cpu time spent up to now is 57.3 secs Computing kpt #: 43 total cpu time spent up to now is 58.6 secs Computing kpt #: 44 total cpu time spent up to now is 59.7 secs Computing kpt #: 45 total cpu time spent up to now is 60.8 secs Computing kpt #: 46 total cpu time spent up to now is 62.0 secs Computing kpt #: 47 total cpu time spent up to now is 63.1 secs Computing kpt #: 48 total cpu time spent up to now is 64.2 secs Computing kpt #: 49 total cpu time spent up to now is 65.3 secs Computing kpt #: 50 total cpu time spent up to now is 66.4 secs Computing kpt #: 51 total cpu time spent up to now is 67.6 secs Computing kpt #: 52 total cpu time spent up to now is 68.7 secs Computing kpt #: 53 total cpu time spent up to now is 69.8 secs Computing kpt #: 54 total cpu time spent up to now is 70.9 secs Computing kpt #: 55 total cpu time spent up to now is 72.2 secs Computing kpt #: 56 total cpu time spent up to now is 73.3 secs Computing kpt #: 57 total cpu time spent up to now is 74.4 secs Computing kpt #: 58 total cpu time spent up to now is 75.5 secs Computing kpt #: 59 total cpu time spent up to now is 76.6 secs Computing kpt #: 60 total cpu time spent up to now is 77.8 secs Computing kpt #: 61 total cpu time spent up to now is 78.9 secs Computing kpt #: 62 total cpu time spent up to now is 80.2 secs Computing kpt #: 63 total cpu time spent up to now is 81.5 secs Computing kpt #: 64 total cpu time spent up to now is 82.9 secs Computing kpt #: 65 total cpu time spent up to now is 84.0 secs Computing kpt #: 66 total cpu time spent up to now is 85.3 secs Computing kpt #: 67 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 88.0 secs Computing kpt #: 68 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 90.7 secs Computing kpt #: 69 total cpu time spent up to now is 92.2 secs Computing kpt #: 70 total cpu time spent up to now is 93.7 secs Computing kpt #: 71 total cpu time spent up to now is 95.1 secs Computing kpt #: 72 total cpu time spent up to now is 96.4 secs Computing kpt #: 73 total cpu time spent up to now is 97.8 secs Computing kpt #: 74 total cpu time spent up to now is 99.1 secs Computing kpt #: 75 total cpu time spent up to now is 100.4 secs Computing kpt #: 76 total cpu time spent up to now is 101.7 secs Computing kpt #: 77 total cpu time spent up to now is 103.1 secs Computing kpt #: 78 total cpu time spent up to now is 104.4 secs Computing kpt #: 79 total cpu time spent up to now is 105.8 secs Computing kpt #: 80 total cpu time spent up to now is 107.1 secs Computing kpt #: 81 total cpu time spent up to now is 108.3 secs Computing kpt #: 82 total cpu time spent up to now is 109.5 secs Computing kpt #: 83 total cpu time spent up to now is 110.8 secs Computing kpt #: 84 total cpu time spent up to now is 112.0 secs Computing kpt #: 85 total cpu time spent up to now is 113.0 secs Computing kpt #: 86 total cpu time spent up to now is 114.0 secs Computing kpt #: 87 total cpu time spent up to now is 115.0 secs Computing kpt #: 88 total cpu time spent up to now is 115.9 secs Computing kpt #: 89 total cpu time spent up to now is 116.8 secs Computing kpt #: 90 total cpu time spent up to now is 117.7 secs Computing kpt #: 91 total cpu time spent up to now is 118.5 secs Computing kpt #: 92 total cpu time spent up to now is 119.5 secs Computing kpt #: 93 total cpu time spent up to now is 120.4 secs Computing kpt #: 94 total cpu time spent up to now is 121.3 secs Computing kpt #: 95 total cpu time spent up to now is 122.2 secs Computing kpt #: 96 total cpu time spent up to now is 123.1 secs Computing kpt #: 97 total cpu time spent up to now is 123.9 secs Computing kpt #: 98 total cpu time spent up to now is 124.8 secs Computing kpt #: 99 total cpu time spent up to now is 125.6 secs Computing kpt #: 100 total cpu time spent up to now is 126.5 secs Computing kpt #: 101 total cpu time spent up to now is 127.3 secs Computing kpt #: 102 total cpu time spent up to now is 128.2 secs Computing kpt #: 103 total cpu time spent up to now is 129.1 secs Computing kpt #: 104 total cpu time spent up to now is 130.0 secs Computing kpt #: 105 total cpu time spent up to now is 130.9 secs Computing kpt #: 106 total cpu time spent up to now is 131.8 secs Computing kpt #: 107 total cpu time spent up to now is 132.6 secs Computing kpt #: 108 total cpu time spent up to now is 133.5 secs Computing kpt #: 109 total cpu time spent up to now is 134.4 secs Computing kpt #: 110 total cpu time spent up to now is 135.2 secs Computing kpt #: 111 total cpu time spent up to now is 136.2 secs Computing kpt #: 112 total cpu time spent up to now is 137.3 secs Computing kpt #: 113 total cpu time spent up to now is 138.3 secs Computing kpt #: 114 total cpu time spent up to now is 139.3 secs Computing kpt #: 115 total cpu time spent up to now is 140.4 secs Computing kpt #: 116 total cpu time spent up to now is 141.5 secs Computing kpt #: 117 total cpu time spent up to now is 142.6 secs Computing kpt #: 118 total cpu time spent up to now is 143.8 secs Computing kpt #: 119 total cpu time spent up to now is 145.1 secs Computing kpt #: 120 total cpu time spent up to now is 146.5 secs Computing kpt #: 121 total cpu time spent up to now is 148.0 secs Computing kpt #: 122 total cpu time spent up to now is 149.5 secs Computing kpt #: 123 total cpu time spent up to now is 150.9 secs Computing kpt #: 124 total cpu time spent up to now is 152.4 secs Computing kpt #: 125 total cpu time spent up to now is 153.9 secs Computing kpt #: 126 total cpu time spent up to now is 155.4 secs Computing kpt #: 127 total cpu time spent up to now is 157.0 secs Computing kpt #: 128 total cpu time spent up to now is 158.5 secs Computing kpt #: 129 total cpu time spent up to now is 160.0 secs Computing kpt #: 130 total cpu time spent up to now is 161.5 secs Computing kpt #: 131 total cpu time spent up to now is 163.0 secs Computing kpt #: 132 total cpu time spent up to now is 164.6 secs Computing kpt #: 133 total cpu time spent up to now is 166.1 secs Computing kpt #: 134 total cpu time spent up to now is 167.3 secs Computing kpt #: 135 total cpu time spent up to now is 168.6 secs Computing kpt #: 136 total cpu time spent up to now is 169.7 secs Computing kpt #: 137 total cpu time spent up to now is 170.8 secs Computing kpt #: 138 total cpu time spent up to now is 171.9 secs Computing kpt #: 139 total cpu time spent up to now is 172.9 secs Computing kpt #: 140 total cpu time spent up to now is 174.0 secs Computing kpt #: 141 total cpu time spent up to now is 174.8 secs Computing kpt #: 142 total cpu time spent up to now is 175.7 secs Computing kpt #: 143 total cpu time spent up to now is 176.6 secs Computing kpt #: 144 total cpu time spent up to now is 177.5 secs Computing kpt #: 145 total cpu time spent up to now is 178.6 secs Computing kpt #: 146 total cpu time spent up to now is 179.5 secs Computing kpt #: 147 total cpu time spent up to now is 180.4 secs Computing kpt #: 148 total cpu time spent up to now is 181.3 secs Computing kpt #: 149 total cpu time spent up to now is 182.1 secs Computing kpt #: 150 total cpu time spent up to now is 183.0 secs Computing kpt #: 151 total cpu time spent up to now is 183.9 secs Computing kpt #: 152 total cpu time spent up to now is 184.8 secs Computing kpt #: 153 total cpu time spent up to now is 185.7 secs Computing kpt #: 154 total cpu time spent up to now is 186.6 secs Computing kpt #: 155 total cpu time spent up to now is 187.4 secs Computing kpt #: 156 total cpu time spent up to now is 188.3 secs Computing kpt #: 157 total cpu time spent up to now is 189.2 secs Computing kpt #: 158 total cpu time spent up to now is 190.1 secs Computing kpt #: 159 total cpu time spent up to now is 191.0 secs Computing kpt #: 160 total cpu time spent up to now is 192.0 secs Computing kpt #: 161 total cpu time spent up to now is 193.1 secs Computing kpt #: 162 total cpu time spent up to now is 194.1 secs Computing kpt #: 163 total cpu time spent up to now is 195.3 secs Computing kpt #: 164 total cpu time spent up to now is 196.8 secs Computing kpt #: 165 total cpu time spent up to now is 198.3 secs Computing kpt #: 166 total cpu time spent up to now is 199.7 secs Computing kpt #: 167 total cpu time spent up to now is 201.4 secs Computing kpt #: 168 total cpu time spent up to now is 202.8 secs Computing kpt #: 169 total cpu time spent up to now is 204.3 secs Computing kpt #: 170 total cpu time spent up to now is 205.7 secs Computing kpt #: 171 total cpu time spent up to now is 207.0 secs Computing kpt #: 172 total cpu time spent up to now is 208.6 secs Computing kpt #: 173 total cpu time spent up to now is 210.1 secs Computing kpt #: 174 total cpu time spent up to now is 211.6 secs Computing kpt #: 175 total cpu time spent up to now is 213.2 secs Computing kpt #: 176 total cpu time spent up to now is 214.6 secs Computing kpt #: 177 total cpu time spent up to now is 216.2 secs Computing kpt #: 178 total cpu time spent up to now is 217.8 secs Computing kpt #: 179 total cpu time spent up to now is 219.7 secs Computing kpt #: 180 total cpu time spent up to now is 221.5 secs Computing kpt #: 181 total cpu time spent up to now is 223.2 secs Computing kpt #: 182 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 225.9 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 228.6 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 231.4 secs Computing kpt #: 185 total cpu time spent up to now is 233.1 secs Computing kpt #: 186 total cpu time spent up to now is 234.6 secs Computing kpt #: 187 total cpu time spent up to now is 236.2 secs Computing kpt #: 188 total cpu time spent up to now is 237.7 secs Computing kpt #: 189 total cpu time spent up to now is 239.1 secs Computing kpt #: 190 total cpu time spent up to now is 240.6 secs Computing kpt #: 191 total cpu time spent up to now is 241.7 secs Computing kpt #: 192 total cpu time spent up to now is 242.8 secs Computing kpt #: 193 total cpu time spent up to now is 244.0 secs Computing kpt #: 194 total cpu time spent up to now is 245.4 secs Computing kpt #: 195 total cpu time spent up to now is 246.9 secs Computing kpt #: 196 total cpu time spent up to now is 248.3 secs Computing kpt #: 197 total cpu time spent up to now is 249.9 secs Computing kpt #: 198 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 252.6 secs Computing kpt #: 199 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 255.4 secs Computing kpt #: 200 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 258.1 secs Computing kpt #: 201 total cpu time spent up to now is 260.0 secs Computing kpt #: 202 total cpu time spent up to now is 261.6 secs Computing kpt #: 203 total cpu time spent up to now is 263.3 secs Computing kpt #: 204 total cpu time spent up to now is 264.8 secs Computing kpt #: 205 total cpu time spent up to now is 266.0 secs Computing kpt #: 206 total cpu time spent up to now is 267.1 secs Computing kpt #: 207 total cpu time spent up to now is 268.0 secs Computing kpt #: 208 total cpu time spent up to now is 268.9 secs Computing kpt #: 209 total cpu time spent up to now is 269.7 secs Computing kpt #: 210 total cpu time spent up to now is 270.6 secs Computing kpt #: 211 total cpu time spent up to now is 271.5 secs Computing kpt #: 212 total cpu time spent up to now is 272.4 secs Computing kpt #: 213 total cpu time spent up to now is 273.3 secs Computing kpt #: 214 total cpu time spent up to now is 274.1 secs Computing kpt #: 215 total cpu time spent up to now is 275.0 secs Computing kpt #: 216 total cpu time spent up to now is 275.9 secs Computing kpt #: 217 total cpu time spent up to now is 276.8 secs Computing kpt #: 218 total cpu time spent up to now is 277.7 secs Computing kpt #: 219 total cpu time spent up to now is 278.6 secs ethr = 1.56E-08, avg # of iterations = 33.9 total cpu time spent up to now is 278.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -22.7585 -22.7585 -22.5018 -22.5018 -19.1769 -19.1769 -19.1760 -19.1760 -19.1760 -19.1760 -18.3821 -18.3821 -18.3811 -18.3811 -18.3811 -18.3811 -12.8506 -12.8506 -10.9439 -10.9439 -7.6196 -7.6196 -7.6196 -7.6196 -7.6111 -7.6111 -6.6228 -6.6228 -6.6228 -6.6228 -6.6144 -6.6144 -4.9391 -4.9391 -4.9391 -4.9391 -3.2330 -3.2330 -3.2330 -3.2330 -2.3851 -2.3851 -2.3741 -2.3741 -2.3741 -2.3741 -1.9181 -1.9181 -1.9010 -1.9010 -1.9010 -1.9010 -1.4941 -1.4941 -1.4802 -1.4802 -1.4802 -1.4802 0.9013 0.9013 0.9227 0.9227 0.9227 0.9227 2.6519 2.6519 3.2576 3.2576 3.2576 3.2576 4.2990 4.2990 4.3202 4.3202 4.3202 4.3202 k = 0.0000 0.0179-0.0000 ( 6619 PWs) bands (ev): -22.7583 -22.7583 -22.5020 -22.5020 -19.1768 -19.1768 -19.1760 -19.1760 -19.1756 -19.1756 -18.3825 -18.3825 -18.3814 -18.3814 -18.3811 -18.3811 -12.8492 -12.8492 -10.9459 -10.9459 -7.6201 -7.6201 -7.6189 -7.6189 -7.6109 -7.6109 -6.6228 -6.6228 -6.6220 -6.6220 -6.6139 -6.6139 -4.9384 -4.9384 -4.9383 -4.9383 -3.2379 -3.2379 -3.2345 -3.2345 -2.3859 -2.3859 -2.3766 -2.3766 -2.3702 -2.3702 -1.9197 -1.9197 -1.9039 -1.9039 -1.9017 -1.9017 -1.4912 -1.4912 -1.4779 -1.4779 -1.4742 -1.4742 0.8994 0.8994 0.9201 0.9201 0.9216 0.9216 2.6554 2.6554 3.2581 3.2581 3.2610 3.2610 4.2984 4.2984 4.3193 4.3193 4.3197 4.3197 k = 0.0000 0.0357-0.0000 ( 6611 PWs) bands (ev): -22.7577 -22.7577 -22.5026 -22.5026 -19.1767 -19.1767 -19.1760 -19.1760 -19.1740 -19.1740 -18.3844 -18.3844 -18.3817 -18.3817 -18.3811 -18.3811 -12.8453 -12.8453 -10.9518 -10.9518 -7.6218 -7.6218 -7.6183 -7.6183 -7.6085 -7.6085 -6.6233 -6.6233 -6.6194 -6.6194 -6.6121 -6.6121 -4.9362 -4.9362 -4.9356 -4.9356 -3.2524 -3.2524 -3.2391 -3.2391 -2.3921 -2.3921 -2.3840 -2.3840 -2.3549 -2.3549 -1.9251 -1.9251 -1.9121 -1.9121 -1.9028 -1.9028 -1.4909 -1.4909 -1.4630 -1.4630 -1.4566 -1.4566 0.8928 0.8928 0.9130 0.9130 0.9185 0.9185 2.6657 2.6657 3.2595 3.2595 3.2712 3.2712 4.2965 4.2965 4.3169 4.3169 4.3183 4.3183 k = 0.0000 0.0536-0.0000 ( 6595 PWs) bands (ev): -22.7568 -22.7568 -22.5037 -22.5037 -19.1766 -19.1766 -19.1760 -19.1760 -19.1712 -19.1712 -18.3879 -18.3879 -18.3817 -18.3817 -18.3811 -18.3811 -12.8386 -12.8386 -10.9616 -10.9616 -7.6245 -7.6245 -7.6199 -7.6199 -7.6019 -7.6019 -6.6246 -6.6246 -6.6152 -6.6152 -6.6086 -6.6086 -4.9326 -4.9326 -4.9311 -4.9311 -3.2752 -3.2752 -3.2468 -3.2468 -2.4039 -2.4039 -2.3960 -2.3960 -2.3288 -2.3288 -1.9343 -1.9343 -1.9240 -1.9240 -1.9033 -1.9033 -1.4956 -1.4956 -1.4350 -1.4350 -1.4290 -1.4290 0.8792 0.8792 0.9041 0.9041 0.9132 0.9132 2.6828 2.6828 3.2620 3.2620 3.2879 3.2879 4.2932 4.2932 4.3130 4.3130 4.3161 4.3161 k = 0.0000 0.0714-0.0000 ( 6579 PWs) bands (ev): -22.7555 -22.7555 -22.5053 -22.5053 -19.1765 -19.1765 -19.1759 -19.1759 -19.1673 -19.1673 -18.3929 -18.3929 -18.3818 -18.3818 -18.3811 -18.3811 -12.8294 -12.8294 -10.9752 -10.9752 -7.6282 -7.6282 -7.6233 -7.6233 -7.5916 -7.5916 -6.6270 -6.6270 -6.6093 -6.6093 -6.6033 -6.6033 -4.9275 -4.9275 -4.9248 -4.9248 -3.3052 -3.3052 -3.2575 -3.2575 -2.4203 -2.4203 -2.4124 -2.4124 -2.2939 -2.2939 -1.9458 -1.9458 -1.9378 -1.9378 -1.9028 -1.9028 -1.5029 -1.5029 -1.3980 -1.3980 -1.3932 -1.3932 0.8575 0.8575 0.8946 0.8946 0.9059 0.9059 2.7065 2.7065 3.2654 3.2654 3.3110 3.3110 4.2883 4.2883 4.3080 4.3080 4.3130 4.3130 k = 0.0000 0.0893-0.0000 ( 6575 PWs) bands (ev): -22.7539 -22.7539 -22.5072 -22.5072 -19.1765 -19.1765 -19.1759 -19.1759 -19.1623 -19.1623 -18.3993 -18.3993 -18.3818 -18.3818 -18.3811 -18.3811 -12.8176 -12.8176 -10.9925 -10.9925 -7.6329 -7.6329 -7.6279 -7.6279 -7.5783 -7.5783 -6.6303 -6.6303 -6.6020 -6.6020 -6.5963 -6.5963 -4.9210 -4.9210 -4.9168 -4.9168 -3.3409 -3.3409 -3.2712 -3.2712 -2.4406 -2.4406 -2.4327 -2.4327 -2.2518 -2.2518 -1.9583 -1.9583 -1.9522 -1.9522 -1.9017 -1.9017 -1.5122 -1.5122 -1.3544 -1.3544 -1.3509 -1.3509 0.8286 0.8286 0.8841 0.8841 0.8963 0.8963 2.7365 2.7365 3.2697 3.2697 3.3400 3.3400 4.2816 4.2816 4.3023 4.3023 4.3090 4.3090 k = 0.0000 0.1071-0.0000 ( 6583 PWs) bands (ev): -22.7519 -22.7519 -22.5096 -22.5096 -19.1764 -19.1764 -19.1758 -19.1758 -19.1562 -19.1562 -18.4070 -18.4070 -18.3818 -18.3818 -18.3812 -18.3812 -12.8032 -12.8032 -11.0134 -11.0134 -7.6384 -7.6384 -7.6335 -7.6335 -7.5622 -7.5622 -6.6346 -6.6346 -6.5934 -6.5934 -6.5879 -6.5879 -4.9130 -4.9130 -4.9069 -4.9069 -3.3809 -3.3809 -3.2880 -3.2880 -2.4642 -2.4642 -2.4563 -2.4563 -2.2039 -2.2039 -1.9708 -1.9708 -1.9662 -1.9662 -1.9001 -1.9001 -1.5233 -1.5233 -1.3057 -1.3057 -1.3034 -1.3034 0.7935 0.7935 0.8719 0.8719 0.8847 0.8847 2.7726 2.7726 3.2750 3.2750 3.3743 3.3743 4.2730 4.2730 4.2960 4.2960 4.3042 4.3042 k = 0.0000 0.1250-0.0000 ( 6575 PWs) bands (ev): -22.7495 -22.7495 -22.5124 -22.5124 -19.1764 -19.1764 -19.1758 -19.1758 -19.1490 -19.1490 -18.4160 -18.4160 -18.3818 -18.3818 -18.3812 -18.3812 -12.7863 -12.7863 -11.0377 -11.0377 -7.6446 -7.6446 -7.6398 -7.6398 -7.5436 -7.5436 -6.6396 -6.6396 -6.5835 -6.5835 -6.5783 -6.5783 -4.9036 -4.9036 -4.8951 -4.8951 -3.4241 -3.4241 -3.3078 -3.3078 -2.4904 -2.4904 -2.4826 -2.4826 -2.1513 -2.1513 -1.9827 -1.9827 -1.9795 -1.9795 -1.8981 -1.8981 -1.5358 -1.5358 -1.2531 -1.2531 -1.2519 -1.2519 0.7529 0.7529 0.8579 0.8579 0.8709 0.8709 2.8145 2.8145 3.2813 3.2813 3.4137 3.4137 4.2627 4.2627 4.2895 4.2895 4.2986 4.2986 k = 0.0000 0.1429-0.0000 ( 6579 PWs) bands (ev): -22.7468 -22.7468 -22.5156 -22.5156 -19.1763 -19.1763 -19.1758 -19.1758 -19.1407 -19.1407 -18.4264 -18.4264 -18.3819 -18.3819 -18.3812 -18.3812 -12.7669 -12.7669 -11.0651 -11.0651 -7.6514 -7.6514 -7.6468 -7.6468 -7.5226 -7.5226 -6.6455 -6.6455 -6.5725 -6.5725 -6.5676 -6.5676 -4.8927 -4.8927 -4.8814 -4.8814 -3.4698 -3.4698 -3.3306 -3.3306 -2.5187 -2.5187 -2.5109 -2.5109 -2.0949 -2.0949 -1.9938 -1.9938 -1.9917 -1.9917 -1.8958 -1.8958 -1.5494 -1.5494 -1.1973 -1.1973 -1.1971 -1.1971 0.7076 0.7076 0.8418 0.8418 0.8549 0.8549 2.8616 2.8616 3.2885 3.2885 3.4574 3.4574 4.2508 4.2508 4.2825 4.2825 4.2923 4.2923 k = 0.0000 0.1607-0.0000 ( 6579 PWs) bands (ev): -22.7437 -22.7437 -22.5192 -22.5192 -19.1762 -19.1762 -19.1757 -19.1757 -19.1315 -19.1315 -18.4379 -18.4379 -18.3819 -18.3819 -18.3813 -18.3813 -12.7452 -12.7452 -11.0956 -11.0956 -7.6588 -7.6588 -7.6544 -7.6544 -7.4996 -7.4996 -6.6523 -6.6523 -6.5606 -6.5606 -6.5560 -6.5560 -4.8804 -4.8804 -4.8659 -4.8659 -3.5171 -3.5171 -3.3563 -3.3563 -2.5484 -2.5484 -2.5408 -2.5408 -2.0355 -2.0355 -2.0040 -2.0040 -2.0029 -2.0029 -1.8931 -1.8931 -1.5639 -1.5639 -1.1397 -1.1397 -1.1390 -1.1390 0.6579 0.6579 0.8236 0.8236 0.8367 0.8367 2.9137 2.9137 3.2966 3.2966 3.5052 3.5052 4.2379 4.2379 4.2753 4.2753 4.2854 4.2854 k = 0.0000 0.1786-0.0000 ( 6563 PWs) bands (ev): -22.7403 -22.7403 -22.5232 -22.5232 -19.1762 -19.1762 -19.1756 -19.1756 -19.1212 -19.1212 -18.4506 -18.4506 -18.3819 -18.3819 -18.3813 -18.3813 -12.7210 -12.7210 -11.1289 -11.1289 -7.6665 -7.6665 -7.6623 -7.6623 -7.4748 -7.4748 -6.6598 -6.6598 -6.5480 -6.5480 -6.5437 -6.5437 -4.8667 -4.8667 -4.8484 -4.8484 -3.5655 -3.5655 -3.3848 -3.3848 -2.5789 -2.5789 -2.5715 -2.5715 -2.0140 -2.0140 -2.0131 -2.0131 -1.9730 -1.9730 -1.8902 -1.8902 -1.5791 -1.5791 -1.0802 -1.0802 -1.0787 -1.0787 0.6044 0.6044 0.8032 0.8032 0.8164 0.8164 2.9701 2.9701 3.3057 3.3057 3.5564 3.5564 4.2243 4.2243 4.2676 4.2676 4.2778 4.2778 k = 0.0000 0.1964-0.0000 ( 6559 PWs) bands (ev): -22.7366 -22.7366 -22.5275 -22.5275 -19.1761 -19.1761 -19.1756 -19.1756 -19.1099 -19.1099 -18.4644 -18.4644 -18.3819 -18.3819 -18.3814 -18.3814 -12.6947 -12.6947 -11.1649 -11.1649 -7.6745 -7.6745 -7.6705 -7.6705 -7.4483 -7.4483 -6.6682 -6.6682 -6.5349 -6.5349 -6.5308 -6.5308 -4.8516 -4.8516 -4.8289 -4.8289 -3.6146 -3.6146 -3.4162 -3.4162 -2.6097 -2.6097 -2.6026 -2.6026 -2.0227 -2.0227 -2.0224 -2.0224 -1.9091 -1.9091 -1.8867 -1.8867 -1.5946 -1.5946 -1.0190 -1.0190 -1.0167 -1.0167 0.5475 0.5475 0.7807 0.7807 0.7938 0.7938 3.0302 3.0302 3.3156 3.3156 3.6107 3.6107 4.2104 4.2104 4.2596 4.2596 4.2697 4.2697 k = 0.0000 0.2143-0.0000 ( 6543 PWs) bands (ev): -22.7325 -22.7325 -22.5321 -22.5321 -19.1760 -19.1760 -19.1755 -19.1755 -19.0977 -19.0977 -18.4793 -18.4793 -18.3820 -18.3820 -18.3814 -18.3814 -12.6661 -12.6661 -11.2032 -11.2032 -7.6826 -7.6826 -7.6789 -7.6789 -7.4205 -7.4205 -6.6775 -6.6775 -6.5213 -6.5213 -6.5175 -6.5175 -4.8350 -4.8350 -4.8075 -4.8075 -3.6642 -3.6642 -3.4502 -3.4502 -2.6404 -2.6404 -2.6336 -2.6336 -2.0309 -2.0309 -2.0308 -2.0308 -1.8839 -1.8839 -1.8424 -1.8424 -1.6103 -1.6103 -0.9564 -0.9564 -0.9535 -0.9535 0.4876 0.4876 0.7560 0.7560 0.7689 0.7689 3.0935 3.0935 3.3264 3.3264 3.6676 3.6676 4.1969 4.1969 4.2513 4.2513 4.2612 4.2612 k = 0.0000 0.2321-0.0000 ( 6543 PWs) bands (ev): -22.7282 -22.7282 -22.5371 -22.5371 -19.1759 -19.1759 -19.1754 -19.1754 -19.0845 -19.0845 -18.4952 -18.4952 -18.3820 -18.3820 -18.3815 -18.3815 -12.6354 -12.6354 -11.2437 -11.2437 -7.6908 -7.6908 -7.6873 -7.6873 -7.3915 -7.3915 -6.6876 -6.6876 -6.5076 -6.5076 -6.5040 -6.5040 -4.8171 -4.8171 -4.7841 -4.7841 -3.7138 -3.7138 -3.4868 -3.4868 -2.6707 -2.6707 -2.6642 -2.6642 -2.0388 -2.0388 -2.0384 -2.0384 -1.8801 -1.8801 -1.7749 -1.7749 -1.6260 -1.6260 -0.8928 -0.8928 -0.8892 -0.8892 0.4252 0.4252 0.7290 0.7290 0.7419 0.7419 3.1591 3.1591 3.3380 3.3380 3.7267 3.7267 4.1843 4.1843 4.2427 4.2427 4.2523 4.2523 k = 0.0000 0.2500-0.0000 ( 6559 PWs) bands (ev): -22.7236 -22.7236 -22.5424 -22.5424 -19.1758 -19.1758 -19.1754 -19.1754 -19.0705 -19.0705 -18.5120 -18.5120 -18.3820 -18.3820 -18.3815 -18.3815 -12.6027 -12.6027 -11.2861 -11.2861 -7.6990 -7.6990 -7.6957 -7.6957 -7.3617 -7.3617 -6.6985 -6.6985 -6.4938 -6.4938 -6.4905 -6.4905 -4.7978 -4.7978 -4.7587 -4.7587 -3.7634 -3.7634 -3.5257 -3.5257 -2.7001 -2.7001 -2.6940 -2.6940 -2.0460 -2.0460 -2.0454 -2.0454 -1.8761 -1.8761 -1.7060 -1.7060 -1.6415 -1.6415 -0.8283 -0.8283 -0.8241 -0.8241 0.3605 0.3605 0.6998 0.6998 0.7125 0.7125 3.2259 3.2259 3.3505 3.3505 3.7877 3.7877 4.1734 4.1734 4.2340 4.2340 4.2432 4.2432 k = 0.0000 0.2679-0.0000 ( 6551 PWs) bands (ev): -22.7186 -22.7186 -22.5480 -22.5480 -19.1757 -19.1757 -19.1753 -19.1753 -19.0555 -19.0555 -18.5296 -18.5296 -18.3820 -18.3820 -18.3816 -18.3816 -12.5680 -12.5680 -11.3304 -11.3304 -7.7069 -7.7069 -7.7039 -7.7039 -7.3311 -7.3311 -6.7103 -6.7103 -6.4801 -6.4801 -6.4770 -6.4770 -4.7771 -4.7771 -4.7312 -4.7312 -3.8127 -3.8127 -3.5669 -3.5669 -2.7285 -2.7285 -2.7227 -2.7227 -2.0527 -2.0527 -2.0519 -2.0519 -1.8720 -1.8720 -1.6566 -1.6566 -1.6358 -1.6358 -0.7631 -0.7631 -0.7585 -0.7585 0.2937 0.2937 0.6684 0.6684 0.6810 0.6810 3.2930 3.2930 3.3638 3.3638 3.8503 3.8503 4.1653 4.1653 4.2253 4.2253 4.2340 4.2340 k = 0.0000 0.2857-0.0000 ( 6543 PWs) bands (ev): -22.7134 -22.7134 -22.5538 -22.5538 -19.1756 -19.1756 -19.1752 -19.1752 -19.0398 -19.0398 -18.5481 -18.5481 -18.3820 -18.3820 -18.3816 -18.3816 -12.5314 -12.5314 -11.3762 -11.3762 -7.7146 -7.7146 -7.7118 -7.7118 -7.3001 -7.3001 -6.7231 -6.7231 -6.4667 -6.4667 -6.4639 -6.4639 -4.7550 -4.7550 -4.7018 -4.7018 -3.8616 -3.8616 -3.6101 -3.6101 -2.7556 -2.7556 -2.7502 -2.7502 -2.0589 -2.0589 -2.0580 -2.0580 -1.8677 -1.8677 -1.6712 -1.6712 -1.5647 -1.5647 -0.6976 -0.6976 -0.6924 -0.6924 0.2253 0.2253 0.6348 0.6348 0.6472 0.6472 3.3586 3.3586 3.3779 3.3779 3.9142 3.9142 4.1612 4.1612 4.2167 4.2167 4.2248 4.2248 k = 0.0000 0.3036-0.0000 ( 6555 PWs) bands (ev): -22.7080 -22.7080 -22.5598 -22.5598 -19.1755 -19.1755 -19.1752 -19.1752 -19.0233 -19.0233 -18.5672 -18.5672 -18.3821 -18.3821 -18.3817 -18.3817 -12.4931 -12.4931 -11.4234 -11.4234 -7.7220 -7.7220 -7.7195 -7.7195 -7.2689 -7.2689 -6.7367 -6.7367 -6.4538 -6.4538 -6.4512 -6.4512 -4.7315 -4.7315 -4.6703 -4.6703 -3.9100 -3.9100 -3.6552 -3.6552 -2.7811 -2.7811 -2.7762 -2.7762 -2.0646 -2.0646 -2.0636 -2.0636 -1.8632 -1.8632 -1.6853 -1.6853 -1.4927 -1.4927 -0.6318 -0.6318 -0.6262 -0.6262 0.1554 0.1554 0.5989 0.5989 0.6112 0.6112 3.3926 3.3926 3.4210 3.4210 3.9792 3.9792 4.1628 4.1628 4.2083 4.2083 4.2157 4.2157 k = 0.0000 0.3214-0.0000 ( 6571 PWs) bands (ev): -22.7023 -22.7023 -22.5661 -22.5661 -19.1755 -19.1755 -19.1751 -19.1751 -19.0060 -19.0060 -18.5869 -18.5869 -18.3821 -18.3821 -18.3817 -18.3817 -12.4532 -12.4532 -11.4717 -11.4717 -7.7290 -7.7290 -7.7267 -7.7267 -7.2376 -7.2376 -6.7512 -6.7512 -6.4414 -6.4414 -6.4391 -6.4391 -4.7067 -4.7067 -4.6368 -4.6368 -3.9578 -3.9578 -3.7019 -3.7019 -2.8050 -2.8050 -2.8004 -2.8004 -2.0698 -2.0698 -2.0688 -2.0688 -1.8585 -1.8585 -1.6988 -1.6988 -1.4199 -1.4199 -0.5659 -0.5659 -0.5599 -0.5599 0.0841 0.0841 0.5609 0.5609 0.5729 0.5729 3.4080 3.4080 3.4779 3.4779 4.0449 4.0449 4.1721 4.1721 4.2005 4.2005 4.2069 4.2069 k = 0.0000 0.3393-0.0000 ( 6567 PWs) bands (ev): -22.6964 -22.6964 -22.5726 -22.5726 -19.1754 -19.1754 -19.1751 -19.1751 -18.9880 -18.9880 -18.6073 -18.6073 -18.3821 -18.3821 -18.3818 -18.3818 -12.4116 -12.4116 -11.5211 -11.5211 -7.7355 -7.7355 -7.7334 -7.7334 -7.2063 -7.2063 -6.7667 -6.7667 -6.4298 -6.4298 -6.4277 -6.4277 -4.6806 -4.6806 -4.6014 -4.6014 -4.0049 -4.0049 -3.7499 -3.7499 -2.8270 -2.8270 -2.8229 -2.8229 -2.0745 -2.0745 -2.0736 -2.0736 -1.8536 -1.8536 -1.7116 -1.7116 -1.3464 -1.3464 -0.5002 -0.5002 -0.4938 -0.4938 0.0118 0.0118 0.5208 0.5208 0.5326 0.5326 3.4240 3.4240 3.5270 3.5270 4.1113 4.1113 4.1868 4.1868 4.1977 4.1977 4.1984 4.1984 k = 0.0000 0.3571-0.0000 ( 6551 PWs) bands (ev): -22.6902 -22.6902 -22.5792 -22.5792 -19.1753 -19.1753 -19.1750 -19.1750 -18.9694 -18.9694 -18.6281 -18.6281 -18.3821 -18.3821 -18.3818 -18.3818 -12.3686 -12.3686 -11.5713 -11.5713 -7.7415 -7.7415 -7.7396 -7.7396 -7.1753 -7.1753 -6.7831 -6.7831 -6.4190 -6.4190 -6.4171 -6.4171 -4.6532 -4.6532 -4.5641 -4.5641 -4.0512 -4.0512 -3.7992 -3.7992 -2.8470 -2.8470 -2.8433 -2.8433 -2.0788 -2.0788 -2.0779 -2.0779 -1.8485 -1.8485 -1.7238 -1.7238 -1.2723 -1.2723 -0.4347 -0.4347 -0.4279 -0.4279 -0.0614 -0.0614 0.4785 0.4785 0.4901 0.4901 3.4406 3.4406 3.5661 3.5661 4.1779 4.1779 4.1837 4.1837 4.1904 4.1904 4.2254 4.2254 k = 0.0000 0.3750-0.0000 ( 6543 PWs) bands (ev): -22.6839 -22.6839 -22.5860 -22.5860 -19.1752 -19.1752 -19.1750 -19.1750 -18.9502 -18.9502 -18.6493 -18.6493 -18.3821 -18.3821 -18.3819 -18.3819 -12.3242 -12.3242 -11.6222 -11.6222 -7.7468 -7.7468 -7.7452 -7.7452 -7.1447 -7.1447 -6.8005 -6.8005 -6.4091 -6.4091 -6.4076 -6.4076 -4.6244 -4.6244 -4.5249 -4.5249 -4.0967 -4.0967 -3.8493 -3.8493 -2.8649 -2.8649 -2.8616 -2.8616 -2.0826 -2.0826 -2.0818 -2.0818 -1.8432 -1.8432 -1.7353 -1.7353 -1.1976 -1.1976 -0.3697 -0.3697 -0.3626 -0.3626 -0.1354 -0.1354 0.4342 0.4342 0.4456 0.4456 3.4577 3.4577 3.5941 3.5941 4.1773 4.1773 4.1830 4.1830 4.2449 4.2449 4.2698 4.2698 k = 0.0000 0.3929-0.0000 ( 6536 PWs) bands (ev): -22.6774 -22.6774 -22.5929 -22.5929 -19.1752 -19.1752 -19.1750 -19.1750 -18.9304 -18.9304 -18.6708 -18.6708 -18.3821 -18.3821 -18.3819 -18.3819 -12.2785 -12.2785 -11.6735 -11.6735 -7.7516 -7.7516 -7.7502 -7.7502 -7.1146 -7.1146 -6.8188 -6.8188 -6.4004 -6.4004 -6.3990 -6.3990 -4.5944 -4.5944 -4.4839 -4.4839 -4.1413 -4.1413 -3.9002 -3.9002 -2.8805 -2.8805 -2.8778 -2.8778 -2.0859 -2.0859 -2.0852 -2.0852 -1.8377 -1.8377 -1.7461 -1.7461 -1.1225 -1.1225 -0.3053 -0.3053 -0.2979 -0.2979 -0.2099 -0.2099 0.3879 0.3879 0.3990 0.3990 3.4751 3.4751 3.6114 3.6114 4.1714 4.1714 4.1762 4.1762 4.3118 4.3118 4.3269 4.3269 k = 0.0000 0.4107-0.0000 ( 6532 PWs) bands (ev): -22.6708 -22.6708 -22.6000 -22.6000 -19.1751 -19.1751 -19.1749 -19.1749 -18.9101 -18.9101 -18.6926 -18.6926 -18.3821 -18.3821 -18.3819 -18.3819 -12.2317 -12.2317 -11.7253 -11.7253 -7.7556 -7.7556 -7.7545 -7.7545 -7.0852 -7.0852 -6.8382 -6.8382 -6.3928 -6.3928 -6.3917 -6.3917 -4.5631 -4.5631 -4.4412 -4.4412 -4.1850 -4.1850 -3.9515 -3.9515 -2.8939 -2.8939 -2.8916 -2.8916 -2.0887 -2.0887 -2.0881 -2.0881 -1.8320 -1.8320 -1.7563 -1.7563 -1.0471 -1.0471 -0.2858 -0.2858 -0.2417 -0.2417 -0.2334 -0.2334 0.3399 0.3399 0.3507 0.3507 3.4928 3.4928 3.6194 3.6194 4.1663 4.1663 4.1703 4.1703 4.3788 4.3788 4.3947 4.3947 k = 0.0000 0.4286-0.0000 ( 6544 PWs) bands (ev): -22.6640 -22.6640 -22.6071 -22.6071 -19.1750 -19.1750 -19.1749 -19.1749 -18.8894 -18.8894 -18.7147 -18.7147 -18.3821 -18.3821 -18.3820 -18.3820 -12.1838 -12.1838 -11.7772 -11.7772 -7.7589 -7.7589 -7.7580 -7.7580 -7.0564 -7.0564 -6.8585 -6.8585 -6.3865 -6.3865 -6.3856 -6.3856 -4.5305 -4.5305 -4.3970 -4.3970 -4.2278 -4.2278 -4.0030 -4.0030 -2.9049 -2.9049 -2.9031 -2.9031 -2.0910 -2.0910 -2.0905 -2.0905 -1.8260 -1.8260 -1.7659 -1.7659 -0.9713 -0.9713 -0.3612 -0.3612 -0.1791 -0.1791 -0.1709 -0.1709 0.2901 0.2901 0.3006 0.3006 3.5106 3.5106 3.6199 3.6199 4.1621 4.1621 4.1653 4.1653 4.4457 4.4457 4.4713 4.4713 k = 0.0000 0.4464-0.0000 ( 6536 PWs) bands (ev): -22.6571 -22.6571 -22.6142 -22.6142 -19.1750 -19.1750 -19.1749 -19.1749 -18.8683 -18.8683 -18.7368 -18.7368 -18.3821 -18.3821 -18.3820 -18.3820 -12.1350 -12.1350 -11.8292 -11.8292 -7.7615 -7.7615 -7.7609 -7.7609 -7.0284 -7.0284 -6.8798 -6.8798 -6.3814 -6.3814 -6.3808 -6.3808 -4.4968 -4.4968 -4.3513 -4.3513 -4.2695 -4.2695 -4.0545 -4.0545 -2.9135 -2.9135 -2.9121 -2.9121 -2.0928 -2.0928 -2.0924 -2.0924 -1.8198 -1.8198 -1.7750 -1.7750 -0.8952 -0.8952 -0.4371 -0.4371 -0.1180 -0.1180 -0.1095 -0.1095 0.2390 0.2390 0.2492 0.2492 3.5283 3.5283 3.6147 3.6147 4.1588 4.1588 4.1612 4.1612 4.5120 4.5120 4.5550 4.5550 k = 0.0000 0.4643-0.0000 ( 6544 PWs) bands (ev): -22.6500 -22.6500 -22.6214 -22.6214 -19.1750 -19.1750 -19.1749 -19.1749 -18.8469 -18.8469 -18.7590 -18.7590 -18.3821 -18.3821 -18.3821 -18.3821 -12.0854 -12.0854 -11.8811 -11.8811 -7.7634 -7.7634 -7.7629 -7.7629 -7.0013 -7.0013 -6.9022 -6.9022 -6.3778 -6.3778 -6.3773 -6.3773 -4.4618 -4.4618 -4.3102 -4.3102 -4.3042 -4.3042 -4.1057 -4.1057 -2.9196 -2.9196 -2.9187 -2.9187 -2.0941 -2.0941 -2.0938 -2.0938 -1.8132 -1.8132 -1.7835 -1.7835 -0.8189 -0.8189 -0.5133 -0.5133 -0.0589 -0.0589 -0.0505 -0.0505 0.1875 0.1875 0.1970 0.1970 3.5457 3.5457 3.6053 3.6053 4.1565 4.1565 4.1581 4.1581 4.5778 4.5778 4.6438 4.6438 k = 0.0000 0.4821-0.0000 ( 6528 PWs) bands (ev): -22.6429 -22.6429 -22.6286 -22.6286 -19.1749 -19.1749 -19.1749 -19.1749 -18.8251 -18.8251 -18.7811 -18.7811 -18.3821 -18.3821 -18.3821 -18.3821 -12.0351 -12.0351 -11.9328 -11.9328 -7.7644 -7.7644 -7.7642 -7.7642 -6.9751 -6.9751 -6.9255 -6.9255 -6.3755 -6.3755 -6.3753 -6.3753 -4.4256 -4.4256 -4.3497 -4.3497 -4.2559 -4.2559 -4.1565 -4.1565 -2.9232 -2.9232 -2.9227 -2.9227 -2.0948 -2.0948 -2.0947 -2.0947 -1.8064 -1.8064 -1.7915 -1.7915 -0.7426 -0.7426 -0.5897 -0.5897 -0.0045 -0.0045 0.0030 0.0030 0.1386 0.1386 0.1466 0.1466 3.5626 3.5626 3.5929 3.5929 4.1553 4.1553 4.1561 4.1561 4.6430 4.6430 4.7367 4.7707 k = 0.0000 0.5000-0.0000 ( 6528 PWs) bands (ev): -22.6358 -22.6358 -22.6358 -22.6358 -19.1749 -19.1749 -19.1749 -19.1749 -18.8032 -18.8032 -18.8032 -18.8032 -18.3821 -18.3821 -18.3821 -18.3821 -11.9842 -11.9842 -11.9842 -11.9842 -7.7647 -7.7647 -7.7647 -7.7647 -6.9498 -6.9498 -6.9498 -6.9498 -6.3747 -6.3747 -6.3747 -6.3747 -4.3882 -4.3882 -4.3882 -4.3882 -4.2066 -4.2066 -4.2066 -4.2066 -2.9242 -2.9242 -2.9242 -2.9242 -2.0950 -2.0950 -2.0950 -2.0950 -1.7991 -1.7991 -1.7991 -1.7991 -0.6661 -0.6661 -0.6661 -0.6661 0.0295 0.0295 0.0295 0.0295 0.1138 0.1138 0.1138 0.1138 3.5785 3.5785 3.5785 3.5785 4.1552 4.1552 4.1552 4.1552 4.7073 4.7073 4.7073 4.7073 k = 0.0000 0.5000-0.0000 ( 6528 PWs) bands (ev): -22.6358 -22.6358 -22.6358 -22.6358 -19.1749 -19.1749 -19.1749 -19.1749 -18.8032 -18.8032 -18.8032 -18.8032 -18.3821 -18.3821 -18.3821 -18.3821 -11.9842 -11.9842 -11.9842 -11.9842 -7.7647 -7.7647 -7.7647 -7.7647 -6.9498 -6.9498 -6.9498 -6.9498 -6.3747 -6.3747 -6.3747 -6.3747 -4.3882 -4.3882 -4.3882 -4.3882 -4.2066 -4.2066 -4.2066 -4.2066 -2.9242 -2.9242 -2.9242 -2.9242 -2.0950 -2.0950 -2.0950 -2.0950 -1.7991 -1.7991 -1.7991 -1.7991 -0.6661 -0.6661 -0.6661 -0.6661 0.0295 0.0295 0.0295 0.0295 0.1138 0.1138 0.1138 0.1138 3.5785 3.5785 3.5785 3.5785 4.1552 4.1552 4.1552 4.1552 4.7073 4.7073 4.7073 4.7073 k = 0.0179 0.5000-0.0000 ( 6528 PWs) bands (ev): -22.6358 -22.6358 -22.6358 -22.6358 -19.1750 -19.1750 -19.1749 -19.1749 -18.8032 -18.8032 -18.8031 -18.8031 -18.3821 -18.3821 -18.3821 -18.3821 -11.9842 -11.9842 -11.9842 -11.9842 -7.7649 -7.7649 -7.7647 -7.7647 -6.9501 -6.9501 -6.9494 -6.9494 -6.3751 -6.3751 -6.3744 -6.3744 -4.3876 -4.3876 -4.3874 -4.3874 -4.2069 -4.2069 -4.2065 -4.2065 -2.9240 -2.9240 -2.9238 -2.9238 -2.1072 -2.1072 -2.1064 -2.1064 -1.7862 -1.7862 -1.7862 -1.7862 -0.6692 -0.6692 -0.6686 -0.6686 0.0301 0.0301 0.0301 0.0301 0.1137 0.1137 0.1147 0.1147 3.5767 3.5767 3.5779 3.5779 4.1540 4.1540 4.1554 4.1554 4.7077 4.7077 4.7083 4.7083 k = 0.0357 0.5000-0.0000 ( 6516 PWs) bands (ev): -22.6358 -22.6358 -22.6358 -22.6358 -19.1752 -19.1752 -19.1751 -19.1751 -18.8032 -18.8032 -18.8030 -18.8030 -18.3821 -18.3821 -18.3820 -18.3820 -11.9841 -11.9841 -11.9841 -11.9841 -7.7653 -7.7653 -7.7649 -7.7649 -6.9503 -6.9503 -6.9489 -6.9489 -6.3755 -6.3755 -6.3741 -6.3741 -4.3856 -4.3856 -4.3852 -4.3852 -4.2072 -4.2072 -4.2065 -4.2065 -2.9232 -2.9232 -2.9229 -2.9229 -2.1380 -2.1380 -2.1366 -2.1366 -1.7522 -1.7522 -1.7520 -1.7520 -0.6776 -0.6776 -0.6764 -0.6764 0.0318 0.0318 0.0319 0.0319 0.1145 0.1145 0.1166 0.1166 3.5727 3.5727 3.5750 3.5750 4.1519 4.1519 4.1546 4.1546 4.7096 4.7096 4.7108 4.7108 k = 0.0536 0.5000-0.0000 ( 6522 PWs) bands (ev): -22.6357 -22.6357 -22.6357 -22.6357 -19.1755 -19.1755 -19.1754 -19.1754 -18.8031 -18.8031 -18.8028 -18.8028 -18.3821 -18.3821 -18.3820 -18.3820 -11.9840 -11.9840 -11.9840 -11.9840 -7.7659 -7.7659 -7.7653 -7.7653 -6.9505 -6.9505 -6.9484 -6.9484 -6.3760 -6.3760 -6.3739 -6.3739 -4.3822 -4.3822 -4.3816 -4.3816 -4.2076 -4.2076 -4.2066 -4.2066 -2.9221 -2.9221 -2.9217 -2.9217 -2.1789 -2.1789 -2.1769 -2.1769 -1.7056 -1.7056 -1.7053 -1.7053 -0.6913 -0.6913 -0.6896 -0.6896 0.0345 0.0345 0.0347 0.0347 0.1162 0.1162 0.1194 0.1194 3.5664 3.5664 3.5699 3.5699 4.1489 4.1489 4.1528 4.1528 4.7130 4.7130 4.7149 4.7149 k = 0.0714 0.5000-0.0000 ( 6528 PWs) bands (ev): -22.6356 -22.6356 -22.6356 -22.6356 -19.1759 -19.1759 -19.1757 -19.1757 -18.8029 -18.8029 -18.8026 -18.8026 -18.3820 -18.3820 -18.3819 -18.3819 -11.9838 -11.9838 -11.9838 -11.9838 -7.7667 -7.7667 -7.7659 -7.7659 -6.9506 -6.9506 -6.9479 -6.9479 -6.3765 -6.3765 -6.3738 -6.3738 -4.3775 -4.3775 -4.3767 -4.3767 -4.2081 -4.2081 -4.2068 -4.2068 -2.9210 -2.9210 -2.9204 -2.9204 -2.2237 -2.2237 -2.2212 -2.2212 -1.6522 -1.6522 -1.6517 -1.6517 -0.7098 -0.7098 -0.7076 -0.7076 0.0378 0.0378 0.0383 0.0383 0.1187 0.1187 0.1230 0.1230 3.5580 3.5580 3.5625 3.5625 4.1449 4.1449 4.1500 4.1500 4.7180 4.7180 4.7205 4.7205 k = 0.0893 0.5000-0.0000 ( 6552 PWs) bands (ev): -22.6356 -22.6356 -22.6356 -22.6356 -19.1764 -19.1764 -19.1762 -19.1762 -18.8027 -18.8027 -18.8023 -18.8023 -18.3820 -18.3820 -18.3818 -18.3818 -11.9836 -11.9836 -11.9836 -11.9836 -7.7677 -7.7677 -7.7667 -7.7667 -6.9507 -6.9507 -6.9474 -6.9474 -6.3769 -6.3769 -6.3736 -6.3736 -4.3715 -4.3715 -4.3706 -4.3706 -4.2086 -4.2086 -4.2070 -4.2070 -2.9204 -2.9204 -2.9195 -2.9195 -2.2691 -2.2691 -2.2661 -2.2661 -1.5951 -1.5951 -1.5943 -1.5943 -0.7328 -0.7328 -0.7303 -0.7303 0.0416 0.0416 0.0423 0.0423 0.1220 0.1220 0.1273 0.1273 3.5475 3.5475 3.5529 3.5529 4.1400 4.1400 4.1461 4.1461 4.7248 4.7248 4.7279 4.7279 k = 0.1071 0.5000-0.0000 ( 6550 PWs) bands (ev): -22.6355 -22.6355 -22.6355 -22.6355 -19.1770 -19.1770 -19.1768 -19.1768 -18.8024 -18.8024 -18.8020 -18.8020 -18.3819 -18.3819 -18.3816 -18.3816 -11.9834 -11.9834 -11.9834 -11.9834 -7.7687 -7.7687 -7.7676 -7.7676 -6.9509 -6.9509 -6.9469 -6.9469 -6.3773 -6.3773 -6.3734 -6.3734 -4.3643 -4.3643 -4.3633 -4.3633 -4.2091 -4.2091 -4.2072 -4.2072 -2.9208 -2.9208 -2.9196 -2.9196 -2.3128 -2.3128 -2.3091 -2.3091 -1.5360 -1.5360 -1.5349 -1.5349 -0.7599 -0.7599 -0.7571 -0.7571 0.0456 0.0456 0.0466 0.0466 0.1260 0.1260 0.1323 0.1323 3.5351 3.5351 3.5413 3.5413 4.1343 4.1343 4.1413 4.1413 4.7335 4.7335 4.7372 4.7372 k = 0.1250 0.5000-0.0000 ( 6550 PWs) bands (ev): -22.6354 -22.6354 -22.6354 -22.6354 -19.1777 -19.1777 -19.1775 -19.1775 -18.8021 -18.8021 -18.8017 -18.8017 -18.3818 -18.3818 -18.3815 -18.3815 -11.9831 -11.9831 -11.9831 -11.9831 -7.7699 -7.7699 -7.7686 -7.7686 -6.9511 -6.9511 -6.9466 -6.9466 -6.3774 -6.3774 -6.3730 -6.3730 -4.3561 -4.3561 -4.3549 -4.3549 -4.2096 -4.2096 -4.2074 -4.2074 -2.9230 -2.9230 -2.9215 -2.9215 -2.3529 -2.3529 -2.3487 -2.3487 -1.4758 -1.4758 -1.4744 -1.4744 -0.7907 -0.7907 -0.7877 -0.7877 0.0496 0.0496 0.0510 0.0510 0.1306 0.1306 0.1378 0.1378 3.5208 3.5208 3.5277 3.5277 4.1276 4.1276 4.1354 4.1354 4.7441 4.7441 4.7485 4.7485 k = 0.1429 0.5000-0.0000 ( 6556 PWs) bands (ev): -22.6352 -22.6352 -22.6352 -22.6352 -19.1785 -19.1785 -19.1782 -19.1782 -18.8018 -18.8018 -18.8013 -18.8013 -18.3816 -18.3816 -18.3814 -18.3814 -11.9828 -11.9828 -11.9828 -11.9828 -7.7712 -7.7712 -7.7698 -7.7698 -6.9514 -6.9514 -6.9465 -6.9465 -6.3774 -6.3774 -6.3725 -6.3725 -4.3469 -4.3469 -4.3456 -4.3456 -4.2099 -4.2099 -4.2075 -4.2075 -2.9281 -2.9281 -2.9263 -2.9263 -2.3881 -2.3881 -2.3833 -2.3833 -1.4152 -1.4152 -1.4135 -1.4135 -0.8246 -0.8246 -0.8215 -0.8215 0.0535 0.0535 0.0552 0.0552 0.1356 0.1356 0.1436 0.1436 3.5049 3.5049 3.5123 3.5123 4.1202 4.1202 4.1286 4.1286 4.7568 4.7568 4.7618 4.7618 k = 0.1607 0.5000-0.0000 ( 6560 PWs) bands (ev): -22.6351 -22.6351 -22.6351 -22.6351 -19.1793 -19.1793 -19.1790 -19.1790 -18.8014 -18.8014 -18.8008 -18.8008 -18.3815 -18.3815 -18.3812 -18.3812 -11.9824 -11.9824 -11.9824 -11.9824 -7.7726 -7.7726 -7.7711 -7.7711 -6.9519 -6.9519 -6.9466 -6.9466 -6.3770 -6.3770 -6.3718 -6.3718 -4.3369 -4.3369 -4.3355 -4.3355 -4.2101 -4.2101 -4.2075 -4.2075 -2.9369 -2.9369 -2.9347 -2.9347 -2.4169 -2.4169 -2.4116 -2.4116 -1.3546 -1.3546 -1.3527 -1.3527 -0.8614 -0.8614 -0.8582 -0.8582 0.0573 0.0573 0.0592 0.0592 0.1407 0.1407 0.1493 0.1493 3.4875 3.4875 3.4952 3.4952 4.1120 4.1120 4.1208 4.1208 4.7716 4.7716 4.7772 4.7772 k = 0.1786 0.5000-0.0000 ( 6552 PWs) bands (ev): -22.6350 -22.6350 -22.6350 -22.6350 -19.1802 -19.1802 -19.1799 -19.1799 -18.8010 -18.8010 -18.8004 -18.8004 -18.3814 -18.3814 -18.3810 -18.3810 -11.9821 -11.9821 -11.9820 -11.9820 -7.7740 -7.7740 -7.7724 -7.7724 -6.9525 -6.9525 -6.9469 -6.9469 -6.3764 -6.3764 -6.3708 -6.3708 -4.3262 -4.3262 -4.3248 -4.3248 -4.2101 -4.2101 -4.2073 -4.2073 -2.9502 -2.9502 -2.9478 -2.9478 -2.4383 -2.4383 -2.4325 -2.4325 -1.2946 -1.2946 -1.2924 -1.2924 -0.9006 -0.9006 -0.8974 -0.8974 0.0609 0.0609 0.0630 0.0630 0.1458 0.1458 0.1549 0.1549 3.4687 3.4687 3.4768 3.4768 4.1031 4.1031 4.1123 4.1123 4.7883 4.7883 4.7945 4.7945 k = 0.1964 0.5000-0.0000 ( 6568 PWs) bands (ev): -22.6348 -22.6348 -22.6348 -22.6348 -19.1812 -19.1812 -19.1809 -19.1809 -18.8005 -18.8005 -18.7999 -18.7999 -18.3812 -18.3812 -18.3809 -18.3809 -11.9817 -11.9817 -11.9816 -11.9816 -7.7754 -7.7754 -7.7737 -7.7737 -6.9534 -6.9534 -6.9476 -6.9476 -6.3753 -6.3753 -6.3696 -6.3696 -4.3150 -4.3150 -4.3135 -4.3135 -4.2098 -4.2098 -4.2068 -4.2068 -2.9684 -2.9684 -2.9659 -2.9659 -2.4516 -2.4516 -2.4456 -2.4456 -1.2354 -1.2354 -1.2330 -1.2330 -0.9418 -0.9418 -0.9386 -0.9386 0.0644 0.0644 0.0665 0.0665 0.1506 0.1506 0.1601 0.1601 3.4489 3.4489 3.4571 3.4571 4.0937 4.0937 4.1030 4.1030 4.8068 4.8068 4.8135 4.8135 k = 0.2143 0.5000-0.0000 ( 6572 PWs) bands (ev): -22.6346 -22.6346 -22.6346 -22.6346 -19.1821 -19.1821 -19.1818 -19.1818 -18.8001 -18.8001 -18.7994 -18.7994 -18.3810 -18.3810 -18.3807 -18.3807 -11.9813 -11.9813 -11.9812 -11.9812 -7.7769 -7.7769 -7.7751 -7.7751 -6.9545 -6.9545 -6.9486 -6.9486 -6.3739 -6.3739 -6.3680 -6.3680 -4.3034 -4.3034 -4.3019 -4.3019 -4.2092 -4.2092 -4.2061 -4.2061 -2.9914 -2.9914 -2.9889 -2.9889 -2.4568 -2.4568 -2.4507 -2.4507 -1.1776 -1.1776 -1.1750 -1.1750 -0.9843 -0.9843 -0.9813 -0.9813 0.0676 0.0676 0.0698 0.0698 0.1551 0.1551 0.1648 0.1648 3.4283 3.4283 3.4364 3.4364 4.0839 4.0839 4.0932 4.0932 4.8268 4.8268 4.8340 4.8340 k = 0.2321 0.5000-0.0000 ( 6562 PWs) bands (ev): -22.6345 -22.6345 -22.6345 -22.6345 -19.1831 -19.1831 -19.1828 -19.1828 -18.7996 -18.7996 -18.7989 -18.7989 -18.3809 -18.3809 -18.3805 -18.3805 -11.9808 -11.9808 -11.9808 -11.9808 -7.7783 -7.7783 -7.7765 -7.7765 -6.9559 -6.9559 -6.9499 -6.9499 -6.3721 -6.3721 -6.3662 -6.3662 -4.2916 -4.2916 -4.2901 -4.2901 -4.2082 -4.2082 -4.2050 -4.2050 -3.0185 -3.0185 -3.0161 -3.0161 -2.4545 -2.4545 -2.4484 -2.4484 -1.1228 -1.1228 -1.1200 -1.1200 -1.0267 -1.0267 -1.0238 -1.0238 0.0706 0.0706 0.0729 0.0729 0.1589 0.1589 0.1688 0.1688 3.4070 3.4070 3.4151 3.4151 4.0738 4.0738 4.0830 4.0830 4.8478 4.8478 4.8555 4.8555 k = 0.2500 0.5000-0.0000 ( 6558 PWs) bands (ev): -22.6343 -22.6343 -22.6343 -22.6343 -19.1841 -19.1841 -19.1838 -19.1838 -18.7991 -18.7991 -18.7985 -18.7985 -18.3807 -18.3807 -18.3803 -18.3803 -11.9804 -11.9804 -11.9804 -11.9804 -7.7796 -7.7796 -7.7778 -7.7778 -6.9575 -6.9575 -6.9515 -6.9515 -6.3700 -6.3700 -6.3640 -6.3640 -4.2796 -4.2796 -4.2781 -4.2781 -4.2069 -4.2069 -4.2036 -4.2036 -3.0487 -3.0487 -3.0465 -3.0465 -2.4454 -2.4454 -2.4395 -2.4395 -1.0925 -1.0925 -1.0897 -1.0897 -1.0474 -1.0474 -1.0444 -1.0444 0.0735 0.0735 0.0757 0.0757 0.1621 0.1621 0.1720 0.1720 3.3854 3.3854 3.3933 3.3933 4.0636 4.0636 4.0726 4.0726 4.8694 4.8694 4.8775 4.8775 k = 0.2679 0.5000-0.0000 ( 6570 PWs) bands (ev): -22.6341 -22.6341 -22.6341 -22.6341 -19.1851 -19.1851 -19.1848 -19.1848 -18.7986 -18.7986 -18.7980 -18.7980 -18.3805 -18.3805 -18.3802 -18.3802 -11.9800 -11.9800 -11.9800 -11.9800 -7.7809 -7.7809 -7.7792 -7.7792 -6.9593 -6.9593 -6.9534 -6.9534 -6.3674 -6.3674 -6.3616 -6.3616 -4.2677 -4.2677 -4.2663 -4.2663 -4.2052 -4.2052 -4.2019 -4.2019 -3.0811 -3.0811 -3.0792 -3.0792 -2.4307 -2.4307 -2.4249 -2.4249 -1.1286 -1.1286 -1.1260 -1.1260 -1.0043 -1.0043 -1.0012 -1.0012 0.0761 0.0761 0.0783 0.0783 0.1646 0.1646 0.1744 0.1744 3.3637 3.3637 3.3713 3.3713 4.0534 4.0534 4.0621 4.0621 4.8910 4.8910 4.8992 4.8992 k = 0.2857 0.5000-0.0000 ( 6558 PWs) bands (ev): -22.6340 -22.6340 -22.6340 -22.6340 -19.1861 -19.1861 -19.1858 -19.1858 -18.7981 -18.7981 -18.7975 -18.7975 -18.3803 -18.3803 -18.3800 -18.3800 -11.9796 -11.9796 -11.9796 -11.9796 -7.7821 -7.7821 -7.7804 -7.7804 -6.9613 -6.9613 -6.9555 -6.9555 -6.3646 -6.3646 -6.3590 -6.3590 -4.2561 -4.2561 -4.2547 -4.2547 -4.2031 -4.2031 -4.1999 -4.1999 -3.1146 -3.1146 -3.1129 -3.1129 -2.4112 -2.4112 -2.4057 -2.4057 -1.1747 -1.1747 -1.1724 -1.1724 -0.9539 -0.9539 -0.9507 -0.9507 0.0786 0.0786 0.0807 0.0807 0.1663 0.1663 0.1759 0.1759 3.3422 3.3422 3.3494 3.3494 4.0434 4.0434 4.0517 4.0517 4.9120 4.9120 4.9203 4.9203 k = 0.3036 0.5000-0.0000 ( 6556 PWs) bands (ev): -22.6338 -22.6338 -22.6338 -22.6338 -19.1871 -19.1871 -19.1868 -19.1868 -18.7977 -18.7977 -18.7971 -18.7971 -18.3802 -18.3802 -18.3798 -18.3798 -11.9792 -11.9792 -11.9792 -11.9792 -7.7833 -7.7833 -7.7816 -7.7816 -6.9634 -6.9634 -6.9579 -6.9579 -6.3616 -6.3616 -6.3562 -6.3562 -4.2447 -4.2447 -4.2434 -4.2434 -4.2006 -4.2006 -4.1975 -4.1975 -3.1484 -3.1484 -3.1469 -3.1469 -2.3878 -2.3878 -2.3827 -2.3827 -1.2222 -1.2222 -1.2201 -1.2201 -0.9048 -0.9048 -0.9015 -0.9015 0.0808 0.0808 0.0827 0.0827 0.1673 0.1673 0.1766 0.1766 3.3212 3.3212 3.3279 3.3279 4.0338 4.0338 4.0416 4.0416 4.9320 4.9320 4.9400 4.9400 k = 0.3214 0.5000-0.0000 ( 6540 PWs) bands (ev): -22.6337 -22.6337 -22.6337 -22.6337 -19.1880 -19.1880 -19.1877 -19.1877 -18.7972 -18.7972 -18.7966 -18.7966 -18.3800 -18.3800 -18.3797 -18.3797 -11.9788 -11.9788 -11.9788 -11.9788 -7.7843 -7.7843 -7.7827 -7.7827 -6.9655 -6.9655 -6.9604 -6.9604 -6.3584 -6.3584 -6.3533 -6.3533 -4.2339 -4.2339 -4.2326 -4.2326 -4.1979 -4.1979 -4.1948 -4.1948 -3.1816 -3.1816 -3.1804 -3.1804 -2.3614 -2.3614 -2.3566 -2.3566 -1.2701 -1.2701 -1.2682 -1.2682 -0.8580 -0.8580 -0.8547 -0.8547 0.0828 0.0828 0.0846 0.0846 0.1676 0.1676 0.1765 0.1765 3.3009 3.3009 3.3071 3.3071 4.0246 4.0246 4.0318 4.0318 4.9506 4.9506 4.9582 4.9582 k = 0.3393 0.5000-0.0000 ( 6528 PWs) bands (ev): -22.6335 -22.6335 -22.6335 -22.6335 -19.1888 -19.1888 -19.1886 -19.1886 -18.7968 -18.7968 -18.7962 -18.7962 -18.3798 -18.3798 -18.3795 -18.3795 -11.9784 -11.9784 -11.9784 -11.9784 -7.7852 -7.7852 -7.7837 -7.7837 -6.9678 -6.9678 -6.9629 -6.9629 -6.3551 -6.3551 -6.3503 -6.3503 -4.2236 -4.2236 -4.2224 -4.2224 -4.1948 -4.1948 -4.1919 -4.1919 -3.2136 -3.2136 -3.2126 -3.2126 -2.3326 -2.3326 -2.3281 -2.3281 -1.3178 -1.3178 -1.3162 -1.3162 -0.8140 -0.8140 -0.8106 -0.8106 0.0844 0.0844 0.0861 0.0861 0.1672 0.1672 0.1757 0.1757 3.2815 3.2815 3.2873 3.2873 4.0159 4.0159 4.0226 4.0226 4.9677 4.9677 4.9747 4.9747 k = 0.3571 0.5000-0.0000 ( 6544 PWs) bands (ev): -22.6334 -22.6334 -22.6334 -22.6334 -19.1896 -19.1896 -19.1894 -19.1894 -18.7964 -18.7964 -18.7959 -18.7959 -18.3797 -18.3797 -18.3794 -18.3794 -11.9781 -11.9781 -11.9781 -11.9781 -7.7861 -7.7861 -7.7847 -7.7847 -6.9699 -6.9699 -6.9655 -6.9655 -6.3518 -6.3518 -6.3475 -6.3475 -4.2141 -4.2141 -4.2130 -4.2130 -4.1915 -4.1915 -4.1888 -4.1888 -3.2438 -3.2438 -3.2430 -3.2430 -2.3021 -2.3021 -2.2979 -2.2979 -1.3648 -1.3648 -1.3635 -1.3635 -0.7731 -0.7731 -0.7698 -0.7698 0.0858 0.0858 0.0872 0.0872 0.1665 0.1665 0.1743 0.1743 3.2634 3.2634 3.2686 3.2686 4.0080 4.0080 4.0140 4.0140 4.9829 4.9829 4.9892 4.9892 k = 0.3750 0.5000-0.0000 ( 6536 PWs) bands (ev): -22.6332 -22.6332 -22.6332 -22.6332 -19.1904 -19.1904 -19.1902 -19.1902 -18.7960 -18.7960 -18.7955 -18.7955 -18.3795 -18.3795 -18.3793 -18.3793 -11.9778 -11.9778 -11.9777 -11.9777 -7.7868 -7.7868 -7.7855 -7.7855 -6.9720 -6.9720 -6.9680 -6.9680 -6.3486 -6.3486 -6.3447 -6.3447 -4.2055 -4.2055 -4.2044 -4.2044 -4.1880 -4.1880 -4.1857 -4.1857 -3.2717 -3.2717 -3.2711 -3.2711 -2.2705 -2.2705 -2.2668 -2.2668 -1.4107 -1.4107 -1.4096 -1.4096 -0.7357 -0.7357 -0.7326 -0.7326 0.0869 0.0869 0.0880 0.0880 0.1653 0.1653 0.1724 0.1724 3.2469 3.2469 3.2514 3.2514 4.0008 4.0008 4.0061 4.0061 4.9964 4.9964 5.0020 5.0020 k = 0.3929 0.5000-0.0000 ( 6534 PWs) bands (ev): -22.6331 -22.6331 -22.6331 -22.6331 -19.1910 -19.1910 -19.1908 -19.1908 -18.7956 -18.7956 -18.7952 -18.7952 -18.3794 -18.3794 -18.3792 -18.3792 -11.9775 -11.9775 -11.9775 -11.9775 -7.7874 -7.7874 -7.7863 -7.7863 -6.9739 -6.9739 -6.9704 -6.9704 -6.3456 -6.3456 -6.3422 -6.3422 -4.1980 -4.1980 -4.1969 -4.1969 -4.1844 -4.1844 -4.1825 -4.1825 -3.2970 -3.2970 -3.2965 -3.2965 -2.2387 -2.2387 -2.2354 -2.2354 -1.4547 -1.4547 -1.4538 -1.4538 -0.7022 -0.7022 -0.6993 -0.6993 0.0876 0.0876 0.0886 0.0886 0.1640 0.1640 0.1703 0.1703 3.2320 3.2320 3.2360 3.2360 3.9945 3.9945 3.9991 3.9991 5.0082 5.0082 5.0130 5.0130 k = 0.4107 0.5000-0.0000 ( 6536 PWs) bands (ev): -22.6330 -22.6330 -22.6330 -22.6330 -19.1916 -19.1916 -19.1914 -19.1914 -18.7953 -18.7953 -18.7950 -18.7950 -18.3793 -18.3793 -18.3791 -18.3791 -11.9772 -11.9772 -11.9772 -11.9772 -7.7878 -7.7878 -7.7869 -7.7869 -6.9755 -6.9755 -6.9726 -6.9726 -6.3429 -6.3429 -6.3400 -6.3400 -4.1916 -4.1916 -4.1905 -4.1905 -4.1808 -4.1808 -4.1793 -4.1793 -3.3191 -3.3191 -3.3187 -3.3187 -2.2075 -2.2075 -2.2046 -2.2046 -1.4960 -1.4960 -1.4954 -1.4954 -0.6729 -0.6729 -0.6703 -0.6703 0.0881 0.0881 0.0888 0.0888 0.1627 0.1627 0.1681 0.1681 3.2191 3.2191 3.2224 3.2224 3.9891 3.9891 3.9930 3.9930 5.0182 5.0182 5.0222 5.0222 k = 0.4286 0.5000-0.0000 ( 6534 PWs) bands (ev): -22.6330 -22.6330 -22.6330 -22.6330 -19.1920 -19.1920 -19.1919 -19.1919 -18.7951 -18.7951 -18.7948 -18.7948 -18.3792 -18.3792 -18.3790 -18.3790 -11.9770 -11.9770 -11.9770 -11.9770 -7.7882 -7.7882 -7.7874 -7.7874 -6.9769 -6.9769 -6.9745 -6.9745 -6.3404 -6.3404 -6.3381 -6.3381 -4.1866 -4.1866 -4.1855 -4.1855 -4.1773 -4.1773 -4.1763 -4.1763 -3.3377 -3.3377 -3.3374 -3.3374 -2.1782 -2.1782 -2.1758 -2.1758 -1.5335 -1.5335 -1.5331 -1.5331 -0.6483 -0.6483 -0.6461 -0.6461 0.0883 0.0883 0.0887 0.0887 0.1616 0.1616 0.1659 0.1659 3.2084 3.2084 3.2110 3.2110 3.9847 3.9847 3.9878 3.9878 5.0264 5.0264 5.0296 5.0296 k = 0.4464 0.5000-0.0000 ( 6534 PWs) bands (ev): -22.6329 -22.6329 -22.6329 -22.6329 -19.1924 -19.1924 -19.1923 -19.1923 -18.7949 -18.7949 -18.7947 -18.7947 -18.3791 -18.3791 -18.3790 -18.3790 -11.9769 -11.9769 -11.9769 -11.9769 -7.7885 -7.7885 -7.7879 -7.7879 -6.9780 -6.9780 -6.9762 -6.9762 -6.3384 -6.3384 -6.3367 -6.3367 -4.1828 -4.1828 -4.1818 -4.1818 -4.1741 -4.1741 -4.1735 -4.1735 -3.3525 -3.3525 -3.3524 -3.3524 -2.1521 -2.1521 -2.1503 -2.1503 -1.5658 -1.5658 -1.5655 -1.5655 -0.6286 -0.6286 -0.6268 -0.6268 0.0883 0.0883 0.0885 0.0885 0.1606 0.1606 0.1639 0.1639 3.1999 3.1999 3.2019 3.2019 3.9813 3.9813 3.9836 3.9836 5.0329 5.0329 5.0353 5.0353 k = 0.4643 0.5000-0.0000 ( 6526 PWs) bands (ev): -22.6328 -22.6328 -22.6328 -22.6328 -19.1926 -19.1926 -19.1926 -19.1926 -18.7947 -18.7947 -18.7946 -18.7946 -18.3790 -18.3790 -18.3789 -18.3789 -11.9767 -11.9767 -11.9767 -11.9767 -7.7886 -7.7886 -7.7882 -7.7882 -6.9787 -6.9787 -6.9774 -6.9774 -6.3369 -6.3369 -6.3357 -6.3357 -4.1801 -4.1801 -4.1794 -4.1794 -4.1715 -4.1715 -4.1712 -4.1712 -3.3633 -3.3633 -3.3632 -3.3632 -2.1312 -2.1312 -2.1299 -2.1299 -1.5910 -1.5910 -1.5909 -1.5909 -0.6142 -0.6142 -0.6130 -0.6130 0.0882 0.0882 0.0883 0.0883 0.1601 0.1601 0.1623 0.1623 3.1938 3.1938 3.1952 3.1952 3.9789 3.9789 3.9805 3.9805 5.0376 5.0376 5.0392 5.0392 k = 0.4821 0.5000-0.0000 ( 6526 PWs) bands (ev): -22.6328 -22.6328 -22.6328 -22.6328 -19.1928 -19.1928 -19.1928 -19.1928 -18.7946 -18.7946 -18.7945 -18.7945 -18.3790 -18.3790 -18.3789 -18.3789 -11.9767 -11.9767 -11.9767 -11.9767 -7.7887 -7.7887 -7.7885 -7.7885 -6.9790 -6.9790 -6.9784 -6.9784 -6.3358 -6.3358 -6.3352 -6.3352 -4.1785 -4.1785 -4.1781 -4.1781 -4.1699 -4.1699 -4.1697 -4.1697 -3.3699 -3.3699 -3.3698 -3.3698 -2.1174 -2.1174 -2.1168 -2.1168 -1.6072 -1.6072 -1.6072 -1.6072 -0.6053 -0.6053 -0.6047 -0.6047 0.0881 0.0881 0.0881 0.0881 0.1599 0.1599 0.1610 0.1610 3.1903 3.1903 3.1910 3.1910 3.9777 3.9777 3.9785 3.9785 5.0406 5.0406 5.0414 5.0414 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -22.6328 -22.6328 -22.6328 -22.6328 -19.1928 -19.1928 -19.1928 -19.1928 -18.7945 -18.7945 -18.7945 -18.7945 -18.3789 -18.3789 -18.3789 -18.3789 -11.9766 -11.9766 -11.9766 -11.9766 -7.7886 -7.7886 -7.7886 -7.7886 -6.9789 -6.9789 -6.9789 -6.9789 -6.3352 -6.3352 -6.3352 -6.3352 -4.1778 -4.1778 -4.1778 -4.1778 -4.1692 -4.1692 -4.1692 -4.1692 -3.3720 -3.3720 -3.3720 -3.3720 -2.1124 -2.1124 -2.1124 -2.1124 -1.6129 -1.6129 -1.6129 -1.6129 -0.6021 -0.6021 -0.6021 -0.6021 0.0880 0.0880 0.0880 0.0880 0.1602 0.1602 0.1602 0.1602 3.1893 3.1893 3.1893 3.1893 3.9775 3.9775 3.9775 3.9775 5.0419 5.0419 5.0419 5.0419 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -22.6328 -22.6328 -22.6328 -22.6328 -19.1928 -19.1928 -19.1928 -19.1928 -18.7945 -18.7945 -18.7945 -18.7945 -18.3789 -18.3789 -18.3789 -18.3789 -11.9766 -11.9766 -11.9766 -11.9766 -7.7886 -7.7886 -7.7886 -7.7886 -6.9789 -6.9789 -6.9789 -6.9789 -6.3352 -6.3352 -6.3352 -6.3352 -4.1778 -4.1778 -4.1778 -4.1778 -4.1692 -4.1692 -4.1692 -4.1692 -3.3720 -3.3720 -3.3720 -3.3720 -2.1124 -2.1124 -2.1124 -2.1124 -1.6129 -1.6129 -1.6129 -1.6129 -0.6021 -0.6021 -0.6021 -0.6021 0.0880 0.0880 0.0880 0.0880 0.1602 0.1602 0.1602 0.1602 3.1893 3.1893 3.1893 3.1893 3.9775 3.9775 3.9775 3.9775 5.0419 5.0419 5.0419 5.0419 k = 0.4875 0.4875-0.0000 ( 6526 PWs) bands (ev): -22.6330 -22.6330 -22.6326 -22.6326 -19.1928 -19.1928 -19.1927 -19.1927 -18.7951 -18.7951 -18.7940 -18.7940 -18.3790 -18.3790 -18.3789 -18.3789 -11.9781 -11.9781 -11.9753 -11.9753 -7.7888 -7.7888 -7.7884 -7.7884 -6.9799 -6.9799 -6.9775 -6.9775 -6.3359 -6.3359 -6.3351 -6.3351 -4.1790 -4.1790 -4.1776 -4.1776 -4.1715 -4.1715 -4.1680 -4.1680 -3.3700 -3.3700 -3.3697 -3.3697 -2.1215 -2.1215 -2.1124 -2.1124 -1.6139 -1.6139 -1.6009 -1.6009 -0.6054 -0.6054 -0.6045 -0.6045 0.0858 0.0858 0.0903 0.0903 0.1582 0.1582 0.1627 0.1627 3.1900 3.1900 3.1912 3.1912 3.9766 3.9766 3.9795 3.9795 5.0398 5.0398 5.0423 5.0423 k = 0.4750 0.4750-0.0000 ( 6520 PWs) bands (ev): -22.6336 -22.6336 -22.6320 -22.6320 -19.1927 -19.1927 -19.1925 -19.1925 -18.7969 -18.7969 -18.7924 -18.7924 -18.3790 -18.3790 -18.3789 -18.3789 -11.9823 -11.9823 -11.9711 -11.9711 -7.7892 -7.7892 -7.7876 -7.7876 -6.9828 -6.9828 -6.9734 -6.9734 -6.3375 -6.3375 -6.3350 -6.3350 -4.1824 -4.1824 -4.1782 -4.1782 -4.1769 -4.1769 -4.1645 -4.1645 -3.3641 -3.3641 -3.3628 -3.3628 -2.1462 -2.1462 -2.1126 -2.1126 -1.6169 -1.6169 -1.5675 -1.5675 -0.6147 -0.6147 -0.6118 -0.6118 0.0793 0.0793 0.0971 0.0971 0.1523 0.1523 0.1699 0.1699 3.1923 3.1923 3.1966 3.1966 3.9742 3.9742 3.9851 3.9851 5.0340 5.0340 5.0432 5.0432 k = 0.4625 0.4625-0.0000 ( 6548 PWs) bands (ev): -22.6347 -22.6347 -22.6311 -22.6311 -19.1926 -19.1926 -19.1921 -19.1921 -18.7999 -18.7999 -18.7896 -18.7896 -18.3791 -18.3791 -18.3790 -18.3790 -11.9894 -11.9894 -11.9643 -11.9643 -7.7899 -7.7899 -7.7864 -7.7864 -6.9875 -6.9875 -6.9667 -6.9667 -6.3402 -6.3402 -6.3350 -6.3350 -4.1891 -4.1891 -4.1881 -4.1881 -4.1758 -4.1758 -4.1587 -4.1587 -3.3543 -3.3543 -3.3515 -3.3515 -2.1813 -2.1813 -2.1129 -2.1129 -1.6219 -1.6219 -1.5179 -1.5179 -0.6299 -0.6299 -0.6237 -0.6237 0.0683 0.0683 0.1080 0.1080 0.1426 0.1426 0.1814 0.1814 3.1962 3.1962 3.2054 3.2054 3.9699 3.9699 3.9942 3.9942 5.0246 5.0246 5.0448 5.0448 k = 0.4500 0.4500-0.0000 ( 6542 PWs) bands (ev): -22.6361 -22.6361 -22.6298 -22.6298 -19.1924 -19.1924 -19.1916 -19.1916 -18.8040 -18.8040 -18.7858 -18.7858 -18.3792 -18.3792 -18.3790 -18.3790 -11.9993 -11.9993 -11.9547 -11.9547 -7.7907 -7.7907 -7.7847 -7.7847 -6.9942 -6.9942 -6.9576 -6.9576 -6.3438 -6.3438 -6.3350 -6.3350 -4.2037 -4.2037 -4.1961 -4.1961 -4.1740 -4.1740 -4.1505 -4.1505 -3.3407 -3.3407 -3.3363 -3.3363 -2.2218 -2.2218 -2.1132 -2.1132 -1.6288 -1.6288 -1.4570 -1.4570 -0.6503 -0.6503 -0.6398 -0.6398 0.0532 0.0532 0.1207 0.1207 0.1311 0.1311 0.1969 0.1969 3.2018 3.2018 3.2175 3.2175 3.9640 3.9640 4.0064 4.0064 5.0120 5.0120 5.0473 5.0473 k = 0.4375 0.4375-0.0000 ( 6538 PWs) bands (ev): -22.6379 -22.6379 -22.6281 -22.6281 -19.1922 -19.1922 -19.1909 -19.1909 -18.8093 -18.8093 -18.7810 -18.7810 -18.3793 -18.3793 -18.3790 -18.3790 -12.0118 -12.0118 -11.9424 -11.9424 -7.7915 -7.7915 -7.7826 -7.7826 -7.0026 -7.0026 -6.9462 -6.9462 -6.3485 -6.3485 -6.3351 -6.3351 -4.2216 -4.2216 -4.2066 -4.2066 -4.1715 -4.1715 -4.1401 -4.1401 -3.3234 -3.3234 -3.3176 -3.3176 -2.2641 -2.2641 -2.1137 -2.1137 -1.6376 -1.6376 -1.3885 -1.3885 -0.6753 -0.6753 -0.6595 -0.6595 0.0339 0.0339 0.1098 0.1098 0.1426 0.1426 0.2157 0.2157 3.2092 3.2092 3.2328 3.2328 3.9562 3.9562 4.0211 4.0211 4.9966 4.9967 5.0509 5.0509 k = 0.4250 0.4250-0.0000 ( 6540 PWs) bands (ev): -22.6401 -22.6401 -22.6261 -22.6261 -19.1919 -19.1919 -19.1901 -19.1901 -18.8156 -18.8156 -18.7750 -18.7750 -18.3795 -18.3795 -18.3791 -18.3791 -12.0269 -12.0269 -11.9276 -11.9276 -7.7923 -7.7923 -7.7799 -7.7799 -7.0127 -7.0127 -6.9328 -6.9328 -6.3541 -6.3541 -6.3354 -6.3354 -4.2425 -4.2425 -4.2195 -4.2195 -4.1682 -4.1682 -4.1275 -4.1275 -3.3027 -3.3027 -3.2958 -3.2958 -2.3057 -2.3057 -2.1144 -2.1144 -1.6482 -1.6482 -1.3146 -1.3146 -0.7043 -0.7043 -0.6823 -0.6823 0.0108 0.0108 0.0886 0.0886 0.1634 0.1634 0.2371 0.2371 3.2186 3.2186 3.2509 3.2509 3.9466 3.9466 4.0376 4.0376 4.9790 4.9790 5.0557 5.0557 k = 0.4125 0.4125-0.0000 ( 6552 PWs) bands (ev): -22.6426 -22.6426 -22.6238 -22.6238 -19.1916 -19.1916 -19.1892 -19.1892 -18.8230 -18.8230 -18.7681 -18.7681 -18.3796 -18.3796 -18.3791 -18.3791 -12.0444 -12.0444 -11.9102 -11.9102 -7.7930 -7.7930 -7.7769 -7.7769 -7.0244 -7.0244 -6.9176 -6.9176 -6.3605 -6.3605 -6.3360 -6.3360 -4.2657 -4.2657 -4.2350 -4.2350 -4.1638 -4.1638 -4.1127 -4.1127 -3.2785 -3.2785 -3.2714 -3.2714 -2.3452 -2.3452 -2.1152 -2.1152 -1.6604 -1.6604 -1.2370 -1.2370 -0.7368 -0.7368 -0.7078 -0.7078 -0.0160 -0.0160 0.0634 0.0634 0.1868 0.1868 0.2607 0.2607 3.2302 3.2302 3.2716 3.2716 3.9351 3.9351 4.0549 4.0549 4.9594 4.9594 5.0620 5.0620 k = 0.4000 0.4000-0.0000 ( 6552 PWs) bands (ev): -22.6455 -22.6455 -22.6211 -22.6211 -19.1913 -19.1913 -19.1883 -19.1883 -18.8314 -18.8314 -18.7601 -18.7601 -18.3798 -18.3798 -18.3792 -18.3792 -12.0644 -12.0644 -11.8903 -11.8903 -7.7934 -7.7934 -7.7734 -7.7734 -7.0375 -7.0375 -6.9010 -6.9010 -6.3678 -6.3678 -6.3369 -6.3369 -4.2909 -4.2909 -4.2529 -4.2529 -4.1581 -4.1581 -4.0959 -4.0959 -3.2513 -3.2513 -3.2449 -3.2449 -2.3814 -2.3814 -2.1162 -2.1162 -1.6742 -1.6742 -1.1565 -1.1565 -0.7720 -0.7720 -0.7354 -0.7354 -0.0463 -0.0463 0.0345 0.0345 0.2122 0.2122 0.2860 0.2860 3.2439 3.2439 3.2946 3.2946 3.9216 3.9216 4.0720 4.0720 4.9383 4.9383 5.0696 5.0697 k = 0.3875 0.3875-0.0000 ( 6550 PWs) bands (ev): -22.6488 -22.6488 -22.6180 -22.6180 -19.1909 -19.1909 -19.1873 -19.1873 -18.8408 -18.8408 -18.7511 -18.7511 -18.3800 -18.3800 -18.3792 -18.3792 -12.0865 -12.0865 -11.8681 -11.8681 -7.7934 -7.7934 -7.7694 -7.7694 -7.0521 -7.0521 -6.8832 -6.8832 -6.3758 -6.3758 -6.3383 -6.3383 -4.3176 -4.3176 -4.2734 -4.2734 -4.1510 -4.1510 -4.0771 -4.0771 -3.2210 -3.2210 -3.2167 -3.2167 -2.4138 -2.4138 -2.1174 -2.1174 -1.6895 -1.6895 -1.0741 -1.0741 -0.8096 -0.8096 -0.7648 -0.7648 -0.0797 -0.0797 0.0019 0.0019 0.2391 0.2391 0.3125 0.3125 3.2600 3.2600 3.3195 3.3195 3.9062 3.9062 4.0873 4.0873 4.9158 4.9158 5.0327 5.0328 k = 0.3750 0.3750-0.0000 ( 6540 PWs) bands (ev): -22.6523 -22.6523 -22.6147 -22.6147 -19.1904 -19.1904 -19.1863 -19.1863 -18.8511 -18.8511 -18.7411 -18.7411 -18.3802 -18.3802 -18.3793 -18.3793 -12.1106 -12.1106 -11.8436 -11.8436 -7.7930 -7.7930 -7.7651 -7.7651 -7.0680 -7.0680 -6.8645 -6.8645 -6.3845 -6.3845 -6.3403 -6.3403 -4.3455 -4.3455 -4.2963 -4.2963 -4.1423 -4.1423 -4.0565 -4.0565 -3.1881 -3.1881 -3.1869 -3.1869 -2.4417 -2.4417 -2.1189 -2.1189 -1.7060 -1.7060 -0.9903 -0.9903 -0.8490 -0.8490 -0.7957 -0.7957 -0.1160 -0.1160 -0.0341 -0.0341 0.2673 0.2673 0.3398 0.3398 3.2784 3.2784 3.3459 3.3459 3.8889 3.8889 4.0993 4.0993 4.8922 4.8922 4.9797 4.9797 k = 0.3625 0.3625-0.0000 ( 6554 PWs) bands (ev): -22.6561 -22.6561 -22.6111 -22.6111 -19.1899 -19.1899 -19.1853 -19.1853 -18.8622 -18.8622 -18.7302 -18.7302 -18.3804 -18.3804 -18.3793 -18.3793 -12.1367 -12.1367 -11.8169 -11.8169 -7.7920 -7.7920 -7.7604 -7.7604 -7.0851 -7.0851 -6.8452 -6.8452 -6.3938 -6.3938 -6.3429 -6.3429 -4.3743 -4.3743 -4.3214 -4.3214 -4.1318 -4.1318 -4.0340 -4.0340 -3.1562 -3.1562 -3.1523 -3.1523 -2.4650 -2.4650 -2.1206 -2.1206 -1.7238 -1.7238 -0.9059 -0.9059 -0.8896 -0.8896 -0.8277 -0.8277 -0.1549 -0.1549 -0.0734 -0.0734 0.2963 0.2963 0.3677 0.3677 3.2990 3.2990 3.3735 3.3735 3.8697 3.8697 4.1062 4.1062 4.8677 4.8677 4.9261 4.9261 k = 0.3500 0.3500-0.0000 ( 6548 PWs) bands (ev): -22.6601 -22.6601 -22.6073 -22.6073 -19.1894 -19.1894 -19.1843 -19.1843 -18.8741 -18.8741 -18.7184 -18.7184 -18.3805 -18.3805 -18.3794 -18.3794 -12.1644 -12.1644 -11.7882 -11.7882 -7.7903 -7.7903 -7.7554 -7.7554 -7.1032 -7.1032 -6.8257 -6.8257 -6.4036 -6.4036 -6.3463 -6.3463 -4.4036 -4.4036 -4.3487 -4.3487 -4.1194 -4.1194 -4.0099 -4.0099 -3.1246 -3.1246 -3.1144 -3.1144 -2.4835 -2.4835 -2.1227 -2.1227 -1.7425 -1.7425 -0.9323 -0.9323 -0.8606 -0.8606 -0.8199 -0.8199 -0.1962 -0.1962 -0.1158 -0.1158 0.3261 0.3261 0.3959 0.3959 3.3218 3.3218 3.4018 3.4018 3.8487 3.8487 4.1058 4.1058 4.8420 4.8420 4.8726 4.8726 k = 0.3375 0.3375-0.0000 ( 6544 PWs) bands (ev): -22.6643 -22.6643 -22.6032 -22.6032 -19.1889 -19.1889 -19.1833 -19.1833 -18.8867 -18.8867 -18.7059 -18.7059 -18.3807 -18.3807 -18.3795 -18.3795 -12.1936 -12.1936 -11.7576 -11.7576 -7.7881 -7.7881 -7.7500 -7.7500 -7.1223 -7.1223 -6.8062 -6.8062 -6.4138 -6.4138 -6.3504 -6.3504 -4.4333 -4.4333 -4.3778 -4.3778 -4.1049 -4.1049 -3.9842 -3.9842 -3.0923 -3.0923 -3.0742 -3.0742 -2.4972 -2.4972 -2.1251 -2.1251 -1.7622 -1.7622 -0.9754 -0.9754 -0.8941 -0.8941 -0.7344 -0.7344 -0.2394 -0.2394 -0.1613 -0.1613 0.3564 0.3564 0.4243 0.4243 3.3465 3.3465 3.4303 3.4303 3.8261 3.8261 4.0966 4.0966 4.8115 4.8115 4.8233 4.8233 k = 0.3250 0.3250-0.0000 ( 6540 PWs) bands (ev): -22.6688 -22.6688 -22.5988 -22.5988 -19.1883 -19.1883 -19.1824 -19.1824 -18.8998 -18.8998 -18.6925 -18.6925 -18.3809 -18.3809 -18.3796 -18.3796 -12.2242 -12.2242 -11.7252 -11.7252 -7.7851 -7.7851 -7.7444 -7.7444 -7.1423 -7.1423 -6.7869 -6.7869 -6.4244 -6.4244 -6.3555 -6.3555 -4.4632 -4.4632 -4.4085 -4.4085 -4.0882 -4.0882 -3.9570 -3.9570 -3.0595 -3.0595 -3.0321 -3.0321 -2.5061 -2.5061 -2.1280 -2.1280 -1.7826 -1.7826 -1.0193 -1.0193 -0.9280 -0.9280 -0.6492 -0.6492 -0.2839 -0.2839 -0.2095 -0.2095 0.3870 0.3870 0.4527 0.4527 3.3727 3.3727 3.4587 3.4587 3.8021 3.8021 4.0775 4.0775 4.7621 4.7621 4.7928 4.7928 k = 0.3125 0.3125-0.0000 ( 6546 PWs) bands (ev): -22.6734 -22.6734 -22.5943 -22.5943 -19.1877 -19.1877 -19.1815 -19.1815 -18.9135 -18.9135 -18.6785 -18.6785 -18.3810 -18.3810 -18.3797 -18.3797 -12.2558 -12.2558 -11.6912 -11.6912 -7.7814 -7.7814 -7.7385 -7.7385 -7.1631 -7.1631 -6.7681 -6.7681 -6.4352 -6.4352 -6.3615 -6.3615 -4.4931 -4.4931 -4.4405 -4.4405 -4.0692 -4.0692 -3.9284 -3.9284 -3.0264 -3.0264 -2.9883 -2.9883 -2.5104 -2.5104 -2.1313 -2.1313 -1.8035 -1.8035 -1.0637 -1.0637 -0.9622 -0.9622 -0.5655 -0.5655 -0.3289 -0.3289 -0.2603 -0.2603 0.4177 0.4177 0.4809 0.4809 3.4000 3.4000 3.4864 3.4864 3.7767 3.7767 4.0484 4.0484 4.7093 4.7093 4.7659 4.7659 k = 0.3000 0.3000-0.0000 ( 6544 PWs) bands (ev): -22.6781 -22.6781 -22.5896 -22.5896 -19.1871 -19.1871 -19.1807 -19.1807 -18.9277 -18.9277 -18.6638 -18.6638 -18.3811 -18.3811 -18.3798 -18.3798 -12.2884 -12.2884 -11.6557 -11.6557 -7.7769 -7.7769 -7.7324 -7.7324 -7.1845 -7.1845 -6.7500 -6.7500 -6.4462 -6.4462 -6.3685 -6.3685 -4.5227 -4.5227 -4.4734 -4.4734 -4.0478 -4.0478 -3.8987 -3.8987 -2.9931 -2.9931 -2.9430 -2.9430 -2.5103 -2.5103 -2.1352 -2.1352 -1.8250 -1.8250 -1.1083 -1.1083 -0.9964 -0.9964 -0.4882 -0.4882 -0.3691 -0.3691 -0.3135 -0.3135 0.4484 0.4484 0.5089 0.5089 3.4275 3.4275 3.5129 3.5129 3.7501 3.7501 4.0109 4.0109 4.6571 4.6571 4.7391 4.7391 k = 0.2875 0.2875-0.0000 ( 6554 PWs) bands (ev): -22.6829 -22.6829 -22.5848 -22.5848 -19.1865 -19.1865 -19.1799 -19.1799 -18.9421 -18.9421 -18.6487 -18.6487 -18.3813 -18.3813 -18.3798 -18.3798 -12.3216 -12.3216 -11.6190 -11.6190 -7.7718 -7.7718 -7.7260 -7.7260 -7.2066 -7.2066 -6.7327 -6.7327 -6.4574 -6.4574 -6.3765 -6.3765 -4.5521 -4.5521 -4.5068 -4.5068 -4.0240 -4.0240 -3.8677 -3.8677 -2.9598 -2.9598 -2.8963 -2.8963 -2.5059 -2.5059 -2.1396 -2.1396 -1.8467 -1.8467 -1.1532 -1.1532 -1.0305 -1.0305 -0.4583 -0.4583 -0.3689 -0.3689 -0.3636 -0.3636 0.4789 0.4789 0.5365 0.5365 3.4539 3.4539 3.5375 3.5375 3.7226 3.7226 3.9673 3.9673 4.6061 4.6061 4.7124 4.7124 k = 0.2750 0.2750-0.0000 ( 6564 PWs) bands (ev): -22.6878 -22.6878 -22.5798 -22.5798 -19.1859 -19.1859 -19.1793 -19.1793 -18.9569 -18.9569 -18.6330 -18.6330 -18.3814 -18.3814 -18.3799 -18.3799 -12.3554 -12.3554 -11.5811 -11.5811 -7.7660 -7.7660 -7.7195 -7.7195 -7.2292 -7.2292 -6.7166 -6.7166 -6.4686 -6.4686 -6.3855 -6.3855 -4.5810 -4.5810 -4.5404 -4.5404 -3.9978 -3.9978 -3.8358 -3.8358 -2.9265 -2.9265 -2.8487 -2.8487 -2.4977 -2.4977 -2.1446 -2.1446 -1.8685 -1.8685 -1.1980 -1.1980 -1.0643 -1.0643 -0.4952 -0.4952 -0.4260 -0.4260 -0.2932 -0.2932 0.5093 0.5093 0.5637 0.5637 3.4770 3.4770 3.5598 3.5598 3.6944 3.6944 3.9215 3.9215 4.5569 4.5569 4.6857 4.6857 k = 0.2625 0.2625-0.0000 ( 6560 PWs) bands (ev): -22.6927 -22.6927 -22.5747 -22.5747 -19.1852 -19.1852 -19.1787 -19.1787 -18.9718 -18.9718 -18.6171 -18.6171 -18.3814 -18.3814 -18.3800 -18.3800 -12.3894 -12.3894 -11.5423 -11.5423 -7.7595 -7.7595 -7.7129 -7.7129 -7.2521 -7.2521 -6.7015 -6.7015 -6.4798 -6.4798 -6.3955 -6.3955 -4.6093 -4.6093 -4.5738 -4.5738 -3.9691 -3.9691 -3.8030 -3.8030 -2.8934 -2.8934 -2.8002 -2.8002 -2.4858 -2.4858 -2.1504 -2.1504 -1.8903 -1.8903 -1.2427 -1.2427 -1.0977 -1.0977 -0.5439 -0.5439 -0.4848 -0.4848 -0.2126 -0.2126 0.5392 0.5392 0.5904 0.5904 3.4931 3.4931 3.5789 3.5789 3.6656 3.6656 3.8788 3.8788 4.5102 4.5102 4.6593 4.6593 k = 0.2500 0.2500-0.0000 ( 6568 PWs) bands (ev): -22.6977 -22.6977 -22.5696 -22.5696 -19.1846 -19.1846 -19.1781 -19.1781 -18.9868 -18.9868 -18.6008 -18.6008 -18.3815 -18.3815 -18.3801 -18.3801 -12.4236 -12.4236 -11.5029 -11.5029 -7.7525 -7.7525 -7.7062 -7.7062 -7.2755 -7.2755 -6.6878 -6.6878 -6.4909 -6.4909 -6.4065 -6.4065 -4.6369 -4.6369 -4.6067 -4.6067 -3.9380 -3.9380 -3.7694 -3.7694 -2.8604 -2.8604 -2.7513 -2.7513 -2.4705 -2.4705 -2.1569 -2.1569 -1.9119 -1.9119 -1.2871 -1.2871 -1.1305 -1.1305 -0.5954 -0.5954 -0.5450 -0.5450 -0.1310 -0.1310 0.5687 0.5687 0.6165 0.6165 3.4966 3.4966 3.5943 3.5943 3.6365 3.6365 3.8460 3.8460 4.4666 4.4666 4.6330 4.6330 k = 0.2375 0.2375-0.0000 ( 6556 PWs) bands (ev): -22.7026 -22.7026 -22.5645 -22.5645 -19.1839 -19.1839 -19.1777 -19.1777 -19.0017 -19.0017 -18.5845 -18.5845 -18.3816 -18.3816 -18.3802 -18.3802 -12.4576 -12.4576 -11.4629 -11.4629 -7.7449 -7.7449 -7.6994 -7.6994 -7.2990 -7.2990 -6.6753 -6.6753 -6.5018 -6.5018 -6.4184 -6.4184 -4.6638 -4.6638 -4.6388 -4.6388 -3.9046 -3.9046 -3.7351 -3.7351 -2.8276 -2.8276 -2.7022 -2.7022 -2.4521 -2.4521 -2.1643 -2.1643 -1.9332 -1.9332 -1.3311 -1.3311 -1.1625 -1.1625 -0.6480 -0.6480 -0.6063 -0.6063 -0.0500 -0.0500 0.5977 0.5977 0.6420 0.6420 3.4818 3.4818 3.6051 3.6051 3.6073 3.6073 3.8302 3.8302 4.4267 4.4267 4.6071 4.6071 k = 0.2250 0.2250-0.0000 ( 6564 PWs) bands (ev): -22.7074 -22.7074 -22.5593 -22.5593 -19.1833 -19.1833 -19.1773 -19.1773 -19.0166 -19.0166 -18.5680 -18.5680 -18.3816 -18.3816 -18.3803 -18.3803 -12.4913 -12.4913 -11.4227 -11.4227 -7.7368 -7.7368 -7.6927 -7.6927 -7.3228 -7.3228 -6.6642 -6.6642 -6.5125 -6.5125 -6.4310 -6.4310 -4.6897 -4.6897 -4.6698 -4.6698 -3.8689 -3.8689 -3.7004 -3.7004 -2.7952 -2.7952 -2.6533 -2.6533 -2.4309 -2.4309 -2.1725 -2.1725 -1.9538 -1.9538 -1.3746 -1.3746 -1.1937 -1.1937 -0.7014 -0.7014 -0.6685 -0.6685 0.0298 0.0298 0.6259 0.6259 0.6669 0.6669 3.4475 3.4475 3.5782 3.5782 3.6108 3.6108 3.8332 3.8332 4.3913 4.3913 4.5816 4.5816 k = 0.2125 0.2125-0.0000 ( 6568 PWs) bands (ev): -22.7122 -22.7122 -22.5542 -22.5542 -19.1826 -19.1826 -19.1770 -19.1770 -19.0312 -19.0312 -18.5517 -18.5517 -18.3817 -18.3817 -18.3804 -18.3804 -12.5244 -12.5244 -11.3824 -11.3824 -7.7283 -7.7283 -7.6860 -7.6860 -7.3466 -7.3466 -6.6545 -6.6545 -6.5229 -6.5229 -6.4444 -6.4444 -4.7148 -4.7148 -4.6995 -4.6995 -3.8312 -3.8312 -3.6653 -3.6653 -2.7631 -2.7631 -2.6051 -2.6051 -2.4072 -2.4072 -2.1816 -2.1816 -1.9737 -1.9737 -1.4175 -1.4175 -1.2238 -1.2238 -0.7551 -0.7551 -0.7311 -0.7311 0.1082 0.1082 0.6534 0.6534 0.6909 0.6909 3.3982 3.3982 3.5493 3.5493 3.6108 3.6108 3.8513 3.8513 4.3610 4.3610 4.5566 4.5566 k = 0.2000 0.2000-0.0000 ( 6565 PWs) bands (ev): -22.7169 -22.7169 -22.5492 -22.5492 -19.1820 -19.1820 -19.1767 -19.1767 -19.0456 -19.0456 -18.5355 -18.5355 -18.3817 -18.3817 -18.3805 -18.3805 -12.5569 -12.5569 -11.3424 -11.3424 -7.7195 -7.7195 -7.6793 -7.6793 -7.3703 -7.3703 -6.6461 -6.6461 -6.5330 -6.5330 -6.4584 -6.4584 -4.7388 -4.7388 -4.7278 -4.7278 -3.7915 -3.7915 -3.6300 -3.6300 -2.7315 -2.7315 -2.5580 -2.5580 -2.3811 -2.3811 -2.1917 -2.1917 -1.9924 -1.9924 -1.4597 -1.4597 -1.2527 -1.2527 -0.8090 -0.8090 -0.7940 -0.7940 0.1849 0.1849 0.6800 0.6800 0.7142 0.7142 3.3397 3.3397 3.5210 3.5210 3.6048 3.6048 3.8791 3.8791 4.3360 4.3360 4.5323 4.5323 k = 0.1875 0.1875-0.0000 ( 6573 PWs) bands (ev): -22.7214 -22.7214 -22.5442 -22.5442 -19.1814 -19.1814 -19.1765 -19.1765 -19.0596 -19.0596 -18.5196 -18.5196 -18.3817 -18.3817 -18.3806 -18.3806 -12.5885 -12.5885 -11.3028 -11.3028 -7.7105 -7.7105 -7.6728 -7.6728 -7.3938 -7.3938 -6.6390 -6.6390 -6.5428 -6.5428 -6.4727 -6.4727 -4.7618 -4.7618 -4.7543 -4.7543 -3.7502 -3.7502 -3.5947 -3.5947 -2.7003 -2.7003 -2.5127 -2.5127 -2.3529 -2.3529 -2.2028 -2.2028 -2.0096 -2.0096 -1.5011 -1.5011 -1.2803 -1.2803 -0.8629 -0.8629 -0.8567 -0.8567 0.2595 0.2595 0.7056 0.7056 0.7367 0.7367 3.2765 3.2765 3.4932 3.4932 3.5928 3.5928 3.9126 3.9126 4.3166 4.3166 4.5088 4.5088 k = 0.1750 0.1750-0.0000 ( 6581 PWs) bands (ev): -22.7258 -22.7258 -22.5394 -22.5394 -19.1808 -19.1808 -19.1763 -19.1763 -19.0731 -19.0731 -18.5041 -18.5041 -18.3817 -18.3817 -18.3806 -18.3806 -12.6189 -12.6189 -11.2639 -11.2639 -7.7013 -7.7013 -7.6665 -7.6665 -7.4171 -7.4171 -6.6332 -6.6332 -6.5521 -6.5521 -6.4873 -6.4873 -4.7836 -4.7836 -4.7792 -4.7792 -3.7074 -3.7074 -3.5595 -3.5595 -2.6696 -2.6696 -2.4700 -2.4700 -2.3229 -2.3229 -2.2147 -2.2147 -2.0247 -2.0247 -1.5416 -1.5416 -1.3064 -1.3064 -0.9193 -0.9193 -0.9164 -0.9164 0.3319 0.3319 0.7301 0.7301 0.7582 0.7582 3.2115 3.2115 3.4663 3.4663 3.5753 3.5753 3.9493 3.9493 4.3025 4.3025 4.4861 4.4861 k = 0.1625 0.1625-0.0000 ( 6583 PWs) bands (ev): -22.7299 -22.7299 -22.5348 -22.5348 -19.1803 -19.1803 -19.1762 -19.1762 -19.0861 -19.0861 -18.4891 -18.4891 -18.3817 -18.3817 -18.3807 -18.3807 -12.6482 -12.6482 -11.2260 -11.2260 -7.6922 -7.6922 -7.6603 -7.6603 -7.4399 -7.4399 -6.6285 -6.6285 -6.5609 -6.5609 -6.5020 -6.5020 -4.8042 -4.8042 -4.8021 -4.8021 -3.6635 -3.6635 -3.5246 -3.5246 -2.6395 -2.6395 -2.4308 -2.4308 -2.2913 -2.2913 -2.2276 -2.2276 -2.0370 -2.0370 -1.5811 -1.5811 -1.3309 -1.3309 -0.9806 -0.9806 -0.9700 -0.9700 0.4017 0.4017 0.7534 0.7534 0.7787 0.7787 3.1465 3.1465 3.4404 3.4404 3.5528 3.5528 3.9876 3.9876 4.2932 4.2932 4.4644 4.4644 k = 0.1500 0.1500-0.0000 ( 6581 PWs) bands (ev): -22.7339 -22.7339 -22.5303 -22.5303 -19.1797 -19.1797 -19.1762 -19.1762 -19.0985 -19.0985 -18.4747 -18.4747 -18.3817 -18.3817 -18.3808 -18.3808 -12.6760 -12.6760 -11.1893 -11.1893 -7.6831 -7.6831 -7.6545 -7.6545 -7.4621 -7.4621 -6.6249 -6.6249 -6.5692 -6.5692 -6.5165 -6.5165 -4.8238 -4.8238 -4.8230 -4.8230 -3.6187 -3.6187 -3.4902 -3.4902 -2.6100 -2.6100 -2.3966 -2.3966 -2.2584 -2.2584 -2.2412 -2.2412 -2.0455 -2.0455 -1.6195 -1.6195 -1.3538 -1.3538 -1.0408 -1.0408 -1.0230 -1.0230 0.4686 0.4686 0.7754 0.7754 0.7982 0.7982 3.0827 3.0827 3.4156 3.4156 3.5263 3.5263 4.0263 4.0263 4.2879 4.2879 4.4438 4.4438 k = 0.1375 0.1375-0.0000 ( 6583 PWs) bands (ev): -22.7376 -22.7376 -22.5261 -22.5261 -19.1792 -19.1792 -19.1761 -19.1761 -19.1101 -19.1101 -18.4610 -18.4610 -18.3817 -18.3817 -18.3808 -18.3808 -12.7022 -12.7022 -11.1542 -11.1542 -7.6742 -7.6742 -7.6489 -7.6489 -7.4836 -7.4836 -6.6222 -6.6222 -6.5770 -6.5770 -6.5307 -6.5307 -4.8427 -4.8427 -4.8412 -4.8412 -3.5736 -3.5736 -3.4566 -3.4566 -2.5812 -2.5812 -2.3687 -2.3687 -2.2559 -2.2559 -2.2239 -2.2239 -2.0491 -2.0491 -1.6566 -1.6566 -1.3749 -1.3749 -1.0994 -1.0994 -1.0753 -1.0753 0.5324 0.5324 0.7960 0.7960 0.8165 0.8165 3.0211 3.0211 3.3922 3.3922 3.4970 3.4970 4.0646 4.0646 4.2858 4.2858 4.4244 4.4244 k = 0.1250 0.1250-0.0000 ( 6575 PWs) bands (ev): -22.7411 -22.7411 -22.5222 -22.5222 -19.1787 -19.1787 -19.1761 -19.1761 -19.1210 -19.1210 -18.4481 -18.4481 -18.3817 -18.3817 -18.3809 -18.3809 -12.7266 -12.7266 -11.1209 -11.1209 -7.6656 -7.6656 -7.6436 -7.6436 -7.5041 -7.5041 -6.6204 -6.6204 -6.5842 -6.5842 -6.5444 -6.5444 -4.8601 -4.8601 -4.8579 -4.8579 -3.5284 -3.5284 -3.4240 -3.4240 -2.5533 -2.5533 -2.3483 -2.3483 -2.2707 -2.2707 -2.1888 -2.1888 -2.0467 -2.0467 -1.6923 -1.6923 -1.3942 -1.3942 -1.1559 -1.1559 -1.1268 -1.1268 0.5927 0.5927 0.8151 0.8151 0.8337 0.8337 2.9626 2.9626 3.3702 3.3702 3.4660 3.4660 4.1019 4.1019 4.2862 4.2862 4.4062 4.4062 k = 0.1125 0.1125-0.0000 ( 6579 PWs) bands (ev): -22.7443 -22.7443 -22.5185 -22.5185 -19.1783 -19.1783 -19.1761 -19.1761 -19.1311 -19.1311 -18.4361 -18.4361 -18.3817 -18.3817 -18.3809 -18.3809 -12.7492 -12.7492 -11.0897 -11.0897 -7.6574 -7.6574 -7.6387 -7.6387 -7.5235 -7.5235 -6.6192 -6.6192 -6.5909 -6.5909 -6.5573 -6.5573 -4.8756 -4.8756 -4.8730 -4.8730 -3.4839 -3.4839 -3.3928 -3.3928 -2.5263 -2.5263 -2.3361 -2.3361 -2.2859 -2.2859 -2.1530 -2.1530 -2.0379 -2.0379 -1.7264 -1.7264 -1.4117 -1.4117 -1.2098 -1.2098 -1.1773 -1.1773 0.6491 0.6491 0.8326 0.8326 0.8496 0.8496 2.9076 2.9076 3.3499 3.3499 3.4343 3.4343 4.1375 4.1375 4.2883 4.2883 4.3895 4.3895 k = 0.1000 0.1000-0.0000 ( 6555 PWs) bands (ev): -22.7472 -22.7472 -22.5151 -22.5151 -19.1779 -19.1779 -19.1761 -19.1761 -19.1403 -19.1403 -18.4251 -18.4251 -18.3817 -18.3817 -18.3810 -18.3810 -12.7698 -12.7698 -11.0609 -11.0609 -7.6497 -7.6497 -7.6341 -7.6341 -7.5415 -7.5415 -6.6187 -6.6187 -6.5969 -6.5969 -6.5694 -6.5694 -4.8893 -4.8893 -4.8867 -4.8867 -3.4404 -3.4404 -3.3632 -3.3632 -2.5004 -2.5004 -2.3316 -2.3316 -2.3011 -2.3011 -2.1168 -2.1168 -2.0236 -2.0236 -1.7587 -1.7587 -1.4273 -1.4273 -1.2606 -1.2606 -1.2265 -1.2265 0.7011 0.7011 0.8486 0.8486 0.8642 0.8642 2.8569 2.8569 3.3313 3.3313 3.4029 3.4029 4.1710 4.1710 4.2915 4.2915 4.3743 4.3743 k = 0.0875 0.0875-0.0000 ( 6559 PWs) bands (ev): -22.7498 -22.7498 -22.5121 -22.5121 -19.1776 -19.1776 -19.1761 -19.1761 -19.1485 -19.1485 -18.4152 -18.4152 -18.3817 -18.3817 -18.3810 -18.3810 -12.7883 -12.7883 -11.0347 -11.0347 -7.6427 -7.6427 -7.6300 -7.6300 -7.5580 -7.5580 -6.6186 -6.6186 -6.6022 -6.6022 -6.5804 -6.5804 -4.9013 -4.9013 -4.8988 -4.8988 -3.3988 -3.3988 -3.3356 -3.3356 -2.4760 -2.4760 -2.3332 -2.3332 -2.3159 -2.3159 -2.0807 -2.0807 -2.0055 -2.0055 -1.7890 -1.7890 -1.4410 -1.4410 -1.3078 -1.3078 -1.2740 -1.2740 0.7484 0.7484 0.8628 0.8628 0.8774 0.8774 2.8109 2.8109 3.3145 3.3145 3.3728 3.3728 4.2017 4.2017 4.2952 4.2952 4.3607 4.3607 k = 0.0750 0.0750-0.0000 ( 6563 PWs) bands (ev): -22.7520 -22.7520 -22.5094 -22.5094 -19.1773 -19.1773 -19.1761 -19.1761 -19.1557 -19.1557 -18.4065 -18.4065 -18.3817 -18.3817 -18.3810 -18.3810 -12.8045 -12.8045 -11.0114 -11.0114 -7.6365 -7.6365 -7.6263 -7.6263 -7.5728 -7.5728 -6.6190 -6.6190 -6.6069 -6.6069 -6.5901 -6.5901 -4.9115 -4.9115 -4.9094 -4.9094 -3.3599 -3.3599 -3.3104 -3.3104 -2.4532 -2.4532 -2.3393 -2.3393 -2.3297 -2.3297 -2.0451 -2.0451 -1.9853 -1.9853 -1.8169 -1.8169 -1.4529 -1.4529 -1.3509 -1.3509 -1.3193 -1.3193 0.7904 0.7904 0.8754 0.8754 0.8891 0.8891 2.7700 2.7700 3.2997 3.2997 3.3449 3.3449 4.2293 4.2293 4.2991 4.2991 4.3489 4.3489 k = 0.0625 0.0625-0.0000 ( 6569 PWs) bands (ev): -22.7540 -22.7540 -22.5071 -22.5071 -19.1770 -19.1770 -19.1761 -19.1761 -19.1619 -19.1619 -18.3989 -18.3989 -18.3817 -18.3817 -18.3810 -18.3810 -12.8184 -12.8184 -10.9913 -10.9913 -7.6312 -7.6312 -7.6232 -7.6232 -7.5856 -7.5856 -6.6196 -6.6196 -6.6110 -6.6110 -6.5984 -6.5984 -4.9201 -4.9201 -4.9185 -4.9185 -3.3244 -3.3244 -3.2881 -3.2881 -2.4325 -2.4325 -2.3482 -2.3482 -2.3419 -2.3419 -2.0109 -2.0109 -1.9650 -1.9650 -1.8419 -1.8419 -1.4629 -1.4629 -1.3891 -1.3891 -1.3618 -1.3618 0.8267 0.8267 0.8863 0.8863 0.8991 0.8991 2.7347 2.7347 3.2871 3.2871 3.3197 3.3197 4.2532 4.2532 4.3030 4.3030 4.3390 4.3390 k = 0.0500 0.0500-0.0000 ( 6579 PWs) bands (ev): -22.7556 -22.7556 -22.5052 -22.5052 -19.1769 -19.1769 -19.1761 -19.1761 -19.1670 -19.1670 -18.3927 -18.3927 -18.3817 -18.3817 -18.3811 -18.3811 -12.8299 -12.8299 -10.9745 -10.9745 -7.6268 -7.6268 -7.6205 -7.6205 -7.5962 -7.5962 -6.6203 -6.6203 -6.6145 -6.6145 -6.6050 -6.6050 -4.9270 -4.9270 -4.9259 -4.9259 -3.2934 -3.2934 -3.2690 -3.2690 -2.4144 -2.4144 -2.3582 -2.3582 -2.3524 -2.3524 -1.9792 -1.9792 -1.9460 -1.9460 -1.8636 -1.8636 -1.4712 -1.4712 -1.4219 -1.4219 -1.4004 -1.4004 0.8565 0.8565 0.8959 0.8959 0.9075 0.9075 2.7053 2.7053 3.2766 3.2766 3.2982 3.2982 4.2727 4.2727 4.3067 4.3067 4.3311 4.3311 k = 0.0375 0.0375-0.0000 ( 6589 PWs) bands (ev): -22.7569 -22.7569 -22.5037 -22.5037 -19.1768 -19.1768 -19.1761 -19.1761 -19.1710 -19.1710 -18.3878 -18.3878 -18.3817 -18.3817 -18.3811 -18.3811 -12.8389 -12.8389 -10.9612 -10.9612 -7.6236 -7.6236 -7.6186 -7.6186 -7.6043 -7.6043 -6.6212 -6.6212 -6.6177 -6.6177 -6.6096 -6.6096 -4.9323 -4.9323 -4.9317 -4.9317 -3.2679 -3.2679 -3.2536 -3.2536 -2.3996 -2.3996 -2.3672 -2.3672 -2.3613 -2.3613 -1.9515 -1.9515 -1.9294 -1.9294 -1.8811 -1.8811 -1.4780 -1.4780 -1.4485 -1.4485 -1.4336 -1.4336 0.8788 0.8788 0.9046 0.9046 0.9141 0.9141 2.6822 2.6822 3.2683 3.2683 3.2808 3.2808 4.2869 4.2869 4.3104 4.3104 4.3255 4.3255 k = 0.0250 0.0250-0.0000 ( 6615 PWs) bands (ev): -22.7578 -22.7578 -22.5026 -22.5026 -19.1767 -19.1767 -19.1760 -19.1760 -19.1739 -19.1739 -18.3844 -18.3844 -18.3817 -18.3817 -18.3811 -18.3811 -12.8454 -12.8454 -10.9516 -10.9516 -7.6213 -7.6213 -7.6180 -7.6180 -7.6092 -7.6092 -6.6220 -6.6220 -6.6204 -6.6204 -6.6125 -6.6125 -4.9361 -4.9361 -4.9358 -4.9358 -3.2488 -3.2488 -3.2423 -3.2423 -2.3893 -2.3893 -2.3734 -2.3734 -2.3682 -2.3682 -1.9307 -1.9307 -1.9157 -1.9157 -1.8936 -1.8936 -1.4841 -1.4841 -1.4678 -1.4678 -1.4593 -1.4593 0.8928 0.8928 0.9131 0.9131 0.9189 0.9189 2.6654 2.6654 3.2623 3.2623 3.2680 3.2680 4.2951 4.2951 4.3147 4.3147 4.3221 4.3221 k = 0.0125 0.0125-0.0000 ( 6619 PWs) bands (ev): -22.7583 -22.7583 -22.5020 -22.5020 -19.1768 -19.1768 -19.1760 -19.1760 -19.1755 -19.1755 -18.3825 -18.3825 -18.3814 -18.3814 -18.3811 -18.3811 -12.8493 -12.8493 -10.9458 -10.9458 -7.6200 -7.6200 -7.6189 -7.6189 -7.6109 -7.6109 -6.6226 -6.6226 -6.6222 -6.6222 -6.6139 -6.6139 -4.9384 -4.9384 -4.9383 -4.9383 -3.2370 -3.2370 -3.2353 -3.2353 -2.3852 -2.3852 -2.3749 -2.3749 -2.3726 -2.3726 -1.9202 -1.9202 -1.9052 -1.9052 -1.8998 -1.8998 -1.4906 -1.4906 -1.4778 -1.4778 -1.4751 -1.4751 0.8994 0.8994 0.9200 0.9200 0.9217 0.9217 2.6553 2.6553 3.2588 3.2588 3.2602 3.2602 4.2983 4.2983 4.3186 4.3186 4.3206 4.3206 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -22.7585 -22.7585 -22.5018 -22.5018 -19.1769 -19.1769 -19.1760 -19.1760 -19.1760 -19.1760 -18.3821 -18.3821 -18.3811 -18.3811 -18.3811 -18.3811 -12.8506 -12.8506 -10.9439 -10.9439 -7.6196 -7.6196 -7.6196 -7.6196 -7.6111 -7.6111 -6.6228 -6.6228 -6.6228 -6.6228 -6.6144 -6.6144 -4.9391 -4.9391 -4.9391 -4.9391 -3.2330 -3.2330 -3.2330 -3.2330 -2.3851 -2.3851 -2.3741 -2.3741 -2.3741 -2.3741 -1.9181 -1.9181 -1.9010 -1.9010 -1.9010 -1.9010 -1.4941 -1.4941 -1.4802 -1.4802 -1.4802 -1.4802 0.9013 0.9013 0.9227 0.9227 0.9227 0.9227 2.6519 2.6519 3.2576 3.2576 3.2576 3.2576 4.2990 4.2990 4.3202 4.3202 4.3202 4.3202 k = 0.0000 0.0000 0.0000 ( 6619 PWs) bands (ev): -22.7585 -22.7585 -22.5018 -22.5018 -19.1769 -19.1769 -19.1760 -19.1760 -19.1760 -19.1760 -18.3821 -18.3821 -18.3811 -18.3811 -18.3811 -18.3811 -12.8506 -12.8506 -10.9439 -10.9439 -7.6196 -7.6196 -7.6196 -7.6196 -7.6111 -7.6111 -6.6228 -6.6228 -6.6228 -6.6228 -6.6144 -6.6144 -4.9391 -4.9391 -4.9391 -4.9391 -3.2330 -3.2330 -3.2330 -3.2330 -2.3851 -2.3851 -2.3741 -2.3741 -2.3741 -2.3741 -1.9181 -1.9181 -1.9010 -1.9010 -1.9010 -1.9010 -1.4941 -1.4941 -1.4802 -1.4802 -1.4802 -1.4802 0.9013 0.9013 0.9227 0.9227 0.9227 0.9227 2.6519 2.6519 3.2576 3.2576 3.2576 3.2576 4.2990 4.2990 4.3202 4.3202 4.3202 4.3202 k = 0.0102 0.0102 0.0102 ( 6619 PWs) bands (ev): -22.7583 -22.7583 -22.5020 -22.5020 -19.1768 -19.1768 -19.1760 -19.1760 -19.1755 -19.1755 -18.3825 -18.3825 -18.3814 -18.3814 -18.3811 -18.3811 -12.8493 -12.8493 -10.9458 -10.9458 -7.6200 -7.6200 -7.6190 -7.6190 -7.6109 -7.6109 -6.6225 -6.6225 -6.6223 -6.6223 -6.6139 -6.6139 -4.9384 -4.9384 -4.9383 -4.9383 -3.2362 -3.2362 -3.2362 -3.2362 -2.3849 -2.3849 -2.3740 -2.3740 -2.3739 -2.3739 -1.9206 -1.9206 -1.9047 -1.9047 -1.9000 -1.9000 -1.4904 -1.4904 -1.4776 -1.4776 -1.4755 -1.4755 0.8994 0.8994 0.9199 0.9199 0.9218 0.9218 2.6553 2.6553 3.2595 3.2595 3.2595 3.2595 4.2983 4.2983 4.3185 4.3185 4.3207 4.3207 k = 0.0204 0.0204 0.0204 ( 6616 PWs) bands (ev): -22.7578 -22.7578 -22.5026 -22.5026 -19.1767 -19.1767 -19.1761 -19.1761 -19.1739 -19.1739 -18.3844 -18.3844 -18.3817 -18.3817 -18.3811 -18.3811 -12.8454 -12.8454 -10.9516 -10.9516 -7.6211 -7.6211 -7.6181 -7.6181 -7.6095 -7.6095 -6.6215 -6.6215 -6.6208 -6.6208 -6.6126 -6.6126 -4.9360 -4.9360 -4.9360 -4.9360 -3.2456 -3.2456 -3.2455 -3.2455 -2.3841 -2.3841 -2.3735 -2.3735 -2.3732 -2.3732 -1.9362 -1.9362 -1.9067 -1.9067 -1.8972 -1.8972 -1.4808 -1.4808 -1.4696 -1.4696 -1.4607 -1.4607 0.8931 0.8931 0.9117 0.9117 0.9199 0.9199 2.6654 2.6654 3.2651 3.2651 3.2652 3.2652 4.2945 4.2945 4.3153 4.3153 4.3222 4.3222 k = 0.0306 0.0306 0.0306 ( 6592 PWs) bands (ev): -22.7569 -22.7569 -22.5037 -22.5037 -19.1768 -19.1768 -19.1761 -19.1761 -19.1710 -19.1710 -18.3878 -18.3878 -18.3817 -18.3817 -18.3811 -18.3811 -12.8389 -12.8389 -10.9612 -10.9612 -7.6229 -7.6229 -7.6185 -7.6185 -7.6051 -7.6051 -6.6199 -6.6199 -6.6182 -6.6182 -6.6104 -6.6104 -4.9320 -4.9320 -4.9320 -4.9320 -3.2610 -3.2610 -3.2607 -3.2607 -2.3829 -2.3829 -2.3726 -2.3726 -2.3721 -2.3721 -1.9662 -1.9662 -1.9037 -1.9037 -1.8929 -1.8929 -1.4664 -1.4664 -1.4561 -1.4561 -1.4371 -1.4371 0.8812 0.8812 0.8982 0.8982 0.9182 0.9182 2.6821 2.6821 3.2745 3.2745 3.2746 3.2746 4.2839 4.2839 4.3142 4.3142 4.3248 4.3248 k = 0.0408 0.0408 0.0408 ( 6583 PWs) bands (ev): -22.7556 -22.7556 -22.5052 -22.5052 -19.1769 -19.1769 -19.1762 -19.1762 -19.1669 -19.1669 -18.3927 -18.3927 -18.3817 -18.3817 -18.3810 -18.3810 -12.8299 -12.8299 -10.9744 -10.9744 -7.6254 -7.6254 -7.6205 -7.6205 -7.5978 -7.5978 -6.6177 -6.6177 -6.6148 -6.6148 -6.6073 -6.6073 -4.9265 -4.9265 -4.9264 -4.9264 -3.2818 -3.2818 -3.2812 -3.2812 -2.3814 -2.3814 -2.3715 -2.3715 -2.3708 -2.3708 -2.0052 -2.0052 -1.8988 -1.8988 -1.8877 -1.8877 -1.4469 -1.4469 -1.4371 -1.4371 -1.4073 -1.4073 0.8635 0.8635 0.8795 0.8795 0.9169 0.9169 2.7053 2.7053 3.2872 3.2872 3.2874 3.2874 4.2660 4.2660 4.3162 4.3162 4.3284 4.3284 k = 0.0510 0.0510 0.0510 ( 6568 PWs) bands (ev): -22.7540 -22.7540 -22.5071 -22.5071 -19.1770 -19.1770 -19.1764 -19.1764 -19.1617 -19.1617 -18.3989 -18.3989 -18.3817 -18.3817 -18.3810 -18.3810 -12.8185 -12.8185 -10.9912 -10.9912 -7.6285 -7.6285 -7.6234 -7.6234 -7.5883 -7.5883 -6.6150 -6.6150 -6.6105 -6.6105 -6.6032 -6.6032 -4.9193 -4.9193 -4.9192 -4.9192 -3.3073 -3.3073 -3.3065 -3.3065 -2.3796 -2.3796 -2.3702 -2.3702 -2.3694 -2.3694 -2.0503 -2.0503 -1.8934 -1.8934 -1.8821 -1.8821 -1.4219 -1.4219 -1.4123 -1.4123 -1.3737 -1.3737 0.8406 0.8406 0.8558 0.8558 0.9160 0.9160 2.7347 2.7347 3.3031 3.3031 3.3034 3.3034 4.2422 4.2422 4.3201 4.3201 4.3332 4.3332 k = 0.0612 0.0612 0.0612 ( 6571 PWs) bands (ev): -22.7521 -22.7521 -22.5094 -22.5094 -19.1771 -19.1771 -19.1765 -19.1765 -19.1555 -19.1555 -18.4064 -18.4064 -18.3817 -18.3817 -18.3810 -18.3810 -12.8047 -12.8047 -11.0112 -11.0112 -7.6322 -7.6322 -7.6270 -7.6270 -7.5771 -7.5771 -6.6118 -6.6118 -6.6055 -6.6055 -6.5984 -6.5984 -4.9106 -4.9106 -4.9103 -4.9103 -3.3368 -3.3368 -3.3358 -3.3358 -2.3778 -2.3778 -2.3688 -2.3688 -2.3680 -2.3680 -2.0998 -2.0998 -1.8880 -1.8880 -1.8768 -1.8768 -1.3914 -1.3914 -1.3819 -1.3819 -1.3378 -1.3378 0.8127 0.8127 0.8273 0.8273 0.9153 0.9153 2.7699 2.7699 3.3218 3.3218 3.3222 3.3222 4.2134 4.2134 4.3256 4.3256 4.3391 4.3391 k = 0.0714 0.0714 0.0714 ( 6565 PWs) bands (ev): -22.7498 -22.7498 -22.5120 -22.5120 -19.1773 -19.1773 -19.1767 -19.1767 -19.1482 -19.1482 -18.4151 -18.4151 -18.3817 -18.3817 -18.3810 -18.3810 -12.7886 -12.7886 -11.0342 -11.0342 -7.6363 -7.6363 -7.6311 -7.6311 -7.5644 -7.5644 -6.6079 -6.6079 -6.5999 -6.5999 -6.5929 -6.5929 -4.9002 -4.9002 -4.8999 -4.8999 -3.3697 -3.3697 -3.3684 -3.3684 -2.3758 -2.3758 -2.3671 -2.3671 -2.3667 -2.3667 -2.1526 -2.1526 -1.8833 -1.8833 -1.8721 -1.8721 -1.3553 -1.3553 -1.3459 -1.3459 -1.3004 -1.3004 0.7803 0.7803 0.7945 0.7945 0.9146 0.9146 2.8106 2.8106 3.3429 3.3429 3.3435 3.3435 4.1802 4.1802 4.3324 4.3324 4.3463 4.3463 k = 0.0816 0.0816 0.0816 ( 6577 PWs) bands (ev): -22.7472 -22.7472 -22.5150 -22.5150 -19.1776 -19.1776 -19.1770 -19.1770 -19.1400 -19.1400 -18.4249 -18.4249 -18.3817 -18.3817 -18.3810 -18.3810 -12.7704 -12.7704 -11.0600 -11.0600 -7.6408 -7.6408 -7.6357 -7.6357 -7.5507 -7.5507 -6.6034 -6.6034 -6.5939 -6.5939 -6.5868 -6.5868 -4.8882 -4.8882 -4.8878 -4.8878 -3.4052 -3.4052 -3.4037 -3.4037 -2.3740 -2.3740 -2.3656 -2.3656 -2.3653 -2.3653 -2.2076 -2.2076 -1.8795 -1.8795 -1.8683 -1.8683 -1.3140 -1.3140 -1.3046 -1.3046 -1.2623 -1.2623 0.7437 0.7437 0.7576 0.7576 0.9139 0.9139 2.8565 2.8565 3.3660 3.3660 3.3667 3.3667 4.1432 4.1432 4.3405 4.3405 4.3546 4.3546 k = 0.0918 0.0918 0.0918 ( 6574 PWs) bands (ev): -22.7444 -22.7444 -22.5183 -22.5183 -19.1778 -19.1778 -19.1772 -19.1772 -19.1310 -19.1310 -18.4356 -18.4356 -18.3816 -18.3816 -18.3809 -18.3809 -12.7502 -12.7502 -11.0883 -11.0883 -7.6457 -7.6457 -7.6405 -7.6405 -7.5362 -7.5362 -6.5980 -6.5980 -6.5875 -6.5875 -6.5804 -6.5804 -4.8746 -4.8746 -4.8740 -4.8740 -3.4428 -3.4428 -3.4410 -3.4410 -2.3723 -2.3723 -2.3646 -2.3646 -2.3633 -2.3633 -2.2642 -2.2642 -1.8768 -1.8768 -1.8657 -1.8657 -1.2678 -1.2678 -1.2583 -1.2583 -1.2237 -1.2237 0.7032 0.7032 0.7169 0.7169 0.9132 0.9132 2.9070 2.9070 3.3907 3.3907 3.3916 3.3916 4.1030 4.1030 4.3499 4.3499 4.3643 4.3643 k = 0.1020 0.1020 0.1020 ( 6568 PWs) bands (ev): -22.7412 -22.7412 -22.5219 -22.5219 -19.1781 -19.1781 -19.1775 -19.1775 -19.1211 -19.1211 -18.4473 -18.4473 -18.3816 -18.3816 -18.3809 -18.3809 -12.7281 -12.7281 -11.1188 -11.1188 -7.6508 -7.6508 -7.6457 -7.6457 -7.5213 -7.5213 -6.5919 -6.5919 -6.5809 -6.5809 -6.5737 -6.5737 -4.8593 -4.8593 -4.8586 -4.8586 -3.4818 -3.4818 -3.4798 -3.4798 -2.3711 -2.3711 -2.3639 -2.3639 -2.3610 -2.3610 -2.3218 -2.3218 -1.8752 -1.8752 -1.8643 -1.8643 -1.2172 -1.2172 -1.2076 -1.2076 -1.1851 -1.1851 0.6593 0.6593 0.6727 0.6727 0.9125 0.9125 2.9616 2.9616 3.4165 3.4165 3.4176 3.4176 4.0602 4.0602 4.3607 4.3607 4.3753 4.3753 k = 0.1122 0.1122 0.1122 ( 6568 PWs) bands (ev): -22.7379 -22.7379 -22.5257 -22.5257 -19.1784 -19.1784 -19.1778 -19.1778 -19.1105 -19.1105 -18.4597 -18.4597 -18.3816 -18.3816 -18.3809 -18.3809 -12.7044 -12.7044 -11.1509 -11.1509 -7.6560 -7.6560 -7.6509 -7.6509 -7.5064 -7.5064 -6.5850 -6.5850 -6.5744 -6.5744 -6.5670 -6.5670 -4.8424 -4.8424 -4.8416 -4.8416 -3.5218 -3.5218 -3.5195 -3.5195 -2.3817 -2.3817 -2.3684 -2.3684 -2.3634 -2.3634 -2.3582 -2.3582 -1.8748 -1.8748 -1.8640 -1.8640 -1.1626 -1.1626 -1.1530 -1.1530 -1.1465 -1.1465 0.6122 0.6122 0.6253 0.6253 0.9117 0.9117 3.0197 3.0197 3.4431 3.4431 3.4444 3.4444 4.0154 4.0154 4.3728 4.3728 4.3875 4.3875 k = 0.1224 0.1224 0.1224 ( 6574 PWs) bands (ev): -22.7343 -22.7343 -22.5298 -22.5298 -19.1787 -19.1787 -19.1781 -19.1781 -19.0994 -19.0994 -18.4728 -18.4728 -18.3816 -18.3816 -18.3809 -18.3809 -12.6793 -12.6793 -11.1845 -11.1845 -7.6612 -7.6612 -7.6562 -7.6562 -7.4918 -7.4918 -6.5772 -6.5772 -6.5680 -6.5680 -6.5605 -6.5605 -4.8239 -4.8239 -4.8230 -4.8230 -3.5622 -3.5622 -3.5597 -3.5597 -2.4388 -2.4388 -2.3687 -2.3687 -2.3631 -2.3631 -2.3551 -2.3551 -1.8755 -1.8755 -1.8648 -1.8648 -1.1083 -1.1083 -1.1045 -1.1045 -1.0948 -1.0948 0.5621 0.5621 0.5749 0.5749 0.9110 0.9110 3.0805 3.0805 3.4700 3.4700 3.4714 3.4714 3.9695 3.9695 4.3861 4.3861 4.4011 4.4011 k = 0.1327 0.1327 0.1327 ( 6565 PWs) bands (ev): -22.7305 -22.7305 -22.5339 -22.5339 -19.1790 -19.1790 -19.1784 -19.1784 -19.0878 -19.0878 -18.4863 -18.4863 -18.3815 -18.3815 -18.3808 -18.3808 -12.6530 -12.6530 -11.2191 -11.2191 -7.6664 -7.6664 -7.6615 -7.6615 -7.4777 -7.4777 -6.5687 -6.5687 -6.5618 -6.5618 -6.5542 -6.5542 -4.8038 -4.8038 -4.8028 -4.8028 -3.6027 -3.6027 -3.6000 -3.6000 -2.4963 -2.4963 -2.3684 -2.3684 -2.3631 -2.3631 -2.3517 -2.3517 -1.8772 -1.8772 -1.8666 -1.8666 -1.0706 -1.0706 -1.0434 -1.0434 -1.0337 -1.0337 0.5094 0.5094 0.5220 0.5220 0.9101 0.9101 3.1432 3.1432 3.4968 3.4968 3.4984 3.4984 3.9234 3.9234 4.4006 4.4006 4.4158 4.4158 k = 0.1429 0.1429 0.1429 ( 6553 PWs) bands (ev): -22.7266 -22.7266 -22.5382 -22.5382 -19.1794 -19.1794 -19.1788 -19.1788 -19.0760 -19.0760 -18.5000 -18.5000 -18.3815 -18.3815 -18.3808 -18.3808 -12.6259 -12.6259 -11.2542 -11.2542 -7.6715 -7.6715 -7.6666 -7.6666 -7.4646 -7.4646 -6.5594 -6.5594 -6.5561 -6.5561 -6.5483 -6.5483 -4.7822 -4.7822 -4.7811 -4.7811 -3.6428 -3.6428 -3.6399 -3.6399 -2.5530 -2.5530 -2.3683 -2.3683 -2.3632 -2.3632 -2.3480 -2.3480 -1.8798 -1.8798 -1.8692 -1.8692 -1.0336 -1.0336 -0.9798 -0.9798 -0.9700 -0.9700 0.4543 0.4543 0.4667 0.4667 0.9093 0.9093 3.2065 3.2065 3.5232 3.5232 3.5250 3.5250 3.8783 3.8783 4.4160 4.4160 4.4314 4.4314 k = 0.1531 0.1531 0.1531 ( 6547 PWs) bands (ev): -22.7226 -22.7226 -22.5426 -22.5426 -19.1798 -19.1798 -19.1791 -19.1791 -19.0641 -19.0641 -18.5138 -18.5138 -18.3815 -18.3815 -18.3808 -18.3808 -12.5983 -12.5983 -11.2893 -11.2893 -7.6764 -7.6764 -7.6715 -7.6715 -7.4525 -7.4525 -6.5510 -6.5510 -6.5498 -6.5498 -6.5428 -6.5428 -4.7592 -4.7592 -4.7580 -4.7580 -3.6821 -3.6821 -3.6791 -3.6791 -2.6082 -2.6082 -2.3684 -2.3684 -2.3635 -2.3635 -2.3440 -2.3440 -1.8831 -1.8831 -1.8726 -1.8726 -0.9976 -0.9976 -0.9140 -0.9140 -0.9042 -0.9042 0.3970 0.3970 0.4092 0.4092 0.9083 0.9083 3.2686 3.2686 3.5489 3.5489 3.5509 3.5509 3.8361 3.8361 4.4321 4.4321 4.4477 4.4477 k = 0.1633 0.1633 0.1633 ( 6547 PWs) bands (ev): -22.7186 -22.7186 -22.5469 -22.5469 -19.1801 -19.1801 -19.1795 -19.1795 -19.0522 -19.0522 -18.5275 -18.5275 -18.3815 -18.3815 -18.3808 -18.3808 -12.5705 -12.5705 -11.3239 -11.3239 -7.6810 -7.6810 -7.6762 -7.6762 -7.4418 -7.4418 -6.5466 -6.5466 -6.5407 -6.5407 -6.5370 -6.5370 -4.7349 -4.7349 -4.7336 -4.7336 -3.7204 -3.7204 -3.7172 -3.7172 -2.6614 -2.6614 -2.3687 -2.3687 -2.3640 -2.3640 -2.3399 -2.3399 -1.8870 -1.8870 -1.8767 -1.8767 -0.9627 -0.9627 -0.8465 -0.8465 -0.8365 -0.8365 0.3378 0.3378 0.3497 0.3497 0.9074 0.9074 3.3265 3.3265 3.5736 3.5736 3.5758 3.5758 3.7999 3.7999 4.4484 4.4484 4.4642 4.4642 k = 0.1735 0.1735 0.1735 ( 6559 PWs) bands (ev): -22.7145 -22.7145 -22.5512 -22.5512 -19.1805 -19.1805 -19.1799 -19.1799 -19.0407 -19.0407 -18.5407 -18.5407 -18.3815 -18.3815 -18.3808 -18.3808 -12.5431 -12.5431 -11.3576 -11.3576 -7.6852 -7.6852 -7.6805 -7.6805 -7.4325 -7.4325 -6.5430 -6.5430 -6.5355 -6.5355 -6.5280 -6.5280 -4.7094 -4.7094 -4.7081 -4.7081 -3.7573 -3.7573 -3.7539 -3.7539 -2.7122 -2.7122 -2.3692 -2.3692 -2.3646 -2.3646 -2.3355 -2.3355 -1.8916 -1.8916 -1.8813 -1.8813 -0.9292 -0.9292 -0.7774 -0.7774 -0.7674 -0.7674 0.2767 0.2767 0.2885 0.2885 0.9064 0.9064 3.3751 3.3751 3.5972 3.5972 3.5996 3.5996 3.7746 3.7746 4.4642 4.4642 4.4803 4.4803 k = 0.1837 0.1837 0.1837 ( 6565 PWs) bands (ev): -22.7106 -22.7106 -22.5553 -22.5553 -19.1809 -19.1809 -19.1803 -19.1803 -19.0298 -19.0298 -18.5532 -18.5532 -18.3815 -18.3815 -18.3808 -18.3808 -12.5166 -12.5166 -11.3895 -11.3895 -7.6891 -7.6891 -7.6844 -7.6844 -7.4247 -7.4247 -6.5402 -6.5402 -6.5324 -6.5324 -6.5178 -6.5178 -4.6831 -4.6831 -4.6817 -4.6817 -3.7923 -3.7923 -3.7888 -3.7888 -2.7601 -2.7601 -2.3698 -2.3698 -2.3652 -2.3652 -2.3310 -2.3310 -1.8966 -1.8966 -1.8865 -1.8865 -0.8974 -0.8974 -0.7073 -0.7073 -0.6972 -0.6972 0.2141 0.2141 0.2257 0.2257 0.9053 0.9053 3.4075 3.4075 3.6195 3.6195 3.6221 3.6221 3.7673 3.7673 4.4789 4.4789 4.4952 4.4952 k = 0.1939 0.1939 0.1939 ( 6571 PWs) bands (ev): -22.7068 -22.7068 -22.5592 -22.5592 -19.1814 -19.1814 -19.1808 -19.1808 -19.0199 -19.0199 -18.5646 -18.5646 -18.3815 -18.3815 -18.3808 -18.3808 -12.4916 -12.4916 -11.4191 -11.4191 -7.6926 -7.6926 -7.6879 -7.6879 -7.4186 -7.4186 -6.5385 -6.5385 -6.5305 -6.5305 -6.5078 -6.5078 -4.6561 -4.6561 -4.6547 -4.6547 -3.8251 -3.8251 -3.8215 -3.8215 -2.8046 -2.8046 -2.3704 -2.3704 -2.3660 -2.3660 -2.3263 -2.3263 -1.9020 -1.9020 -1.8920 -1.8920 -0.8676 -0.8676 -0.6362 -0.6362 -0.6260 -0.6260 0.1500 0.1500 0.1614 0.1614 0.9043 0.9043 3.4177 3.4177 3.6405 3.6405 3.6432 3.6432 3.7839 3.7839 4.4913 4.4913 4.5079 4.5079 k = 0.2041 0.2041 0.2041 ( 6565 PWs) bands (ev): -22.7033 -22.7033 -22.5627 -22.5627 -19.1818 -19.1818 -19.1812 -19.1812 -19.0111 -19.0111 -18.5747 -18.5747 -18.3815 -18.3815 -18.3808 -18.3808 -12.4687 -12.4687 -11.4456 -11.4456 -7.6955 -7.6955 -7.6909 -7.6909 -7.4140 -7.4140 -6.5378 -6.5378 -6.5297 -6.5297 -6.4984 -6.4984 -4.6288 -4.6288 -4.6274 -4.6274 -3.8552 -3.8552 -3.8514 -3.8514 -2.8452 -2.8452 -2.3711 -2.3711 -2.3668 -2.3668 -2.3215 -2.3215 -1.9078 -1.9078 -1.8978 -1.8978 -0.8401 -0.8401 -0.5645 -0.5645 -0.5542 -0.5542 0.0846 0.0846 0.0959 0.0959 0.9032 0.9032 3.4074 3.4074 3.6601 3.6601 3.6629 3.6629 3.8227 3.8227 4.5004 4.5004 4.5172 4.5172 k = 0.2143 0.2143 0.2143 ( 6568 PWs) bands (ev): -22.7001 -22.7001 -22.5658 -22.5658 -19.1822 -19.1822 -19.1816 -19.1816 -19.0039 -19.0039 -18.5831 -18.5831 -18.3815 -18.3815 -18.3808 -18.3808 -12.4486 -12.4486 -11.4683 -11.4683 -7.6980 -7.6980 -7.6934 -7.6934 -7.4111 -7.4111 -6.5382 -6.5382 -6.5301 -6.5301 -6.4901 -6.4901 -4.6018 -4.6018 -4.6004 -4.6004 -3.8820 -3.8820 -3.8781 -3.8781 -2.8815 -2.8815 -2.3719 -2.3719 -2.3676 -2.3676 -2.3165 -2.3165 -1.9138 -1.9138 -1.9039 -1.9039 -0.8153 -0.8153 -0.4924 -0.4924 -0.4819 -0.4819 0.0181 0.0181 0.0292 0.0292 0.9021 0.9021 3.3837 3.3837 3.6783 3.6783 3.6812 3.6812 3.8767 3.8767 4.5050 4.5050 4.5219 4.5219 k = 0.2245 0.2245 0.2245 ( 6562 PWs) bands (ev): -22.6973 -22.6973 -22.5684 -22.5684 -19.1826 -19.1826 -19.1820 -19.1820 -18.9985 -18.9985 -18.5894 -18.5894 -18.3815 -18.3815 -18.3808 -18.3808 -12.4321 -12.4321 -11.4863 -11.4863 -7.6998 -7.6998 -7.6953 -7.6953 -7.4097 -7.4097 -6.5398 -6.5398 -6.5316 -6.5316 -6.4831 -6.4831 -4.5755 -4.5755 -4.5742 -4.5742 -3.9050 -3.9050 -3.9009 -3.9009 -2.9131 -2.9131 -2.3727 -2.3727 -2.3684 -2.3684 -2.3115 -2.3115 -1.9199 -1.9199 -1.9101 -1.9101 -0.7935 -0.7935 -0.4202 -0.4202 -0.4096 -0.4096 -0.0494 -0.0494 -0.0386 -0.0386 0.9010 0.9010 3.3534 3.3534 3.6951 3.6951 3.6982 3.6982 3.9388 3.9388 4.5040 4.5040 4.5210 4.5210 k = 0.2347 0.2347 0.2347 ( 6562 PWs) bands (ev): -22.6951 -22.6951 -22.5703 -22.5703 -19.1831 -19.1831 -19.1825 -19.1825 -18.9952 -18.9952 -18.5934 -18.5934 -18.3815 -18.3815 -18.3808 -18.3808 -12.4198 -12.4198 -11.4991 -11.4991 -7.7011 -7.7011 -7.6966 -7.6966 -7.4098 -7.4098 -6.5425 -6.5425 -6.5342 -6.5342 -6.4777 -6.4777 -4.5508 -4.5508 -4.5496 -4.5496 -3.9233 -3.9233 -3.9191 -3.9191 -2.9396 -2.9396 -2.3734 -2.3734 -2.3692 -2.3692 -2.3065 -2.3065 -1.9262 -1.9262 -1.9165 -1.9165 -0.7750 -0.7750 -0.3482 -0.3482 -0.3373 -0.3373 -0.1178 -0.1178 -0.1072 -0.1072 0.8998 0.8998 3.3208 3.3208 3.7106 3.7106 3.7139 3.7139 4.0047 4.0047 4.4969 4.4969 4.5138 4.5138 k = 0.2449 0.2449 0.2449 ( 6565 PWs) bands (ev): -22.6935 -22.6935 -22.5715 -22.5715 -19.1835 -19.1835 -19.1829 -19.1829 -18.9942 -18.9942 -18.5950 -18.5950 -18.3815 -18.3815 -18.3808 -18.3808 -12.4123 -12.4123 -11.5060 -11.5060 -7.7018 -7.7018 -7.6973 -7.6973 -7.4112 -7.4112 -6.5463 -6.5463 -6.5381 -6.5381 -6.4744 -6.4744 -4.5284 -4.5284 -4.5273 -4.5273 -3.9363 -3.9363 -3.9320 -3.9320 -2.9607 -2.9607 -2.3740 -2.3740 -2.3699 -2.3699 -2.3014 -2.3014 -1.9325 -1.9325 -1.9230 -1.9230 -0.7603 -0.7603 -0.2772 -0.2772 -0.2655 -0.2655 -0.1862 -0.1862 -0.1763 -0.1763 0.8987 0.8987 3.2885 3.2885 3.7249 3.7249 3.7283 3.7283 4.0715 4.0715 4.4834 4.4834 4.5002 4.5002 k = 0.2551 0.2551 0.2551 ( 6547 PWs) bands (ev): -22.6926 -22.6926 -22.5719 -22.5719 -19.1839 -19.1839 -19.1833 -19.1833 -18.9956 -18.9956 -18.5940 -18.5940 -18.3816 -18.3816 -18.3809 -18.3809 -12.4097 -12.4097 -11.5067 -11.5067 -7.7019 -7.7019 -7.6974 -7.6974 -7.4140 -7.4140 -6.5513 -6.5513 -6.5431 -6.5431 -6.4732 -6.4732 -4.5093 -4.5093 -4.5083 -4.5083 -3.9431 -3.9431 -3.9386 -3.9386 -2.9760 -2.9760 -2.3745 -2.3745 -2.3704 -2.3704 -2.2962 -2.2962 -1.9389 -1.9389 -1.9294 -1.9294 -0.7497 -0.7497 -0.2609 -0.2609 -0.2487 -0.2487 -0.2010 -0.2010 -0.1917 -0.1917 0.8975 0.8975 3.2580 3.2580 3.7381 3.7381 3.7416 3.7416 4.1375 4.1375 4.4641 4.4641 4.4806 4.4806 k = 0.2653 0.2653 0.2653 ( 6547 PWs) bands (ev): -22.6924 -22.6924 -22.5716 -22.5716 -19.1844 -19.1844 -19.1837 -19.1837 -18.9992 -18.9992 -18.5906 -18.5906 -18.3816 -18.3816 -18.3809 -18.3809 -12.4123 -12.4123 -11.5012 -11.5012 -7.7014 -7.7014 -7.6968 -7.6968 -7.4181 -7.4181 -6.5573 -6.5573 -6.5492 -6.5492 -6.4743 -6.4743 -4.4940 -4.4940 -4.4932 -4.4932 -3.9430 -3.9430 -3.9384 -3.9384 -2.9853 -2.9853 -2.3749 -2.3749 -2.3708 -2.3708 -2.2911 -2.2911 -1.9452 -1.9452 -1.9358 -1.9358 -0.7435 -0.7435 -0.3299 -0.3299 -0.3188 -0.3188 -0.1319 -0.1319 -0.1214 -0.1214 0.8964 0.8964 3.2305 3.2305 3.7502 3.7502 3.7540 3.7540 4.2010 4.2010 4.4398 4.4398 4.4559 4.4559 k = 0.2755 0.2755 0.2755 ( 6541 PWs) bands (ev): -22.6928 -22.6928 -22.5704 -22.5704 -19.1848 -19.1848 -19.1842 -19.1842 -19.0050 -19.0050 -18.5849 -18.5849 -18.3816 -18.3816 -18.3809 -18.3809 -12.4198 -12.4198 -11.4897 -11.4897 -7.7002 -7.7002 -7.6957 -7.6957 -7.4233 -7.4233 -6.5645 -6.5645 -6.5564 -6.5564 -6.4780 -6.4780 -4.4833 -4.4833 -4.4825 -4.4825 -3.9356 -3.9356 -3.9310 -3.9310 -2.9885 -2.9885 -2.3750 -2.3750 -2.3709 -2.3709 -2.2860 -2.2860 -1.9514 -1.9514 -1.9421 -1.9421 -0.7420 -0.7420 -0.4011 -0.4011 -0.3903 -0.3903 -0.0620 -0.0620 -0.0512 -0.0512 0.8952 0.8952 3.2067 3.2067 3.7615 3.7615 3.7654 3.7654 4.2609 4.2609 4.4113 4.4113 4.4271 4.4271 k = 0.2857 0.2857 0.2857 ( 6535 PWs) bands (ev): -22.6939 -22.6939 -22.5686 -22.5686 -19.1852 -19.1852 -19.1846 -19.1846 -19.0125 -19.0125 -18.5771 -18.5771 -18.3817 -18.3817 -18.3810 -18.3810 -12.4317 -12.4317 -11.4727 -11.4727 -7.6985 -7.6985 -7.6939 -7.6939 -7.4295 -7.4295 -6.5726 -6.5726 -6.5647 -6.5647 -6.4841 -6.4841 -4.4771 -4.4771 -4.4764 -4.4764 -3.9209 -3.9209 -3.9163 -3.9163 -2.9856 -2.9856 -2.3749 -2.3749 -2.3707 -2.3707 -2.2809 -2.2809 -1.9575 -1.9575 -1.9482 -1.9482 -0.7455 -0.7455 -0.4730 -0.4730 -0.4623 -0.4623 0.0070 0.0070 0.0181 0.0181 0.8941 0.8941 3.1872 3.1872 3.7720 3.7720 3.7760 3.7760 4.3159 4.3159 4.3798 4.3798 4.3952 4.3952 k = 0.2959 0.2959 0.2959 ( 6559 PWs) bands (ev): -22.6956 -22.6956 -22.5661 -22.5661 -19.1856 -19.1856 -19.1850 -19.1850 -19.0216 -19.0216 -18.5676 -18.5676 -18.3817 -18.3817 -18.3810 -18.3810 -12.4475 -12.4475 -11.4509 -11.4509 -7.6962 -7.6962 -7.6916 -7.6916 -7.4367 -7.4367 -6.5817 -6.5817 -6.5738 -6.5738 -6.4927 -6.4927 -4.4752 -4.4752 -4.4746 -4.4746 -3.8993 -3.8993 -3.8947 -3.8947 -2.9764 -2.9764 -2.3744 -2.3744 -2.3702 -2.3702 -2.2759 -2.2759 -1.9633 -1.9633 -1.9542 -1.9542 -0.7541 -0.7541 -0.5453 -0.5453 -0.5348 -0.5348 0.0750 0.0750 0.0863 0.0863 0.8930 0.8930 3.1723 3.1723 3.7817 3.7817 3.7858 3.7858 4.3461 4.3461 4.3611 4.3611 4.3647 4.3647 k = 0.3061 0.3061 0.3061 ( 6545 PWs) bands (ev): -22.6977 -22.6977 -22.5631 -22.5631 -19.1860 -19.1860 -19.1853 -19.1853 -19.0319 -19.0319 -18.5568 -18.5568 -18.3818 -18.3818 -18.3811 -18.3811 -12.4663 -12.4663 -11.4249 -11.4249 -7.6933 -7.6933 -7.6887 -7.6887 -7.4448 -7.4448 -6.5915 -6.5915 -6.5838 -6.5838 -6.5036 -6.5036 -4.4771 -4.4771 -4.4766 -4.4766 -3.8716 -3.8716 -3.8671 -3.8671 -2.9610 -2.9610 -2.3734 -2.3734 -2.3692 -2.3692 -2.2710 -2.2710 -1.9690 -1.9690 -1.9599 -1.9599 -0.7681 -0.7681 -0.6180 -0.6180 -0.6076 -0.6076 0.1416 0.1416 0.1531 0.1531 0.8919 0.8919 3.1624 3.1624 3.7908 3.7908 3.7950 3.7950 4.3110 4.3110 4.3257 4.3257 4.4062 4.4062 k = 0.3163 0.3163 0.3163 ( 6545 PWs) bands (ev): -22.7001 -22.7001 -22.5597 -22.5597 -19.1863 -19.1863 -19.1857 -19.1857 -19.0431 -19.0431 -18.5449 -18.5449 -18.3819 -18.3819 -18.3812 -18.3812 -12.4876 -12.4876 -11.3957 -11.3957 -7.6899 -7.6899 -7.6853 -7.6853 -7.4537 -7.4537 -6.6021 -6.6021 -6.5946 -6.5946 -6.5167 -6.5167 -4.4819 -4.4819 -4.4814 -4.4814 -3.8388 -3.8388 -3.8344 -3.8344 -2.9396 -2.9396 -2.3720 -2.3720 -2.3677 -2.3677 -2.2662 -2.2662 -1.9743 -1.9743 -1.9653 -1.9653 -0.7875 -0.7875 -0.6909 -0.6909 -0.6806 -0.6806 0.2066 0.2066 0.2183 0.2183 0.8908 0.8908 3.1577 3.1577 3.7994 3.7994 3.8036 3.8036 4.2752 4.2752 4.2896 4.2896 4.4393 4.4393 k = 0.3265 0.3265 0.3265 ( 6557 PWs) bands (ev): -22.7029 -22.7029 -22.5559 -22.5559 -19.1867 -19.1867 -19.1861 -19.1861 -19.0549 -19.0549 -18.5322 -18.5322 -18.3819 -18.3819 -18.3812 -18.3812 -12.5105 -12.5105 -11.3639 -11.3639 -7.6861 -7.6861 -7.6814 -7.6814 -7.4633 -7.4633 -6.6134 -6.6134 -6.6060 -6.6060 -6.5316 -6.5316 -4.4890 -4.4890 -4.4885 -4.4885 -3.8017 -3.8017 -3.7975 -3.7975 -2.9123 -2.9123 -2.3700 -2.3700 -2.3656 -2.3656 -2.2615 -2.2615 -1.9793 -1.9793 -1.9704 -1.9704 -0.8124 -0.8124 -0.7640 -0.7640 -0.7538 -0.7538 0.2698 0.2698 0.2817 0.2817 0.8898 0.8898 3.1584 3.1584 3.8074 3.8074 3.8117 3.8117 4.2392 4.2392 4.2533 4.2533 4.4631 4.4631 k = 0.3367 0.3367 0.3367 ( 6557 PWs) bands (ev): -22.7058 -22.7058 -22.5519 -22.5519 -19.1870 -19.1870 -19.1864 -19.1864 -19.0671 -19.0671 -18.5191 -18.5191 -18.3820 -18.3820 -18.3813 -18.3813 -12.5346 -12.5346 -11.3303 -11.3303 -7.6817 -7.6817 -7.6770 -7.6770 -7.4735 -7.4735 -6.6252 -6.6252 -6.6180 -6.6180 -6.5482 -6.5482 -4.4975 -4.4975 -4.4971 -4.4971 -3.7615 -3.7615 -3.7574 -3.7574 -2.8793 -2.8793 -2.3672 -2.3672 -2.3628 -2.3628 -2.2570 -2.2570 -1.9840 -1.9840 -1.9751 -1.9751 -0.8430 -0.8430 -0.8367 -0.8367 -0.8270 -0.8270 0.3311 0.3311 0.3432 0.3432 0.8888 0.8888 3.1644 3.1644 3.8149 3.8149 3.8193 3.8193 4.2035 4.2035 4.2173 4.2173 4.4771 4.4771 k = 0.3469 0.3469 0.3469 ( 6545 PWs) bands (ev): -22.7089 -22.7089 -22.5478 -22.5478 -19.1874 -19.1874 -19.1868 -19.1868 -19.0794 -19.0794 -18.5058 -18.5058 -18.3820 -18.3820 -18.3813 -18.3813 -12.5591 -12.5591 -11.2956 -11.2956 -7.6770 -7.6770 -7.6723 -7.6723 -7.4843 -7.4843 -6.6373 -6.6373 -6.6303 -6.6303 -6.5660 -6.5660 -4.5070 -4.5070 -4.5066 -4.5066 -3.7188 -3.7188 -3.7150 -3.7150 -2.8410 -2.8410 -2.3637 -2.3637 -2.3591 -2.3591 -2.2526 -2.2526 -1.9881 -1.9881 -1.9794 -1.9794 -0.9103 -0.9103 -0.9001 -0.9001 -0.8779 -0.8779 0.3901 0.3901 0.4025 0.4025 0.8878 0.8878 3.1757 3.1757 3.8220 3.8220 3.8265 3.8265 4.1685 4.1685 4.1819 4.1819 4.4809 4.4809 k = 0.3571 0.3571 0.3571 ( 6536 PWs) bands (ev): -22.7120 -22.7120 -22.5436 -22.5436 -19.1877 -19.1877 -19.1871 -19.1871 -19.0915 -19.0915 -18.4925 -18.4925 -18.3821 -18.3821 -18.3814 -18.3814 -12.5838 -12.5838 -11.2602 -11.2602 -7.6720 -7.6720 -7.6672 -7.6672 -7.4955 -7.4955 -6.6497 -6.6497 -6.6429 -6.6429 -6.5847 -6.5847 -4.5170 -4.5170 -4.5166 -4.5166 -3.6746 -3.6746 -3.6711 -3.6711 -2.7975 -2.7975 -2.3592 -2.3592 -2.3545 -2.3545 -2.2484 -2.2484 -1.9918 -1.9918 -1.9831 -1.9831 -0.9831 -0.9831 -0.9730 -0.9730 -0.9186 -0.9186 0.4468 0.4468 0.4593 0.4593 0.8869 0.8869 3.1921 3.1921 3.8286 3.8286 3.8333 3.8333 4.1346 4.1346 4.1476 4.1476 4.4749 4.4749 k = 0.3673 0.3673 0.3673 ( 6542 PWs) bands (ev): -22.7150 -22.7150 -22.5395 -22.5395 -19.1880 -19.1880 -19.1874 -19.1874 -19.1035 -19.1035 -18.4794 -18.4794 -18.3822 -18.3822 -18.3815 -18.3815 -12.6081 -12.6081 -11.2249 -11.2249 -7.6668 -7.6668 -7.6619 -7.6619 -7.5070 -7.5070 -6.6622 -6.6622 -6.6556 -6.6556 -6.6040 -6.6040 -4.5271 -4.5271 -4.5267 -4.5267 -3.6296 -3.6296 -3.6263 -3.6263 -2.7494 -2.7494 -2.3537 -2.3537 -2.3488 -2.3488 -2.2445 -2.2445 -1.9949 -1.9949 -1.9863 -1.9863 -1.0555 -1.0555 -1.0455 -1.0455 -0.9641 -0.9641 0.5008 0.5008 0.5136 0.5136 0.8861 0.8861 3.2136 3.2136 3.8348 3.8348 3.8396 3.8396 4.1019 4.1019 4.1146 4.1146 4.4595 4.4595 k = 0.3776 0.3776 0.3776 ( 6560 PWs) bands (ev): -22.7180 -22.7180 -22.5354 -22.5354 -19.1883 -19.1883 -19.1876 -19.1876 -19.1150 -19.1150 -18.4666 -18.4666 -18.3822 -18.3822 -18.3815 -18.3815 -12.6318 -12.6318 -11.1900 -11.1900 -7.6613 -7.6613 -7.6564 -7.6564 -7.5187 -7.5187 -6.6746 -6.6746 -6.6682 -6.6682 -6.6233 -6.6233 -4.5370 -4.5370 -4.5367 -4.5367 -3.5844 -3.5844 -3.5813 -3.5813 -2.6968 -2.6968 -2.3470 -2.3470 -2.3419 -2.3419 -2.2407 -2.2407 -1.9973 -1.9973 -1.9887 -1.9887 -1.1275 -1.1275 -1.1175 -1.1175 -1.0142 -1.0142 0.5520 0.5520 0.5650 0.5650 0.8853 0.8853 3.2398 3.2398 3.8405 3.8405 3.8455 3.8455 4.0708 4.0708 4.0831 4.0831 4.4356 4.4356 k = 0.3878 0.3878 0.3878 ( 6563 PWs) bands (ev): -22.7209 -22.7209 -22.5315 -22.5315 -19.1885 -19.1885 -19.1879 -19.1879 -19.1260 -19.1260 -18.4544 -18.4544 -18.3823 -18.3823 -18.3816 -18.3816 -12.6544 -12.6544 -11.1561 -11.1561 -7.6558 -7.6558 -7.6508 -7.6508 -7.5305 -7.5305 -6.6869 -6.6869 -6.6807 -6.6807 -6.6425 -6.6425 -4.5465 -4.5465 -4.5462 -4.5462 -3.5396 -3.5396 -3.5368 -3.5368 -2.6402 -2.6402 -2.3390 -2.3390 -2.3336 -2.3336 -2.2372 -2.2372 -1.9989 -1.9989 -1.9904 -1.9904 -1.1988 -1.1988 -1.1889 -1.1889 -1.0686 -1.0686 0.6001 0.6001 0.6133 0.6133 0.8845 0.8845 3.2705 3.2705 3.8458 3.8458 3.8510 3.8510 4.0415 4.0415 4.0534 4.0534 4.4042 4.4042 k = 0.3980 0.3980 0.3980 ( 6560 PWs) bands (ev): -22.7236 -22.7236 -22.5278 -22.5278 -19.1887 -19.1887 -19.1881 -19.1881 -19.1364 -19.1364 -18.4428 -18.4428 -18.3824 -18.3824 -18.3817 -18.3817 -12.6758 -12.6758 -11.1235 -11.1235 -7.6503 -7.6503 -7.6452 -7.6452 -7.5422 -7.5422 -6.6988 -6.6988 -6.6929 -6.6929 -6.6611 -6.6611 -4.5555 -4.5555 -4.5553 -4.5553 -3.4959 -3.4959 -3.4935 -3.4935 -2.5798 -2.5798 -2.3296 -2.3296 -2.3240 -2.3240 -2.2339 -2.2339 -1.9995 -1.9995 -1.9910 -1.9910 -1.2692 -1.2692 -1.2593 -1.2593 -1.1269 -1.1269 0.6450 0.6450 0.6584 0.6584 0.8838 0.8838 3.3054 3.3054 3.8504 3.8504 3.8560 3.8560 4.0144 4.0144 4.0257 4.0257 4.3664 4.3664 k = 0.4082 0.4082 0.4082 ( 6566 PWs) bands (ev): -22.7261 -22.7261 -22.5243 -22.5243 -19.1890 -19.1890 -19.1884 -19.1884 -19.1460 -19.1460 -18.4320 -18.4320 -18.3824 -18.3824 -18.3817 -18.3817 -12.6958 -12.6958 -11.0927 -11.0927 -7.6449 -7.6449 -7.6398 -7.6398 -7.5536 -7.5536 -6.7102 -6.7102 -6.7045 -6.7045 -6.6788 -6.6788 -4.5639 -4.5639 -4.5637 -4.5637 -3.4539 -3.4539 -3.4518 -3.4518 -2.5162 -2.5162 -2.3189 -2.3189 -2.3129 -2.3129 -2.2308 -2.2308 -1.9989 -1.9989 -1.9904 -1.9904 -1.3385 -1.3385 -1.3287 -1.3287 -1.1889 -1.1889 0.6863 0.6863 0.7000 0.7000 0.8833 0.8833 3.3443 3.3443 3.8545 3.8545 3.8605 3.8605 3.9895 3.9895 4.0002 4.0002 4.3233 4.3233 k = 0.4184 0.4184 0.4184 ( 6572 PWs) bands (ev): -22.7284 -22.7284 -22.5211 -22.5211 -19.1892 -19.1892 -19.1886 -19.1886 -19.1548 -19.1548 -18.4220 -18.4220 -18.3825 -18.3825 -18.3818 -18.3818 -12.7141 -12.7141 -11.0641 -11.0641 -7.6396 -7.6396 -7.6345 -7.6345 -7.5645 -7.5645 -6.7209 -6.7209 -6.7156 -6.7156 -6.6953 -6.6953 -4.5716 -4.5716 -4.5714 -4.5714 -3.4143 -3.4143 -3.4125 -3.4125 -2.4495 -2.4495 -2.3067 -2.3067 -2.3005 -2.3005 -2.2281 -2.2281 -1.9968 -1.9968 -1.9883 -1.9883 -1.4065 -1.4065 -1.3967 -1.3967 -1.2542 -1.2542 0.7239 0.7239 0.7379 0.7379 0.8828 0.8828 3.3866 3.3866 3.8576 3.8576 3.8643 3.8643 3.9674 3.9674 3.9772 3.9772 4.2758 4.2758 k = 0.4286 0.4286 0.4286 ( 6575 PWs) bands (ev): -22.7305 -22.7305 -22.5182 -22.5182 -19.1893 -19.1893 -19.1887 -19.1887 -19.1627 -19.1627 -18.4130 -18.4130 -18.3825 -18.3825 -18.3818 -18.3818 -12.7306 -12.7306 -11.0379 -11.0379 -7.6347 -7.6347 -7.6296 -7.6296 -7.5747 -7.5747 -6.7308 -6.7308 -6.7258 -6.7258 -6.7103 -6.7103 -4.5784 -4.5784 -4.5783 -4.5783 -3.3776 -3.3776 -3.3761 -3.3761 -2.3802 -2.3802 -2.2935 -2.2935 -2.2869 -2.2869 -2.2256 -2.2256 -1.9928 -1.9928 -1.9843 -1.9843 -1.4727 -1.4727 -1.4631 -1.4631 -1.3223 -1.3223 0.7576 0.7576 0.7719 0.7719 0.8824 0.8824 3.4322 3.4322 3.8598 3.8598 3.8674 3.8674 3.9482 3.9482 3.9569 3.9569 4.2248 4.2248 k = 0.4388 0.4388 0.4388 ( 6578 PWs) bands (ev): -22.7324 -22.7324 -22.5156 -22.5156 -19.1895 -19.1895 -19.1889 -19.1889 -19.1697 -19.1697 -18.4051 -18.4051 -18.3826 -18.3826 -18.3819 -18.3819 -12.7451 -12.7451 -11.0146 -11.0146 -7.6302 -7.6302 -7.6251 -7.6251 -7.5841 -7.5841 -6.7398 -6.7398 -6.7352 -6.7352 -6.7235 -6.7235 -4.5844 -4.5844 -4.5843 -4.5843 -3.3444 -3.3444 -3.3433 -3.3433 -2.3088 -2.3088 -2.2793 -2.2793 -2.2725 -2.2725 -2.2233 -2.2233 -1.9863 -1.9863 -1.9778 -1.9778 -1.5370 -1.5370 -1.5274 -1.5274 -1.3930 -1.3930 0.7871 0.7871 0.8018 0.8018 0.8822 0.8822 3.4806 3.4806 3.8606 3.8606 3.8696 3.8696 3.9324 3.9324 3.9396 3.9396 4.1711 4.1711 k = 0.4490 0.4490 0.4490 ( 6596 PWs) bands (ev): -22.7340 -22.7340 -22.5134 -22.5134 -19.1896 -19.1896 -19.1890 -19.1890 -19.1757 -19.1757 -18.3983 -18.3983 -18.3826 -18.3826 -18.3819 -18.3819 -12.7576 -12.7576 -10.9943 -10.9943 -7.6262 -7.6262 -7.6212 -7.6212 -7.5924 -7.5924 -6.7476 -6.7476 -6.7437 -6.7437 -6.7347 -6.7347 -4.5895 -4.5895 -4.5895 -4.5895 -3.3153 -3.3153 -3.3145 -3.3145 -2.2656 -2.2656 -2.2579 -2.2579 -2.2348 -2.2348 -2.2214 -2.2214 -1.9766 -1.9766 -1.9681 -1.9681 -1.5989 -1.5989 -1.5894 -1.5894 -1.4658 -1.4658 0.8122 0.8122 0.8274 0.8274 0.8822 0.8822 3.5314 3.5314 3.8597 3.8597 3.8705 3.8705 3.9204 3.9204 3.9257 3.9257 4.1153 4.1153 k = 0.4592 0.4592 0.4592 ( 6596 PWs) bands (ev): -22.7353 -22.7353 -22.5115 -22.5115 -19.1897 -19.1897 -19.1891 -19.1891 -19.1807 -19.1807 -18.3926 -18.3926 -18.3826 -18.3826 -18.3820 -18.3820 -12.7680 -12.7680 -10.9773 -10.9773 -7.6227 -7.6227 -7.6180 -7.6180 -7.5992 -7.5992 -6.7542 -6.7542 -6.7512 -6.7512 -6.7437 -6.7437 -4.5937 -4.5937 -4.5937 -4.5937 -3.2908 -3.2908 -3.2902 -3.2902 -2.2520 -2.2520 -2.2440 -2.2440 -2.2196 -2.2196 -2.1598 -2.1598 -1.9630 -1.9630 -1.9545 -1.9545 -1.6579 -1.6579 -1.6485 -1.6485 -1.5404 -1.5404 0.8327 0.8327 0.8486 0.8486 0.8825 0.8825 3.5843 3.5843 3.8572 3.8572 3.8700 3.8700 3.9122 3.9122 3.9155 3.9155 4.0582 4.0582 k = 0.4694 0.4694 0.4694 ( 6596 PWs) bands (ev): -22.7363 -22.7363 -22.5101 -22.5101 -19.1898 -19.1898 -19.1892 -19.1892 -19.1845 -19.1845 -18.3882 -18.3882 -18.3826 -18.3826 -18.3820 -18.3820 -12.7761 -12.7761 -10.9639 -10.9639 -7.6200 -7.6200 -7.6159 -7.6159 -7.6043 -7.6043 -6.7595 -6.7595 -6.7575 -6.7575 -6.7505 -6.7505 -4.5970 -4.5970 -4.5970 -4.5970 -3.2712 -3.2712 -3.2709 -3.2709 -2.2403 -2.2403 -2.2317 -2.2317 -2.2179 -2.2179 -2.0835 -2.0835 -1.9446 -1.9446 -1.9359 -1.9359 -1.7135 -1.7135 -1.7042 -1.7042 -1.6164 -1.6164 0.8482 0.8482 0.8653 0.8653 0.8832 0.8832 3.6386 3.6386 3.8537 3.8537 3.8681 3.8681 3.9073 3.9073 3.9090 3.9090 4.0004 4.0004 k = 0.4796 0.4796 0.4796 ( 6596 PWs) bands (ev): -22.7371 -22.7371 -22.5090 -22.5090 -19.1899 -19.1899 -19.1893 -19.1893 -19.1873 -19.1873 -18.3851 -18.3851 -18.3826 -18.3826 -18.3820 -18.3820 -12.7819 -12.7819 -10.9542 -10.9542 -7.6180 -7.6180 -7.6153 -7.6153 -7.6071 -7.6071 -6.7633 -6.7633 -6.7624 -6.7624 -6.7551 -6.7551 -4.5994 -4.5994 -4.5994 -4.5994 -3.2570 -3.2570 -3.2569 -3.2569 -2.2317 -2.2317 -2.2220 -2.2220 -2.2162 -2.2162 -2.0062 -2.0062 -1.9206 -1.9206 -1.9117 -1.9117 -1.7651 -1.7651 -1.7560 -1.7560 -1.6935 -1.6935 0.8586 0.8586 0.8772 0.8772 0.8846 0.8846 3.6936 3.6936 3.8501 3.8501 3.8657 3.8657 3.9046 3.9046 3.9054 3.9054 3.9433 3.9433 k = 0.4898 0.4898 0.4898 ( 6596 PWs) bands (ev): -22.7375 -22.7375 -22.5084 -22.5084 -19.1901 -19.1901 -19.1893 -19.1893 -19.1889 -19.1889 -18.3834 -18.3834 -18.3823 -18.3823 -18.3820 -18.3820 -12.7854 -12.7854 -10.9484 -10.9484 -7.6167 -7.6167 -7.6159 -7.6159 -7.6079 -7.6079 -6.7656 -6.7656 -6.7654 -6.7654 -6.7578 -6.7578 -4.6008 -4.6008 -4.6008 -4.6008 -3.2484 -3.2484 -3.2483 -3.2483 -2.2267 -2.2267 -2.2159 -2.2159 -2.2146 -2.2146 -1.9284 -1.9284 -1.8907 -1.8907 -1.8816 -1.8816 -1.8121 -1.8121 -1.8032 -1.8032 -1.7711 -1.7711 0.8641 0.8641 0.8845 0.8845 0.8861 0.8861 3.7465 3.7465 3.8463 3.8463 3.8638 3.8638 3.8899 3.8899 3.9037 3.9037 3.9037 3.9037 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -22.7377 -22.7377 -22.5082 -22.5082 -19.1903 -19.1903 -19.1893 -19.1893 -19.1893 -19.1893 -18.3831 -18.3831 -18.3820 -18.3820 -18.3820 -18.3820 -12.7866 -12.7866 -10.9464 -10.9464 -7.6163 -7.6163 -7.6163 -7.6163 -7.6079 -7.6079 -6.7664 -6.7664 -6.7664 -6.7664 -6.7587 -6.7587 -4.6013 -4.6013 -4.6013 -4.6013 -3.2455 -3.2455 -3.2455 -3.2455 -2.2253 -2.2253 -2.2138 -2.2138 -2.2138 -2.2138 -1.8612 -1.8612 -1.8563 -1.8563 -1.8464 -1.8464 -1.8464 -1.8464 -1.8442 -1.8442 -1.8442 -1.8442 0.8656 0.8656 0.8868 0.8868 0.8868 0.8868 3.7787 3.7787 3.8395 3.8395 3.8630 3.8630 3.8630 3.8630 3.9032 3.9032 3.9032 3.9032 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -22.7377 -22.7377 -22.5082 -22.5082 -19.1903 -19.1903 -19.1893 -19.1893 -19.1893 -19.1893 -18.3831 -18.3831 -18.3820 -18.3820 -18.3820 -18.3820 -12.7866 -12.7866 -10.9464 -10.9464 -7.6163 -7.6163 -7.6163 -7.6163 -7.6079 -7.6079 -6.7664 -6.7664 -6.7664 -6.7664 -6.7587 -6.7587 -4.6013 -4.6013 -4.6013 -4.6013 -3.2455 -3.2455 -3.2455 -3.2455 -2.2253 -2.2253 -2.2138 -2.2138 -2.2138 -2.2138 -1.8612 -1.8612 -1.8563 -1.8563 -1.8464 -1.8464 -1.8464 -1.8464 -1.8442 -1.8442 -1.8442 -1.8442 0.8656 0.8656 0.8868 0.8868 0.8868 0.8868 3.7787 3.7787 3.8395 3.8395 3.8630 3.8630 3.8630 3.8630 3.9032 3.9032 3.9032 3.9032 k = 0.4875 0.5000 0.4875 ( 6598 PWs) bands (ev): -22.7375 -22.7375 -22.5084 -22.5084 -19.1901 -19.1901 -19.1893 -19.1893 -19.1889 -19.1889 -18.3834 -18.3834 -18.3823 -18.3823 -18.3820 -18.3820 -12.7854 -12.7854 -10.9484 -10.9484 -7.6168 -7.6168 -7.6158 -7.6158 -7.6078 -7.6078 -6.7658 -6.7658 -6.7652 -6.7652 -6.7578 -6.7578 -4.6009 -4.6009 -4.6008 -4.6008 -3.2486 -3.2486 -3.2481 -3.2481 -2.2271 -2.2271 -2.2165 -2.2165 -2.2137 -2.2137 -1.9182 -1.9182 -1.9149 -1.9149 -1.8480 -1.8480 -1.8453 -1.8453 -1.7817 -1.7817 -1.7789 -1.7789 0.8641 0.8641 0.8846 0.8846 0.8860 0.8860 3.7466 3.7466 3.8462 3.8462 3.8636 3.8636 3.8901 3.8901 3.9027 3.9027 3.9047 3.9047 k = 0.4750 0.5000 0.4750 ( 6598 PWs) bands (ev): -22.7371 -22.7371 -22.5090 -22.5090 -19.1900 -19.1900 -19.1893 -19.1893 -19.1872 -19.1872 -18.3851 -18.3851 -18.3826 -18.3826 -18.3820 -18.3820 -12.7819 -12.7819 -10.9542 -10.9542 -7.6185 -7.6185 -7.6151 -7.6151 -7.6068 -7.6068 -6.7640 -6.7640 -6.7619 -6.7619 -6.7549 -6.7549 -4.5995 -4.5995 -4.5993 -4.5993 -3.2579 -3.2579 -3.2559 -3.2559 -2.2363 -2.2363 -2.2223 -2.2223 -2.2124 -2.2124 -1.9841 -1.9841 -1.9733 -1.9733 -1.8431 -1.8431 -1.8322 -1.8322 -1.7130 -1.7130 -1.7064 -1.7064 0.8584 0.8584 0.8784 0.8784 0.8836 0.8836 3.6939 3.6939 3.8494 3.8494 3.8655 3.8655 3.9007 3.9007 3.9091 3.9091 3.9441 3.9441 k = 0.4625 0.5000 0.4625 ( 6598 PWs) bands (ev): -22.7363 -22.7363 -22.5101 -22.5101 -19.1899 -19.1899 -19.1892 -19.1892 -19.1844 -19.1844 -18.3882 -18.3882 -18.3826 -18.3826 -18.3820 -18.3820 -12.7761 -12.7761 -10.9640 -10.9640 -7.6215 -7.6215 -7.6156 -7.6156 -7.6030 -7.6030 -6.7612 -6.7612 -6.7571 -6.7571 -6.7492 -6.7492 -4.5974 -4.5974 -4.5967 -4.5967 -3.2733 -3.2733 -3.2686 -3.2686 -2.2540 -2.2540 -2.2327 -2.2327 -2.2089 -2.2089 -2.0497 -2.0497 -2.0208 -2.0208 -1.8349 -1.8349 -1.8121 -1.8121 -1.6439 -1.6439 -1.6313 -1.6313 0.8466 0.8466 0.8705 0.8705 0.8796 0.8796 3.6393 3.6393 3.8516 3.8516 3.8691 3.8691 3.8978 3.8978 3.9173 3.9173 4.0022 4.0022 k = 0.4500 0.5000 0.4500 ( 6598 PWs) bands (ev): -22.7353 -22.7353 -22.5116 -22.5116 -19.1899 -19.1899 -19.1891 -19.1891 -19.1805 -19.1805 -18.3927 -18.3927 -18.3826 -18.3826 -18.3819 -18.3819 -12.7679 -12.7679 -10.9774 -10.9774 -7.6260 -7.6260 -7.6173 -7.6173 -7.5966 -7.5966 -6.7576 -6.7576 -6.7513 -6.7513 -6.7404 -6.7404 -4.5943 -4.5943 -4.5931 -4.5931 -3.2944 -3.2944 -3.2860 -3.2860 -2.2773 -2.2773 -2.2531 -2.2531 -2.2036 -2.2036 -2.1142 -2.1142 -2.0529 -2.0529 -1.8234 -1.8234 -1.7866 -1.7866 -1.5746 -1.5746 -1.5546 -1.5546 0.8274 0.8274 0.8623 0.8623 0.8741 0.8741 3.5855 3.5855 3.8526 3.8526 3.8749 3.8749 3.8938 3.8938 3.9293 3.9293 4.0614 4.0614 k = 0.4375 0.5000 0.4375 ( 6590 PWs) bands (ev): -22.7340 -22.7340 -22.5134 -22.5134 -19.1899 -19.1899 -19.1889 -19.1889 -19.1754 -19.1754 -18.3984 -18.3984 -18.3826 -18.3826 -18.3819 -18.3819 -12.7575 -12.7575 -10.9944 -10.9944 -7.6319 -7.6319 -7.6195 -7.6195 -7.5880 -7.5880 -6.7531 -6.7531 -6.7446 -6.7446 -6.7286 -6.7286 -4.5905 -4.5905 -4.5884 -4.5884 -3.3209 -3.3209 -3.3077 -3.3077 -2.3041 -2.3041 -2.2851 -2.2851 -2.1973 -2.1973 -2.1773 -2.1773 -2.0681 -2.0681 -1.8086 -1.8086 -1.7572 -1.7572 -1.5053 -1.5053 -1.4769 -1.4769 0.8013 0.8013 0.8534 0.8534 0.8671 0.8671 3.5333 3.5333 3.8517 3.8517 3.8833 3.8833 3.8891 3.8891 3.9454 3.9454 4.1204 4.1204 k = 0.4250 0.5000 0.4250 ( 6580 PWs) bands (ev): -22.7324 -22.7324 -22.5156 -22.5156 -19.1900 -19.1900 -19.1887 -19.1887 -19.1693 -19.1693 -18.4053 -18.4053 -18.3826 -18.3826 -18.3818 -18.3818 -12.7450 -12.7450 -11.0148 -11.0148 -7.6389 -7.6389 -7.6223 -7.6223 -7.5776 -7.5776 -6.7478 -6.7478 -6.7369 -6.7369 -6.7141 -6.7141 -4.5859 -4.5859 -4.5826 -4.5826 -3.3523 -3.3523 -3.3331 -3.3331 -2.3336 -2.3336 -2.3248 -2.3248 -2.2391 -2.2391 -2.1902 -2.1902 -2.0698 -2.0698 -1.7905 -1.7905 -1.7251 -1.7251 -1.4360 -1.4360 -1.3987 -1.3987 0.7690 0.7690 0.8431 0.8431 0.8588 0.8588 3.4830 3.4830 3.8493 3.8493 3.8831 3.8831 3.8949 3.8949 3.9652 3.9652 4.1788 4.1788 k = 0.4125 0.5000 0.4125 ( 6572 PWs) bands (ev): -22.7305 -22.7305 -22.5182 -22.5182 -19.1901 -19.1901 -19.1885 -19.1885 -19.1621 -19.1621 -18.4134 -18.4134 -18.3825 -18.3825 -18.3817 -18.3817 -12.7303 -12.7303 -11.0384 -11.0384 -7.6469 -7.6469 -7.6255 -7.6255 -7.5655 -7.5655 -6.7417 -6.7417 -6.7285 -6.7285 -6.6974 -6.6974 -4.5805 -4.5805 -4.5758 -4.5758 -3.3882 -3.3882 -3.3620 -3.3620 -2.3706 -2.3706 -2.3619 -2.3619 -2.2992 -2.2992 -2.1830 -2.1830 -2.0628 -2.0628 -1.7692 -1.7692 -1.6910 -1.6910 -1.3668 -1.3668 -1.3205 -1.3205 0.7312 0.7312 0.8313 0.8313 0.8492 0.8492 3.4351 3.4351 3.8457 3.8457 3.8771 3.8771 3.9082 3.9082 3.9884 3.9884 4.2358 4.2358 k = 0.4000 0.5000 0.4000 ( 6562 PWs) bands (ev): -22.7284 -22.7284 -22.5212 -22.5212 -19.1902 -19.1902 -19.1881 -19.1881 -19.1540 -19.1540 -18.4225 -18.4225 -18.3825 -18.3825 -18.3816 -18.3816 -12.7135 -12.7135 -11.0649 -11.0649 -7.6557 -7.6557 -7.6291 -7.6291 -7.5519 -7.5519 -6.7347 -6.7347 -6.7196 -6.7196 -6.6786 -6.6786 -4.5745 -4.5745 -4.5678 -4.5678 -3.4278 -3.4278 -3.3937 -3.3937 -2.4142 -2.4142 -2.3936 -2.3936 -2.3575 -2.3575 -2.1758 -2.1758 -2.0506 -2.0506 -1.7450 -1.7450 -1.6555 -1.6555 -1.2980 -1.2980 -1.2426 -1.2426 0.6883 0.6883 0.8177 0.8177 0.8382 0.8382 3.3899 3.3899 3.8410 3.8410 3.8708 3.8708 3.9236 3.9236 4.0146 4.0146 4.2911 4.2911 k = 0.3875 0.5000 0.3875 ( 6554 PWs) bands (ev): -22.7260 -22.7260 -22.5245 -22.5245 -19.1902 -19.1902 -19.1878 -19.1878 -19.1449 -19.1449 -18.4327 -18.4327 -18.3825 -18.3825 -18.3815 -18.3815 -12.6948 -12.6948 -11.0941 -11.0941 -7.6651 -7.6651 -7.6331 -7.6331 -7.5369 -7.5369 -6.7270 -6.7270 -6.7103 -6.7103 -6.6580 -6.6580 -4.5679 -4.5679 -4.5586 -4.5586 -3.4707 -3.4707 -3.4280 -3.4280 -2.4571 -2.4571 -2.4254 -2.4254 -2.4135 -2.4135 -2.1689 -2.1689 -2.0350 -2.0350 -1.7179 -1.7179 -1.6191 -1.6191 -1.2296 -1.2296 -1.1654 -1.1654 0.6405 0.6405 0.8025 0.8025 0.8260 0.8260 3.3477 3.3477 3.8354 3.8354 3.8644 3.8644 3.9410 3.9410 4.0434 4.0434 4.3439 4.3439 k = 0.3750 0.5000 0.3750 ( 6550 PWs) bands (ev): -22.7234 -22.7234 -22.5280 -22.5280 -19.1903 -19.1903 -19.1874 -19.1874 -19.1349 -19.1349 -18.4438 -18.4438 -18.3824 -18.3824 -18.3813 -18.3813 -12.6743 -12.6743 -11.1256 -11.1256 -7.6750 -7.6750 -7.6374 -7.6374 -7.5208 -7.5208 -6.7184 -6.7184 -6.7010 -6.7010 -6.6359 -6.6359 -4.5607 -4.5607 -4.5483 -4.5483 -3.5160 -3.5160 -3.4643 -3.4643 -2.4981 -2.4981 -2.4684 -2.4684 -2.4558 -2.4558 -2.1624 -2.1624 -2.0173 -2.0173 -1.6882 -1.6882 -1.5820 -1.5820 -1.1619 -1.1619 -1.0893 -1.0893 0.5882 0.5882 0.7856 0.7856 0.8123 0.8123 3.3086 3.3086 3.8290 3.8290 3.8583 3.8583 3.9601 3.9601 4.0746 4.0746 4.3938 4.3938 k = 0.3625 0.5000 0.3625 ( 6554 PWs) bands (ev): -22.7205 -22.7205 -22.5319 -22.5319 -19.1904 -19.1904 -19.1870 -19.1870 -19.1241 -19.1241 -18.4559 -18.4559 -18.3824 -18.3824 -18.3812 -18.3812 -12.6521 -12.6521 -11.1593 -11.1593 -7.6851 -7.6851 -7.6421 -7.6421 -7.5035 -7.5035 -6.7090 -6.7090 -6.6920 -6.6920 -6.6126 -6.6126 -4.5530 -4.5530 -4.5367 -4.5367 -3.5632 -3.5632 -3.5024 -3.5024 -2.5367 -2.5367 -2.5198 -2.5198 -2.4871 -2.4871 -2.1563 -2.1563 -1.9983 -1.9983 -1.6563 -1.6563 -1.5444 -1.5444 -1.0948 -1.0948 -1.0144 -1.0144 0.5317 0.5317 0.7671 0.7671 0.7973 0.7973 3.2731 3.2731 3.8219 3.8219 3.8525 3.8526 3.9809 3.9809 4.1076 4.1076 4.4401 4.4401 k = 0.3500 0.5000 0.3500 ( 6554 PWs) bands (ev): -22.7175 -22.7175 -22.5360 -22.5360 -19.1904 -19.1904 -19.1865 -19.1865 -19.1125 -19.1125 -18.4687 -18.4687 -18.3824 -18.3824 -18.3810 -18.3810 -12.6282 -12.6282 -11.1947 -11.1947 -7.6954 -7.6954 -7.6470 -7.6470 -7.4853 -7.4853 -6.6990 -6.6990 -6.6835 -6.6835 -6.5885 -6.5885 -4.5449 -4.5449 -4.5240 -4.5240 -3.6116 -3.6116 -3.5419 -3.5419 -2.5729 -2.5729 -2.5686 -2.5686 -2.5177 -2.5177 -2.1508 -2.1508 -1.9785 -1.9785 -1.6223 -1.6223 -1.5065 -1.5065 -1.0286 -1.0286 -0.9412 -0.9412 0.4714 0.4714 0.7472 0.7472 0.7808 0.7808 3.2412 3.2412 3.8141 3.8141 3.8475 3.8475 4.0033 4.0033 4.1424 4.1424 4.4821 4.4821 k = 0.3375 0.5000 0.3375 ( 6554 PWs) bands (ev): -22.7142 -22.7142 -22.5403 -22.5403 -19.1905 -19.1905 -19.1861 -19.1861 -19.1002 -19.1002 -18.4823 -18.4823 -18.3824 -18.3824 -18.3809 -18.3809 -12.6029 -12.6029 -11.2317 -11.2317 -7.7057 -7.7057 -7.6522 -7.6522 -7.4662 -7.4662 -6.6882 -6.6882 -6.6757 -6.6757 -6.5639 -6.5639 -4.5364 -4.5364 -4.5101 -4.5101 -3.6605 -3.6605 -3.5825 -3.5825 -2.6147 -2.6147 -2.6065 -2.6065 -2.5476 -2.5476 -2.1457 -2.1457 -1.9584 -1.9584 -1.5865 -1.5865 -1.4684 -1.4684 -0.9634 -0.9634 -0.8698 -0.8698 0.4074 0.4074 0.7258 0.7258 0.7630 0.7630 3.2133 3.2133 3.8057 3.8057 3.8432 3.8432 4.0271 4.0271 4.1784 4.1784 4.5191 4.5191 k = 0.3250 0.5000 0.3250 ( 6550 PWs) bands (ev): -22.7108 -22.7108 -22.5448 -22.5448 -19.1905 -19.1905 -19.1856 -19.1856 -19.0873 -19.0873 -18.4965 -18.4965 -18.3824 -18.3824 -18.3807 -18.3807 -12.5763 -12.5763 -11.2700 -11.2700 -7.7158 -7.7158 -7.6577 -7.6577 -7.4463 -7.4463 -6.6770 -6.6770 -6.6688 -6.6688 -6.5392 -6.5392 -4.5277 -4.5277 -4.4951 -4.4951 -3.7092 -3.7092 -3.6239 -3.6239 -2.6575 -2.6575 -2.6378 -2.6378 -2.5766 -2.5766 -2.1410 -2.1410 -1.9383 -1.9383 -1.5493 -1.5493 -1.4303 -1.4303 -0.8993 -0.8993 -0.8004 -0.8004 0.3401 0.3401 0.7031 0.7031 0.7438 0.7438 3.1894 3.1894 3.7967 3.7967 3.8400 3.8400 4.0523 4.0523 4.2154 4.2154 4.5505 4.5505 k = 0.3125 0.5000 0.3125 ( 6546 PWs) bands (ev): -22.7073 -22.7073 -22.5495 -22.5495 -19.1904 -19.1904 -19.1850 -19.1850 -19.0739 -19.0739 -18.5113 -18.5113 -18.3823 -18.3823 -18.3806 -18.3806 -12.5485 -12.5485 -11.3092 -11.3092 -7.7256 -7.7256 -7.6633 -7.6633 -7.4257 -7.4257 -6.6669 -6.6669 -6.6615 -6.6615 -6.5147 -6.5147 -4.5188 -4.5188 -4.4790 -4.4790 -3.7573 -3.7573 -3.6660 -3.6660 -2.6968 -2.6968 -2.6668 -2.6668 -2.6048 -2.6048 -2.1367 -2.1367 -1.9186 -1.9186 -1.5108 -1.5108 -1.3921 -1.3921 -0.8365 -0.8365 -0.7332 -0.7332 0.2697 0.2697 0.6791 0.6791 0.7232 0.7232 3.1699 3.1699 3.7873 3.7873 3.8381 3.8381 4.0788 4.0788 4.2531 4.2531 4.5758 4.5758 k = 0.3000 0.5000 0.3000 ( 6546 PWs) bands (ev): -22.7036 -22.7036 -22.5543 -22.5543 -19.1903 -19.1903 -19.1845 -19.1845 -19.0599 -19.0599 -18.5266 -18.5266 -18.3823 -18.3823 -18.3804 -18.3804 -12.5196 -12.5196 -11.3491 -11.3491 -7.7350 -7.7350 -7.6690 -7.6690 -7.4045 -7.4045 -6.6616 -6.6616 -6.6503 -6.6503 -6.4908 -6.4908 -4.5098 -4.5098 -4.4619 -4.4619 -3.8042 -3.8042 -3.7084 -3.7084 -2.7324 -2.7324 -2.6936 -2.6936 -2.6319 -2.6319 -2.1329 -2.1329 -1.8994 -1.8994 -1.4712 -1.4712 -1.3540 -1.3540 -0.7750 -0.7750 -0.6684 -0.6684 0.1965 0.1965 0.6539 0.6539 0.7013 0.7013 3.1547 3.1547 3.7774 3.7774 3.8374 3.8374 4.1064 4.1064 4.2912 4.2912 4.5942 4.5942 k = 0.2875 0.5000 0.2875 ( 6542 PWs) bands (ev): -22.6998 -22.6998 -22.5592 -22.5592 -19.1902 -19.1902 -19.1840 -19.1840 -19.0455 -19.0455 -18.5423 -18.5423 -18.3823 -18.3823 -18.3803 -18.3803 -12.4899 -12.4899 -11.3894 -11.3894 -7.7440 -7.7440 -7.6748 -7.6748 -7.3827 -7.3827 -6.6594 -6.6594 -6.6373 -6.6373 -6.4677 -6.4677 -4.5008 -4.5008 -4.4439 -4.4439 -3.8493 -3.8493 -3.7509 -3.7509 -2.7638 -2.7638 -2.7184 -2.7184 -2.6580 -2.6580 -2.1293 -2.1293 -1.8812 -1.8812 -1.4308 -1.4308 -1.3160 -1.3160 -0.7150 -0.7150 -0.6061 -0.6061 0.1206 0.1206 0.6277 0.6277 0.6781 0.6781 3.1441 3.1441 3.7671 3.7671 3.8383 3.8383 4.1349 4.1349 4.3295 4.3295 4.6057 4.6057 k = 0.2750 0.5000 0.2750 ( 6548 PWs) bands (ev): -22.6959 -22.6959 -22.5642 -22.5642 -19.1899 -19.1899 -19.1834 -19.1834 -19.0309 -19.0309 -18.5583 -18.5583 -18.3823 -18.3823 -18.3802 -18.3802 -12.4596 -12.4596 -11.4299 -11.4299 -7.7523 -7.7523 -7.6808 -7.6808 -7.3604 -7.3604 -6.6594 -6.6594 -6.6235 -6.6235 -6.4459 -6.4459 -4.4918 -4.4918 -4.4252 -4.4252 -3.8923 -3.8923 -3.7935 -3.7935 -2.7909 -2.7909 -2.7413 -2.7413 -2.6829 -2.6829 -2.1260 -2.1260 -1.8641 -1.8641 -1.3897 -1.3897 -1.2781 -1.2781 -0.6567 -0.6567 -0.5463 -0.5463 0.0424 0.0424 0.6004 0.6004 0.6536 0.6536 3.1380 3.1380 3.7564 3.7564 3.8407 3.8407 4.1644 4.1644 4.3676 4.3676 4.6099 4.6099 k = 0.2625 0.5000 0.2625 ( 6550 PWs) bands (ev): -22.6920 -22.6920 -22.5692 -22.5692 -19.1897 -19.1897 -19.1828 -19.1828 -19.0160 -19.0160 -18.5744 -18.5744 -18.3823 -18.3823 -18.3801 -18.3801 -12.4287 -12.4287 -11.4703 -11.4703 -7.7600 -7.7600 -7.6867 -7.6867 -7.3377 -7.3377 -6.6615 -6.6615 -6.6093 -6.6093 -6.4255 -6.4255 -4.4830 -4.4830 -4.4061 -4.4061 -3.9329 -3.9329 -3.8358 -3.8358 -2.8132 -2.8132 -2.7624 -2.7624 -2.7066 -2.7066 -2.1230 -2.1230 -1.8482 -1.8482 -1.3481 -1.3481 -1.2405 -1.2405 -0.6000 -0.6000 -0.4893 -0.4893 -0.0380 -0.0380 0.5722 0.5722 0.6279 0.6279 3.1365 3.1365 3.7454 3.7454 3.8448 3.8448 4.1947 4.1947 4.4054 4.4054 4.6072 4.6072 k = 0.2500 0.5000 0.2500 ( 6546 PWs) bands (ev): -22.6880 -22.6880 -22.5742 -22.5742 -19.1893 -19.1893 -19.1822 -19.1822 -19.0009 -19.0009 -18.5907 -18.5907 -18.3823 -18.3823 -18.3800 -18.3800 -12.3975 -12.3975 -11.5105 -11.5105 -7.7669 -7.7669 -7.6926 -7.6926 -7.3146 -7.3146 -6.6659 -6.6659 -6.5946 -6.5946 -6.4069 -6.4069 -4.4743 -4.4743 -4.3867 -4.3867 -3.9707 -3.9707 -3.8778 -3.8778 -2.8304 -2.8304 -2.7818 -2.7818 -2.7290 -2.7290 -2.1202 -2.1202 -1.8337 -1.8337 -1.3062 -1.3062 -1.2031 -1.2031 -0.5452 -0.5452 -0.4348 -0.4348 -0.1204 -0.1204 0.5431 0.5431 0.6012 0.6012 3.1394 3.1394 3.7343 3.7343 3.8506 3.8506 4.2256 4.2256 4.4426 4.4426 4.5979 4.5979 k = 0.2375 0.5000 0.2375 ( 6546 PWs) bands (ev): -22.6840 -22.6840 -22.5792 -22.5792 -19.1889 -19.1889 -19.1817 -19.1817 -18.9858 -18.9858 -18.6070 -18.6070 -18.3823 -18.3823 -18.3799 -18.3799 -12.3661 -12.3661 -11.5501 -11.5501 -7.7730 -7.7730 -7.6985 -7.6985 -7.2912 -7.2912 -6.6726 -6.6726 -6.5797 -6.5797 -6.3902 -6.3902 -4.4659 -4.4659 -4.3674 -4.3674 -4.0055 -4.0055 -3.9192 -3.9192 -2.8421 -2.8421 -2.7996 -2.7996 -2.7501 -2.7501 -2.1176 -2.1176 -1.8208 -1.8208 -1.2640 -1.2640 -1.1660 -1.1660 -0.4924 -0.4924 -0.3831 -0.3831 -0.2046 -0.2046 0.5133 0.5133 0.5734 0.5734 3.1468 3.1468 3.7229 3.7229 3.8582 3.8582 4.2570 4.2570 4.4790 4.4790 4.5826 4.5826 k = 0.2250 0.5000 0.2250 ( 6552 PWs) bands (ev): -22.6800 -22.6800 -22.5841 -22.5841 -19.1884 -19.1884 -19.1811 -19.1811 -18.9708 -18.9708 -18.6232 -18.6232 -18.3822 -18.3822 -18.3799 -18.3799 -12.3348 -12.3348 -11.5889 -11.5889 -7.7783 -7.7783 -7.7044 -7.7044 -7.2675 -7.2675 -6.6815 -6.6815 -6.5645 -6.5645 -6.3756 -6.3756 -4.4578 -4.4578 -4.3484 -4.3484 -4.0372 -4.0372 -3.9598 -3.9598 -2.8481 -2.8481 -2.8158 -2.8158 -2.7699 -2.7699 -2.1152 -2.1152 -1.8096 -1.8096 -1.2218 -1.2218 -1.1292 -1.1292 -0.4418 -0.4418 -0.3340 -0.3340 -0.2903 -0.2903 0.4829 0.4829 0.5447 0.5447 3.1583 3.1583 3.7115 3.7115 3.8674 3.8674 4.2888 4.2888 4.5144 4.5144 4.5621 4.5621 k = 0.2125 0.5000 0.2125 ( 6556 PWs) bands (ev): -22.6761 -22.6761 -22.5890 -22.5890 -19.1878 -19.1878 -19.1805 -19.1805 -18.9559 -18.9559 -18.6392 -18.6392 -18.3822 -18.3822 -18.3799 -18.3799 -12.3037 -12.3037 -11.6269 -11.6269 -7.7826 -7.7826 -7.7101 -7.7101 -7.2436 -7.2436 -6.6927 -6.6927 -6.5492 -6.5492 -6.3631 -6.3631 -4.4500 -4.4500 -4.3300 -4.3300 -4.0657 -4.0657 -3.9996 -3.9996 -2.8481 -2.8481 -2.8305 -2.8305 -2.7884 -2.7884 -2.1129 -2.1129 -1.8000 -1.8000 -1.1796 -1.1796 -1.0927 -1.0927 -0.3949 -0.3949 -0.3759 -0.3759 -0.2875 -0.2875 0.4518 0.4518 0.5152 0.5152 3.1739 3.1739 3.7001 3.7001 3.8784 3.8784 4.3208 4.3208 4.5371 4.5371 4.5487 4.5487 k = 0.2000 0.5000 0.2000 ( 6566 PWs) bands (ev): -22.6722 -22.6722 -22.5937 -22.5937 -19.1871 -19.1871 -19.1800 -19.1800 -18.9411 -18.9411 -18.6550 -18.6550 -18.3822 -18.3822 -18.3800 -18.3800 -12.2730 -12.2730 -11.6637 -11.6637 -7.7861 -7.7861 -7.7156 -7.7156 -7.2197 -7.2197 -6.7060 -6.7060 -6.5338 -6.5338 -6.3530 -6.3530 -4.4427 -4.4427 -4.3125 -4.3125 -4.0911 -4.0911 -4.0383 -4.0383 -2.8453 -2.8453 -2.8403 -2.8403 -2.8054 -2.8054 -2.1109 -2.1109 -1.7922 -1.7922 -1.1376 -1.1376 -1.0567 -1.0567 -0.4667 -0.4667 -0.3463 -0.3463 -0.2436 -0.2436 0.4203 0.4203 0.4851 0.4851 3.1931 3.1931 3.6888 3.6888 3.8910 3.8910 4.3529 4.3529 4.5091 4.5091 4.5813 4.5813 k = 0.1875 0.5000 0.1875 ( 6560 PWs) bands (ev): -22.6684 -22.6684 -22.5983 -22.5983 -19.1864 -19.1864 -19.1794 -19.1794 -18.9267 -18.9267 -18.6704 -18.6704 -18.3822 -18.3822 -18.3800 -18.3800 -12.2430 -12.2430 -11.6992 -11.6992 -7.7886 -7.7886 -7.7210 -7.7210 -7.1958 -7.1958 -6.7212 -6.7212 -6.5185 -6.5185 -6.3450 -6.3450 -4.4357 -4.4357 -4.2962 -4.2962 -4.1132 -4.1132 -4.0758 -4.0758 -2.8564 -2.8564 -2.8295 -2.8295 -2.8201 -2.8201 -2.1089 -2.1089 -1.7860 -1.7860 -1.0959 -1.0959 -1.0211 -1.0211 -0.5563 -0.5563 -0.3025 -0.3025 -0.2022 -0.2022 0.3885 0.3885 0.4544 0.4544 3.2157 3.2157 3.6776 3.6776 3.9053 3.9053 4.3850 4.3850 4.4786 4.4786 4.6124 4.6124 k = 0.1750 0.5000 0.1750 ( 6548 PWs) bands (ev): -22.6647 -22.6647 -22.6027 -22.6027 -19.1856 -19.1856 -19.1789 -19.1789 -18.9127 -18.9127 -18.6854 -18.6854 -18.3822 -18.3822 -18.3801 -18.3801 -12.2138 -12.2138 -11.7332 -11.7332 -7.7902 -7.7902 -7.7262 -7.7262 -7.1719 -7.1719 -6.7381 -6.7381 -6.5034 -6.5034 -6.3393 -6.3393 -4.4293 -4.4293 -4.2812 -4.2812 -4.1324 -4.1324 -4.1120 -4.1120 -2.8671 -2.8671 -2.8365 -2.8365 -2.8082 -2.8082 -2.1071 -2.1071 -1.7815 -1.7815 -1.0545 -1.0545 -0.9861 -0.9861 -0.6469 -0.6469 -0.2609 -0.2609 -0.1633 -0.1633 0.3565 0.3565 0.4234 0.4234 3.2413 3.2413 3.6666 3.6666 3.9210 3.9210 4.4169 4.4169 4.4465 4.4465 4.6417 4.6417 k = 0.1625 0.5000 0.1625 ( 6546 PWs) bands (ev): -22.6611 -22.6611 -22.6069 -22.6069 -19.1847 -19.1847 -19.1784 -19.1784 -18.8992 -18.8992 -18.6999 -18.6999 -18.3822 -18.3822 -18.3802 -18.3802 -12.1855 -12.1855 -11.7656 -11.7656 -7.7909 -7.7909 -7.7311 -7.7311 -7.1482 -7.1482 -6.7565 -6.7565 -6.4886 -6.4886 -6.3357 -6.3357 -4.4233 -4.4233 -4.2677 -4.2677 -4.1489 -4.1489 -4.1463 -4.1463 -2.8767 -2.8767 -2.8496 -2.8496 -2.7825 -2.7825 -2.1054 -2.1054 -1.7786 -1.7786 -1.0138 -1.0138 -0.9518 -0.9518 -0.7382 -0.7382 -0.2219 -0.2219 -0.1268 -0.1268 0.3243 0.3243 0.3923 0.3923 3.2694 3.2694 3.6560 3.6560 3.9382 3.9382 4.4136 4.4136 4.4483 4.4483 4.6691 4.6691 k = 0.1500 0.5000 0.1500 ( 6558 PWs) bands (ev): -22.6577 -22.6577 -22.6109 -22.6109 -19.1838 -19.1838 -19.1779 -19.1779 -18.8863 -18.8863 -18.7137 -18.7137 -18.3822 -18.3822 -18.3803 -18.3803 -12.1585 -12.1585 -11.7962 -11.7962 -7.7907 -7.7907 -7.7358 -7.7358 -7.1250 -7.1250 -6.7760 -6.7760 -6.4741 -6.4741 -6.3341 -6.3341 -4.4178 -4.4178 -4.2559 -4.2559 -4.1796 -4.1796 -4.1621 -4.1621 -2.8852 -2.8852 -2.8615 -2.8615 -2.7501 -2.7501 -2.1039 -2.1039 -1.7771 -1.7771 -0.9738 -0.9738 -0.9183 -0.9183 -0.8302 -0.8302 -0.1855 -0.1855 -0.0928 -0.0928 0.2923 0.2923 0.3612 0.3612 3.2995 3.2995 3.6457 3.6457 3.9567 3.9567 4.3806 4.3806 4.4792 4.4792 4.6944 4.6944 k = 0.1375 0.5000 0.1375 ( 6552 PWs) bands (ev): -22.6544 -22.6544 -22.6147 -22.6147 -19.1828 -19.1828 -19.1775 -19.1775 -18.8741 -18.8741 -18.7268 -18.7268 -18.3822 -18.3822 -18.3805 -18.3805 -12.1328 -12.1328 -11.8249 -11.8249 -7.7897 -7.7897 -7.7402 -7.7402 -7.1022 -7.1022 -6.7963 -6.7963 -6.4602 -6.4602 -6.3343 -6.3343 -4.4128 -4.4128 -4.2456 -4.2456 -4.2106 -4.2106 -4.1732 -4.1732 -2.8927 -2.8927 -2.8723 -2.8723 -2.7115 -2.7115 -2.1025 -2.1025 -1.7769 -1.7769 -0.9349 -0.9349 -0.9228 -0.9228 -0.8853 -0.8853 -0.1518 -0.1518 -0.0612 -0.0612 0.2605 0.2605 0.3304 0.3304 3.3310 3.3310 3.6360 3.6360 3.9762 3.9762 4.3483 4.3483 4.5093 4.5093 4.7176 4.7176 k = 0.1250 0.5000 0.1250 ( 6552 PWs) bands (ev): -22.6514 -22.6514 -22.6182 -22.6182 -19.1818 -19.1818 -19.1771 -19.1771 -18.8625 -18.8625 -18.7392 -18.7392 -18.3822 -18.3822 -18.3807 -18.3807 -12.1087 -12.1087 -11.8515 -11.8515 -7.7881 -7.7881 -7.7443 -7.7443 -7.0800 -7.0800 -6.8169 -6.8169 -6.4469 -6.4469 -6.3361 -6.3361 -4.4084 -4.4084 -4.2398 -4.2398 -4.2367 -4.2367 -4.1822 -4.1822 -2.8991 -2.8991 -2.8819 -2.8819 -2.6670 -2.6670 -2.1012 -2.1012 -1.7778 -1.7778 -1.0154 -1.0154 -0.8968 -0.8968 -0.8538 -0.8538 -0.1207 -0.1207 -0.0320 -0.0320 0.2292 0.2292 0.3001 0.3001 3.3634 3.3634 3.6267 3.6267 3.9967 3.9967 4.3171 4.3171 4.5384 4.5384 4.7386 4.7386 k = 0.1125 0.5000 0.1125 ( 6554 PWs) bands (ev): -22.6486 -22.6486 -22.6214 -22.6214 -19.1808 -19.1808 -19.1767 -19.1767 -18.8519 -18.8519 -18.7507 -18.7507 -18.3821 -18.3821 -18.3809 -18.3809 -12.0863 -12.0863 -11.8760 -11.8760 -7.7858 -7.7858 -7.7480 -7.7480 -7.0588 -7.0588 -6.8375 -6.8375 -6.4343 -6.4343 -6.3393 -6.3393 -4.4044 -4.4044 -4.2666 -4.2666 -4.2296 -4.2296 -4.1892 -4.1892 -2.9047 -2.9047 -2.8904 -2.8904 -2.6169 -2.6169 -2.1000 -2.1000 -1.7795 -1.7795 -1.1080 -1.1080 -0.8603 -0.8603 -0.8236 -0.8236 -0.0925 -0.0925 -0.0053 -0.0053 0.1987 0.1987 0.2707 0.2707 3.3959 3.3959 3.6181 3.6181 4.0177 4.0177 4.2878 4.2878 4.5662 4.5662 4.7573 4.7573 k = 0.1000 0.5000 0.1000 ( 6554 PWs) bands (ev): -22.6460 -22.6460 -22.6243 -22.6243 -19.1797 -19.1797 -19.1763 -19.1763 -18.8421 -18.8421 -18.7612 -18.7612 -18.3821 -18.3821 -18.3811 -18.3811 -12.0657 -12.0657 -11.8982 -11.8982 -7.7831 -7.7831 -7.7514 -7.7514 -7.0387 -7.0387 -6.8575 -6.8575 -6.4227 -6.4227 -6.3435 -6.3435 -4.4008 -4.4008 -4.2911 -4.2911 -4.2237 -4.2237 -4.1946 -4.1946 -2.9093 -2.9093 -2.8978 -2.8978 -2.5618 -2.5618 -2.0990 -2.0990 -1.7819 -1.7819 -1.2003 -1.2003 -0.8255 -0.8255 -0.7948 -0.7948 -0.0671 -0.0671 0.0189 0.0189 0.1692 0.1692 0.2425 0.2425 3.4280 3.4280 3.6102 3.6102 4.0391 4.0391 4.2606 4.2606 4.5925 4.5925 4.7737 4.7738 k = 0.0875 0.5000 0.0875 ( 6546 PWs) bands (ev): -22.6437 -22.6437 -22.6270 -22.6270 -19.1788 -19.1788 -19.1760 -19.1760 -18.8333 -18.8333 -18.7707 -18.7707 -18.3821 -18.3821 -18.3813 -18.3813 -12.0472 -12.0472 -11.9180 -11.9180 -7.7800 -7.7800 -7.7545 -7.7545 -7.0199 -7.0199 -6.8766 -6.8766 -6.4120 -6.4120 -6.3484 -6.3484 -4.3978 -4.3978 -4.3132 -4.3132 -4.2189 -4.2189 -4.1986 -4.1986 -2.9132 -2.9132 -2.9042 -2.9042 -2.5022 -2.5022 -2.0980 -2.0980 -1.7847 -1.7847 -1.2920 -1.2920 -0.7927 -0.7927 -0.7679 -0.7679 -0.0446 -0.0446 0.0404 0.0404 0.1412 0.1412 0.2159 0.2159 3.4587 3.4587 3.6031 3.6031 4.0604 4.0604 4.2361 4.2361 4.6169 4.6169 4.7880 4.7880 k = 0.0750 0.5000 0.0750 ( 6534 PWs) bands (ev): -22.6416 -22.6416 -22.6293 -22.6293 -19.1778 -19.1778 -19.1757 -19.1757 -18.8255 -18.8255 -18.7791 -18.7791 -18.3821 -18.3821 -18.3815 -18.3815 -12.0309 -12.0309 -11.9353 -11.9353 -7.7768 -7.7768 -7.7572 -7.7572 -7.0027 -7.0027 -6.8944 -6.8944 -6.4025 -6.4025 -6.3537 -6.3537 -4.3952 -4.3952 -4.3326 -4.3326 -4.2151 -4.2151 -4.2015 -4.2015 -2.9164 -2.9164 -2.9097 -2.9097 -2.4388 -2.4388 -2.0972 -2.0972 -1.7878 -1.7878 -1.3828 -1.3828 -0.7625 -0.7625 -0.7432 -0.7432 -0.0250 -0.0250 0.0593 0.0593 0.1152 0.1152 0.1914 0.1914 3.4874 3.4874 3.5967 3.5967 4.0812 4.0812 4.2146 4.2146 4.6392 4.6392 4.8003 4.8126 k = 0.0625 0.5000 0.0625 ( 6538 PWs) bands (ev): -22.6399 -22.6399 -22.6313 -22.6313 -19.1770 -19.1770 -19.1755 -19.1755 -18.8188 -18.8188 -18.7863 -18.7863 -18.3821 -18.3821 -18.3816 -18.3816 -12.0169 -12.0169 -11.9501 -11.9501 -7.7737 -7.7737 -7.7594 -7.7594 -6.9874 -6.9874 -6.9103 -6.9103 -6.3943 -6.3943 -6.3591 -6.3591 -4.3930 -4.3930 -4.3494 -4.3494 -4.2123 -4.2123 -4.2035 -4.2035 -2.9190 -2.9190 -2.9142 -2.9142 -2.3722 -2.3722 -2.0965 -2.0965 -1.7908 -1.7908 -1.4720 -1.4720 -0.7353 -0.7353 -0.7211 -0.7211 -0.0084 -0.0084 0.0746 0.0746 0.0923 0.0923 0.1693 0.1693 3.5134 3.5134 3.5913 3.5913 4.1007 4.1007 4.1963 4.1963 4.6589 4.6589 4.7847 4.7847 k = 0.0500 0.5000 0.0500 ( 6530 PWs) bands (ev): -22.6384 -22.6384 -22.6329 -22.6329 -19.1763 -19.1763 -19.1753 -19.1753 -18.8132 -18.8132 -18.7923 -18.7923 -18.3821 -18.3821 -18.3818 -18.3818 -12.0052 -12.0052 -11.9623 -11.9623 -7.7708 -7.7708 -7.7613 -7.7613 -6.9744 -6.9744 -6.9239 -6.9239 -6.3874 -6.3874 -6.3641 -6.3641 -4.3913 -4.3913 -4.3632 -4.3632 -4.2101 -4.2101 -4.2048 -4.2048 -2.9209 -2.9209 -2.9179 -2.9179 -2.3037 -2.3037 -2.0960 -2.0960 -1.7935 -1.7935 -1.5587 -1.5587 -0.7118 -0.7118 -0.7022 -0.7022 0.0053 0.0053 0.0693 0.0693 0.0903 0.0903 0.1503 0.1503 3.5358 3.5358 3.5868 3.5868 4.1185 4.1185 4.1813 4.1813 4.6757 4.6757 4.7587 4.7587 k = 0.0375 0.5000 0.0375 ( 6518 PWs) bands (ev): -22.6373 -22.6373 -22.6341 -22.6341 -19.1757 -19.1757 -19.1751 -19.1751 -18.8089 -18.8089 -18.7970 -18.7970 -18.3821 -18.3821 -18.3819 -18.3819 -11.9961 -11.9961 -11.9718 -11.9718 -7.7683 -7.7683 -7.7628 -7.7628 -6.9639 -6.9639 -6.9350 -6.9350 -6.3819 -6.3819 -6.3684 -6.3684 -4.3899 -4.3899 -4.3741 -4.3741 -4.2085 -4.2085 -4.2057 -4.2057 -2.9224 -2.9224 -2.9206 -2.9206 -2.2351 -2.2351 -2.0955 -2.0955 -1.7959 -1.7959 -1.6413 -1.6413 -0.6925 -0.6925 -0.6868 -0.6868 0.0159 0.0159 0.0528 0.0528 0.1002 0.1002 0.1348 0.1348 3.5540 3.5540 3.5832 3.5832 4.1336 4.1336 4.1698 4.1698 4.6892 4.6892 4.7372 4.7372 k = 0.0250 0.5000 0.0250 ( 6518 PWs) bands (ev): -22.6365 -22.6365 -22.6351 -22.6351 -19.1753 -19.1753 -19.1750 -19.1750 -18.8057 -18.8057 -18.8005 -18.8005 -18.3821 -18.3821 -18.3820 -18.3820 -11.9895 -11.9895 -11.9787 -11.9787 -7.7664 -7.7664 -7.7639 -7.7639 -6.9562 -6.9562 -6.9431 -6.9431 -6.3780 -6.3780 -6.3718 -6.3718 -4.3890 -4.3890 -4.3819 -4.3819 -4.2075 -4.2075 -4.2062 -4.2062 -2.9234 -2.9234 -2.9226 -2.9226 -2.1701 -2.1701 -2.0952 -2.0952 -1.7976 -1.7976 -1.7162 -1.7162 -0.6781 -0.6781 -0.6754 -0.6754 0.0235 0.0235 0.0401 0.0401 0.1077 0.1077 0.1233 0.1233 3.5674 3.5674 3.5806 3.5806 4.1452 4.1452 4.1617 4.1617 4.6992 4.6992 4.7209 4.7209 k = 0.0125 0.5000 0.0125 ( 6528 PWs) bands (ev): -22.6360 -22.6360 -22.6356 -22.6356 -19.1750 -19.1750 -19.1749 -19.1749 -18.8038 -18.8038 -18.8025 -18.8025 -18.3821 -18.3821 -18.3821 -18.3821 -11.9855 -11.9855 -11.9828 -11.9828 -7.7652 -7.7652 -7.7645 -7.7645 -6.9514 -6.9514 -6.9481 -6.9481 -6.3756 -6.3756 -6.3739 -6.3739 -4.3884 -4.3884 -4.3866 -4.3866 -4.2069 -4.2069 -4.2065 -4.2065 -2.9240 -2.9240 -2.9238 -2.9238 -2.1173 -2.1173 -2.0950 -2.0950 -1.7988 -1.7988 -1.7749 -1.7749 -0.6692 -0.6692 -0.6684 -0.6684 0.0280 0.0280 0.0322 0.0322 0.1122 0.1122 0.1162 0.1162 3.5756 3.5756 3.5791 3.5791 4.1525 4.1525 4.1569 4.1569 4.7052 4.7052 4.7108 4.7108 k = 0.0000 0.5000-0.0000 ( 6528 PWs) bands (ev): -22.6358 -22.6358 -22.6358 -22.6358 -19.1749 -19.1749 -19.1749 -19.1749 -18.8032 -18.8032 -18.8032 -18.8032 -18.3821 -18.3821 -18.3821 -18.3821 -11.9842 -11.9842 -11.9842 -11.9842 -7.7647 -7.7647 -7.7647 -7.7647 -6.9498 -6.9498 -6.9498 -6.9498 -6.3747 -6.3747 -6.3747 -6.3747 -4.3882 -4.3882 -4.3882 -4.3882 -4.2066 -4.2066 -4.2066 -4.2066 -2.9242 -2.9242 -2.9242 -2.9242 -2.0950 -2.0950 -2.0950 -2.0950 -1.7991 -1.7991 -1.7991 -1.7991 -0.6661 -0.6661 -0.6661 -0.6661 0.0295 0.0295 0.0295 0.0295 0.1138 0.1138 0.1138 0.1138 3.5785 3.5785 3.5785 3.5785 4.1552 4.1552 4.1552 4.1552 4.7073 4.7073 4.7073 4.7073 k = 0.5000 0.5000-0.0000 ( 6536 PWs) bands (ev): -22.6328 -22.6328 -22.6328 -22.6328 -19.1928 -19.1928 -19.1928 -19.1928 -18.7945 -18.7945 -18.7945 -18.7945 -18.3789 -18.3789 -18.3789 -18.3789 -11.9766 -11.9766 -11.9766 -11.9766 -7.7886 -7.7886 -7.7886 -7.7886 -6.9789 -6.9789 -6.9789 -6.9789 -6.3352 -6.3352 -6.3352 -6.3352 -4.1778 -4.1778 -4.1778 -4.1778 -4.1692 -4.1692 -4.1692 -4.1692 -3.3720 -3.3720 -3.3720 -3.3720 -2.1124 -2.1124 -2.1124 -2.1124 -1.6129 -1.6129 -1.6129 -1.6129 -0.6021 -0.6021 -0.6021 -0.6021 0.0880 0.0880 0.0880 0.0880 0.1602 0.1602 0.1602 0.1602 3.1893 3.1893 3.1893 3.1893 3.9775 3.9775 3.9775 3.9775 5.0419 5.0419 5.0419 5.0419 k = 0.5000 0.5000 0.0179 ( 6536 PWs) bands (ev): -22.6391 -22.6391 -22.6264 -22.6264 -19.1928 -19.1928 -19.1928 -19.1928 -18.8170 -18.8170 -18.7721 -18.7721 -18.3790 -18.3790 -18.3789 -18.3789 -12.0256 -12.0256 -11.9271 -11.9271 -7.7883 -7.7883 -7.7881 -7.7881 -7.0006 -7.0006 -6.9584 -6.9584 -6.3367 -6.3367 -6.3365 -6.3365 -4.2113 -4.2113 -4.1992 -4.1992 -4.1430 -4.1430 -4.1383 -4.1383 -3.3696 -3.3696 -3.3694 -3.3694 -2.1125 -2.1125 -2.1123 -2.1123 -1.6195 -1.6195 -1.6074 -1.6074 -0.6776 -0.6776 -0.5267 -0.5267 0.0550 0.0550 0.0630 0.0630 0.1832 0.1832 0.1917 0.1917 3.1699 3.1699 3.2113 3.2113 3.9764 3.9764 3.9776 3.9776 4.9905 4.9905 5.0924 5.0924 k = 0.5000 0.5000 0.0357 ( 6536 PWs) bands (ev): -22.6454 -22.6454 -22.6200 -22.6200 -19.1928 -19.1928 -19.1928 -19.1928 -18.8392 -18.8392 -18.7496 -18.7496 -18.3790 -18.3790 -18.3789 -18.3789 -12.0738 -12.0738 -11.8771 -11.8771 -7.7872 -7.7872 -7.7867 -7.7867 -7.0235 -7.0235 -6.9392 -6.9392 -6.3408 -6.3408 -6.3405 -6.3405 -4.2434 -4.2434 -4.2281 -4.2281 -4.1068 -4.1068 -4.1064 -4.1064 -3.3620 -3.3620 -3.3616 -3.3616 -2.1127 -2.1127 -2.1122 -2.1122 -1.6273 -1.6273 -1.6033 -1.6033 -0.7531 -0.7531 -0.4514 -0.4514 0.0037 0.0037 0.0127 0.0127 0.2279 0.2279 0.2378 0.2378 3.1531 3.1531 3.2354 3.2354 3.9742 3.9742 3.9766 3.9766 4.9384 4.9384 5.1420 5.1420 k = 0.5000 0.5000 0.0536 ( 6552 PWs) bands (ev): -22.6516 -22.6516 -22.6135 -22.6135 -19.1928 -19.1928 -19.1927 -19.1927 -18.8614 -18.8614 -18.7273 -18.7273 -18.3791 -18.3791 -18.3790 -18.3790 -12.1212 -12.1212 -11.8267 -11.8267 -7.7852 -7.7852 -7.7845 -7.7845 -7.0476 -7.0476 -6.9213 -6.9213 -6.3476 -6.3476 -6.3471 -6.3471 -4.2740 -4.2740 -4.2560 -4.2560 -4.0736 -4.0736 -4.0694 -4.0694 -3.3493 -3.3493 -3.3488 -3.3488 -2.1128 -2.1128 -2.1121 -2.1121 -1.6360 -1.6360 -1.6006 -1.6006 -0.8284 -0.8284 -0.3764 -0.3764 -0.0521 -0.0521 -0.0431 -0.0431 0.2745 0.2745 0.2848 0.2848 3.1391 3.1391 3.2617 3.2617 3.9710 3.9710 3.9745 3.9745 4.8857 4.8857 5.1906 5.1906 k = 0.5000 0.5000 0.0714 ( 6532 PWs) bands (ev): -22.6576 -22.6576 -22.6070 -22.6070 -19.1927 -19.1927 -19.1926 -19.1926 -18.8832 -18.8832 -18.7051 -18.7051 -18.3792 -18.3792 -18.3790 -18.3790 -12.1677 -12.1677 -11.7761 -11.7761 -7.7823 -7.7823 -7.7815 -7.7815 -7.0728 -7.0728 -6.9046 -6.9046 -6.3569 -6.3569 -6.3562 -6.3562 -4.3031 -4.3031 -4.2828 -4.2828 -4.0398 -4.0398 -4.0309 -4.0309 -3.3317 -3.3317 -3.3310 -3.3310 -2.1129 -2.1129 -2.1120 -2.1120 -1.6456 -1.6456 -1.5993 -1.5993 -0.9035 -0.9035 -0.3018 -0.3018 -0.1105 -0.1105 -0.1016 -0.1016 0.3202 0.3202 0.3309 0.3309 3.1281 3.1281 3.2899 3.2899 3.9669 3.9669 3.9715 3.9715 4.8326 4.8326 5.2380 5.2380 k = 0.5000 0.5000 0.0893 ( 6544 PWs) bands (ev): -22.6635 -22.6635 -22.6006 -22.6006 -19.1927 -19.1927 -19.1925 -19.1925 -18.9047 -18.9047 -18.6831 -18.6831 -18.3793 -18.3793 -18.3791 -18.3791 -12.2131 -12.2131 -11.7254 -11.7254 -7.7787 -7.7787 -7.7777 -7.7777 -7.0991 -7.0991 -6.8892 -6.8892 -6.3687 -6.3687 -6.3678 -6.3678 -4.3306 -4.3306 -4.3086 -4.3086 -4.0051 -4.0051 -3.9914 -3.9914 -3.3093 -3.3093 -3.3085 -3.3085 -2.1131 -2.1131 -2.1119 -2.1119 -1.6559 -1.6559 -1.5997 -1.5997 -0.9783 -0.9783 -0.2279 -0.2279 -0.1709 -0.1709 -0.1620 -0.1620 0.3644 0.3644 0.3754 0.3754 3.1201 3.1201 3.3197 3.3197 3.9620 3.9620 3.9676 3.9676 4.7790 4.7790 5.2842 5.2842 k = 0.5000 0.5000 0.1071 ( 6544 PWs) bands (ev): -22.6693 -22.6693 -22.5942 -22.5942 -19.1926 -19.1926 -19.1924 -19.1924 -18.9259 -18.9259 -18.6614 -18.6614 -18.3794 -18.3794 -18.3792 -18.3792 -12.2575 -12.2575 -11.6747 -11.6747 -7.7743 -7.7743 -7.7730 -7.7730 -7.1263 -7.1263 -6.8750 -6.8750 -6.3826 -6.3826 -6.3815 -6.3815 -4.3567 -4.3567 -4.3334 -4.3334 -3.9695 -3.9695 -3.9510 -3.9510 -3.2823 -3.2823 -3.2813 -3.2813 -2.1132 -2.1132 -2.1118 -2.1118 -1.6668 -1.6668 -1.6016 -1.6016 -1.0526 -1.0526 -0.2331 -0.2331 -0.2250 -0.2250 -0.1540 -0.1540 0.4070 0.4070 0.4182 0.4182 3.1152 3.1152 3.3510 3.3510 3.9563 3.9563 3.9629 3.9629 4.7252 4.7252 5.3291 5.3291 k = 0.5000 0.5000 0.1250 ( 6544 PWs) bands (ev): -22.6749 -22.6749 -22.5878 -22.5878 -19.1925 -19.1925 -19.1922 -19.1922 -18.9466 -18.9466 -18.6400 -18.6400 -18.3796 -18.3796 -18.3793 -18.3793 -12.3005 -12.3005 -11.6243 -11.6243 -7.7691 -7.7691 -7.7677 -7.7677 -7.1544 -7.1544 -6.8619 -6.8619 -6.3986 -6.3986 -6.3974 -6.3974 -4.3812 -4.3812 -4.3570 -4.3570 -3.9331 -3.9331 -3.9097 -3.9097 -3.2507 -3.2507 -3.2496 -3.2496 -2.1134 -2.1134 -2.1118 -2.1118 -1.6782 -1.6782 -1.6052 -1.6052 -1.1264 -1.1264 -0.2970 -0.2970 -0.2890 -0.2890 -0.0815 -0.0815 0.4479 0.4479 0.4593 0.4593 3.1137 3.1137 3.3835 3.3835 3.9501 3.9501 3.9576 3.9576 4.6713 4.6713 5.2290 5.2304 k = 0.5000 0.5000 0.1429 ( 6536 PWs) bands (ev): -22.6804 -22.6804 -22.5816 -22.5816 -19.1923 -19.1923 -19.1921 -19.1921 -18.9668 -18.9668 -18.6191 -18.6191 -18.3797 -18.3797 -18.3794 -18.3794 -12.3423 -12.3423 -11.5742 -11.5742 -7.7632 -7.7632 -7.7615 -7.7615 -7.1832 -7.1832 -6.8499 -6.8499 -6.4165 -6.4165 -6.4150 -6.4150 -4.4042 -4.4042 -4.3796 -4.3796 -3.8960 -3.8960 -3.8679 -3.8679 -3.2150 -3.2150 -3.2136 -3.2136 -2.1135 -2.1135 -2.1116 -2.1116 -1.6899 -1.6899 -1.6104 -1.6104 -1.1996 -1.1996 -0.3626 -0.3626 -0.3547 -0.3547 -0.0098 -0.0098 0.4870 0.4870 0.4986 0.4986 3.1154 3.1154 3.4170 3.4170 3.9433 3.9433 3.9518 3.9518 4.6176 4.6176 5.1655 5.1655 k = 0.5000 0.5000 0.1607 ( 6544 PWs) bands (ev): -22.6856 -22.6856 -22.5754 -22.5754 -19.1922 -19.1922 -19.1919 -19.1919 -18.9865 -18.9865 -18.5987 -18.5987 -18.3799 -18.3799 -18.3796 -18.3796 -12.3826 -12.3826 -11.5246 -11.5246 -7.7566 -7.7566 -7.7547 -7.7547 -7.2126 -7.2126 -6.8390 -6.8390 -6.4359 -6.4359 -6.4342 -6.4342 -4.4257 -4.4257 -4.4012 -4.4012 -3.8581 -3.8581 -3.8255 -3.8255 -3.1752 -3.1752 -3.1737 -3.1737 -2.1135 -2.1135 -2.1115 -2.1115 -1.7019 -1.7019 -1.6173 -1.6173 -1.2721 -1.2721 -0.4297 -0.4297 -0.4220 -0.4220 0.0607 0.0607 0.5242 0.5242 0.5360 0.5360 3.1206 3.1206 3.4513 3.4513 3.9362 3.9362 3.9455 3.9455 4.5640 4.5640 5.1006 5.1006 k = 0.5000 0.5000 0.1786 ( 6544 PWs) bands (ev): -22.6907 -22.6907 -22.5694 -22.5694 -19.1921 -19.1921 -19.1917 -19.1917 -19.0056 -19.0056 -18.5788 -18.5788 -18.3801 -18.3801 -18.3797 -18.3797 -12.4214 -12.4214 -11.4758 -11.4758 -7.7493 -7.7493 -7.7472 -7.7472 -7.2425 -7.2425 -6.8292 -6.8292 -6.4567 -6.4567 -6.4548 -6.4548 -4.4457 -4.4457 -4.4216 -4.4216 -3.8195 -3.8195 -3.7828 -3.7828 -3.1316 -3.1316 -3.1299 -3.1299 -2.1136 -2.1136 -2.1114 -2.1114 -1.7140 -1.7140 -1.6259 -1.6259 -1.3437 -1.3437 -0.4982 -0.4982 -0.4908 -0.4908 0.1300 0.1300 0.5596 0.5596 0.5716 0.5716 3.1292 3.1292 3.4860 3.4860 3.9289 3.9289 3.9390 3.9390 4.5108 4.5108 5.0345 5.0345 k = 0.5000 0.5000 0.1964 ( 6528 PWs) bands (ev): -22.6955 -22.6955 -22.5636 -22.5636 -19.1919 -19.1919 -19.1916 -19.1916 -19.0239 -19.0239 -18.5595 -18.5595 -18.3803 -18.3803 -18.3799 -18.3799 -12.4587 -12.4587 -11.4278 -11.4278 -7.7415 -7.7415 -7.7392 -7.7392 -7.2726 -7.2726 -6.8202 -6.8202 -6.4785 -6.4785 -6.4765 -6.4765 -4.4643 -4.4643 -4.4410 -4.4410 -3.7803 -3.7803 -3.7400 -3.7400 -3.0845 -3.0845 -3.0826 -3.0826 -2.1135 -2.1135 -2.1111 -2.1111 -1.7260 -1.7260 -1.6360 -1.6360 -1.4144 -1.4144 -0.5681 -0.5681 -0.5609 -0.5609 0.1979 0.1979 0.5932 0.5932 0.6054 0.6054 3.1412 3.1412 3.5209 3.5209 3.9215 3.9215 3.9323 3.9323 4.4583 4.4583 4.9674 4.9674 k = 0.5000 0.5000 0.2143 ( 6520 PWs) bands (ev): -22.7001 -22.7001 -22.5579 -22.5579 -19.1918 -19.1918 -19.1914 -19.1914 -19.0416 -19.0416 -18.5410 -18.5410 -18.3805 -18.3805 -18.3800 -18.3800 -12.4943 -12.4943 -11.3809 -11.3809 -7.7331 -7.7331 -7.7306 -7.7306 -7.3028 -7.3028 -6.8122 -6.8122 -6.5013 -6.5013 -6.4990 -6.4990 -4.4815 -4.4815 -4.4592 -4.4592 -3.7406 -3.7406 -3.6972 -3.6972 -3.0342 -3.0342 -3.0321 -3.0321 -2.1134 -2.1134 -2.1109 -2.1109 -1.7380 -1.7380 -1.6475 -1.6475 -1.4839 -1.4839 -0.6392 -0.6392 -0.6323 -0.6323 0.2640 0.2640 0.6249 0.6249 0.6373 0.6373 3.1567 3.1567 3.5558 3.5558 3.9142 3.9142 3.9255 3.9255 4.4065 4.4065 4.8993 4.8993 k = 0.5000 0.5000 0.2321 ( 6536 PWs) bands (ev): -22.7045 -22.7045 -22.5524 -22.5524 -19.1916 -19.1916 -19.1912 -19.1912 -19.0584 -19.0584 -18.5232 -18.5232 -18.3807 -18.3807 -18.3802 -18.3802 -12.5281 -12.5281 -11.3352 -11.3352 -7.7243 -7.7243 -7.7215 -7.7215 -7.3328 -7.3328 -6.8050 -6.8050 -6.5246 -6.5246 -6.5221 -6.5221 -4.4973 -4.4973 -4.4764 -4.4764 -3.7005 -3.7005 -3.6546 -3.6546 -2.9808 -2.9808 -2.9785 -2.9785 -2.1132 -2.1132 -2.1105 -2.1105 -1.7498 -1.7498 -1.6604 -1.6604 -1.5523 -1.5523 -0.7116 -0.7116 -0.7050 -0.7050 0.3283 0.3283 0.6547 0.6547 0.6672 0.6672 3.1755 3.1755 3.5904 3.5904 3.9069 3.9069 3.9188 3.9188 4.3558 4.3558 4.8305 4.8305 k = 0.5000 0.5000 0.2500 ( 6536 PWs) bands (ev): -22.7086 -22.7086 -22.5472 -22.5472 -19.1914 -19.1914 -19.1910 -19.1910 -19.0745 -19.0745 -18.5062 -18.5062 -18.3809 -18.3809 -18.3804 -18.3804 -12.5602 -12.5602 -11.2911 -11.2911 -7.7150 -7.7150 -7.7120 -7.7120 -7.3625 -7.3625 -6.7986 -6.7986 -6.5482 -6.5482 -6.5455 -6.5455 -4.5118 -4.5118 -4.4925 -4.4925 -3.6602 -3.6602 -3.6126 -3.6126 -2.9247 -2.9247 -2.9222 -2.9222 -2.1128 -2.1128 -2.1100 -2.1100 -1.7612 -1.7612 -1.6746 -1.6746 -1.6192 -1.6192 -0.7851 -0.7851 -0.7787 -0.7787 0.3904 0.3904 0.6827 0.6827 0.6953 0.6953 3.1978 3.1978 3.6244 3.6244 3.8998 3.8998 3.9123 3.9123 4.3063 4.3063 4.7612 4.7612 k = 0.5000 0.5000 0.2679 ( 6544 PWs) bands (ev): -22.7125 -22.7125 -22.5422 -22.5422 -19.1913 -19.1913 -19.1908 -19.1908 -19.0896 -19.0896 -18.4901 -18.4901 -18.3811 -18.3811 -18.3806 -18.3806 -12.5903 -12.5903 -11.2486 -11.2486 -7.7055 -7.7055 -7.7023 -7.7023 -7.3917 -7.3917 -6.7930 -6.7930 -6.5719 -6.5719 -6.5689 -6.5689 -4.5250 -4.5250 -4.5075 -4.5075 -3.6197 -3.6197 -3.5713 -3.5713 -2.8661 -2.8661 -2.8633 -2.8633 -2.1123 -2.1123 -2.1093 -2.1093 -1.7723 -1.7723 -1.6897 -1.6897 -1.6846 -1.6846 -0.8595 -0.8595 -0.8534 -0.8534 0.4502 0.4502 0.7088 0.7088 0.7215 0.7215 3.2234 3.2234 3.6576 3.6576 3.8930 3.8930 3.9060 3.9060 4.2583 4.2583 4.6915 4.6915 k = 0.5000 0.5000 0.2857 ( 6548 PWs) bands (ev): -22.7162 -22.7162 -22.5374 -22.5374 -19.1911 -19.1911 -19.1906 -19.1906 -19.1038 -19.1038 -18.4749 -18.4749 -18.3813 -18.3813 -18.3808 -18.3808 -12.6186 -12.6186 -11.2080 -11.2080 -7.6958 -7.6958 -7.6924 -7.6924 -7.4200 -7.4200 -6.7880 -6.7880 -6.5953 -6.5953 -6.5922 -6.5922 -4.5370 -4.5370 -4.5213 -4.5213 -3.5792 -3.5792 -3.5310 -3.5310 -2.8053 -2.8053 -2.8023 -2.8023 -2.1114 -2.1114 -2.1083 -2.1083 -1.7829 -1.7829 -1.7481 -1.7481 -1.7057 -1.7057 -0.9349 -0.9349 -0.9290 -0.9290 0.5073 0.5073 0.7330 0.7330 0.7459 0.7459 3.2522 3.2522 3.6897 3.6897 3.8866 3.8866 3.9000 3.9000 4.2121 4.2121 4.6215 4.6215 k = 0.5000 0.5000 0.3036 ( 6544 PWs) bands (ev): -22.7195 -22.7195 -22.5330 -22.5330 -19.1909 -19.1909 -19.1904 -19.1904 -19.1171 -19.1171 -18.4607 -18.4607 -18.3815 -18.3815 -18.3809 -18.3809 -12.6448 -12.6448 -11.1695 -11.1695 -7.6861 -7.6861 -7.6823 -7.6823 -7.4473 -7.4473 -6.7836 -6.7836 -6.6183 -6.6183 -6.6149 -6.6149 -4.5479 -4.5479 -4.5341 -4.5341 -3.5390 -3.5390 -3.4919 -3.4919 -2.7426 -2.7426 -2.7394 -2.7394 -2.1102 -2.1102 -2.1070 -2.1070 -1.8102 -1.8102 -1.7924 -1.7924 -1.7222 -1.7222 -1.0111 -1.0111 -1.0054 -1.0054 0.5614 0.5614 0.7554 0.7554 0.7683 0.7683 3.2842 3.2842 3.7204 3.7204 3.8805 3.8805 3.8943 3.8943 4.1679 4.1679 4.5515 4.5515 k = 0.5000 0.5000 0.3214 ( 6568 PWs) bands (ev): -22.7226 -22.7226 -22.5289 -22.5289 -19.1908 -19.1908 -19.1903 -19.1903 -19.1293 -19.1293 -18.4476 -18.4476 -18.3817 -18.3817 -18.3811 -18.3811 -12.6689 -12.6689 -11.1334 -11.1334 -7.6763 -7.6763 -7.6724 -7.6724 -7.4733 -7.4733 -6.7798 -6.7798 -6.6406 -6.6406 -6.6369 -6.6369 -4.5576 -4.5576 -4.5457 -4.5457 -3.4994 -3.4994 -3.4545 -3.4545 -2.6785 -2.6785 -2.6749 -2.6749 -2.1085 -2.1085 -2.1053 -2.1053 -1.8693 -1.8693 -1.8021 -1.8021 -1.7391 -1.7391 -1.0879 -1.0879 -1.0825 -1.0825 0.6124 0.6124 0.7758 0.7758 0.7888 0.7888 3.3193 3.3193 3.7495 3.7495 3.8749 3.8749 3.8891 3.8891 4.1261 4.1261 4.4816 4.4816 k = 0.5000 0.5000 0.3393 ( 6560 PWs) bands (ev): -22.7254 -22.7254 -22.5251 -22.5251 -19.1906 -19.1906 -19.1901 -19.1901 -19.1405 -19.1405 -18.4355 -18.4355 -18.3819 -18.3819 -18.3813 -18.3813 -12.6909 -12.6909 -11.0998 -11.0998 -7.6668 -7.6668 -7.6627 -7.6627 -7.4978 -7.4978 -6.7765 -6.7765 -6.6618 -6.6618 -6.6579 -6.6579 -4.5662 -4.5662 -4.5563 -4.5563 -3.4606 -3.4606 -3.4190 -3.4190 -2.6133 -2.6133 -2.6094 -2.6094 -2.1060 -2.1060 -2.1028 -2.1028 -1.9258 -1.9258 -1.8108 -1.8108 -1.7559 -1.7559 -1.1653 -1.1653 -1.1601 -1.1601 0.6597 0.6597 0.7944 0.7944 0.8073 0.8073 3.3574 3.3574 3.7767 3.7767 3.8698 3.8698 3.8843 3.8843 4.0869 4.0869 4.4120 4.4120 k = 0.5000 0.5000 0.3571 ( 6568 PWs) bands (ev): -22.7280 -22.7280 -22.5216 -22.5216 -19.1905 -19.1905 -19.1899 -19.1899 -19.1507 -19.1507 -18.4246 -18.4246 -18.3820 -18.3820 -18.3814 -18.3814 -12.7107 -12.7107 -11.0691 -11.0691 -7.6577 -7.6577 -7.6533 -7.6533 -7.5205 -7.5205 -6.7736 -6.7736 -6.6818 -6.6818 -6.6776 -6.6776 -4.5738 -4.5738 -4.5657 -4.5657 -3.4231 -3.4231 -3.3858 -3.3858 -2.5476 -2.5476 -2.5434 -2.5434 -2.1023 -2.1023 -2.0992 -2.0992 -1.9792 -1.9792 -1.8187 -1.8187 -1.7724 -1.7724 -1.2430 -1.2430 -1.2382 -1.2382 0.7032 0.7032 0.8111 0.8111 0.8240 0.8240 3.3983 3.3983 3.8018 3.8018 3.8651 3.8651 3.8799 3.8799 4.0507 4.0507 4.3428 4.3428 k = 0.5000 0.5000 0.3750 ( 6576 PWs) bands (ev): -22.7302 -22.7302 -22.5186 -22.5186 -19.1904 -19.1904 -19.1898 -19.1898 -19.1597 -19.1597 -18.4149 -18.4149 -18.3822 -18.3822 -18.3815 -18.3815 -12.7283 -12.7283 -11.0413 -11.0413 -7.6490 -7.6490 -7.6444 -7.6444 -7.5411 -7.5411 -6.7713 -6.7713 -6.7002 -6.7002 -6.6958 -6.6958 -4.5804 -4.5804 -4.5741 -4.5741 -3.3874 -3.3874 -3.3552 -3.3552 -2.4824 -2.4824 -2.4777 -2.4777 -2.0969 -2.0969 -2.0938 -2.0938 -2.0290 -2.0290 -1.8258 -1.8258 -1.7882 -1.7882 -1.3211 -1.3211 -1.3165 -1.3165 0.7424 0.7424 0.8260 0.8260 0.8387 0.8387 3.4419 3.4419 3.8245 3.8245 3.8610 3.8610 3.8761 3.8761 4.0178 4.0178 4.2742 4.2742 k = 0.5000 0.5000 0.3929 ( 6580 PWs) bands (ev): -22.7322 -22.7322 -22.5158 -22.5158 -19.1902 -19.1902 -19.1897 -19.1897 -19.1675 -19.1675 -18.4063 -18.4063 -18.3823 -18.3823 -18.3817 -18.3817 -12.7437 -12.7437 -11.0168 -11.0168 -7.6410 -7.6410 -7.6363 -7.6363 -7.5595 -7.5595 -6.7693 -6.7693 -6.7168 -6.7168 -6.7121 -6.7121 -4.5861 -4.5861 -4.5813 -4.5813 -3.3540 -3.3540 -3.3277 -3.3277 -2.4191 -2.4191 -2.4138 -2.4138 -2.0890 -2.0890 -2.0856 -2.0856 -2.0741 -2.0741 -1.8321 -1.8321 -1.8030 -1.8030 -1.3991 -1.3991 -1.3948 -1.3948 0.7770 0.7770 0.8391 0.8391 0.8514 0.8514 3.4881 3.4881 3.8446 3.8446 3.8574 3.8574 3.8728 3.8728 3.9885 3.9885 4.2063 4.2063 k = 0.5000 0.5000 0.4107 ( 6596 PWs) bands (ev): -22.7339 -22.7339 -22.5135 -22.5135 -19.1902 -19.1902 -19.1896 -19.1896 -19.1742 -19.1742 -18.3991 -18.3991 -18.3824 -18.3824 -18.3818 -18.3818 -12.7568 -12.7568 -10.9957 -10.9957 -7.6339 -7.6339 -7.6291 -7.6291 -7.5754 -7.5754 -6.7677 -6.7677 -6.7314 -6.7314 -6.7264 -6.7264 -4.5908 -4.5908 -4.5874 -4.5874 -3.3237 -3.3237 -3.3035 -3.3035 -2.3598 -2.3598 -2.3538 -2.3538 -2.1158 -2.1158 -2.0747 -2.0747 -2.0725 -2.0725 -1.8374 -1.8374 -1.8163 -1.8163 -1.4771 -1.4771 -1.4731 -1.4731 0.8065 0.8065 0.8506 0.8506 0.8622 0.8622 3.5367 3.5367 3.8543 3.8543 3.8614 3.8614 3.8705 3.8705 3.9631 3.9631 4.1393 4.1393 k = 0.5000 0.5000 0.4286 ( 6596 PWs) bands (ev): -22.7352 -22.7352 -22.5116 -22.5116 -19.1901 -19.1901 -19.1895 -19.1895 -19.1797 -19.1797 -18.3931 -18.3931 -18.3825 -18.3825 -18.3819 -18.3819 -12.7675 -12.7675 -10.9782 -10.9782 -7.6278 -7.6278 -7.6230 -7.6230 -7.5887 -7.5887 -6.7666 -6.7666 -6.7437 -6.7437 -6.7384 -6.7384 -4.5946 -4.5946 -4.5924 -4.5924 -3.2972 -3.2972 -3.2832 -3.2832 -2.3080 -2.3080 -2.3013 -2.3013 -2.1506 -2.1506 -2.0534 -2.0534 -2.0515 -2.0515 -1.8418 -1.8418 -1.8278 -1.8278 -1.5546 -1.5546 -1.5509 -1.5509 0.8304 0.8304 0.8607 0.8607 0.8711 0.8711 3.5874 3.5874 3.8518 3.8518 3.8667 3.8667 3.8774 3.8774 3.9418 3.9418 4.0736 4.0736 k = 0.5000 0.5000 0.4464 ( 6596 PWs) bands (ev): -22.7363 -22.7363 -22.5101 -22.5101 -19.1900 -19.1900 -19.1894 -19.1894 -19.1840 -19.1840 -18.3885 -18.3885 -18.3826 -18.3826 -18.3819 -18.3819 -12.7758 -12.7758 -10.9644 -10.9644 -7.6229 -7.6229 -7.6183 -7.6183 -7.5989 -7.5989 -6.7659 -6.7659 -6.7535 -6.7535 -6.7478 -6.7478 -4.5975 -4.5975 -4.5963 -4.5963 -3.2754 -3.2754 -3.2669 -3.2669 -2.2678 -2.2678 -2.2602 -2.2602 -2.1789 -2.1789 -2.0204 -2.0204 -2.0187 -2.0187 -1.8453 -1.8453 -1.8371 -1.8371 -1.6313 -1.6313 -1.6279 -1.6279 0.8478 0.8478 0.8700 0.8700 0.8780 0.8780 3.6400 3.6400 3.8497 3.8497 3.8653 3.8653 3.8884 3.8884 3.9250 3.9250 4.0094 4.0094 k = 0.5000 0.5000 0.4643 ( 6596 PWs) bands (ev): -22.7370 -22.7370 -22.5091 -22.5091 -19.1900 -19.1900 -19.1893 -19.1893 -19.1871 -19.1871 -18.3852 -18.3852 -18.3826 -18.3826 -18.3820 -18.3820 -12.7818 -12.7818 -10.9544 -10.9544 -7.6193 -7.6193 -7.6156 -7.6156 -7.6055 -7.6055 -6.7657 -6.7657 -6.7606 -6.7606 -6.7543 -6.7543 -4.5996 -4.5996 -4.5991 -4.5991 -3.2591 -3.2591 -3.2551 -3.2551 -2.2412 -2.2412 -2.2330 -2.2330 -2.1996 -2.1996 -1.9743 -1.9743 -1.9724 -1.9724 -1.8478 -1.8478 -1.8440 -1.8440 -1.7067 -1.7067 -1.7037 -1.7037 0.8586 0.8586 0.8785 0.8785 0.8829 0.8829 3.6938 3.6938 3.8480 3.8480 3.8640 3.8640 3.8966 3.8966 3.9128 3.9128 3.9477 3.9477 k = 0.5000 0.5000 0.4821 ( 6596 PWs) bands (ev): -22.7375 -22.7375 -22.5084 -22.5084 -19.1901 -19.1901 -19.1893 -19.1893 -19.1888 -19.1888 -18.3834 -18.3834 -18.3824 -18.3824 -18.3820 -18.3820 -12.7854 -12.7854 -10.9484 -10.9484 -7.6171 -7.6171 -7.6157 -7.6157 -7.6078 -7.6078 -6.7661 -6.7661 -6.7649 -6.7649 -6.7578 -6.7578 -4.6009 -4.6009 -4.6007 -4.6007 -3.2489 -3.2489 -3.2479 -3.2479 -2.2279 -2.2279 -2.2183 -2.2183 -2.2113 -2.2113 -1.9170 -1.9170 -1.9147 -1.9147 -1.8493 -1.8493 -1.8482 -1.8482 -1.7799 -1.7799 -1.7775 -1.7775 0.8641 0.8641 0.8846 0.8846 0.8859 0.8859 3.7462 3.7462 3.8458 3.8458 3.8633 3.8633 3.8912 3.8912 3.9016 3.9016 3.9058 3.9058 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -22.7377 -22.7377 -22.5082 -22.5082 -19.1903 -19.1903 -19.1893 -19.1893 -19.1893 -19.1893 -18.3831 -18.3831 -18.3820 -18.3820 -18.3820 -18.3820 -12.7866 -12.7866 -10.9464 -10.9464 -7.6163 -7.6163 -7.6163 -7.6163 -7.6079 -7.6079 -6.7664 -6.7664 -6.7664 -6.7664 -6.7587 -6.7587 -4.6013 -4.6013 -4.6013 -4.6013 -3.2455 -3.2455 -3.2455 -3.2455 -2.2253 -2.2253 -2.2138 -2.2138 -2.2138 -2.2138 -1.8612 -1.8612 -1.8563 -1.8563 -1.8464 -1.8464 -1.8464 -1.8464 -1.8442 -1.8442 -1.8442 -1.8442 0.8656 0.8656 0.8868 0.8868 0.8868 0.8868 3.7787 3.7787 3.8395 3.8395 3.8630 3.8630 3.8630 3.8630 3.9032 3.9032 3.9032 3.9032 Writing output data file CO2.save init_run : 0.20s CPU 0.56s WALL ( 1 calls) electrons : 272.34s CPU 276.45s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.02s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 272.34s CPU 276.45s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 219 calls) cegterg : 257.18s CPU 260.09s WALL ( 466 calls) Called by sum_band: Called by *egterg: h_psi : 130.64s CPU 132.36s WALL ( 8100 calls) s_psi : 6.99s CPU 6.92s WALL ( 8100 calls) g_psi : 0.44s CPU 0.46s WALL ( 7415 calls) cdiaghg : 93.47s CPU 94.47s WALL ( 7634 calls) cegterg:over : 14.20s CPU 14.29s WALL ( 7415 calls) cegterg:upda : 12.84s CPU 13.13s WALL ( 7415 calls) cegterg:last : 6.48s CPU 6.54s WALL ( 1092 calls) cdiaghg:chol : 5.44s CPU 5.48s WALL ( 7634 calls) cdiaghg:inve : 3.80s CPU 3.94s WALL ( 7634 calls) cdiaghg:para : 6.72s CPU 6.77s WALL ( 15268 calls) Called by h_psi: h_psi:vloc : 113.34s CPU 114.86s WALL ( 8100 calls) h_psi:vnl : 16.86s CPU 16.97s WALL ( 8100 calls) add_vuspsi : 7.30s CPU 7.35s WALL ( 8100 calls) General routines calbec : 9.52s CPU 9.59s WALL ( 8100 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 105.19s CPU 106.89s WALL ( 986712 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.16s CPU 0.27s WALL ( 438 calls) Parallel routines fft_scatter : 37.84s CPU 38.34s WALL ( 986735 calls) PWSCF : 4m51.44s CPU 5m16.84s WALL This run was terminated on: 17:15:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=