Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47:41 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: ./KZnF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 26 7 1191 582 97 Max 42 27 8 1194 604 102 Sum 1481 941 285 42931 21367 3575 bravais-lattice index = 14 lattice parameter (alat) = 7.6534 a.u. unit-cell volume = 448.2926 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.653390 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 1.00) Zn 12.00 65.40900 Zn( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) 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 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) 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 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) 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 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) 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 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 Dense grid: 42931 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21367 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 162, 50) NL pseudopotentials 0.14 Mb ( 81, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1193) G-vector shells 0.00 Mb ( 307) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 162, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KZnF3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.5 secs Computing kpt #: 9 total cpu time spent up to now is 5.0 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.7 secs Computing kpt #: 13 total cpu time spent up to now is 6.0 secs Computing kpt #: 14 total cpu time spent up to now is 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.5 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 7.0 secs Computing kpt #: 18 total cpu time spent up to now is 7.2 secs Computing kpt #: 19 total cpu time spent up to now is 7.5 secs Computing kpt #: 20 total cpu time spent up to now is 7.7 secs Computing kpt #: 21 total cpu time spent up to now is 8.0 secs Computing kpt #: 22 total cpu time spent up to now is 8.2 secs Computing kpt #: 23 total cpu time spent up to now is 8.4 secs Computing kpt #: 24 total cpu time spent up to now is 8.7 secs Computing kpt #: 25 total cpu time spent up to now is 9.0 secs Computing kpt #: 26 total cpu time spent up to now is 9.2 secs Computing kpt #: 27 total cpu time spent up to now is 9.5 secs Computing kpt #: 28 total cpu time spent up to now is 9.8 secs Computing kpt #: 29 total cpu time spent up to now is 10.3 secs Computing kpt #: 30 total cpu time spent up to now is 11.1 secs Computing kpt #: 31 total cpu time spent up to now is 11.7 secs Computing kpt #: 32 total cpu time spent up to now is 12.1 secs Computing kpt #: 33 total cpu time spent up to now is 12.8 secs Computing kpt #: 34 total cpu time spent up to now is 13.2 secs Computing kpt #: 35 total cpu time spent up to now is 13.6 secs Computing kpt #: 36 total cpu time spent up to now is 14.4 secs Computing kpt #: 37 total cpu time spent up to now is 14.9 secs Computing kpt 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Computing kpt #: 85 total cpu time spent up to now is 30.9 secs Computing kpt #: 86 total cpu time spent up to now is 31.2 secs Computing kpt #: 87 total cpu time spent up to now is 31.4 secs Computing kpt #: 88 total cpu time spent up to now is 31.7 secs Computing kpt #: 89 total cpu time spent up to now is 31.9 secs Computing kpt #: 90 total cpu time spent up to now is 32.2 secs Computing kpt #: 91 total cpu time spent up to now is 32.5 secs Computing kpt #: 92 total cpu time spent up to now is 32.7 secs Computing kpt #: 93 total cpu time spent up to now is 33.0 secs Computing kpt #: 94 total cpu time spent up to now is 33.3 secs Computing kpt #: 95 total cpu time spent up to now is 33.6 secs Computing kpt #: 96 total cpu time spent up to now is 33.8 secs Computing kpt #: 97 total cpu time spent up to now is 34.1 secs Computing kpt #: 98 total cpu time spent up to now is 34.4 secs Computing kpt #: 99 total cpu time spent up to now is 34.6 secs Computing kpt #: 100 total cpu time 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secs Computing kpt #: 116 total cpu time spent up to now is 39.4 secs Computing kpt #: 117 total cpu time spent up to now is 39.7 secs Computing kpt #: 118 total cpu time spent up to now is 40.0 secs Computing kpt #: 119 total cpu time spent up to now is 40.2 secs Computing kpt #: 120 total cpu time spent up to now is 40.5 secs Computing kpt #: 121 total cpu time spent up to now is 40.7 secs Computing kpt #: 122 total cpu time spent up to now is 41.0 secs Computing kpt #: 123 total cpu time spent up to now is 41.2 secs Computing kpt #: 124 total cpu time spent up to now is 41.5 secs Computing kpt #: 125 total cpu time spent up to now is 41.7 secs Computing kpt #: 126 total cpu time spent up to now is 42.0 secs Computing kpt #: 127 total cpu time spent up to now is 42.2 secs Computing kpt #: 128 total cpu time spent up to now is 42.5 secs Computing kpt #: 129 total cpu time spent up to now is 42.7 secs Computing kpt #: 130 total cpu time spent up to now is 43.0 secs Computing kpt #: 131 total cpu time spent up to now is 43.2 secs Computing kpt #: 132 total cpu time spent up to now is 43.5 secs Computing kpt #: 133 total cpu time spent up to now is 43.7 secs Computing kpt #: 134 total cpu time spent up to now is 44.0 secs Computing kpt #: 135 total cpu time spent up to now is 44.3 secs Computing kpt #: 136 total cpu time spent up to now is 44.5 secs Computing kpt #: 137 total cpu time spent up to now is 44.8 secs Computing kpt #: 138 total cpu time spent up to now is 45.0 secs Computing kpt #: 139 total cpu time spent up to now is 45.3 secs Computing kpt #: 140 total cpu time spent up to now is 45.5 secs Computing kpt #: 141 total cpu time spent up to now is 45.8 secs Computing kpt #: 142 total cpu time spent up to now is 46.0 secs Computing kpt #: 143 total cpu time spent up to now is 46.3 secs Computing kpt #: 144 total cpu time spent up to now is 46.5 secs Computing kpt #: 145 total cpu time spent up to now is 46.7 secs Computing kpt #: 146 total cpu time spent up 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Computing kpt #: 162 total cpu time spent up to now is 50.8 secs Computing kpt #: 163 total cpu time spent up to now is 51.1 secs Computing kpt #: 164 total cpu time spent up to now is 51.3 secs Computing kpt #: 165 total cpu time spent up to now is 51.5 secs Computing kpt #: 166 total cpu time spent up to now is 51.8 secs Computing kpt #: 167 total cpu time spent up to now is 52.0 secs Computing kpt #: 168 total cpu time spent up to now is 52.3 secs Computing kpt #: 169 total cpu time spent up to now is 52.6 secs Computing kpt #: 170 total cpu time spent up to now is 52.8 secs Computing kpt #: 171 total cpu time spent up to now is 53.1 secs Computing kpt #: 172 total cpu time spent up to now is 53.3 secs Computing kpt #: 173 total cpu time spent up to now is 53.6 secs Computing kpt #: 174 total cpu time spent up to now is 53.8 secs Computing kpt #: 175 total cpu time spent up to now is 54.1 secs Computing kpt #: 176 total cpu time spent up to now is 54.3 secs Computing kpt #: 177 total cpu time spent up to now is 54.6 secs Computing kpt #: 178 total cpu time spent up to now is 54.8 secs Computing kpt #: 179 total cpu time spent up to now is 55.1 secs Computing kpt #: 180 total cpu time spent up to now is 55.3 secs Computing kpt #: 181 total cpu time spent up to now is 55.6 secs Computing kpt #: 182 total cpu time spent up to now is 55.8 secs Computing kpt #: 183 total cpu time spent up to now is 56.1 secs Computing kpt #: 184 total cpu time spent up to now is 56.3 secs Computing kpt #: 185 total cpu time spent up to now is 56.6 secs Computing kpt #: 186 total cpu time spent up to now is 56.8 secs Computing kpt #: 187 total cpu time spent up to now is 57.1 secs Computing kpt #: 188 total cpu time spent up to now is 57.4 secs Computing kpt #: 189 total cpu time spent up to now is 57.6 secs Computing kpt #: 190 total cpu time spent up to now is 57.9 secs Computing kpt #: 191 total cpu time spent up to now is 58.1 secs Computing kpt #: 192 total cpu time spent up to now is 58.4 secs Computing kpt #: 193 total cpu time spent up to now is 58.6 secs Computing kpt #: 194 total cpu time spent up to now is 58.8 secs Computing kpt #: 195 total cpu time spent up to now is 59.1 secs Computing kpt #: 196 total cpu time spent up to now is 59.3 secs Computing kpt #: 197 total cpu time spent up to now is 59.5 secs Computing kpt #: 198 total cpu time spent up to now is 59.8 secs Computing kpt #: 199 total cpu time spent up to now is 60.0 secs Computing kpt #: 200 total cpu time spent up to now is 60.2 secs Computing kpt #: 201 total cpu time spent up to now is 60.4 secs Computing kpt #: 202 total cpu time spent up to now is 60.6 secs Computing kpt #: 203 total cpu time spent up to now is 60.8 secs Computing kpt #: 204 total cpu time spent up to now is 61.1 secs Computing kpt #: 205 total cpu time spent up to now is 61.3 secs Computing kpt #: 206 total cpu time spent up to now is 61.5 secs Computing kpt #: 207 total cpu time spent up to now is 61.7 secs Computing kpt #: 208 total cpu time spent up to now is 61.9 secs Computing kpt #: 209 total cpu time spent up to now is 62.1 secs Computing kpt #: 210 total cpu time spent up to now is 62.3 secs Computing kpt #: 211 total cpu time spent up to now is 62.5 secs Computing kpt #: 212 total cpu time spent up to now is 62.8 secs Computing kpt #: 213 total cpu time spent up to now is 63.0 secs Computing kpt #: 214 total cpu time spent up to now is 63.2 secs Computing kpt #: 215 total cpu time spent up to now is 63.5 secs Computing kpt #: 216 total cpu time spent up to now is 63.7 secs Computing kpt #: 217 total cpu time spent up to now is 64.0 secs Computing kpt #: 218 total cpu time spent up to now is 64.2 secs Computing kpt #: 219 total cpu time spent up to now is 64.5 secs Computing kpt #: 220 total cpu time spent up to now is 64.7 secs Computing kpt #: 221 total cpu time spent up to now is 65.0 secs Computing kpt #: 222 total cpu time spent up to now is 65.2 secs Computing kpt #: 223 total cpu time spent up to now is 65.5 secs Computing kpt #: 224 total cpu time spent up to now is 65.8 secs Computing kpt #: 225 total cpu time spent up to now is 66.1 secs Computing kpt #: 226 total cpu time spent up to now is 66.3 secs Computing kpt #: 227 total cpu time spent up to now is 66.7 secs Computing kpt #: 228 total cpu time spent up to now is 67.1 secs Computing kpt #: 229 total cpu time spent up to now is 67.4 secs Computing kpt #: 230 total cpu time spent up to now is 67.7 secs Computing kpt #: 231 total cpu time spent up to now is 68.1 secs Computing kpt #: 232 total cpu time spent up to now is 68.4 secs Computing kpt #: 233 total cpu time spent up to now is 68.7 secs Computing kpt #: 234 total cpu time spent up to now is 69.0 secs Computing kpt #: 235 total cpu time spent up to now is 69.2 secs Computing kpt #: 236 total cpu time spent up to now is 69.5 secs Computing kpt #: 237 total cpu time spent up to now is 69.8 secs Computing kpt #: 238 total cpu time spent up to now is 70.4 secs Computing kpt #: 239 total cpu time spent up to now is 70.7 secs Computing kpt #: 240 total cpu time spent up to now is 70.9 secs Computing kpt #: 241 total cpu time spent up to now is 71.2 secs Computing kpt #: 242 total cpu time spent up to now is 71.4 secs Computing kpt #: 243 total cpu time spent up to now is 71.7 secs Computing kpt #: 244 total cpu time spent up to now is 72.0 secs Computing kpt #: 245 total cpu time spent up to now is 72.2 secs Computing kpt #: 246 total cpu time spent up to now is 72.5 secs Computing kpt #: 247 total cpu time spent up to now is 72.7 secs Computing kpt #: 248 total cpu time spent up to now is 73.0 secs Computing kpt #: 249 total cpu time spent up to now is 73.2 secs Computing kpt #: 250 total cpu time spent up to now is 73.5 secs Computing kpt #: 251 total cpu time spent up to now is 73.7 secs Computing kpt #: 252 total cpu time spent up to now is 74.0 secs Computing kpt #: 253 total cpu time spent up to now is 74.2 secs Computing kpt #: 254 total cpu time spent up to now is 74.5 secs Computing kpt #: 255 total cpu time spent up to now is 74.8 secs Computing kpt #: 256 total cpu time spent up to now is 75.1 secs Computing kpt #: 257 total cpu time spent up to now is 75.5 secs Computing kpt #: 258 total cpu time spent up to now is 75.8 secs Computing kpt #: 259 total cpu time spent up to now is 76.2 secs Computing kpt #: 260 total cpu time spent up to now is 76.6 secs Computing kpt #: 261 total cpu time spent up to now is 77.0 secs Computing kpt #: 262 total cpu time spent up to now is 77.2 secs Computing kpt #: 263 total cpu time spent up to now is 77.5 secs Computing kpt #: 264 total cpu time spent up to now is 77.7 secs Computing kpt #: 265 total cpu time spent up to now is 77.9 secs Computing kpt #: 266 total cpu time spent up to now is 78.2 secs Computing kpt #: 267 total cpu time spent up to now is 78.4 secs Computing kpt #: 268 total cpu time spent up to now is 78.6 secs Computing kpt #: 269 total cpu time spent up to now is 78.9 secs Computing kpt #: 270 total cpu time spent up to now is 79.1 secs Computing kpt #: 271 total cpu time spent up to now is 79.4 secs Computing kpt #: 272 total cpu time spent up to now is 79.6 secs Computing kpt #: 273 total cpu time spent up to now is 79.9 secs Computing kpt #: 274 total cpu time spent up to now is 80.2 secs Computing kpt #: 275 total cpu time spent up to now is 80.4 secs Computing kpt #: 276 total cpu time spent up to now is 80.7 secs Computing kpt #: 277 total cpu time spent up to now is 81.0 secs Computing kpt #: 278 total cpu time spent up to now is 81.3 secs Computing kpt #: 279 total cpu time spent up to now is 81.6 secs Computing kpt #: 280 total cpu time spent up to now is 82.0 secs Computing kpt #: 281 total cpu time spent up to now is 82.3 secs Computing kpt #: 282 total cpu time spent up to now is 82.6 secs Computing kpt #: 283 total cpu time spent up to now is 82.8 secs Computing kpt #: 284 total cpu time spent up to now is 83.1 secs Computing kpt #: 285 total cpu time spent up to now is 83.4 secs Computing kpt #: 286 total cpu time spent up to now is 83.6 secs Computing kpt #: 287 total cpu time spent up to now is 83.9 secs Computing kpt #: 288 total cpu time spent up to now is 84.1 secs Computing kpt #: 289 total cpu time spent up to now is 84.4 secs Computing kpt #: 290 total cpu time spent up to now is 84.6 secs Computing kpt #: 291 total cpu time spent up to now is 84.9 secs Computing kpt #: 292 total cpu time spent up to now is 85.1 secs Computing kpt #: 293 total cpu time spent up to now is 85.3 secs Computing kpt #: 294 total cpu time spent up to now is 85.6 secs Computing kpt #: 295 total cpu time spent up to now is 85.8 secs Computing kpt #: 296 total cpu time spent up to now is 86.0 secs Computing kpt #: 297 total cpu time spent up to now is 86.2 secs Computing kpt #: 298 total cpu time spent up to now is 86.4 secs Computing kpt #: 299 total cpu time spent up to now is 86.6 secs Computing kpt #: 300 total cpu time spent up to now is 86.8 secs Computing kpt #: 301 total cpu time spent up to now is 87.0 secs ethr = 2.38E-08, avg # of iterations = 20.3 total cpu time spent up to now is 87.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -22.7792 -22.7792 -17.3034 -17.3034 -16.6763 -16.6763 -16.6763 -16.6763 -6.4425 -6.4425 -6.1809 -6.1809 -6.1809 -6.1809 0.1402 0.1402 0.1576 0.1576 0.1576 0.1576 0.7473 0.7473 0.7473 0.7473 1.0213 1.0213 1.2829 1.2829 1.2829 1.2829 2.2259 2.2259 2.2259 2.2259 2.2554 2.2554 2.4002 2.4002 2.4678 2.4678 2.4678 2.4678 8.1165 8.1165 13.0072 13.0072 13.0072 13.0072 13.7298 13.7298 k = 0.0000 0.0128-0.0000 ( 2713 PWs) bands (ev): -22.7791 -22.7791 -17.3032 -17.3032 -16.6765 -16.6765 -16.6763 -16.6763 -6.4424 -6.4424 -6.1808 -6.1808 -6.1808 -6.1808 0.1383 0.1383 0.1550 0.1550 0.1577 0.1577 0.7472 0.7472 0.7477 0.7477 1.0208 1.0208 1.2828 1.2828 1.2854 1.2854 2.2258 2.2258 2.2261 2.2261 2.2555 2.2555 2.4003 2.4003 2.4676 2.4676 2.4679 2.4679 8.1199 8.1199 13.0086 13.0086 13.0089 13.0089 13.7312 13.7312 k = 0.0000 0.0256-0.0000 ( 2689 PWs) bands (ev): -22.7790 -22.7790 -17.3026 -17.3026 -16.6770 -16.6770 -16.6763 -16.6763 -6.4422 -6.4422 -6.1807 -6.1807 -6.1806 -6.1806 0.1293 0.1293 0.1508 0.1508 0.1580 0.1580 0.7469 0.7469 0.7488 0.7488 1.0196 1.0196 1.2829 1.2829 1.2923 1.2923 2.2254 2.2254 2.2270 2.2270 2.2559 2.2559 2.4006 2.4006 2.4668 2.4668 2.4681 2.4681 8.1300 8.1300 13.0129 13.0129 13.0138 13.0138 13.7354 13.7354 k = 0.0000 0.0385-0.0000 ( 2673 PWs) bands (ev): -22.7788 -22.7788 -17.3016 -17.3016 -16.6780 -16.6780 -16.6762 -16.6762 -6.4419 -6.4419 -6.1806 -6.1806 -6.1802 -6.1802 0.1096 0.1096 0.1490 0.1490 0.1584 0.1584 0.7463 0.7463 0.7499 0.7499 1.0172 1.0172 1.2829 1.2829 1.3033 1.3033 2.2246 2.2246 2.2283 2.2283 2.2566 2.2566 2.4010 2.4010 2.4656 2.4656 2.4685 2.4685 8.1468 8.1468 13.0200 13.0200 13.0218 13.0218 13.7424 13.7424 k = 0.0000 0.0513-0.0000 ( 2673 PWs) bands (ev): -22.7786 -22.7786 -17.3002 -17.3002 -16.6792 -16.6792 -16.6761 -16.6761 -6.4416 -6.4416 -6.1804 -6.1804 -6.1796 -6.1796 0.0813 0.0813 0.1487 0.1487 0.1590 0.1590 0.7452 0.7452 0.7506 0.7506 1.0139 1.0139 1.2826 1.2826 1.3178 1.3178 2.2233 2.2233 2.2301 2.2301 2.2578 2.2578 2.4018 2.4018 2.4640 2.4640 2.4691 2.4691 8.1702 8.1702 13.0298 13.0298 13.0329 13.0329 13.7523 13.7523 k = 0.0000 0.0641-0.0000 ( 2681 PWs) bands (ev): -22.7782 -22.7782 -17.2984 -17.2984 -16.6809 -16.6809 -16.6760 -16.6760 -6.4412 -6.4412 -6.1801 -6.1801 -6.1790 -6.1790 0.0464 0.0464 0.1490 0.1490 0.1597 0.1597 0.7438 0.7438 0.7505 0.7505 1.0096 1.0096 1.2823 1.2823 1.3353 1.3353 2.2212 2.2212 2.2323 2.2323 2.2596 2.2596 2.4028 2.4028 2.4621 2.4621 2.4700 2.4700 8.2002 8.2002 13.0422 13.0422 13.0466 13.0466 13.7652 13.7652 k = 0.0000 0.0769-0.0000 ( 2677 PWs) bands (ev): -22.7779 -22.7779 -17.2962 -17.2962 -16.6829 -16.6829 -16.6759 -16.6759 -6.4407 -6.4407 -6.1798 -6.1798 -6.1782 -6.1782 0.0060 0.0060 0.1496 0.1496 0.1606 0.1606 0.7420 0.7420 0.7496 0.7496 1.0045 1.0045 1.2819 1.2819 1.3552 1.3552 2.2184 2.2184 2.2349 2.2349 2.2619 2.2619 2.4044 2.4044 2.4601 2.4601 2.4710 2.4710 8.2365 8.2365 13.0574 13.0574 13.0629 13.0629 13.7813 13.7813 k = 0.0000 0.0897-0.0000 ( 2681 PWs) bands (ev): -22.7774 -22.7774 -17.2937 -17.2937 -16.6853 -16.6853 -16.6757 -16.6757 -6.4401 -6.4401 -6.1795 -6.1795 -6.1773 -6.1773 -0.0385 -0.0385 0.1505 0.1505 0.1617 0.1617 0.7399 0.7399 0.7472 0.7472 0.9986 0.9986 1.2815 1.2815 1.3765 1.3765 2.2148 2.2148 2.2376 2.2376 2.2648 2.2648 2.4064 2.4064 2.4580 2.4580 2.4724 2.4724 8.2790 8.2790 13.0751 13.0751 13.0811 13.0811 13.8008 13.8008 k = 0.0000 0.1026-0.0000 ( 2673 PWs) bands (ev): -22.7769 -22.7769 -17.2908 -17.2908 -16.6880 -16.6880 -16.6756 -16.6756 -6.4395 -6.4395 -6.1791 -6.1791 -6.1762 -6.1762 -0.0865 -0.0865 0.1515 0.1515 0.1630 0.1630 0.7374 0.7374 0.7437 0.7437 0.9923 0.9923 1.2812 1.2812 1.3984 1.3984 2.2104 2.2104 2.2405 2.2405 2.2681 2.2681 2.4092 2.4092 2.4560 2.4560 2.4741 2.4741 8.3276 8.3276 13.0953 13.0953 13.1010 13.1010 13.8239 13.8239 k = 0.0000 0.1154-0.0000 ( 2673 PWs) bands (ev): -22.7763 -22.7763 -17.2875 -17.2875 -16.6910 -16.6910 -16.6754 -16.6754 -6.4387 -6.4387 -6.1787 -6.1787 -6.1750 -6.1750 -0.1370 -0.1370 0.1528 0.1528 0.1645 0.1645 0.7344 0.7344 0.7387 0.7387 0.9853 0.9853 1.2807 1.2807 1.4202 1.4202 2.2054 2.2054 2.2435 2.2435 2.2717 2.2717 2.4129 2.4129 2.4542 2.4542 2.4763 2.4763 8.3820 8.3820 13.1178 13.1178 13.1219 13.1219 13.8509 13.8509 k = 0.0000 0.1282-0.0000 ( 2673 PWs) bands (ev): -22.7757 -22.7757 -17.2839 -17.2839 -16.6944 -16.6944 -16.6752 -16.6752 -6.4379 -6.4379 -6.1782 -6.1782 -6.1737 -6.1737 -0.1893 -0.1893 0.1542 0.1542 0.1661 0.1661 0.7309 0.7309 0.7325 0.7325 0.9779 0.9779 1.2803 1.2803 1.4413 1.4413 2.1997 2.1997 2.2465 2.2465 2.2755 2.2755 2.4175 2.4175 2.4527 2.4527 2.4788 2.4788 8.4421 8.4421 13.1426 13.1426 13.1432 13.1432 13.8821 13.8821 k = 0.0000 0.1410-0.0000 ( 2669 PWs) bands (ev): -22.7751 -22.7751 -17.2799 -17.2799 -16.6980 -16.6980 -16.6750 -16.6750 -6.4371 -6.4371 -6.1776 -6.1776 -6.1724 -6.1724 -0.2431 -0.2431 0.1559 0.1559 0.1680 0.1680 0.7250 0.7250 0.7268 0.7268 0.9701 0.9701 1.2798 1.2798 1.4611 1.4611 2.1935 2.1935 2.2493 2.2493 2.2793 2.2793 2.4231 2.4231 2.4519 2.4519 2.4819 2.4819 8.5075 8.5075 13.1643 13.1643 13.1694 13.1694 13.9179 13.9179 k = 0.0000 0.1538-0.0000 ( 2677 PWs) bands (ev): -22.7744 -22.7744 -17.2757 -17.2757 -16.7020 -16.7020 -16.6748 -16.6748 -6.4361 -6.4361 -6.1771 -6.1771 -6.1709 -6.1709 -0.2976 -0.2976 0.1577 0.1577 0.1700 0.1700 0.7163 0.7163 0.7221 0.7221 0.9621 0.9621 1.2794 1.2794 1.4790 1.4790 2.1867 2.1867 2.2520 2.2520 2.2829 2.2829 2.4297 2.4297 2.4517 2.4517 2.4855 2.4855 8.5780 8.5780 13.1844 13.1844 13.1982 13.1982 13.9585 13.9585 k = 0.0000 0.1667-0.0000 ( 2677 PWs) bands (ev): -22.7736 -22.7736 -17.2711 -17.2711 -16.7063 -16.7063 -16.6745 -16.6745 -6.4352 -6.4352 -6.1765 -6.1765 -6.1693 -6.1693 -0.3526 -0.3526 0.1598 0.1598 0.1723 0.1723 0.7066 0.7066 0.7168 0.7168 0.9540 0.9540 1.2789 1.2789 1.4948 1.4948 2.1796 2.1796 2.2544 2.2544 2.2864 2.2864 2.4371 2.4371 2.4528 2.4528 2.4896 2.4896 8.6534 8.6534 13.2030 13.2030 13.2288 13.2288 14.0044 14.0044 k = 0.0000 0.1795-0.0000 ( 2681 PWs) bands (ev): -22.7728 -22.7728 -17.2662 -17.2662 -16.7108 -16.7108 -16.6743 -16.6743 -6.4342 -6.4342 -6.1759 -6.1759 -6.1677 -6.1677 -0.4078 -0.4078 0.1621 0.1621 0.1749 0.1749 0.6960 0.6960 0.7109 0.7109 0.9460 0.9460 1.2786 1.2786 1.5081 1.5081 2.1720 2.1720 2.2567 2.2567 2.2895 2.2895 2.4437 2.4437 2.4564 2.4564 2.4943 2.4943 8.7333 8.7333 13.2192 13.2192 13.2611 13.2611 14.0557 14.0557 k = 0.0000 0.1923-0.0000 ( 2677 PWs) bands (ev): -22.7720 -22.7720 -17.2611 -17.2611 -16.7156 -16.7156 -16.6741 -16.6741 -6.4331 -6.4331 -6.1752 -6.1752 -6.1659 -6.1659 -0.4626 -0.4626 0.1647 0.1647 0.1776 0.1776 0.6847 0.6847 0.7042 0.7042 0.9381 0.9381 1.2783 1.2783 1.5189 1.5189 2.1641 2.1641 2.2587 2.2587 2.2923 2.2923 2.4480 2.4480 2.4644 2.4644 2.4997 2.4997 8.8175 8.8175 13.2326 13.2326 13.2947 13.2947 14.1127 14.1127 k = 0.0000 0.2051-0.0000 ( 2677 PWs) bands (ev): -22.7712 -22.7712 -17.2557 -17.2557 -16.7206 -16.7206 -16.6738 -16.6738 -6.4320 -6.4320 -6.1745 -6.1745 -6.1642 -6.1642 -0.5168 -0.5168 0.1675 0.1675 0.1806 0.1806 0.6726 0.6726 0.6968 0.6968 0.9305 0.9305 1.2779 1.2779 1.5270 1.5270 2.1561 2.1561 2.2604 2.2604 2.2947 2.2947 2.4510 2.4510 2.4755 2.4755 2.5055 2.5055 8.9057 8.9057 13.2426 13.2426 13.3296 13.3296 14.1755 14.1755 k = 0.0000 0.2179-0.0000 ( 2677 PWs) bands (ev): -22.7703 -22.7703 -17.2501 -17.2501 -16.7258 -16.7258 -16.6735 -16.6735 -6.4309 -6.4309 -6.1738 -6.1738 -6.1624 -6.1624 -0.5701 -0.5701 0.1705 0.1705 0.1839 0.1839 0.6599 0.6599 0.6886 0.6886 0.9233 0.9233 1.2776 1.2776 1.5326 1.5326 2.1478 2.1478 2.2619 2.2619 2.2966 2.2966 2.4540 2.4540 2.4884 2.4884 2.5118 2.5118 8.9974 8.9974 13.2488 13.2488 13.3655 13.3655 14.2440 14.2440 k = 0.0000 0.2308-0.0000 ( 2677 PWs) bands (ev): -22.7694 -22.7694 -17.2443 -17.2443 -16.7312 -16.7312 -16.6733 -16.6733 -6.4298 -6.4298 -6.1731 -6.1731 -6.1605 -6.1605 -0.6225 -0.6225 0.1739 0.1739 0.1874 0.1874 0.6466 0.6466 0.6797 0.6797 0.9164 0.9164 1.2773 1.2773 1.5356 1.5356 2.1394 2.1394 2.2631 2.2631 2.2982 2.2982 2.4573 2.4573 2.5025 2.5025 2.5186 2.5186 9.0925 9.0925 13.2509 13.2509 13.4023 13.4023 14.3183 14.3183 k = 0.0000 0.2436-0.0000 ( 2685 PWs) bands (ev): -22.7685 -22.7685 -17.2383 -17.2383 -16.7368 -16.7368 -16.6730 -16.6730 -6.4287 -6.4287 -6.1723 -6.1723 -6.1587 -6.1587 -0.6736 -0.6736 0.1775 0.1775 0.1912 0.1912 0.6328 0.6328 0.6699 0.6699 0.9100 0.9100 1.2770 1.2770 1.5364 1.5364 2.1308 2.1308 2.2640 2.2640 2.2992 2.2992 2.4611 2.4611 2.5176 2.5176 2.5258 2.5258 9.1905 9.1905 13.2484 13.2484 13.4396 13.4396 14.3981 14.3981 k = 0.0000 0.2564-0.0000 ( 2685 PWs) bands (ev): -22.7676 -22.7676 -17.2322 -17.2322 -16.7425 -16.7425 -16.6727 -16.6727 -6.4276 -6.4276 -6.1716 -6.1716 -6.1568 -6.1568 -0.7232 -0.7232 0.1814 0.1814 0.1952 0.1952 0.6188 0.6188 0.6596 0.6596 0.9041 0.9041 1.2767 1.2767 1.5351 1.5351 2.1223 2.1223 2.2646 2.2646 2.2999 2.2999 2.4653 2.4653 2.5332 2.5332 2.5332 2.5332 9.2910 9.2910 13.2414 13.2414 13.4772 13.4772 14.4833 14.4833 k = 0.0000 0.2692-0.0000 ( 2685 PWs) bands (ev): -22.7668 -22.7668 -17.2259 -17.2259 -16.7484 -16.7484 -16.6724 -16.6724 -6.4265 -6.4265 -6.1708 -6.1708 -6.1549 -6.1549 -0.7712 -0.7712 0.1856 0.1856 0.1995 0.1995 0.6044 0.6044 0.6486 0.6486 0.8987 0.8987 1.2765 1.2765 1.5320 1.5320 2.1139 2.1139 2.2650 2.2650 2.3003 2.3003 2.4699 2.4699 2.5409 2.5409 2.5493 2.5493 9.3938 9.3938 13.2296 13.2296 13.5150 13.5150 14.5735 14.5735 k = 0.0000 0.2821-0.0000 ( 2693 PWs) bands (ev): -22.7659 -22.7659 -17.2196 -17.2196 -16.7543 -16.7543 -16.6722 -16.6722 -6.4254 -6.4254 -6.1701 -6.1701 -6.1531 -6.1531 -0.8174 -0.8174 0.1901 0.1901 0.2041 0.2041 0.5898 0.5898 0.6369 0.6369 0.8938 0.8938 1.2762 1.2762 1.5274 1.5274 2.1055 2.1055 2.2652 2.2652 2.3003 2.3003 2.4749 2.4749 2.5487 2.5487 2.5656 2.5656 9.4983 9.4983 13.2130 13.2130 13.5527 13.5527 14.6686 14.6686 k = 0.0000 0.2949-0.0000 ( 2701 PWs) bands (ev): -22.7650 -22.7650 -17.2132 -17.2132 -16.7603 -16.7603 -16.6719 -16.6719 -6.4243 -6.4243 -6.1693 -6.1693 -6.1513 -6.1513 -0.8617 -0.8617 0.1949 0.1949 0.2089 0.2089 0.5750 0.5750 0.6248 0.6248 0.8893 0.8893 1.2760 1.2760 1.5216 1.5216 2.0973 2.0973 2.2651 2.2651 2.3001 2.3001 2.4801 2.4801 2.5565 2.5565 2.5819 2.5819 9.6042 9.6042 13.1916 13.1916 13.5900 13.5900 14.7682 14.7682 k = 0.0000 0.3077-0.0000 ( 2701 PWs) bands (ev): -22.7642 -22.7642 -17.2069 -17.2069 -16.7663 -16.7663 -16.6717 -16.6717 -6.4233 -6.4233 -6.1686 -6.1686 -6.1495 -6.1495 -0.9040 -0.9040 0.2001 0.2001 0.2141 0.2141 0.5602 0.5602 0.6124 0.6124 0.8854 0.8854 1.2759 1.2759 1.5148 1.5148 2.0893 2.0893 2.2648 2.2648 2.2996 2.2996 2.4854 2.4854 2.5642 2.5642 2.5980 2.5980 9.7111 9.7111 13.1655 13.1655 13.6266 13.6266 14.8720 14.8720 k = 0.0000 0.3205-0.0000 ( 2693 PWs) bands (ev): -22.7633 -22.7633 -17.2005 -17.2005 -16.7722 -16.7722 -16.6714 -16.6714 -6.4222 -6.4222 -6.1678 -6.1678 -6.1478 -6.1478 -0.9440 -0.9440 0.2056 0.2056 0.2195 0.2195 0.5454 0.5454 0.5998 0.5998 0.8819 0.8819 1.2757 1.2757 1.5073 1.5073 2.0816 2.0816 2.2644 2.2644 2.2990 2.2990 2.4909 2.4909 2.5718 2.5718 2.6140 2.6140 9.8184 9.8184 13.1348 13.1348 13.6624 13.6624 14.9797 14.9797 k = 0.0000 0.3333-0.0000 ( 2693 PWs) bands (ev): -22.7625 -22.7625 -17.1943 -17.1943 -16.7781 -16.7781 -16.6711 -16.6711 -6.4213 -6.4213 -6.1671 -6.1671 -6.1461 -6.1461 -0.9817 -0.9817 0.2114 0.2114 0.2251 0.2251 0.5306 0.5306 0.5870 0.5870 0.8789 0.8789 1.2756 1.2756 1.4993 1.4993 2.0742 2.0742 2.2638 2.2638 2.2982 2.2982 2.4963 2.4963 2.5792 2.5792 2.6293 2.6293 9.9255 9.9255 13.0998 13.0998 13.6971 13.6971 15.0909 15.0909 k = 0.0000 0.3462-0.0000 ( 2685 PWs) bands (ev): -22.7618 -22.7618 -17.1881 -17.1881 -16.7839 -16.7839 -16.6709 -16.6709 -6.4203 -6.4203 -6.1664 -6.1664 -6.1445 -6.1445 -1.0171 -1.0171 0.2176 0.2176 0.2310 0.2310 0.5161 0.5161 0.5742 0.5742 0.8762 0.8762 1.2755 1.2755 1.4911 1.4911 2.0672 2.0672 2.2632 2.2632 2.2974 2.2974 2.5016 2.5016 2.5864 2.5864 2.6439 2.6439 10.0320 10.0320 13.0608 13.0608 13.7304 13.7304 15.2053 15.2053 k = 0.0000 0.3590-0.0000 ( 2685 PWs) bands (ev): -22.7611 -22.7611 -17.1822 -17.1822 -16.7895 -16.7895 -16.6707 -16.6707 -6.4195 -6.4195 -6.1658 -6.1658 -6.1430 -6.1430 -1.0499 -1.0499 0.2240 0.2240 0.2370 0.2370 0.5016 0.5016 0.5614 0.5614 0.8739 0.8739 1.2754 1.2754 1.4829 1.4829 2.0605 2.0605 2.2624 2.2624 2.2965 2.2965 2.5067 2.5067 2.5931 2.5931 2.6577 2.6577 10.1372 10.1372 13.0183 13.0183 13.7621 13.7621 15.3217 15.3217 k = 0.0000 0.3718-0.0000 ( 2685 PWs) bands (ev): -22.7604 -22.7604 -17.1764 -17.1764 -16.7949 -16.7949 -16.6705 -16.6705 -6.4186 -6.4186 -6.1652 -6.1652 -6.1416 -6.1416 -1.0800 -1.0800 0.2307 0.2307 0.2431 0.2431 0.4873 0.4873 0.5488 0.5488 0.8717 0.8717 1.2753 1.2753 1.4748 1.4748 2.0543 2.0543 2.2617 2.2617 2.2955 2.2955 2.5116 2.5116 2.5995 2.5995 2.6707 2.6707 10.2402 10.2402 12.9728 12.9728 13.7920 13.7920 15.3405 15.3405 k = 0.0000 0.3846-0.0000 ( 2685 PWs) bands (ev): -22.7598 -22.7598 -17.1710 -17.1710 -16.8001 -16.8001 -16.6703 -16.6703 -6.4179 -6.4179 -6.1646 -6.1646 -6.1403 -6.1403 -1.1077 -1.1077 0.2377 0.2377 0.2494 0.2494 0.4734 0.4734 0.5365 0.5365 0.8699 0.8699 1.2752 1.2752 1.4669 1.4669 2.0485 2.0485 2.2609 2.2609 2.2946 2.2946 2.5163 2.5163 2.6054 2.6054 2.6828 2.6828 10.3402 10.3402 12.9251 12.9251 13.8197 13.8197 15.3416 15.3418 k = 0.0000 0.3974-0.0000 ( 2694 PWs) bands (ev): -22.7592 -22.7592 -17.1659 -17.1659 -16.8050 -16.8050 -16.6701 -16.6701 -6.4172 -6.4172 -6.1641 -6.1641 -6.1391 -6.1391 -1.1326 -1.1326 0.2449 0.2449 0.2556 0.2556 0.4597 0.4597 0.5246 0.5246 0.8683 0.8683 1.2750 1.2750 1.4596 1.4596 2.0432 2.0432 2.2601 2.2601 2.2937 2.2937 2.5205 2.5205 2.6108 2.6108 2.6936 2.6936 10.4362 10.4362 12.8760 12.8760 13.8452 13.8452 15.3426 15.3426 k = 0.0000 0.4103-0.0000 ( 2686 PWs) bands (ev): -22.7587 -22.7587 -17.1612 -17.1612 -16.8094 -16.8094 -16.6700 -16.6700 -6.4166 -6.4166 -6.1636 -6.1636 -6.1380 -6.1380 -1.1546 -1.1546 0.2523 0.2523 0.2618 0.2618 0.4468 0.4468 0.5134 0.5134 0.8671 0.8671 1.2750 1.2750 1.4528 1.4528 2.0386 2.0386 2.2594 2.2594 2.2929 2.2929 2.5245 2.5245 2.6157 2.6157 2.7034 2.7034 10.5271 10.5271 12.8267 12.8267 13.8682 13.8682 15.3435 15.3437 k = 0.0000 0.4231-0.0000 ( 2686 PWs) bands (ev): -22.7583 -22.7583 -17.1570 -17.1570 -16.8134 -16.8134 -16.6698 -16.6698 -6.4160 -6.4160 -6.1632 -6.1632 -6.1371 -6.1371 -1.1739 -1.1739 0.2597 0.2597 0.2678 0.2678 0.4344 0.4344 0.5030 0.5030 0.8660 0.8660 1.2749 1.2749 1.4468 1.4468 2.0344 2.0344 2.2587 2.2587 2.2921 2.2921 2.5279 2.5279 2.6200 2.6200 2.7120 2.7120 10.6115 10.6115 12.7784 12.7784 13.8886 13.8886 15.3443 15.3443 k = 0.0000 0.4359-0.0000 ( 2678 PWs) bands (ev): -22.7579 -22.7579 -17.1532 -17.1532 -16.8169 -16.8169 -16.6697 -16.6697 -6.4156 -6.4156 -6.1628 -6.1628 -6.1362 -6.1362 -1.1902 -1.1902 0.2670 0.2670 0.2734 0.2734 0.4228 0.4228 0.4935 0.4935 0.8653 0.8653 1.2749 1.2749 1.4415 1.4415 2.0309 2.0309 2.2581 2.2581 2.2914 2.2914 2.5309 2.5309 2.6237 2.6237 2.7193 2.7193 10.6877 10.6877 12.7328 12.7328 13.9061 13.9061 15.3449 15.3449 k = 0.0000 0.4487-0.0000 ( 2690 PWs) bands (ev): -22.7576 -22.7576 -17.1501 -17.1501 -16.8199 -16.8199 -16.6696 -16.6696 -6.4152 -6.4152 -6.1626 -6.1626 -6.1356 -6.1356 -1.2038 -1.2038 0.2740 0.2740 0.2784 0.2784 0.4123 0.4123 0.4853 0.4853 0.8645 0.8645 1.2749 1.2749 1.4370 1.4370 2.0279 2.0279 2.2576 2.2576 2.2909 2.2909 2.5333 2.5333 2.6268 2.6268 2.7252 2.7252 10.7540 10.7540 12.6915 12.6915 13.9206 13.9206 15.3454 15.3455 k = 0.0000 0.4615-0.0000 ( 2690 PWs) bands (ev): -22.7573 -22.7573 -17.1476 -17.1476 -16.8223 -16.8223 -16.6696 -16.6696 -6.4149 -6.4149 -6.1623 -6.1623 -6.1350 -6.1350 -1.2143 -1.2143 0.2803 0.2803 0.2826 0.2826 0.4032 0.4032 0.4785 0.4785 0.8640 0.8640 1.2749 1.2749 1.4335 1.4335 2.0256 2.0256 2.2572 2.2572 2.2904 2.2904 2.5353 2.5353 2.6291 2.6291 2.7300 2.7300 10.8084 10.8084 12.6565 12.6565 13.9320 13.9320 15.3458 15.3459 k = 0.0000 0.4744-0.0000 ( 2690 PWs) bands (ev): -22.7571 -22.7571 -17.1458 -17.1458 -16.8240 -16.8240 -16.6695 -16.6695 -6.4147 -6.4147 -6.1622 -6.1622 -6.1347 -6.1347 -1.2218 -1.2218 0.2855 0.2855 0.2859 0.2859 0.3961 0.3961 0.4734 0.4734 0.8636 0.8636 1.2749 1.2749 1.4310 1.4310 2.0240 2.0240 2.2569 2.2569 2.2901 2.2901 2.5367 2.5367 2.6309 2.6309 2.7333 2.7333 10.8491 10.8491 12.6298 12.6298 13.9402 13.9402 15.3461 15.3463 k = 0.0000 0.4872-0.0000 ( 2678 PWs) bands (ev): -22.7570 -22.7570 -17.1447 -17.1447 -16.8251 -16.8251 -16.6695 -16.6695 -6.4146 -6.4146 -6.1621 -6.1621 -6.1344 -6.1344 -1.2263 -1.2263 0.2879 0.2879 0.2890 0.2890 0.3914 0.3914 0.4703 0.4703 0.8636 0.8636 1.2750 1.2750 1.4295 1.4295 2.0230 2.0230 2.2568 2.2568 2.2899 2.2899 2.5375 2.5375 2.6319 2.6319 2.7354 2.7354 10.8743 10.8743 12.6129 12.6129 13.9452 13.9452 15.3462 15.3463 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -22.7570 -22.7570 -17.1443 -17.1443 -16.8254 -16.8254 -16.6695 -16.6695 -6.4145 -6.4145 -6.1620 -6.1620 -6.1343 -6.1343 -1.2277 -1.2277 0.2886 0.2886 0.2902 0.2902 0.3899 0.3899 0.4693 0.4693 0.8635 0.8635 1.2750 1.2750 1.4290 1.4290 2.0226 2.0226 2.2567 2.2567 2.2898 2.2898 2.5378 2.5378 2.6323 2.6323 2.7362 2.7362 10.8828 10.8828 12.6072 12.6072 13.9469 13.9469 15.3463 15.3464 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -22.7570 -22.7570 -17.1443 -17.1443 -16.8254 -16.8254 -16.6695 -16.6695 -6.4145 -6.4145 -6.1620 -6.1620 -6.1343 -6.1343 -1.2277 -1.2277 0.2886 0.2886 0.2902 0.2902 0.3899 0.3899 0.4693 0.4693 0.8635 0.8635 1.2750 1.2750 1.4290 1.4290 2.0226 2.0226 2.2567 2.2567 2.2898 2.2898 2.5378 2.5378 2.6323 2.6323 2.7362 2.7362 10.8828 10.8828 12.6072 12.6072 13.9469 13.9469 15.3463 15.3465 k = 0.0128 0.5000-0.0000 ( 2690 PWs) bands (ev): -22.7570 -22.7570 -17.1441 -17.1441 -16.8254 -16.8254 -16.6696 -16.6696 -6.4146 -6.4146 -6.1621 -6.1621 -6.1344 -6.1344 -1.2280 -1.2280 0.2834 0.2834 0.2895 0.2895 0.3890 0.3890 0.4687 0.4687 0.8632 0.8632 1.2774 1.2774 1.4307 1.4307 2.0233 2.0233 2.2559 2.2559 2.2887 2.2887 2.5385 2.5385 2.6322 2.6322 2.7404 2.7404 10.8844 10.8844 12.6089 12.6089 13.9483 13.9483 15.3457 15.3457 k = 0.0256 0.5000-0.0000 ( 2694 PWs) bands (ev): -22.7569 -22.7569 -17.1434 -17.1434 -16.8255 -16.8255 -16.6700 -16.6700 -6.4149 -6.4149 -6.1624 -6.1624 -6.1346 -6.1346 -1.2284 -1.2284 0.2659 0.2659 0.2896 0.2896 0.3864 0.3864 0.4672 0.4672 0.8633 0.8633 1.2848 1.2848 1.4359 1.4359 2.0251 2.0251 2.2533 2.2533 2.2863 2.2863 2.5402 2.5402 2.6319 2.6319 2.7530 2.7530 10.8891 10.8891 12.6141 12.6141 13.9526 13.9526 15.3429 15.3430 k = 0.0385 0.5000-0.0000 ( 2698 PWs) bands (ev): -22.7568 -22.7568 -17.1422 -17.1422 -16.8256 -16.8256 -16.6706 -16.6706 -6.4153 -6.4153 -6.1629 -6.1629 -6.1349 -6.1349 -1.2292 -1.2292 0.2383 0.2383 0.2900 0.2900 0.3818 0.3818 0.4646 0.4646 0.8631 0.8631 1.2967 1.2967 1.4442 1.4442 2.0282 2.0282 2.2477 2.2477 2.2844 2.2844 2.5425 2.5425 2.6315 2.6315 2.7737 2.7737 10.8969 10.8969 12.6228 12.6228 13.9598 13.9598 15.3370 15.3370 k = 0.0513 0.5000-0.0000 ( 2698 PWs) bands (ev): -22.7566 -22.7566 -17.1404 -17.1404 -16.8258 -16.8258 -16.6715 -16.6715 -6.4158 -6.4158 -6.1636 -6.1636 -6.1353 -6.1353 -1.2303 -1.2303 0.2022 0.2022 0.2905 0.2905 0.3749 0.3749 0.4610 0.4610 0.8625 0.8625 1.3123 1.3123 1.4555 1.4555 2.0326 2.0326 2.2386 2.2386 2.2844 2.2844 2.5448 2.5448 2.6309 2.6309 2.8019 2.8019 10.9079 10.9079 12.6349 12.6349 13.9698 13.9698 15.3281 15.3281 k = 0.0641 0.5000-0.0000 ( 2694 PWs) bands (ev): -22.7563 -22.7563 -17.1382 -17.1382 -16.8260 -16.8260 -16.6727 -16.6727 -6.4165 -6.4165 -6.1645 -6.1645 -6.1357 -6.1357 -1.2316 -1.2316 0.1593 0.1593 0.2911 0.2911 0.3652 0.3652 0.4567 0.4567 0.8611 0.8611 1.3311 1.3311 1.4694 1.4694 2.0381 2.0381 2.2268 2.2268 2.2864 2.2864 2.5468 2.5468 2.6302 2.6302 2.8368 2.8368 10.9220 10.9220 12.6505 12.6505 13.9827 13.9827 15.3167 15.3167 k = 0.0769 0.5000-0.0000 ( 2694 PWs) bands (ev): -22.7561 -22.7561 -17.1355 -17.1355 -16.8263 -16.8263 -16.6741 -16.6741 -6.4174 -6.4174 -6.1657 -6.1657 -6.1362 -6.1362 -1.2333 -1.2333 0.1110 0.1110 0.2918 0.2918 0.3526 0.3526 0.4522 0.4522 0.8589 0.8589 1.3519 1.3519 1.4855 1.4855 2.0447 2.0447 2.2135 2.2135 2.2900 2.2900 2.5484 2.5484 2.6293 2.6293 2.8774 2.8774 10.9391 10.9391 12.6693 12.6693 13.9983 13.9983 15.3029 15.3029 k = 0.0897 0.5000-0.0000 ( 2694 PWs) bands (ev): -22.7558 -22.7558 -17.1324 -17.1324 -16.8266 -16.8266 -16.6758 -16.6758 -6.4184 -6.4184 -6.1671 -6.1671 -6.1367 -6.1367 -1.2354 -1.2354 0.0585 0.0585 0.2924 0.2924 0.3372 0.3372 0.4479 0.4479 0.8557 0.8557 1.3742 1.3742 1.5033 1.5033 2.0523 2.0523 2.1995 2.1995 2.2948 2.2948 2.5495 2.5495 2.6284 2.6284 2.9230 2.9230 10.9594 10.9594 12.6915 12.6915 14.0167 14.0167 15.2867 15.2867 k = 0.1026 0.5000-0.0000 ( 2690 PWs) bands (ev): -22.7554 -22.7554 -17.1288 -17.1288 -16.8269 -16.8269 -16.6777 -16.6777 -6.4196 -6.4196 -6.1687 -6.1687 -6.1372 -6.1372 -1.2378 -1.2378 0.0029 0.0029 0.2924 0.2924 0.3197 0.3197 0.4441 0.4441 0.8516 0.8516 1.3973 1.3973 1.5226 1.5226 2.0610 2.0610 2.1853 2.1853 2.3005 2.3005 2.5503 2.5503 2.6275 2.6275 2.9728 2.9728 10.9827 10.9827 12.7170 12.7170 14.0377 14.0377 15.2684 15.2684 k = 0.1154 0.5000-0.0000 ( 2686 PWs) bands (ev): -22.7550 -22.7550 -17.1247 -17.1247 -16.8273 -16.8273 -16.6799 -16.6799 -6.4209 -6.4209 -6.1706 -6.1706 -6.1377 -6.1377 -1.2406 -1.2406 -0.0549 -0.0549 0.2881 0.2881 0.3042 0.3042 0.4407 0.4407 0.8466 0.8466 1.4207 1.4207 1.5428 1.5428 2.0705 2.0705 2.1714 2.1714 2.3071 2.3071 2.5508 2.5508 2.6266 2.6266 3.0260 3.0260 11.0091 11.0091 12.7456 12.7456 14.0613 14.0613 15.2482 15.2482 k = 0.1282 0.5000-0.0000 ( 2686 PWs) bands (ev): -22.7545 -22.7545 -17.1202 -17.1202 -16.8277 -16.8277 -16.6824 -16.6824 -6.4224 -6.4224 -6.1728 -6.1728 -6.1380 -6.1380 -1.2439 -1.2439 -0.1142 -0.1142 0.2705 0.2705 0.3002 0.3002 0.4376 0.4376 0.8406 0.8406 1.4440 1.4440 1.5637 1.5637 2.0807 2.0807 2.1578 2.1578 2.3143 2.3143 2.5511 2.5511 2.6258 2.6258 3.0820 3.0820 11.0385 11.0385 12.7774 12.7774 14.0874 14.0874 15.2261 15.2261 k = 0.1410 0.5000-0.0000 ( 2688 PWs) bands (ev): -22.7541 -22.7541 -17.1153 -17.1153 -16.8282 -16.8282 -16.6851 -16.6851 -6.4240 -6.4240 -6.1752 -6.1752 -6.1384 -6.1384 -1.2476 -1.2476 -0.1744 -0.1744 0.2471 0.2471 0.3006 0.3006 0.4350 0.4350 0.8339 0.8339 1.4669 1.4669 1.5850 1.5850 2.0915 2.0915 2.1448 2.1448 2.3221 2.3221 2.5513 2.5513 2.6251 2.6251 3.1402 3.1402 11.0708 11.0708 12.8121 12.8121 14.1158 14.1158 15.2023 15.2023 k = 0.1538 0.5000-0.0000 ( 2688 PWs) bands (ev): -22.7536 -22.7536 -17.1099 -17.1099 -16.8286 -16.8286 -16.6881 -16.6881 -6.4257 -6.4257 -6.1779 -6.1779 -6.1386 -6.1386 -1.2519 -1.2519 -0.2347 -0.2347 0.2217 0.2217 0.3018 0.3018 0.4325 0.4325 0.8265 0.8265 1.4893 1.4893 1.6064 1.6064 2.1025 2.1025 2.1325 2.1325 2.3304 2.3304 2.5513 2.5513 2.6247 2.6247 3.2001 3.2001 11.1060 11.1060 12.8498 12.8498 14.1466 14.1466 15.1769 15.1769 k = 0.1667 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7530 -22.7530 -17.1041 -17.1041 -16.8291 -16.8291 -16.6913 -16.6913 -6.4275 -6.4275 -6.1808 -6.1808 -6.1387 -6.1387 -1.2568 -1.2568 -0.2947 -0.2947 0.1954 0.1954 0.3034 0.3034 0.4304 0.4304 0.8187 0.8187 1.5109 1.5109 1.6277 1.6277 2.1122 2.1122 2.1224 2.1224 2.3392 2.3392 2.5512 2.5512 2.6248 2.6248 3.2613 3.2613 11.1441 11.1441 12.8904 12.8904 14.1794 14.1794 15.1502 15.1502 k = 0.1795 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7524 -22.7524 -17.0980 -17.0980 -16.8297 -16.8297 -16.6949 -16.6949 -6.4295 -6.4295 -6.1839 -6.1839 -6.1387 -6.1387 -1.2624 -1.2624 -0.3540 -0.3540 0.1685 0.1685 0.3051 0.3051 0.4284 0.4284 0.8102 0.8102 1.5317 1.5317 1.6488 1.6488 2.1072 2.1072 2.1277 2.1277 2.3482 2.3482 2.5511 2.5511 2.6254 2.6254 3.3231 3.3231 11.1849 11.1849 12.9336 12.9336 14.2141 14.2141 15.1223 15.1223 k = 0.1923 0.5000-0.0000 ( 2684 PWs) bands (ev): -22.7519 -22.7519 -17.0915 -17.0915 -16.8302 -16.8302 -16.6987 -16.6987 -6.4316 -6.4316 -6.1872 -6.1872 -6.1387 -6.1387 -1.2687 -1.2687 -0.4120 -0.4120 0.1413 0.1413 0.3068 0.3068 0.4265 0.4265 0.8012 0.8012 1.5516 1.5516 1.6695 1.6695 2.0968 2.0968 2.1389 2.1389 2.3576 2.3576 2.5508 2.5508 2.6266 2.6266 3.3854 3.3854 11.2285 11.2285 12.9794 12.9794 14.2505 14.2505 15.0932 15.0932 k = 0.2051 0.5000-0.0000 ( 2688 PWs) bands (ev): -22.7513 -22.7513 -17.0846 -17.0846 -16.8308 -16.8308 -16.7027 -16.7027 -6.4338 -6.4338 -6.1906 -6.1906 -6.1386 -6.1386 -1.2759 -1.2759 -0.4685 -0.4685 0.1140 0.1140 0.3087 0.3087 0.4248 0.4248 0.7919 0.7919 1.5707 1.5707 1.6898 1.6898 2.0865 2.0865 2.1502 2.1502 2.3671 2.3671 2.5503 2.5503 2.6286 2.6286 3.4475 3.4475 11.2746 11.2746 13.0277 13.0277 14.2884 14.2884 15.0633 15.0633 k = 0.2179 0.5000-0.0000 ( 2692 PWs) bands (ev): -22.7506 -22.7506 -17.0774 -17.0774 -16.8314 -16.8314 -16.7070 -16.7070 -6.4360 -6.4360 -6.1941 -6.1941 -6.1383 -6.1383 -1.2839 -1.2839 -0.5228 -0.5228 0.0868 0.0868 0.3106 0.3106 0.4234 0.4234 0.7822 0.7822 1.5888 1.5888 1.7095 1.7095 2.0766 2.0766 2.1611 2.1611 2.3768 2.3768 2.5497 2.5497 2.6317 2.6317 3.5092 3.5092 11.3231 11.3231 13.0784 13.0784 14.3275 14.3275 15.0325 15.0325 k = 0.2308 0.5000-0.0000 ( 2692 PWs) bands (ev): -22.7500 -22.7500 -17.0699 -17.0699 -16.8320 -16.8320 -16.7116 -16.7116 -6.4383 -6.4383 -6.1978 -6.1978 -6.1381 -6.1381 -1.2930 -1.2930 -0.5749 -0.5749 0.0600 0.0600 0.3125 0.3125 0.4221 0.4221 0.7722 0.7722 1.6062 1.6062 1.7285 1.7285 2.0671 2.0671 2.1714 2.1714 2.3864 2.3864 2.5489 2.5489 2.6357 2.6357 3.5700 3.5700 11.3740 11.3740 13.1312 13.1312 14.3673 14.3673 15.0011 15.0011 k = 0.2436 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7494 -22.7494 -17.0621 -17.0621 -16.8326 -16.8326 -16.7165 -16.7165 -6.4407 -6.4407 -6.2014 -6.2014 -6.1377 -6.1377 -1.3031 -1.3031 -0.6242 -0.6242 0.0339 0.0339 0.3145 0.3145 0.4211 0.4211 0.7622 0.7622 1.6227 1.6227 1.7470 1.7470 2.0581 2.0581 2.1811 2.1811 2.3960 2.3960 2.5478 2.5478 2.6409 2.6409 3.6299 3.6299 11.4269 11.4269 13.1861 13.1861 14.4076 14.4076 14.9692 14.9692 k = 0.2564 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7487 -22.7487 -17.0540 -17.0540 -16.8332 -16.8332 -16.7216 -16.7216 -6.4431 -6.4431 -6.2051 -6.2051 -6.1373 -6.1373 -1.3144 -1.3144 -0.6706 -0.6706 0.0082 0.0082 0.3164 0.3164 0.4203 0.4203 0.7520 0.7520 1.6385 1.6385 1.7647 1.7647 2.0494 2.0494 2.1898 2.1898 2.4055 2.4055 2.5466 2.5466 2.6472 2.6472 3.6883 3.6883 11.4818 11.4818 13.2429 13.2429 14.4478 14.4478 14.9368 14.9368 k = 0.2692 0.5000-0.0000 ( 2684 PWs) bands (ev): -22.7481 -22.7481 -17.0457 -17.0457 -16.8338 -16.8338 -16.7269 -16.7269 -6.4455 -6.4455 -6.2088 -6.2088 -6.1368 -6.1368 -1.3270 -1.3270 -0.7138 -0.7138 -0.0167 -0.0167 0.3182 0.3182 0.4197 0.4197 0.7417 0.7417 1.6534 1.6534 1.7817 1.7817 2.0410 2.0410 2.1976 2.1976 2.4148 2.4148 2.5452 2.5452 2.6546 2.6546 3.7451 3.7451 11.5385 11.5385 13.3015 13.3015 14.4874 14.4874 14.9041 14.9041 k = 0.2821 0.5000-0.0000 ( 2676 PWs) bands (ev): -22.7474 -22.7474 -17.0371 -17.0371 -16.8344 -16.8344 -16.7326 -16.7326 -6.4479 -6.4479 -6.2124 -6.2124 -6.1363 -6.1363 -1.3408 -1.3408 -0.7536 -0.7536 -0.0407 -0.0407 0.3199 0.3199 0.4194 0.4194 0.7314 0.7314 1.6678 1.6678 1.7980 1.7980 2.0331 2.0331 2.2044 2.2044 2.4238 2.4238 2.5436 2.5436 2.6630 2.6630 3.8000 3.8000 11.5966 11.5966 13.3617 13.3617 14.5259 14.5259 14.8714 14.8714 k = 0.2949 0.5000-0.0000 ( 2668 PWs) bands (ev): -22.7468 -22.7468 -17.0284 -17.0284 -16.8350 -16.8350 -16.7384 -16.7384 -6.4503 -6.4503 -6.2160 -6.2160 -6.1357 -6.1357 -1.3558 -1.3558 -0.7899 -0.7899 -0.0638 -0.0638 0.3215 0.3215 0.4195 0.4195 0.7211 0.7211 1.6814 1.6814 1.8135 1.8135 2.0254 2.0254 2.2104 2.2104 2.4324 2.4324 2.5420 2.5420 2.6723 2.6723 3.8527 3.8527 11.6558 11.6558 13.4233 13.4233 14.5625 14.5625 14.8385 14.8385 k = 0.3077 0.5000-0.0000 ( 2672 PWs) bands (ev): -22.7462 -22.7462 -17.0194 -17.0194 -16.8356 -16.8356 -16.7445 -16.7445 -6.4527 -6.4527 -6.2195 -6.2195 -6.1352 -6.1352 -1.3718 -1.3718 -0.8226 -0.8226 -0.0859 -0.0859 0.3229 0.3229 0.4198 0.4198 0.7109 0.7109 1.6943 1.6943 1.8283 1.8283 2.0180 2.0180 2.2152 2.2152 2.4406 2.4406 2.5404 2.5404 2.6822 2.6822 3.9031 3.9031 11.7159 11.7159 13.4862 13.4862 14.5965 14.5965 14.8057 14.8057 k = 0.3205 0.5000-0.0000 ( 2668 PWs) bands (ev): -22.7456 -22.7456 -17.0103 -17.0103 -16.8361 -16.8361 -16.7509 -16.7509 -6.4550 -6.4550 -6.2229 -6.2229 -6.1346 -6.1346 -1.3888 -1.3888 -0.8519 -0.8519 -0.1068 -0.1068 0.3242 0.3242 0.4205 0.4205 0.7009 0.7009 1.7065 1.7065 1.8423 1.8423 2.0110 2.0110 2.2192 2.2192 2.4483 2.4483 2.5388 2.5388 2.6927 2.6927 3.9510 3.9510 11.7765 11.7765 13.5502 13.5502 14.6272 14.6272 14.7731 14.7731 k = 0.3333 0.5000-0.0000 ( 2672 PWs) bands (ev): -22.7451 -22.7451 -17.0011 -17.0011 -16.8367 -16.8367 -16.7575 -16.7575 -6.4573 -6.4573 -6.2262 -6.2262 -6.1340 -6.1340 -1.4065 -1.4065 -0.8778 -0.8778 -0.1267 -0.1267 0.3252 0.3252 0.4214 0.4214 0.6911 0.6911 1.7182 1.7182 1.8554 1.8554 2.0042 2.0042 2.2222 2.2222 2.4555 2.4555 2.5373 2.5373 2.7034 2.7034 3.9961 3.9961 11.8370 11.8370 13.6151 13.6151 14.6535 14.6535 14.7411 14.7411 k = 0.3462 0.5000-0.0000 ( 2670 PWs) bands (ev): -22.7445 -22.7445 -16.9918 -16.9918 -16.8372 -16.8372 -16.7643 -16.7643 -6.4595 -6.4595 -6.2294 -6.2294 -6.1334 -6.1334 -1.4247 -1.4247 -0.9004 -0.9004 -0.1452 -0.1452 0.3262 0.3262 0.4227 0.4227 0.6815 0.6815 1.7292 1.7292 1.8678 1.8678 1.9978 1.9978 2.2246 2.2246 2.4621 2.4621 2.5359 2.5359 2.7143 2.7143 4.0385 4.0385 11.8972 11.8972 13.6807 13.6807 14.6736 14.6736 14.7108 14.7108 k = 0.3590 0.5000-0.0000 ( 2668 PWs) bands (ev): -22.7440 -22.7440 -16.9824 -16.9824 -16.8377 -16.8377 -16.7712 -16.7712 -6.4616 -6.4616 -6.2323 -6.2323 -6.1328 -6.1328 -1.4428 -1.4428 -0.9201 -0.9201 -0.1624 -0.1624 0.3270 0.3270 0.4244 0.4244 0.6723 0.6723 1.7396 1.7396 1.8792 1.8792 1.9917 1.9917 2.2262 2.2262 2.4680 2.4680 2.5348 2.5348 2.7250 2.7250 4.0779 4.0779 11.9564 11.9564 13.7468 13.7468 14.6715 14.6715 14.6977 14.6977 k = 0.3718 0.5000-0.0000 ( 2670 PWs) bands (ev): -22.7435 -22.7435 -16.9730 -16.9730 -16.8381 -16.8381 -16.7784 -16.7784 -6.4635 -6.4635 -6.2351 -6.2351 -6.1323 -6.1323 -1.4608 -1.4608 -0.9370 -0.9370 -0.1784 -0.1784 0.3275 0.3275 0.4261 0.4261 0.6635 0.6635 1.7494 1.7494 1.8896 1.8896 1.9859 1.9859 2.2272 2.2272 2.4732 2.4732 2.5340 2.5340 2.7355 2.7355 4.1143 4.1143 12.0141 12.0141 13.8133 13.8133 14.6439 14.6439 14.7048 14.7048 k = 0.3846 0.5000-0.0000 ( 2666 PWs) bands (ev): -22.7431 -22.7431 -16.9636 -16.9636 -16.8386 -16.8386 -16.7857 -16.7857 -6.4653 -6.4653 -6.2376 -6.2376 -6.1318 -6.1318 -1.4781 -1.4781 -0.9514 -0.9514 -0.1929 -0.1929 0.3280 0.3280 0.4282 0.4282 0.6551 0.6551 1.7586 1.7586 1.8991 1.8991 1.9806 1.9806 2.2278 2.2278 2.4777 2.4777 2.5335 2.5335 2.7455 2.7455 4.1474 4.1474 12.0697 12.0697 13.8799 13.8799 14.6149 14.6149 14.7077 14.7077 k = 0.3974 0.5000-0.0000 ( 2668 PWs) bands (ev): -22.7427 -22.7427 -16.9543 -16.9543 -16.8389 -16.8389 -16.7932 -16.7932 -6.4670 -6.4670 -6.2399 -6.2399 -6.1313 -6.1313 -1.4945 -1.4945 -0.9636 -0.9636 -0.2060 -0.2060 0.3283 0.3283 0.4304 0.4304 0.6472 0.6472 1.7670 1.7670 1.9075 1.9075 1.9757 1.9757 2.2280 2.2280 2.4815 2.4815 2.5333 2.5333 2.7549 2.7549 4.1773 4.1773 12.1223 12.1223 13.9464 13.9464 14.5869 14.5869 14.7039 14.7039 k = 0.4103 0.5000-0.0000 ( 2674 PWs) bands (ev): -22.7423 -22.7423 -16.9450 -16.9450 -16.8393 -16.8393 -16.8007 -16.8007 -6.4685 -6.4685 -6.2420 -6.2420 -6.1308 -6.1308 -1.5097 -1.5097 -0.9738 -0.9738 -0.2176 -0.2176 0.3285 0.3285 0.4326 0.4326 0.6399 0.6399 1.7747 1.7747 1.9147 1.9147 1.9715 1.9715 2.2279 2.2279 2.4845 2.4845 2.5334 2.5334 2.7635 2.7635 4.2038 4.2038 12.1715 12.1715 14.0125 14.0125 14.5604 14.5604 14.6932 14.6932 k = 0.4231 0.5000-0.0000 ( 2670 PWs) bands (ev): -22.7420 -22.7420 -16.9360 -16.9360 -16.8396 -16.8396 -16.8082 -16.8082 -6.4699 -6.4699 -6.2439 -6.2439 -6.1304 -6.1304 -1.5234 -1.5234 -0.9822 -0.9822 -0.2278 -0.2278 0.3286 0.3286 0.4349 0.4349 0.6334 0.6334 1.7818 1.7818 1.9206 1.9206 1.9680 1.9680 2.2277 2.2277 2.4868 2.4868 2.5338 2.5338 2.7712 2.7712 4.2270 4.2270 12.2162 12.2162 14.0779 14.0779 14.5361 14.5361 14.6756 14.6756 k = 0.4359 0.5000-0.0000 ( 2670 PWs) bands (ev): -22.7417 -22.7417 -16.9273 -16.9273 -16.8399 -16.8399 -16.8157 -16.8157 -6.4710 -6.4710 -6.2454 -6.2454 -6.1301 -6.1301 -1.5353 -1.5353 -0.9891 -0.9891 -0.2364 -0.2364 0.3286 0.3286 0.4370 0.4370 0.6276 0.6276 1.7879 1.7879 1.9251 1.9251 1.9654 1.9654 2.2273 2.2273 2.4886 2.4886 2.5343 2.5343 2.7780 2.7780 4.2466 4.2466 12.2558 12.2558 14.1423 14.1423 14.5143 14.5143 14.6514 14.6514 k = 0.4487 0.5000-0.0000 ( 2682 PWs) bands (ev): -22.7415 -22.7415 -16.9191 -16.9191 -16.8401 -16.8401 -16.8228 -16.8228 -6.4720 -6.4720 -6.2467 -6.2467 -6.1298 -6.1298 -1.5454 -1.5454 -0.9945 -0.9945 -0.2436 -0.2436 0.3286 0.3286 0.4388 0.4388 0.6227 0.6227 1.7931 1.7931 1.9282 1.9282 1.9637 1.9637 2.2268 2.2268 2.4898 2.4898 2.5350 2.5350 2.7835 2.7835 4.2627 4.2627 12.2896 12.2896 14.2054 14.2054 14.4954 14.4954 14.6210 14.6210 k = 0.4615 0.5000-0.0000 ( 2686 PWs) bands (ev): -22.7413 -22.7413 -16.9116 -16.9116 -16.8404 -16.8404 -16.8294 -16.8294 -6.4727 -6.4727 -6.2478 -6.2478 -6.1295 -6.1295 -1.5533 -1.5533 -0.9986 -0.9986 -0.2492 -0.2492 0.3286 0.3286 0.4404 0.4404 0.6188 0.6188 1.7973 1.7973 1.9299 1.9299 1.9629 1.9629 2.2264 2.2264 2.4907 2.4907 2.5356 2.5356 2.7880 2.7880 4.2752 4.2752 12.3167 12.3167 14.2665 14.2665 14.4799 14.4799 14.5852 14.5852 k = 0.4744 0.5000-0.0000 ( 2686 PWs) bands (ev): -22.7412 -22.7412 -16.9054 -16.9054 -16.8406 -16.8406 -16.8348 -16.8348 -6.4733 -6.4733 -6.2485 -6.2485 -6.1294 -6.1294 -1.5591 -1.5591 -1.0015 -1.0015 -0.2531 -0.2531 0.3286 0.3286 0.4417 0.4417 0.6159 0.6159 1.8003 1.8003 1.9308 1.9308 1.9628 1.9628 2.2260 2.2260 2.4912 2.4912 2.5361 2.5361 2.7912 2.7912 4.2842 4.2842 12.3365 12.3365 14.3252 14.3252 14.4675 14.4675 14.5455 14.5455 k = 0.4872 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7411 -22.7411 -16.9011 -16.9011 -16.8412 -16.8412 -16.8383 -16.8383 -6.4736 -6.4736 -6.2489 -6.2489 -6.1293 -6.1293 -1.5625 -1.5625 -1.0031 -1.0031 -0.2555 -0.2555 0.3286 0.3286 0.4424 0.4424 0.6141 0.6141 1.8023 1.8023 1.9311 1.9311 1.9628 1.9628 2.2259 2.2259 2.4915 2.4915 2.5365 2.5365 2.7932 2.7932 4.2897 4.2897 12.3486 12.3486 14.3799 14.3799 14.4557 14.4557 14.5063 14.5063 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7411 -22.7411 -16.8996 -16.8996 -16.8417 -16.8417 -16.8392 -16.8392 -6.4737 -6.4737 -6.2491 -6.2491 -6.1292 -6.1292 -1.5637 -1.5637 -1.0036 -1.0036 -0.2563 -0.2563 0.3286 0.3286 0.4427 0.4427 0.6135 0.6135 1.8029 1.8029 1.9311 1.9311 1.9629 1.9629 2.2258 2.2258 2.4916 2.4916 2.5366 2.5366 2.7938 2.7938 4.2915 4.2915 12.3527 12.3527 14.4200 14.4200 14.4362 14.4362 14.4870 14.4870 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7411 -22.7411 -16.8996 -16.8996 -16.8417 -16.8417 -16.8392 -16.8392 -6.4737 -6.4737 -6.2491 -6.2491 -6.1292 -6.1292 -1.5637 -1.5637 -1.0036 -1.0036 -0.2563 -0.2563 0.3286 0.3286 0.4427 0.4427 0.6135 0.6135 1.8029 1.8029 1.9311 1.9311 1.9629 1.9629 2.2258 2.2258 2.4916 2.4916 2.5366 2.5366 2.7938 2.7938 4.2915 4.2915 12.3527 12.3527 14.4200 14.4200 14.4362 14.4362 14.4870 14.4870 k = 0.4909 0.4909-0.0000 ( 2680 PWs) bands (ev): -22.7411 -22.7411 -16.9011 -16.9011 -16.8411 -16.8411 -16.8383 -16.8383 -6.4736 -6.4736 -6.2489 -6.2489 -6.1293 -6.1293 -1.5625 -1.5625 -1.0031 -1.0031 -0.2555 -0.2555 0.3286 0.3286 0.4424 0.4424 0.6141 0.6141 1.8022 1.8022 1.9311 1.9311 1.9628 1.9628 2.2259 2.2259 2.4915 2.4915 2.5365 2.5365 2.7931 2.7931 4.2897 4.2897 12.3486 12.3486 14.3803 14.3803 14.4547 14.4547 14.5070 14.5070 k = 0.4818 0.4818-0.0000 ( 2686 PWs) bands (ev): -22.7412 -22.7412 -16.9055 -16.9055 -16.8403 -16.8403 -16.8352 -16.8352 -6.4733 -6.4733 -6.2485 -6.2485 -6.1294 -6.1294 -1.5590 -1.5590 -1.0015 -1.0015 -0.2531 -0.2531 0.3286 0.3286 0.4417 0.4417 0.6159 0.6159 1.8003 1.8003 1.9309 1.9309 1.9626 1.9626 2.2261 2.2261 2.4912 2.4912 2.5361 2.5361 2.7912 2.7912 4.2842 4.2842 12.3363 12.3363 14.3280 14.3280 14.4620 14.4620 14.5485 14.5485 k = 0.4727 0.4727-0.0000 ( 2692 PWs) bands (ev): -22.7413 -22.7413 -16.9119 -16.9119 -16.8394 -16.8394 -16.8301 -16.8301 -6.4727 -6.4727 -6.2478 -6.2478 -6.1296 -6.1296 -1.5532 -1.5532 -0.9988 -0.9988 -0.2491 -0.2491 0.3285 0.3285 0.4405 0.4405 0.6187 0.6187 1.7971 1.7971 1.9307 1.9307 1.9623 1.9623 2.2264 2.2264 2.4907 2.4907 2.5355 2.5355 2.7879 2.7879 4.2751 4.2751 12.3157 12.3157 14.2745 14.2745 14.4671 14.4671 14.5915 14.5915 k = 0.4636 0.4636-0.0000 ( 2688 PWs) bands (ev): -22.7415 -22.7415 -16.9195 -16.9195 -16.8385 -16.8385 -16.8240 -16.8240 -6.4720 -6.4720 -6.2468 -6.2468 -6.1298 -6.1298 -1.5450 -1.5450 -0.9948 -0.9948 -0.2435 -0.2435 0.3283 0.3283 0.4392 0.4392 0.6226 0.6226 1.7927 1.7927 1.9304 1.9304 1.9620 1.9620 2.2269 2.2269 2.4900 2.4900 2.5347 2.5347 2.7834 2.7834 4.2626 4.2626 12.2867 12.2867 14.2219 14.2219 14.4726 14.4726 14.6316 14.6316 k = 0.4545 0.4545-0.0000 ( 2676 PWs) bands (ev): -22.7417 -22.7417 -16.9281 -16.9281 -16.8373 -16.8373 -16.8175 -16.8175 -6.4710 -6.4710 -6.2454 -6.2454 -6.1301 -6.1301 -1.5345 -1.5345 -0.9897 -0.9897 -0.2363 -0.2363 0.3280 0.3280 0.4379 0.4379 0.6273 0.6273 1.7871 1.7871 1.9300 1.9300 1.9615 1.9615 2.2274 2.2274 2.4892 2.4892 2.5336 2.5336 2.7776 2.7776 4.2467 4.2467 12.2495 12.2495 14.1714 14.1714 14.4789 14.4789 14.6679 14.6679 k = 0.4455 0.4455-0.0000 ( 2674 PWs) bands (ev): -22.7420 -22.7420 -16.9373 -16.9373 -16.8358 -16.8358 -16.8107 -16.8107 -6.4699 -6.4699 -6.2439 -6.2439 -6.1304 -6.1304 -1.5217 -1.5217 -0.9836 -0.9836 -0.2276 -0.2276 0.3273 0.3273 0.4369 0.4369 0.6328 0.6328 1.7804 1.7804 1.9296 1.9296 1.9611 1.9611 2.2279 2.2279 2.4881 2.4881 2.5324 2.5324 2.7705 2.7705 4.2272 4.2272 12.2040 12.2040 14.1240 14.1240 14.4857 14.4857 14.7001 14.7001 k = 0.4364 0.4364-0.0000 ( 2674 PWs) bands (ev): -22.7423 -22.7423 -16.9470 -16.9470 -16.8342 -16.8342 -16.8039 -16.8039 -6.4686 -6.4686 -6.2420 -6.2420 -6.1309 -6.1309 -1.5067 -1.5067 -0.9763 -0.9763 -0.2173 -0.2173 0.3262 0.3262 0.4362 0.4362 0.6390 0.6390 1.7725 1.7725 1.9291 1.9291 1.9606 1.9606 2.2285 2.2285 2.4868 2.4868 2.5309 2.5309 2.7622 2.7622 4.2045 4.2045 12.1505 12.1505 14.0803 14.0803 14.4927 14.4927 14.7285 14.7285 k = 0.4273 0.4273-0.0000 ( 2680 PWs) bands (ev): -22.7427 -22.7427 -16.9570 -16.9570 -16.8323 -16.8323 -16.7972 -16.7972 -6.4672 -6.4672 -6.2400 -6.2400 -6.1314 -6.1314 -1.4895 -1.4895 -0.9680 -0.9680 -0.2055 -0.2055 0.3244 0.3244 0.4362 0.4362 0.6456 0.6456 1.7635 1.7635 1.9286 1.9286 1.9601 1.9601 2.2290 2.2290 2.4853 2.4853 2.5293 2.5293 2.7527 2.7527 4.1786 4.1786 12.0891 12.0891 14.0407 14.0407 14.4994 14.4994 14.7532 14.7532 k = 0.4182 0.4182-0.0000 ( 2676 PWs) bands (ev): -22.7432 -22.7432 -16.9672 -16.9672 -16.8301 -16.8301 -16.7906 -16.7906 -6.4656 -6.4656 -6.2377 -6.2377 -6.1319 -6.1319 -1.4701 -1.4701 -0.9585 -0.9585 -0.1921 -0.1921 0.3221 0.3221 0.4371 0.4371 0.6527 0.6527 1.7537 1.7537 1.9281 1.9281 1.9596 1.9596 2.2294 2.2294 2.4835 2.4835 2.5275 2.5275 2.7420 2.7420 4.1497 4.1497 12.0203 12.0203 14.0053 14.0053 14.5052 14.5052 14.7748 14.7748 k = 0.4091 0.4091-0.0000 ( 2672 PWs) bands (ev): -22.7436 -22.7436 -16.9777 -16.9777 -16.8277 -16.8277 -16.7842 -16.7842 -6.4639 -6.4639 -6.2352 -6.2352 -6.1325 -6.1325 -1.4486 -1.4486 -0.9479 -0.9479 -0.1772 -0.1772 0.3191 0.3191 0.4391 0.4391 0.6602 0.6602 1.7431 1.7431 1.9275 1.9275 1.9592 1.9592 2.2297 2.2297 2.4814 2.4814 2.5255 2.5255 2.7303 2.7303 4.1178 4.1178 11.9446 11.9446 13.9740 13.9740 14.5095 14.5095 14.7936 14.7936 k = 0.4000 0.4000-0.0000 ( 2684 PWs) bands (ev): -22.7442 -22.7442 -16.9883 -16.9883 -16.8252 -16.8252 -16.7780 -16.7780 -6.4622 -6.4622 -6.2326 -6.2326 -6.1331 -6.1331 -1.4251 -1.4251 -0.9363 -0.9363 -0.1609 -0.1609 0.3153 0.3153 0.4419 0.4419 0.6678 0.6678 1.7317 1.7317 1.9268 1.9268 1.9589 1.9589 2.2298 2.2298 2.4791 2.4791 2.5234 2.5234 2.7174 2.7174 4.0832 4.0832 11.8624 11.8624 13.9466 13.9466 14.5118 14.5118 14.8101 14.8101 k = 0.3909 0.3909-0.0000 ( 2676 PWs) bands (ev): -22.7448 -22.7448 -16.9990 -16.9990 -16.8223 -16.8223 -16.7720 -16.7720 -6.4603 -6.4603 -6.2298 -6.2298 -6.1338 -6.1338 -1.3996 -1.3996 -0.9235 -0.9235 -0.1431 -0.1431 0.3112 0.3112 0.4459 0.4459 0.6757 0.6757 1.7198 1.7198 1.9260 1.9260 1.9588 1.9588 2.2298 2.2298 2.4765 2.4765 2.5213 2.5213 2.7036 2.7036 4.0461 4.0461 11.7746 11.7746 13.9226 13.9226 14.5114 14.5114 14.8246 14.8246 k = 0.3818 0.3818-0.0000 ( 2676 PWs) bands (ev): -22.7454 -22.7454 -17.0098 -17.0098 -16.8193 -16.8193 -16.7662 -16.7662 -6.4584 -6.4584 -6.2268 -6.2268 -6.1345 -6.1345 -1.3722 -1.3722 -0.9097 -0.9097 -0.1238 -0.1238 0.3064 0.3064 0.4508 0.4508 0.6838 0.6838 1.7074 1.7074 1.9250 1.9250 1.9589 1.9589 2.2297 2.2297 2.4736 2.4736 2.5190 2.5190 2.6888 2.6888 4.0066 4.0066 11.6816 11.6816 13.9016 13.9016 14.5077 14.5077 14.8373 14.8373 k = 0.3727 0.3727-0.0000 ( 2668 PWs) bands (ev): -22.7460 -22.7460 -17.0206 -17.0206 -16.8161 -16.8161 -16.7607 -16.7607 -6.4565 -6.4565 -6.2238 -6.2238 -6.1352 -6.1352 -1.3428 -1.3428 -0.8948 -0.8948 -0.1031 -0.1031 0.3011 0.3011 0.4568 0.4568 0.6919 0.6919 1.6947 1.6947 1.9238 1.9238 1.9592 1.9592 2.2294 2.2294 2.4703 2.4703 2.5167 2.5167 2.6731 2.6731 3.9648 3.9648 11.5842 11.5842 13.8830 13.8830 14.5002 14.5002 14.8485 14.8485 k = 0.3636 0.3636-0.0000 ( 2670 PWs) bands (ev): -22.7468 -22.7468 -17.0316 -17.0316 -16.8127 -16.8127 -16.7554 -16.7554 -6.4546 -6.4546 -6.2207 -6.2207 -6.1359 -6.1359 -1.3117 -1.3117 -0.8788 -0.8788 -0.0811 -0.0811 0.2955 0.2955 0.4635 0.4635 0.7001 0.7001 1.6816 1.6816 1.9223 1.9223 1.9599 1.9599 2.2290 2.2290 2.4668 2.4668 2.5143 2.5143 2.6566 2.6566 3.9210 3.9210 11.4829 11.4829 13.8663 13.8663 14.4885 14.4885 14.8581 14.8581 k = 0.3545 0.3545-0.0000 ( 2674 PWs) bands (ev): -22.7475 -22.7475 -17.0425 -17.0425 -16.8091 -16.8091 -16.7503 -16.7503 -6.4526 -6.4526 -6.2176 -6.2176 -6.1367 -6.1367 -1.2789 -1.2789 -0.8619 -0.8619 -0.0578 -0.0578 0.2896 0.2896 0.4711 0.4711 0.7084 0.7084 1.6684 1.6684 1.9204 1.9204 1.9609 1.9609 2.2283 2.2283 2.4628 2.4628 2.5118 2.5118 2.6393 2.6393 3.8753 3.8753 11.3784 11.3784 13.8509 13.8509 14.4723 14.4723 14.8662 14.8662 k = 0.3455 0.3455-0.0000 ( 2682 PWs) bands (ev): -22.7483 -22.7483 -17.0534 -17.0534 -16.8054 -16.8054 -16.7455 -16.7455 -6.4508 -6.4508 -6.2145 -6.2145 -6.1374 -6.1374 -1.2445 -1.2445 -0.8440 -0.8440 -0.0333 -0.0333 0.2835 0.2835 0.4793 0.4793 0.7166 0.7166 1.6550 1.6550 1.9181 1.9181 1.9623 1.9623 2.2275 2.2275 2.4585 2.4585 2.5093 2.5093 2.6214 2.6214 3.8279 3.8279 11.2711 11.2711 13.8363 13.8363 14.4513 14.4513 14.8724 14.8724 k = 0.3364 0.3364-0.0000 ( 2682 PWs) bands (ev): -22.7492 -22.7492 -17.0642 -17.0642 -16.8015 -16.8015 -16.7409 -16.7409 -6.4489 -6.4489 -6.2114 -6.2114 -6.1382 -6.1382 -1.2085 -1.2085 -0.8250 -0.8250 -0.0075 -0.0075 0.2774 0.2774 0.4883 0.4883 0.7249 0.7249 1.6418 1.6418 1.9152 1.9152 1.9642 1.9642 2.2265 2.2265 2.4539 2.4539 2.5068 2.5068 2.6030 2.6030 3.7791 3.7791 11.1615 11.1615 13.8222 13.8222 14.4256 14.4256 14.8764 14.8764 k = 0.3273 0.3273-0.0000 ( 2682 PWs) bands (ev): -22.7500 -22.7500 -17.0750 -17.0750 -16.7975 -16.7975 -16.7365 -16.7365 -6.4471 -6.4471 -6.2084 -6.2084 -6.1390 -6.1390 -1.1711 -1.1711 -0.8050 -0.8050 0.0194 0.0194 0.2712 0.2712 0.4978 0.4978 0.7331 0.7331 1.6286 1.6286 1.9118 1.9118 1.9666 1.9666 2.2255 2.2255 2.4489 2.4489 2.5042 2.5042 2.5842 2.5842 3.7291 3.7291 11.0502 11.0502 13.8080 13.8080 14.3953 14.3953 14.8776 14.8776 k = 0.3182 0.3182-0.0000 ( 2678 PWs) bands (ev): -22.7509 -22.7509 -17.0857 -17.0857 -16.7933 -16.7933 -16.7324 -16.7324 -6.4454 -6.4454 -6.2055 -6.2055 -6.1397 -6.1397 -1.1324 -1.1324 -0.7840 -0.7840 0.0474 0.0474 0.2651 0.2651 0.5080 0.5080 0.7413 0.7413 1.6156 1.6156 1.9077 1.9077 1.9696 1.9696 2.2243 2.2243 2.4435 2.4435 2.5015 2.5015 2.5651 2.5651 3.6780 3.6780 10.9374 10.9374 13.7935 13.7935 14.3606 14.3606 14.8751 14.8751 k = 0.3091 0.3091-0.0000 ( 2678 PWs) bands (ev): -22.7519 -22.7519 -17.0963 -17.0963 -16.7890 -16.7890 -16.7285 -16.7285 -6.4438 -6.4438 -6.2027 -6.2027 -6.1405 -6.1405 -1.0924 -1.0924 -0.7621 -0.7621 0.0762 0.0762 0.2590 0.2590 0.5185 0.5185 0.7494 0.7494 1.6027 1.6027 1.9029 1.9029 1.9732 1.9732 2.2230 2.2230 2.4379 2.4379 2.4987 2.4987 2.5459 2.5459 3.6259 3.6259 10.8237 10.8237 13.7783 13.7783 14.3219 14.3219 14.8677 14.8677 k = 0.3000 0.3000-0.0000 ( 2684 PWs) bands (ev): -22.7528 -22.7528 -17.1069 -17.1069 -16.7847 -16.7847 -16.7248 -16.7248 -6.4422 -6.4422 -6.2000 -6.2000 -6.1413 -6.1413 -1.0512 -1.0512 -0.7392 -0.7392 0.1058 0.1058 0.2531 0.2531 0.5296 0.5296 0.7575 0.7575 1.5901 1.5901 1.8972 1.8972 1.9774 1.9774 2.2217 2.2217 2.4318 2.4318 2.4953 2.4953 2.5272 2.5272 3.5732 3.5732 10.7092 10.7092 13.7622 13.7622 14.2794 14.2794 14.8542 14.8542 k = 0.2909 0.2909-0.0000 ( 2670 PWs) bands (ev): -22.7538 -22.7538 -17.1172 -17.1172 -16.7802 -16.7802 -16.7212 -16.7212 -6.4408 -6.4408 -6.1975 -6.1975 -6.1420 -6.1420 -1.0089 -1.0089 -0.7153 -0.7153 0.1361 0.1361 0.2475 0.2475 0.5410 0.5410 0.7655 0.7655 1.5778 1.5778 1.8907 1.8907 1.9823 1.9823 2.2205 2.2205 2.4255 2.4255 2.4902 2.4902 2.5102 2.5102 3.5200 3.5200 10.5943 10.5943 13.7451 13.7451 14.2337 14.2337 14.8337 14.8337 k = 0.2818 0.2818-0.0000 ( 2666 PWs) bands (ev): -22.7549 -22.7549 -17.1275 -17.1275 -16.7756 -16.7756 -16.7179 -16.7179 -6.4394 -6.4394 -6.1953 -6.1953 -6.1428 -6.1428 -0.9657 -0.9657 -0.6905 -0.6905 0.1666 0.1666 0.2426 0.2426 0.5527 0.5527 0.7736 0.7736 1.5657 1.5657 1.8832 1.8832 1.9880 1.9880 2.2192 2.2192 2.4187 2.4187 2.4796 2.4796 2.4991 2.4991 3.4665 3.4665 10.4793 10.4793 13.7268 13.7268 14.1853 14.1853 14.8058 14.8058 k = 0.2727 0.2727-0.0000 ( 2674 PWs) bands (ev): -22.7559 -22.7559 -17.1375 -17.1375 -16.7711 -16.7711 -16.7148 -16.7148 -6.4382 -6.4382 -6.1932 -6.1932 -6.1435 -6.1435 -0.9217 -0.9217 -0.6649 -0.6649 0.1958 0.1958 0.2396 0.2396 0.5647 0.5647 0.7814 0.7814 1.5538 1.5538 1.8746 1.8746 1.9944 1.9944 2.2179 2.2179 2.4116 2.4116 2.4635 2.4635 2.4938 2.4938 3.4128 3.4128 10.3644 10.3644 13.7071 13.7071 14.1345 14.1345 14.7706 14.7706 k = 0.2636 0.2636-0.0000 ( 2674 PWs) bands (ev): -22.7570 -22.7570 -17.1474 -17.1474 -16.7664 -16.7664 -16.7118 -16.7118 -6.4372 -6.4372 -6.1913 -6.1913 -6.1443 -6.1443 -0.8769 -0.8769 -0.6384 -0.6384 0.2159 0.2159 0.2464 0.2464 0.5769 0.5769 0.7893 0.7893 1.5422 1.5422 1.8648 1.8648 2.0017 2.0017 2.2166 2.2166 2.4040 2.4040 2.4461 2.4461 2.4905 2.4905 3.3592 3.3592 10.2499 10.2499 13.6862 13.6862 14.0819 14.0819 14.7292 14.7292 k = 0.2545 0.2545-0.0000 ( 2676 PWs) bands (ev): -22.7580 -22.7580 -17.1571 -17.1571 -16.7617 -16.7617 -16.7091 -16.7091 -6.4362 -6.4362 -6.1897 -6.1897 -6.1452 -6.1452 -0.8315 -0.8315 -0.6111 -0.6111 0.2181 0.2181 0.2716 0.2716 0.5893 0.5893 0.7972 0.7972 1.5307 1.5307 1.8538 1.8538 2.0098 2.0098 2.2155 2.2155 2.3957 2.3957 2.4291 2.4291 2.4877 2.4877 3.3059 3.3059 10.1360 10.1360 13.6639 13.6639 14.0278 14.0278 14.6829 14.6829 k = 0.2455 0.2455-0.0000 ( 2682 PWs) bands (ev): -22.7591 -22.7591 -17.1665 -17.1665 -16.7570 -16.7570 -16.7065 -16.7065 -6.4354 -6.4354 -6.1882 -6.1882 -6.1460 -6.1460 -0.7856 -0.7856 -0.5829 -0.5829 0.2147 0.2147 0.3025 0.3025 0.6018 0.6018 0.8050 0.8050 1.5195 1.5195 1.8413 1.8413 2.0189 2.0189 2.2146 2.2146 2.3866 2.3866 2.4134 2.4134 2.4851 2.4851 3.2529 3.2529 10.0230 10.0230 13.6403 13.6403 13.9728 13.9728 14.6332 14.6332 k = 0.2364 0.2364-0.0000 ( 2674 PWs) bands (ev): -22.7602 -22.7602 -17.1757 -17.1757 -16.7524 -16.7524 -16.7040 -16.7040 -6.4347 -6.4347 -6.1869 -6.1869 -6.1469 -6.1469 -0.7393 -0.7393 -0.5539 -0.5539 0.2105 0.2105 0.3347 0.3347 0.6145 0.6145 0.8129 0.8129 1.5084 1.5084 1.8274 1.8274 2.0290 2.0290 2.2138 2.2138 2.3762 2.3762 2.3996 2.3996 2.4827 2.4827 3.2006 3.2006 9.9110 9.9110 13.6154 13.6154 13.9171 13.9171 14.5812 14.5812 k = 0.2273 0.2273-0.0000 ( 2674 PWs) bands (ev): -22.7613 -22.7613 -17.1847 -17.1847 -16.7477 -16.7477 -16.7017 -16.7017 -6.4342 -6.4342 -6.1858 -6.1858 -6.1479 -6.1479 -0.6928 -0.6928 -0.5242 -0.5242 0.2061 0.2061 0.3670 0.3670 0.6271 0.6271 0.8209 0.8209 1.4975 1.4975 1.8120 1.8120 2.0401 2.0401 2.2133 2.2133 2.3643 2.3643 2.3878 2.3878 2.4803 2.4803 3.1491 3.1491 9.8002 9.8002 13.5893 13.5893 13.8612 13.8612 14.5278 14.5278 k = 0.2182 0.2182-0.0000 ( 2678 PWs) bands (ev): -22.7624 -22.7624 -17.1935 -17.1935 -16.7431 -16.7431 -16.6995 -16.6995 -6.4338 -6.4338 -6.1849 -6.1849 -6.1490 -6.1490 -0.6460 -0.6460 -0.4938 -0.4938 0.2017 0.2017 0.3989 0.3989 0.6395 0.6395 0.8290 0.8290 1.4866 1.4866 1.7949 1.7949 2.0522 2.0522 2.2130 2.2130 2.3518 2.3518 2.3776 2.3776 2.4780 2.4780 3.0985 3.0985 9.6909 9.6909 13.5620 13.5620 13.8053 13.8053 14.4740 14.4740 k = 0.2091 0.2091-0.0000 ( 2674 PWs) bands (ev): -22.7635 -22.7635 -17.2019 -17.2019 -16.7385 -16.7385 -16.6974 -16.6974 -6.4335 -6.4335 -6.1841 -6.1841 -6.1501 -6.1501 -0.5992 -0.5992 -0.4628 -0.4628 0.1975 0.1975 0.4304 0.4304 0.6519 0.6519 0.8373 0.8373 1.4758 1.4758 1.7763 1.7763 2.0653 2.0653 2.2131 2.2131 2.3392 2.3392 2.3685 2.3685 2.4758 2.4758 3.0490 3.0490 9.5833 9.5833 13.5337 13.5337 13.7498 13.7498 14.4203 14.4203 k = 0.2000 0.2000-0.0000 ( 2674 PWs) bands (ev): -22.7646 -22.7646 -17.2101 -17.2101 -16.7339 -16.7339 -16.6955 -16.6955 -6.4334 -6.4334 -6.1835 -6.1835 -6.1514 -6.1514 -0.5525 -0.5525 -0.4311 -0.4311 0.1934 0.1934 0.4612 0.4612 0.6639 0.6639 0.8458 0.8458 1.4649 1.4649 1.7561 1.7561 2.0794 2.0794 2.2135 2.2135 2.3271 2.3271 2.3599 2.3599 2.4736 2.4736 3.0007 3.0007 9.4776 9.4776 13.5044 13.5044 13.6950 13.6950 14.3672 14.3672 k = 0.1909 0.1909-0.0000 ( 2674 PWs) bands (ev): -22.7657 -22.7657 -17.2181 -17.2181 -16.7295 -16.7295 -16.6937 -16.6937 -6.4333 -6.4333 -6.1830 -6.1830 -6.1527 -6.1527 -0.5060 -0.5060 -0.3988 -0.3988 0.1895 0.1895 0.4909 0.4909 0.6757 0.6757 0.8545 0.8545 1.4540 1.4540 1.7343 1.7343 2.0944 2.0944 2.2143 2.2143 2.3158 2.3158 2.3517 2.3517 2.4714 2.4714 2.9539 2.9539 9.3739 9.3739 13.4744 13.4744 13.6410 13.6410 14.3150 14.3150 k = 0.1818 0.1818-0.0000 ( 2682 PWs) bands (ev): -22.7668 -22.7668 -17.2257 -17.2257 -16.7251 -16.7251 -16.6920 -16.6920 -6.4334 -6.4334 -6.1826 -6.1826 -6.1542 -6.1542 -0.4598 -0.4598 -0.3660 -0.3660 0.1859 0.1859 0.5194 0.5194 0.6870 0.6870 0.8635 0.8635 1.4429 1.4429 1.7111 1.7111 2.1102 2.1102 2.2157 2.2157 2.3054 2.3054 2.3436 2.3436 2.4693 2.4693 2.9086 2.9086 9.2726 9.2726 13.4437 13.4437 13.5882 13.5882 14.2642 14.2642 k = 0.1727 0.1727-0.0000 ( 2690 PWs) bands (ev): -22.7678 -22.7678 -17.2330 -17.2330 -16.7209 -16.7209 -16.6904 -16.6904 -6.4336 -6.4336 -6.1822 -6.1822 -6.1557 -6.1557 -0.4140 -0.4140 -0.3328 -0.3328 0.1824 0.1824 0.5465 0.5465 0.6978 0.6978 0.8728 0.8728 1.4318 1.4318 1.6865 1.6865 2.1265 2.1265 2.2177 2.2177 2.2959 2.2959 2.3358 2.3358 2.4673 2.4673 2.8648 2.8648 9.1739 9.1739 13.4125 13.4125 13.5368 13.5368 14.2149 14.2149 k = 0.1636 0.1636-0.0000 ( 2690 PWs) bands (ev): -22.7688 -22.7688 -17.2400 -17.2400 -16.7168 -16.7168 -16.6889 -16.6889 -6.4339 -6.4339 -6.1819 -6.1819 -6.1574 -6.1574 -0.3689 -0.3689 -0.2992 -0.2992 0.1791 0.1791 0.5720 0.5720 0.7080 0.7080 0.8826 0.8826 1.4207 1.4207 1.6607 1.6607 2.1431 2.1431 2.2206 2.2206 2.2874 2.2874 2.3283 2.3283 2.4653 2.4653 2.8230 2.8230 9.0779 9.0779 13.3810 13.3810 13.4869 13.4869 14.1674 14.1674 k = 0.1545 0.1545-0.0000 ( 2682 PWs) bands (ev): -22.7698 -22.7698 -17.2466 -17.2466 -16.7127 -16.7127 -16.6875 -16.6875 -6.4343 -6.4343 -6.1817 -6.1817 -6.1590 -6.1590 -0.3246 -0.3246 -0.2652 -0.2652 0.1761 0.1761 0.5959 0.5959 0.7176 0.7176 0.8930 0.8930 1.4095 1.4095 1.6339 1.6339 2.1593 2.1593 2.2249 2.2249 2.2798 2.2798 2.3210 2.3210 2.4634 2.4634 2.7830 2.7830 8.9850 8.9850 13.3495 13.3495 13.4388 13.4388 14.1219 14.1219 k = 0.1455 0.1455-0.0000 ( 2682 PWs) bands (ev): -22.7708 -22.7708 -17.2530 -17.2530 -16.7089 -16.7089 -16.6862 -16.6862 -6.4347 -6.4347 -6.1815 -6.1815 -6.1608 -6.1608 -0.2812 -0.2812 -0.2310 -0.2310 0.1733 0.1733 0.6178 0.6178 0.7263 0.7263 0.9036 0.9036 1.3983 1.3983 1.6062 1.6062 2.1741 2.1741 2.2313 2.2313 2.2730 2.2730 2.3140 2.3140 2.4615 2.4615 2.7451 2.7451 8.8953 8.8953 13.3180 13.3180 13.3926 13.3926 14.0785 14.0785 k = 0.1364 0.1364-0.0000 ( 2674 PWs) bands (ev): -22.7717 -22.7717 -17.2589 -17.2589 -16.7052 -16.7052 -16.6849 -16.6849 -6.4352 -6.4352 -6.1814 -6.1814 -6.1626 -6.1626 -0.2388 -0.2388 -0.1966 -0.1966 0.1707 0.1707 0.6378 0.6378 0.7341 0.7341 0.9147 0.9147 1.3871 1.3871 1.5780 1.5780 2.1865 2.1865 2.2405 2.2405 2.2671 2.2671 2.3076 2.3076 2.4597 2.4597 2.7094 2.7094 8.8092 8.8092 13.2869 13.2869 13.3484 13.3484 14.0373 14.0373 k = 0.1273 0.1273-0.0000 ( 2666 PWs) bands (ev): -22.7726 -22.7726 -17.2646 -17.2646 -16.7017 -16.7017 -16.6838 -16.6838 -6.4358 -6.4358 -6.1812 -6.1812 -6.1644 -6.1644 -0.1978 -0.1978 -0.1621 -0.1621 0.1683 0.1683 0.6559 0.6559 0.7410 0.7410 0.9259 0.9259 1.3760 1.3760 1.5494 1.5494 2.1958 2.1958 2.2523 2.2523 2.2621 2.2621 2.3021 2.3021 2.4581 2.4581 2.6758 2.6758 8.7268 8.7268 13.2563 13.2563 13.3065 13.3065 13.9985 13.9985 k = 0.1182 0.1182-0.0000 ( 2666 PWs) bands (ev): -22.7734 -22.7734 -17.2698 -17.2698 -16.6984 -16.6984 -16.6828 -16.6828 -6.4364 -6.4364 -6.1812 -6.1812 -6.1662 -6.1662 -0.1582 -0.1582 -0.1278 -0.1278 0.1660 0.1660 0.6720 0.6720 0.7468 0.7468 0.9372 0.9372 1.3650 1.3650 1.5207 1.5207 2.2025 2.2025 2.2560 2.2560 2.2668 2.2668 2.2987 2.2987 2.4565 2.4565 2.6446 2.6446 8.6485 8.6485 13.2265 13.2265 13.2669 13.2669 13.9621 13.9621 k = 0.1091 0.1091-0.0000 ( 2668 PWs) bands (ev): -22.7742 -22.7742 -17.2747 -17.2747 -16.6952 -16.6952 -16.6818 -16.6818 -6.4371 -6.4371 -6.1811 -6.1811 -6.1680 -6.1680 -0.1203 -0.1203 -0.0938 -0.0938 0.1640 0.1640 0.6862 0.6862 0.7514 0.7514 0.9484 0.9484 1.3543 1.3543 1.4922 1.4922 2.2074 2.2074 2.2521 2.2521 2.2752 2.2752 2.3017 2.3017 2.4550 2.4550 2.6157 2.6157 8.5745 8.5745 13.1977 13.1977 13.2298 13.2298 13.9281 13.9281 k = 0.1000 0.1000-0.0000 ( 2668 PWs) bands (ev): -22.7750 -22.7750 -17.2792 -17.2792 -16.6923 -16.6923 -16.6809 -16.6809 -6.4377 -6.4377 -6.1810 -6.1810 -6.1698 -6.1698 -0.0842 -0.0842 -0.0603 -0.0603 0.1622 0.1622 0.6986 0.6986 0.7550 0.7550 0.9593 0.9593 1.3440 1.3440 1.4642 1.4642 2.2113 2.2113 2.2483 2.2483 2.2756 2.2756 2.3141 2.3141 2.4537 2.4537 2.5893 2.5893 8.5052 8.5052 13.1702 13.1702 13.1952 13.1952 13.8968 13.8968 k = 0.0909 0.0909-0.0000 ( 2668 PWs) bands (ev): -22.7757 -22.7757 -17.2834 -17.2834 -16.6896 -16.6896 -16.6801 -16.6801 -6.4384 -6.4384 -6.1810 -6.1810 -6.1715 -6.1715 -0.0499 -0.0499 -0.0278 -0.0278 0.1605 0.1605 0.7092 0.7092 0.7574 0.7574 0.9697 0.9697 1.3341 1.3341 1.4370 1.4370 2.2144 2.2144 2.2448 2.2448 2.2727 2.2727 2.3302 2.3302 2.4525 2.4525 2.5654 2.5654 8.4407 8.4407 13.1441 13.1441 13.1633 13.1633 13.8681 13.8681 k = 0.0818 0.0818-0.0000 ( 2677 PWs) bands (ev): -22.7763 -22.7763 -17.2872 -17.2872 -16.6871 -16.6871 -16.6794 -16.6794 -6.4390 -6.4390 -6.1810 -6.1810 -6.1731 -6.1731 -0.0176 -0.0176 0.0033 0.0033 0.1590 0.1590 0.7181 0.7181 0.7587 0.7587 0.9793 0.9793 1.3248 1.3248 1.4110 1.4110 2.2170 2.2170 2.2416 2.2416 2.2692 2.2692 2.3465 2.3465 2.4516 2.4516 2.5442 2.5442 8.3813 8.3813 13.1198 13.1198 13.1342 13.1342 13.8419 13.8419 k = 0.0727 0.0727-0.0000 ( 2679 PWs) bands (ev): -22.7769 -22.7769 -17.2906 -17.2906 -16.6849 -16.6849 -16.6787 -16.6787 -6.4397 -6.4397 -6.1809 -6.1809 -6.1746 -6.1746 0.0127 0.0127 0.0327 0.0327 0.1578 0.1578 0.7256 0.7256 0.7591 0.7591 0.9881 0.9881 1.3164 1.3164 1.3865 1.3865 2.2193 2.2193 2.2386 2.2386 2.2659 2.2659 2.3618 2.3618 2.4511 2.4511 2.5257 2.5257 8.3274 8.3274 13.0974 13.0974 13.1079 13.1079 13.8185 13.8185 k = 0.0636 0.0636-0.0000 ( 2671 PWs) bands (ev): -22.7774 -22.7774 -17.2936 -17.2936 -16.6829 -16.6829 -16.6782 -16.6782 -6.4402 -6.4402 -6.1809 -6.1809 -6.1760 -6.1760 0.0407 0.0407 0.0598 0.0598 0.1567 0.1567 0.7318 0.7318 0.7586 0.7586 0.9961 0.9961 1.3088 1.3088 1.3640 1.3640 2.2211 2.2211 2.2359 2.2359 2.2630 2.2630 2.3752 2.3752 2.4513 2.4513 2.5100 2.5100 8.2791 8.2791 13.0771 13.0771 13.0846 13.0846 13.7978 13.7978 k = 0.0545 0.0545-0.0000 ( 2671 PWs) bands (ev): -22.7778 -22.7778 -17.2962 -17.2962 -16.6812 -16.6812 -16.6777 -16.6777 -6.4408 -6.4408 -6.1809 -6.1809 -6.1772 -6.1772 0.0662 0.0662 0.0842 0.0842 0.1559 0.1559 0.7367 0.7367 0.7573 0.7573 1.0030 1.0030 1.3021 1.3021 1.3437 1.3437 2.2226 2.2226 2.2334 2.2334 2.2606 2.2606 2.3859 2.3859 2.4523 2.4523 2.4971 2.4971 8.2367 8.2367 13.0591 13.0591 13.0643 13.0643 13.7798 13.7798 k = 0.0455 0.0455-0.0000 ( 2671 PWs) bands (ev): -22.7782 -22.7782 -17.2984 -17.2984 -16.6797 -16.6797 -16.6772 -16.6772 -6.4412 -6.4412 -6.1808 -6.1808 -6.1783 -6.1783 0.0886 0.0886 0.1057 0.1057 0.1553 0.1553 0.7405 0.7405 0.7554 0.7554 1.0088 1.0088 1.2963 1.2963 1.3259 1.3259 2.2238 2.2238 2.2313 2.2313 2.2588 2.2588 2.3934 2.3934 2.4545 2.4545 2.4869 2.4869 8.2004 8.2004 13.0436 13.0436 13.0469 13.0469 13.7646 13.7646 k = 0.0364 0.0364-0.0000 ( 2675 PWs) bands (ev): -22.7785 -22.7785 -17.3002 -17.3002 -16.6785 -16.6785 -16.6769 -16.6769 -6.4416 -6.4416 -6.1808 -6.1808 -6.1792 -6.1792 0.1076 0.1076 0.1239 0.1239 0.1550 0.1550 0.7432 0.7432 0.7532 0.7532 1.0135 1.0135 1.2915 1.2915 1.3109 1.3109 2.2247 2.2247 2.2294 2.2294 2.2574 2.2574 2.3978 2.3978 2.4578 2.4578 2.4793 2.4793 8.1704 8.1704 13.0307 13.0307 13.0327 13.0327 13.7521 13.7521 k = 0.0273 0.0273-0.0000 ( 2675 PWs) bands (ev): -22.7788 -22.7788 -17.3016 -17.3016 -16.6775 -16.6775 -16.6766 -16.6766 -6.4419 -6.4419 -6.1808 -6.1808 -6.1799 -6.1799 0.1225 0.1225 0.1384 0.1384 0.1551 0.1551 0.7452 0.7452 0.7511 0.7511 1.0171 1.0171 1.2879 1.2879 1.2990 1.2990 2.2253 2.2253 2.2279 2.2279 2.2565 2.2565 2.3998 2.3998 2.4615 2.4615 2.4739 2.4739 8.1469 8.1469 13.0205 13.0205 13.0216 13.0216 13.7423 13.7423 k = 0.0182 0.0182-0.0000 ( 2691 PWs) bands (ev): -22.7790 -22.7790 -17.3026 -17.3026 -16.6769 -16.6769 -16.6765 -16.6765 -6.4422 -6.4422 -6.1809 -6.1809 -6.1804 -6.1804 0.1329 0.1329 0.1490 0.1490 0.1559 0.1559 0.7464 0.7464 0.7492 0.7492 1.0195 1.0195 1.2851 1.2851 1.2902 1.2902 2.2256 2.2256 2.2268 2.2268 2.2558 2.2558 2.4003 2.4003 2.4648 2.4648 2.4704 2.4704 8.1300 8.1300 13.0132 13.0132 13.0136 13.0136 13.7354 13.7354 k = 0.0091 0.0091-0.0000 ( 2711 PWs) bands (ev): -22.7791 -22.7791 -17.3032 -17.3032 -16.6765 -16.6765 -16.6764 -16.6764 -6.4424 -6.4424 -6.1809 -6.1809 -6.1808 -6.1808 0.1385 0.1385 0.1554 0.1554 0.1570 0.1570 0.7471 0.7471 0.7478 0.7478 1.0208 1.0208 1.2835 1.2835 1.2847 1.2847 2.2258 2.2258 2.2261 2.2261 2.2555 2.2555 2.4003 2.4003 2.4670 2.4670 2.4684 2.4684 8.1199 8.1199 13.0087 13.0087 13.0088 13.0088 13.7312 13.7312 k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -22.7792 -22.7792 -17.3034 -17.3034 -16.6763 -16.6763 -16.6763 -16.6763 -6.4425 -6.4425 -6.1809 -6.1809 -6.1809 -6.1809 0.1402 0.1402 0.1576 0.1576 0.1576 0.1576 0.7473 0.7473 0.7473 0.7473 1.0213 1.0213 1.2829 1.2829 1.2829 1.2829 2.2259 2.2259 2.2259 2.2259 2.2554 2.2554 2.4002 2.4002 2.4678 2.4678 2.4678 2.4678 8.1165 8.1165 13.0072 13.0072 13.0072 13.0072 13.7298 13.7298 k = 0.0000 0.0000 0.0000 ( 2721 PWs) bands (ev): -22.7792 -22.7792 -17.3034 -17.3034 -16.6763 -16.6763 -16.6763 -16.6763 -6.4425 -6.4425 -6.1809 -6.1809 -6.1809 -6.1809 0.1402 0.1402 0.1576 0.1576 0.1576 0.1576 0.7473 0.7473 0.7473 0.7473 1.0213 1.0213 1.2829 1.2829 1.2829 1.2829 2.2259 2.2259 2.2259 2.2259 2.2554 2.2554 2.4002 2.4002 2.4678 2.4678 2.4678 2.4678 8.1165 8.1165 13.0072 13.0072 13.0072 13.0072 13.7298 13.7298 k = 0.0074 0.0074 0.0074 ( 2715 PWs) bands (ev): -22.7791 -22.7791 -17.3032 -17.3032 -16.6764 -16.6764 -16.6764 -16.6764 -6.4424 -6.4424 -6.1809 -6.1809 -6.1808 -6.1808 0.1386 0.1386 0.1562 0.1562 0.1563 0.1563 0.7470 0.7470 0.7478 0.7478 1.0208 1.0208 1.2838 1.2838 1.2843 1.2843 2.2258 2.2258 2.2261 2.2261 2.2555 2.2555 2.4003 2.4003 2.4669 2.4669 2.4685 2.4685 8.1198 8.1198 13.0087 13.0087 13.0087 13.0087 13.7311 13.7311 k = 0.0147 0.0147 0.0147 ( 2691 PWs) bands (ev): -22.7790 -22.7790 -17.3026 -17.3026 -16.6767 -16.6767 -16.6767 -16.6767 -6.4422 -6.4422 -6.1809 -6.1809 -6.1804 -6.1804 0.1339 0.1339 0.1518 0.1518 0.1523 0.1523 0.7464 0.7464 0.7493 0.7493 1.0195 1.0195 1.2867 1.2867 1.2886 1.2886 2.2257 2.2257 2.2267 2.2267 2.2558 2.2558 2.4002 2.4002 2.4646 2.4646 2.4707 2.4707 8.1298 8.1298 13.0133 13.0133 13.0133 13.0133 13.7353 13.7353 k = 0.0221 0.0221 0.0221 ( 2679 PWs) bands (ev): -22.7788 -22.7788 -17.3016 -17.3016 -16.6771 -16.6771 -16.6771 -16.6771 -6.4420 -6.4420 -6.1809 -6.1809 -6.1798 -6.1798 0.1261 0.1261 0.1447 0.1447 0.1458 0.1458 0.7451 0.7451 0.7514 0.7514 1.0171 1.0171 1.2913 1.2913 1.2953 1.2953 2.2256 2.2256 2.2277 2.2277 2.2564 2.2564 2.3993 2.3993 2.4616 2.4616 2.4742 2.4742 8.1463 8.1463 13.0208 13.0208 13.0208 13.0208 13.7421 13.7421 k = 0.0294 0.0294 0.0294 ( 2674 PWs) bands (ev): -22.7786 -22.7786 -17.3002 -17.3002 -16.6777 -16.6777 -16.6777 -16.6777 -6.4416 -6.4416 -6.1810 -6.1810 -6.1791 -6.1791 0.1154 0.1154 0.1349 0.1349 0.1366 0.1366 0.7430 0.7430 0.7538 0.7538 1.0135 1.0135 1.2978 1.2978 1.3047 1.3047 2.2253 2.2253 2.2290 2.2290 2.2572 2.2572 2.3961 2.3961 2.4595 2.4595 2.4792 2.4792 8.1694 8.1694 13.0313 13.0313 13.0313 13.0313 13.7515 13.7515 k = 0.0368 0.0368 0.0368 ( 2680 PWs) bands (ev): -22.7782 -22.7782 -17.2985 -17.2985 -16.6785 -16.6785 -16.6784 -16.6784 -6.4413 -6.4413 -6.1810 -6.1810 -6.1782 -6.1782 0.1021 0.1021 0.1226 0.1226 0.1250 0.1250 0.7401 0.7401 0.7563 0.7563 1.0087 1.0087 1.3061 1.3061 1.3164 1.3164 2.2249 2.2249 2.2306 2.2306 2.2584 2.2584 2.3892 2.3892 2.4600 2.4600 2.4856 2.4856 8.1988 8.1988 13.0447 13.0447 13.0448 13.0448 13.7636 13.7636 k = 0.0441 0.0441 0.0441 ( 2686 PWs) bands (ev): -22.7779 -22.7779 -17.2963 -17.2963 -16.6794 -16.6794 -16.6793 -16.6793 -6.4408 -6.4408 -6.1812 -6.1812 -6.1770 -6.1770 0.0863 0.0863 0.1080 0.1080 0.1111 0.1111 0.7362 0.7362 0.7586 0.7586 1.0027 1.0027 1.3165 1.3165 1.3305 1.3305 2.2246 2.2246 2.2324 2.2324 2.2600 2.2600 2.3779 2.3779 2.4638 2.4638 2.4934 2.4934 8.2343 8.2343 13.0610 13.0610 13.0611 13.0611 13.7783 13.7783 k = 0.0515 0.0515 0.0515 ( 2677 PWs) bands (ev): -22.7774 -22.7774 -17.2937 -17.2937 -16.6805 -16.6805 -16.6804 -16.6804 -6.4403 -6.4403 -6.1813 -6.1813 -6.1757 -6.1757 0.0684 0.0684 0.0914 0.0914 0.0948 0.0948 0.7315 0.7315 0.7606 0.7606 0.9956 0.9956 1.3289 1.3289 1.3470 1.3470 2.2241 2.2241 2.2343 2.2343 2.2621 2.2621 2.3626 2.3626 2.4710 2.4710 2.5027 2.5027 8.2758 8.2758 13.0801 13.0801 13.0802 13.0802 13.7955 13.7955 k = 0.0588 0.0588 0.0588 ( 2668 PWs) bands (ev): -22.7769 -22.7769 -17.2908 -17.2908 -16.6818 -16.6818 -16.6817 -16.6817 -6.4398 -6.4398 -6.1815 -6.1815 -6.1742 -6.1742 0.0485 0.0485 0.0730 0.0730 0.0765 0.0765 0.7258 0.7258 0.7618 0.7618 0.9872 0.9872 1.3434 1.3434 1.3657 1.3657 2.2237 2.2237 2.2363 2.2363 2.2648 2.2648 2.3442 2.3442 2.4809 2.4809 2.5134 2.5134 8.3230 8.3230 13.1020 13.1020 13.1022 13.1022 13.8152 13.8152 k = 0.0662 0.0662 0.0662 ( 2671 PWs) bands (ev): -22.7763 -22.7763 -17.2874 -17.2874 -16.6832 -16.6832 -16.6831 -16.6831 -6.4392 -6.4392 -6.1817 -6.1817 -6.1726 -6.1726 0.0269 0.0269 0.0531 0.0531 0.0561 0.0561 0.7189 0.7189 0.7617 0.7617 0.9774 0.9774 1.3599 1.3599 1.3862 1.3862 2.2233 2.2233 2.2382 2.2382 2.2681 2.2681 2.3235 2.3235 2.4930 2.4930 2.5255 2.5255 8.3758 8.3758 13.1266 13.1266 13.1268 13.1268 13.8372 13.8372 k = 0.0735 0.0735 0.0735 ( 2671 PWs) bands (ev): -22.7757 -22.7757 -17.2837 -17.2837 -16.6848 -16.6848 -16.6846 -16.6846 -6.4386 -6.4386 -6.1820 -6.1820 -6.1708 -6.1708 0.0037 0.0037 0.0317 0.0317 0.0338 0.0338 0.7108 0.7108 0.7603 0.7603 0.9663 0.9663 1.3782 1.3782 1.4086 1.4086 2.2229 2.2229 2.2399 2.2399 2.2722 2.2722 2.3013 2.3013 2.5072 2.5072 2.5390 2.5390 8.4337 8.4337 13.1538 13.1538 13.1540 13.1540 13.8614 13.8614 k = 0.0809 0.0809 0.0809 ( 2671 PWs) bands (ev): -22.7750 -22.7750 -17.2795 -17.2795 -16.6865 -16.6865 -16.6863 -16.6863 -6.4380 -6.4380 -6.1824 -6.1824 -6.1689 -6.1689 -0.0209 -0.0209 0.0092 0.0092 0.0100 0.0100 0.7017 0.7017 0.7572 0.7572 0.9539 0.9539 1.3984 1.3984 1.4326 1.4326 2.2226 2.2226 2.2412 2.2412 2.2769 2.2769 2.2784 2.2784 2.5231 2.5231 2.5540 2.5540 8.4966 8.4966 13.1835 13.1835 13.1837 13.1837 13.8878 13.8878 k = 0.0882 0.0882 0.0882 ( 2674 PWs) bands (ev): -22.7743 -22.7743 -17.2750 -17.2750 -16.6884 -16.6884 -16.6882 -16.6882 -6.4375 -6.4375 -6.1828 -6.1828 -6.1670 -6.1670 -0.0470 -0.0470 -0.0153 -0.0153 -0.0143 -0.0143 0.6914 0.6914 0.7524 0.7524 0.9402 0.9402 1.4202 1.4202 1.4581 1.4581 2.2224 2.2224 2.2401 2.2401 2.2572 2.2572 2.2824 2.2824 2.5407 2.5407 2.5703 2.5703 8.5642 8.5642 13.2156 13.2156 13.2159 13.2159 13.9163 13.9163 k = 0.0956 0.0956 0.0956 ( 2677 PWs) bands (ev): -22.7735 -22.7735 -17.2701 -17.2701 -16.6904 -16.6904 -16.6902 -16.6902 -6.4370 -6.4370 -6.1833 -6.1833 -6.1650 -6.1650 -0.0745 -0.0745 -0.0417 -0.0417 -0.0386 -0.0386 0.6800 0.6800 0.7456 0.7456 0.9252 0.9252 1.4437 1.4437 1.4849 1.4849 2.2222 2.2222 2.2253 2.2253 2.2495 2.2495 2.2886 2.2886 2.5598 2.5598 2.5880 2.5880 8.6362 8.6362 13.2499 13.2499 13.2503 13.2503 13.9466 13.9466 k = 0.1029 0.1029 0.1029 ( 2677 PWs) bands (ev): -22.7726 -22.7726 -17.2648 -17.2648 -16.6926 -16.6926 -16.6923 -16.6923 -6.4366 -6.4366 -6.1839 -6.1839 -6.1629 -6.1629 -0.1035 -0.1035 -0.0689 -0.0689 -0.0637 -0.0637 0.6676 0.6676 0.7369 0.7369 0.9090 0.9090 1.4685 1.4685 1.5128 1.5128 2.2027 2.2027 2.2222 2.2222 2.2501 2.2501 2.2953 2.2953 2.5804 2.5804 2.6071 2.6071 8.7123 8.7123 13.2865 13.2865 13.2869 13.2869 13.9788 13.9788 k = 0.1103 0.1103 0.1103 ( 2683 PWs) bands (ev): -22.7717 -22.7717 -17.2592 -17.2592 -16.6949 -16.6949 -16.6946 -16.6946 -6.4362 -6.4362 -6.1846 -6.1846 -6.1608 -6.1608 -0.1340 -0.1340 -0.0966 -0.0966 -0.0893 -0.0893 0.6543 0.6543 0.7261 0.7261 0.8915 0.8915 1.4945 1.4945 1.5417 1.5417 2.1798 2.1798 2.2224 2.2224 2.2518 2.2518 2.3027 2.3027 2.6025 2.6025 2.6276 2.6276 8.7922 8.7922 13.3250 13.3250 13.3255 13.3255 14.0127 14.0127 k = 0.1176 0.1176 0.1176 ( 2677 PWs) bands (ev): -22.7708 -22.7708 -17.2532 -17.2532 -16.6973 -16.6973 -16.6969 -16.6969 -6.4359 -6.4359 -6.1854 -6.1854 -6.1587 -6.1587 -0.1662 -0.1662 -0.1245 -0.1245 -0.1153 -0.1153 0.6400 0.6400 0.7133 0.7133 0.8728 0.8728 1.5218 1.5218 1.5716 1.5716 2.1577 2.1577 2.2227 2.2227 2.2539 2.2539 2.3107 2.3107 2.6259 2.6259 2.6495 2.6495 8.8756 8.8756 13.3654 13.3654 13.3660 13.3660 14.0480 14.0480 k = 0.1250 0.1250 0.1250 ( 2677 PWs) bands (ev): -22.7698 -22.7698 -17.2468 -17.2468 -16.6998 -16.6998 -16.6994 -16.6994 -6.4358 -6.4358 -6.1863 -6.1863 -6.1567 -6.1567 -0.2000 -0.2000 -0.1524 -0.1524 -0.1416 -0.1416 0.6249 0.6249 0.6986 0.6986 0.8528 0.8528 1.5499 1.5499 1.6021 1.6021 2.1370 2.1370 2.2232 2.2232 2.2563 2.2563 2.3191 2.3191 2.6507 2.6507 2.6727 2.6727 8.9623 8.9623 13.4075 13.4075 13.4082 13.4082 14.0848 14.0848 k = 0.1324 0.1324 0.1324 ( 2677 PWs) bands (ev): -22.7688 -22.7688 -17.2401 -17.2401 -16.7025 -16.7025 -16.7020 -16.7020 -6.4357 -6.4357 -6.1873 -6.1873 -6.1548 -6.1548 -0.2354 -0.2354 -0.1802 -0.1802 -0.1682 -0.1682 0.6089 0.6089 0.6818 0.6818 0.8316 0.8316 1.5788 1.5788 1.6332 1.6332 2.1180 2.1180 2.2240 2.2240 2.2589 2.2589 2.3281 2.3281 2.6768 2.6768 2.6973 2.6973 9.0521 9.0521 13.4512 13.4512 13.4520 13.4520 14.1229 14.1229 k = 0.1397 0.1397 0.1397 ( 2677 PWs) bands (ev): -22.7678 -22.7678 -17.2330 -17.2330 -16.7053 -16.7053 -16.7047 -16.7047 -6.4359 -6.4359 -6.1885 -6.1885 -6.1529 -6.1529 -0.2722 -0.2722 -0.2079 -0.2079 -0.1949 -0.1949 0.5922 0.5922 0.6632 0.6632 0.8092 0.8092 1.6084 1.6084 1.6648 1.6648 2.1009 2.1009 2.2250 2.2250 2.2618 2.2618 2.3375 2.3375 2.7041 2.7041 2.7232 2.7232 9.1445 9.1445 13.4962 13.4962 13.4971 13.4971 14.1621 14.1621 k = 0.1471 0.1471 0.1471 ( 2683 PWs) bands (ev): -22.7667 -22.7667 -17.2255 -17.2255 -16.7081 -16.7081 -16.7076 -16.7076 -6.4362 -6.4362 -6.1898 -6.1898 -6.1513 -6.1513 -0.3104 -0.3104 -0.2354 -0.2354 -0.2217 -0.2217 0.5749 0.5749 0.6428 0.6428 0.7858 0.7858 1.6385 1.6385 1.6968 1.6968 2.0860 2.0860 2.2262 2.2262 2.2649 2.2649 2.3474 2.3474 2.7326 2.7326 2.7503 2.7503 9.2395 9.2395 13.5422 13.5422 13.5433 13.5433 14.2023 14.2023 k = 0.1544 0.1544 0.1544 ( 2677 PWs) bands (ev): -22.7656 -22.7656 -17.2178 -17.2178 -16.7111 -16.7111 -16.7104 -16.7104 -6.4366 -6.4366 -6.1913 -6.1913 -6.1497 -6.1497 -0.3499 -0.3499 -0.2627 -0.2627 -0.2485 -0.2485 0.5570 0.5570 0.6208 0.6208 0.7616 0.7616 1.6690 1.6690 1.7292 1.7292 2.0734 2.0734 2.2277 2.2277 2.2684 2.2684 2.3577 2.3577 2.7624 2.7624 2.7787 2.7787 9.3367 9.3367 13.5892 13.5892 13.5904 13.5904 14.2433 14.2433 k = 0.1618 0.1618 0.1618 ( 2683 PWs) bands (ev): -22.7645 -22.7645 -17.2097 -17.2097 -16.7141 -16.7141 -16.7134 -16.7134 -6.4373 -6.4373 -6.1929 -6.1929 -6.1485 -6.1485 -0.3904 -0.3904 -0.2899 -0.2899 -0.2754 -0.2754 0.5385 0.5385 0.5972 0.5972 0.7365 0.7365 1.6997 1.6997 1.7617 1.7617 2.0632 2.0632 2.2295 2.2295 2.2720 2.2720 2.3683 2.3683 2.7933 2.7933 2.8084 2.8084 9.4359 9.4359 13.6367 13.6367 13.6381 13.6381 14.2851 14.2851 k = 0.1691 0.1691 0.1691 ( 2683 PWs) bands (ev): -22.7633 -22.7633 -17.2013 -17.2013 -16.7172 -16.7172 -16.7165 -16.7165 -6.4382 -6.4382 -6.1947 -6.1947 -6.1474 -6.1474 -0.4320 -0.4320 -0.3168 -0.3168 -0.3021 -0.3021 0.5196 0.5196 0.5721 0.5721 0.7110 0.7110 1.7305 1.7305 1.7944 1.7944 2.0554 2.0554 2.2316 2.2316 2.2760 2.2760 2.3793 2.3793 2.8253 2.8253 2.8393 2.8393 9.5369 9.5369 13.6845 13.6845 13.6862 13.6862 14.3275 14.3275 k = 0.1765 0.1765 0.1765 ( 2683 PWs) bands (ev): -22.7622 -22.7622 -17.1926 -17.1926 -16.7204 -16.7204 -16.7196 -16.7196 -6.4392 -6.4392 -6.1967 -6.1967 -6.1466 -6.1466 -0.4744 -0.4744 -0.3434 -0.3434 -0.3287 -0.3287 0.5004 0.5004 0.5457 0.5457 0.6850 0.6850 1.7613 1.7613 1.8271 1.8271 2.0501 2.0501 2.2339 2.2339 2.2803 2.2803 2.3906 2.3906 2.8584 2.8584 2.8714 2.8714 9.6395 9.6395 13.7321 13.7321 13.7341 13.7341 14.3703 14.3703 k = 0.1838 0.1838 0.1838 ( 2683 PWs) bands (ev): -22.7610 -22.7610 -17.1836 -17.1836 -16.7236 -16.7236 -16.7228 -16.7228 -6.4405 -6.4405 -6.1988 -6.1988 -6.1462 -6.1462 -0.5177 -0.5177 -0.3697 -0.3697 -0.3550 -0.3550 0.4808 0.4808 0.5181 0.5181 0.6589 0.6589 1.7919 1.7919 1.8599 1.8599 2.0473 2.0473 2.2365 2.2365 2.2848 2.2848 2.4023 2.4023 2.8926 2.8926 2.9046 2.9046 9.7433 9.7433 13.7792 13.7792 13.7816 13.7816 14.4136 14.4136 k = 0.1912 0.1912 0.1912 ( 2683 PWs) bands (ev): -22.7598 -22.7598 -17.1743 -17.1743 -16.7269 -16.7269 -16.7260 -16.7260 -6.4421 -6.4421 -6.2011 -6.2011 -6.1461 -6.1461 -0.5618 -0.5618 -0.3957 -0.3957 -0.3812 -0.3812 0.4611 0.4611 0.4895 0.4895 0.6328 0.6328 1.8221 1.8221 1.8927 1.8927 2.0471 2.0471 2.2395 2.2395 2.2897 2.2897 2.4142 2.4142 2.9278 2.9278 2.9389 2.9389 9.8483 9.8483 13.8253 13.8253 13.8280 13.8280 14.4570 14.4570 k = 0.1985 0.1985 0.1985 ( 2683 PWs) bands (ev): -22.7586 -22.7586 -17.1647 -17.1647 -16.7303 -16.7303 -16.7293 -16.7293 -6.4438 -6.4438 -6.2036 -6.2036 -6.1463 -6.1463 -0.6066 -0.6066 -0.4213 -0.4213 -0.4070 -0.4070 0.4411 0.4411 0.4603 0.4603 0.6067 0.6067 1.8516 1.8516 1.9253 1.9253 2.0495 2.0495 2.2428 2.2428 2.2948 2.2948 2.4264 2.4264 2.9639 2.9639 2.9743 2.9743 9.9542 9.9542 13.8697 13.8697 13.8729 13.8729 14.5006 14.5006 k = 0.2059 0.2059 0.2059 ( 2683 PWs) bands (ev): -22.7575 -22.7575 -17.1549 -17.1549 -16.7336 -16.7336 -16.7326 -16.7326 -6.4458 -6.4458 -6.2063 -6.2063 -6.1470 -6.1470 -0.6519 -0.6519 -0.4466 -0.4466 -0.4326 -0.4326 0.4210 0.4210 0.4305 0.4305 0.5809 0.5809 1.8803 1.8803 1.9577 1.9577 2.0545 2.0545 2.2464 2.2464 2.3002 2.3002 2.4388 2.4388 3.0010 3.0010 3.0106 3.0106 10.0607 10.0607 13.9117 13.9117 13.9155 13.9155 14.5442 14.5442 k = 0.2132 0.2132 0.2132 ( 2695 PWs) bands (ev): -22.7563 -22.7563 -17.1449 -17.1449 -16.7371 -16.7371 -16.7360 -16.7360 -6.4481 -6.4481 -6.2092 -6.2092 -6.1481 -6.1481 -0.6978 -0.6978 -0.4717 -0.4717 -0.4580 -0.4580 0.4004 0.4004 0.4008 0.4008 0.5553 0.5553 1.9076 1.9076 1.9899 1.9899 2.0624 2.0624 2.2502 2.2502 2.3059 2.3059 2.4514 2.4514 3.0389 3.0389 3.0479 3.0479 10.1677 10.1677 13.9504 13.9504 13.9550 13.9550 14.5878 14.5878 k = 0.2206 0.2206 0.2206 ( 2692 PWs) bands (ev): -22.7551 -22.7551 -17.1346 -17.1346 -16.7405 -16.7405 -16.7394 -16.7394 -6.4505 -6.4505 -6.2123 -6.2123 -6.1496 -6.1496 -0.7442 -0.7442 -0.4962 -0.4962 -0.4829 -0.4829 0.3705 0.3705 0.3808 0.3808 0.5302 0.5302 1.9334 1.9334 2.0218 2.0218 2.0732 2.0732 2.2545 2.2545 2.3118 2.3118 2.4643 2.4643 3.0776 3.0776 3.0861 3.0861 10.2750 10.2750 13.9849 13.9849 13.9905 13.9905 14.6313 14.6313 k = 0.2279 0.2279 0.2279 ( 2692 PWs) bands (ev): -22.7539 -22.7539 -17.1242 -17.1242 -16.7440 -16.7440 -16.7428 -16.7428 -6.4533 -6.4533 -6.2155 -6.2155 -6.1516 -6.1516 -0.7909 -0.7909 -0.5204 -0.5204 -0.5074 -0.5074 0.3408 0.3408 0.3608 0.3608 0.5055 0.5055 1.9573 1.9573 2.0532 2.0532 2.0871 2.0871 2.2592 2.2592 2.3181 2.3181 2.4772 2.4772 3.1171 3.1171 3.1251 3.1251 10.3823 10.3823 14.0141 14.0141 14.0208 14.0208 14.6746 14.6746 k = 0.2353 0.2353 0.2353 ( 2692 PWs) bands (ev): -22.7528 -22.7528 -17.1135 -17.1135 -16.7474 -16.7474 -16.7462 -16.7462 -6.4562 -6.4562 -6.2189 -6.2189 -6.1540 -6.1540 -0.8379 -0.8379 -0.5441 -0.5441 -0.5316 -0.5316 0.3114 0.3114 0.3409 0.3409 0.4812 0.4812 1.9791 1.9791 2.0842 2.0842 2.1040 2.1040 2.2644 2.2644 2.3247 2.3247 2.4903 2.4903 3.1573 3.1573 3.1649 3.1649 10.4894 10.4894 14.0368 14.0368 14.0449 14.0449 14.7175 14.7175 k = 0.2426 0.2426 0.2426 ( 2692 PWs) bands (ev): -22.7516 -22.7516 -17.1027 -17.1027 -16.7509 -16.7509 -16.7496 -16.7496 -6.4594 -6.4594 -6.2225 -6.2225 -6.1569 -6.1569 -0.8852 -0.8852 -0.5673 -0.5673 -0.5553 -0.5553 0.2828 0.2828 0.3212 0.3212 0.4574 0.4574 1.9989 1.9989 2.1145 2.1145 2.1237 2.1237 2.2702 2.2702 2.3315 2.3315 2.5035 2.5035 3.1981 3.1981 3.2054 3.2054 10.5962 10.5962 14.0519 14.0519 14.0616 14.0616 14.7601 14.7601 k = 0.2500 0.2500 0.2500 ( 2671 PWs) bands (ev): -22.7505 -22.7505 -17.0917 -17.0917 -16.7543 -16.7543 -16.7529 -16.7529 -6.4628 -6.4628 -6.2261 -6.2261 -6.1602 -6.1602 -0.9325 -0.9325 -0.5900 -0.5900 -0.5784 -0.5784 0.2552 0.2552 0.3020 0.3020 0.4342 0.4342 2.0170 2.0170 2.1438 2.1438 2.1458 2.1458 2.2768 2.2768 2.3388 2.3388 2.5167 2.5167 3.2396 3.2396 3.2465 3.2465 10.7024 10.7024 14.0586 14.0586 14.0700 14.0700 14.8023 14.8023 k = 0.2574 0.2574 0.2574 ( 2677 PWs) bands (ev): -22.7493 -22.7493 -17.0807 -17.0807 -16.7578 -16.7578 -16.7563 -16.7563 -6.4665 -6.4665 -6.2300 -6.2300 -6.1641 -6.1641 -0.9800 -0.9800 -0.6124 -0.6124 -0.6013 -0.6013 0.2285 0.2285 0.2828 0.2828 0.4114 0.4114 2.0338 2.0338 2.1693 2.1693 2.1717 2.1717 2.2846 2.2846 2.3464 2.3464 2.5300 2.5300 3.2814 3.2814 3.2881 3.2881 10.8078 10.8078 14.0561 14.0561 14.0695 14.0695 14.8438 14.8438 k = 0.2647 0.2647 0.2647 ( 2677 PWs) bands (ev): -22.7482 -22.7482 -17.0695 -17.0695 -16.7612 -16.7612 -16.7597 -16.7597 -6.4703 -6.4703 -6.2341 -6.2341 -6.1683 -6.1683 -1.0273 -1.0273 -0.6342 -0.6342 -0.6236 -0.6236 0.2030 0.2030 0.2639 0.2639 0.3892 0.3892 2.0497 2.0497 2.1939 2.1939 2.1977 2.1977 2.2941 2.2941 2.3546 2.3546 2.5433 2.5433 3.3237 3.3237 3.3301 3.3301 10.9123 10.9123 14.0444 14.0444 14.0598 14.0598 14.8846 14.8846 k = 0.2721 0.2721 0.2721 ( 2680 PWs) bands (ev): -22.7472 -22.7472 -17.0583 -17.0583 -16.7646 -16.7646 -16.7630 -16.7630 -6.4744 -6.4744 -6.2383 -6.2383 -6.1731 -6.1731 -1.0746 -1.0746 -0.6555 -0.6555 -0.6454 -0.6454 0.1788 0.1788 0.2453 0.2453 0.3675 0.3675 2.0651 2.0651 2.2187 2.2187 2.2207 2.2207 2.3063 2.3063 2.3632 2.3632 2.5565 2.5565 3.3664 3.3664 3.3725 3.3725 11.0155 11.0155 14.0238 14.0238 14.0412 14.0412 14.9244 14.9244 k = 0.2794 0.2794 0.2794 ( 2668 PWs) bands (ev): -22.7461 -22.7461 -17.0470 -17.0470 -16.7679 -16.7679 -16.7663 -16.7663 -6.4786 -6.4786 -6.2425 -6.2425 -6.1782 -6.1782 -1.1215 -1.1215 -0.6762 -0.6762 -0.6666 -0.6666 0.1559 0.1559 0.2273 0.2273 0.3465 0.3465 2.0802 2.0802 2.2400 2.2400 2.2434 2.2434 2.3220 2.3220 2.3727 2.3727 2.5698 2.5698 3.4093 3.4093 3.4152 3.4152 11.1173 11.1173 13.9950 13.9950 14.0144 14.0144 14.9630 14.9630 k = 0.2868 0.2868 0.2868 ( 2665 PWs) bands (ev): -22.7451 -22.7451 -17.0357 -17.0357 -16.7712 -16.7712 -16.7695 -16.7695 -6.4831 -6.4831 -6.2469 -6.2469 -6.1838 -6.1838 -1.1682 -1.1682 -0.6964 -0.6964 -0.6873 -0.6873 0.1345 0.1345 0.2095 0.2095 0.3261 0.3261 2.0951 2.0951 2.2551 2.2551 2.2674 2.2674 2.3414 2.3414 2.3832 2.3832 2.5829 2.5829 3.4524 3.4524 3.4581 3.4581 11.2175 11.2175 13.9589 13.9589 13.9801 13.9801 15.0000 15.0000 k = 0.2941 0.2941 0.2941 ( 2668 PWs) bands (ev): -22.7441 -22.7441 -17.0244 -17.0244 -16.7745 -16.7745 -16.7727 -16.7727 -6.4877 -6.4877 -6.2514 -6.2514 -6.1898 -6.1898 -1.2143 -1.2143 -0.7160 -0.7160 -0.7075 -0.7075 0.1145 0.1145 0.1923 0.1923 0.3063 0.3063 2.1098 2.1098 2.2668 2.2668 2.2899 2.2899 2.3638 2.3638 2.3951 2.3951 2.5960 2.5960 3.4955 3.4955 3.5011 3.5011 11.3158 11.3158 13.9165 13.9165 13.9395 13.9395 15.0350 15.0350 k = 0.3015 0.3015 0.3015 ( 2662 PWs) bands (ev): -22.7431 -22.7431 -17.0132 -17.0132 -16.7777 -16.7777 -16.7759 -16.7759 -6.4924 -6.4924 -6.2560 -6.2560 -6.1961 -6.1961 -1.2600 -1.2600 -0.7351 -0.7351 -0.7271 -0.7271 0.0960 0.0960 0.1755 0.1755 0.2871 0.2871 2.1245 2.1245 2.2762 2.2762 2.3106 2.3106 2.3881 2.3881 2.4087 2.4087 2.6089 2.6089 3.5387 3.5387 3.5441 3.5441 11.4121 11.4121 13.8690 13.8690 13.8936 13.8936 15.0671 15.0671 k = 0.3088 0.3088 0.3088 ( 2668 PWs) bands (ev): -22.7422 -22.7422 -17.0020 -17.0020 -16.7808 -16.7808 -16.7790 -16.7790 -6.4973 -6.4973 -6.2607 -6.2607 -6.2027 -6.2027 -1.3049 -1.3049 -0.7536 -0.7536 -0.7461 -0.7461 0.0787 0.0787 0.1592 0.1592 0.2686 0.2686 2.1391 2.1391 2.2840 2.2840 2.3290 2.3290 2.4133 2.4133 2.4243 2.4243 2.6216 2.6216 3.5818 3.5818 3.5869 3.5869 11.5061 11.5061 13.8172 13.8172 13.8433 13.8433 15.0956 15.0956 k = 0.3162 0.3162 0.3162 ( 2674 PWs) bands (ev): -22.7413 -22.7413 -16.9909 -16.9909 -16.7839 -16.7839 -16.7820 -16.7820 -6.5023 -6.5023 -6.2654 -6.2654 -6.2096 -6.2096 -1.3491 -1.3491 -0.7715 -0.7715 -0.7644 -0.7644 0.0630 0.0630 0.1434 0.1434 0.2508 0.2508 2.1535 2.1535 2.2908 2.2908 2.3449 2.3449 2.4389 2.4389 2.4420 2.4420 2.6342 2.6342 3.6246 3.6246 3.6295 3.6295 11.5977 11.5977 13.7621 13.7621 13.7896 13.7896 15.1194 15.1194 k = 0.3235 0.3235 0.3235 ( 2674 PWs) bands (ev): -22.7404 -22.7404 -16.9799 -16.9799 -16.7869 -16.7869 -16.7850 -16.7850 -6.5074 -6.5074 -6.2701 -6.2701 -6.2168 -6.2168 -1.3925 -1.3925 -0.7887 -0.7887 -0.7822 -0.7822 0.0488 0.0488 0.1281 0.1281 0.2337 0.2337 2.1679 2.1679 2.2970 2.2970 2.3586 2.3586 2.4615 2.4615 2.4646 2.4646 2.6465 2.6465 3.6671 3.6671 3.6719 3.6719 11.6865 11.6865 13.7045 13.7045 13.7334 13.7334 15.1372 15.1372 k = 0.3309 0.3309 0.3309 ( 2674 PWs) bands (ev): -22.7396 -22.7396 -16.9691 -16.9691 -16.7898 -16.7898 -16.7878 -16.7878 -6.5126 -6.5126 -6.2749 -6.2749 -6.2241 -6.2241 -1.4349 -1.4349 -0.8054 -0.8054 -0.7994 -0.7994 0.0359 0.0359 0.1135 0.1135 0.2174 0.2174 2.1821 2.1821 2.3027 2.3027 2.3703 2.3703 2.4822 2.4822 2.4900 2.4900 2.6586 2.6586 3.7092 3.7092 3.7138 3.7138 11.7726 11.7726 13.6452 13.6452 13.6752 13.6752 15.1475 15.1475 k = 0.3382 0.3382 0.3382 ( 2674 PWs) bands (ev): -22.7387 -22.7387 -16.9585 -16.9585 -16.7927 -16.7927 -16.7906 -16.7906 -6.5178 -6.5178 -6.2796 -6.2796 -6.2316 -6.2316 -1.4762 -1.4762 -0.8214 -0.8214 -0.8159 -0.8159 0.0243 0.0243 0.0994 0.0994 0.2018 0.2018 2.1961 2.1961 2.3081 2.3081 2.3806 2.3806 2.5038 2.5038 2.5149 2.5149 2.6705 2.6705 3.7508 3.7508 3.7551 3.7551 11.8555 11.8555 13.5847 13.5847 13.6158 13.6158 15.1493 15.1493 k = 0.3456 0.3456 0.3456 ( 2662 PWs) bands (ev): -22.7380 -22.7380 -16.9480 -16.9480 -16.7954 -16.7954 -16.7933 -16.7933 -6.5230 -6.5230 -6.2843 -6.2843 -6.2392 -6.2392 -1.5163 -1.5163 -0.8367 -0.8367 -0.8317 -0.8317 0.0140 0.0140 0.0859 0.0859 0.1870 0.1870 2.2099 2.2099 2.3133 2.3133 2.3899 2.3899 2.5256 2.5256 2.5394 2.5394 2.6820 2.6820 3.7918 3.7918 3.7959 3.7959 11.9353 11.9353 13.5236 13.5236 13.5557 13.5557 15.1418 15.1418 k = 0.3529 0.3529 0.3529 ( 2662 PWs) bands (ev): -22.7372 -22.7372 -16.9378 -16.9378 -16.7981 -16.7981 -16.7959 -16.7959 -6.5283 -6.5283 -6.2889 -6.2889 -6.2469 -6.2469 -1.5552 -1.5552 -0.8515 -0.8515 -0.8469 -0.8469 0.0048 0.0048 0.0730 0.0730 0.1729 0.1729 2.2233 2.2233 2.3182 2.3182 2.3983 2.3983 2.5474 2.5474 2.5632 2.5632 2.6933 2.6933 3.8320 3.8320 3.8358 3.8358 12.0117 12.0117 13.4625 13.4625 13.4955 13.4955 15.1250 15.1250 k = 0.3603 0.3603 0.3603 ( 2662 PWs) bands (ev): -22.7365 -22.7365 -16.9279 -16.9279 -16.8006 -16.8006 -16.7984 -16.7984 -6.5336 -6.5336 -6.2935 -6.2935 -6.2545 -6.2545 -1.5927 -1.5927 -0.8656 -0.8656 -0.8614 -0.8614 -0.0034 -0.0034 0.0607 0.0607 0.1596 0.1596 2.2363 2.2363 2.3228 2.3228 2.4061 2.4061 2.5689 2.5689 2.5863 2.5863 2.7041 2.7041 3.8713 3.8713 3.8749 3.8749 12.0845 12.0845 13.4017 13.4017 13.4355 13.4355 15.0998 15.0998 k = 0.3676 0.3676 0.3676 ( 2668 PWs) bands (ev): -22.7359 -22.7359 -16.9183 -16.9183 -16.8031 -16.8031 -16.8008 -16.8008 -6.5388 -6.5388 -6.2980 -6.2980 -6.2622 -6.2622 -1.6289 -1.6289 -0.8790 -0.8790 -0.8752 -0.8752 -0.0106 -0.0106 0.0490 0.0490 0.1470 0.1470 2.2489 2.2489 2.3272 2.3272 2.4134 2.4134 2.5900 2.5900 2.6086 2.6086 2.7147 2.7147 3.9096 3.9096 3.9129 3.9129 12.1537 12.1537 13.3417 13.3417 13.3763 13.3763 15.0677 15.0677 k = 0.3750 0.3750 0.3750 ( 2668 PWs) bands (ev): -22.7352 -22.7352 -16.9090 -16.9090 -16.8054 -16.8054 -16.8032 -16.8032 -6.5439 -6.5439 -6.3024 -6.3024 -6.2697 -6.2697 -1.6635 -1.6635 -0.8918 -0.8918 -0.8884 -0.8884 -0.0169 -0.0169 0.0379 0.0379 0.1353 0.1353 2.2611 2.2611 2.3314 2.3314 2.4203 2.4203 2.6104 2.6104 2.6301 2.6301 2.7248 2.7248 3.9467 3.9467 3.9498 3.9498 12.2191 12.2191 13.2829 13.2829 13.3182 13.3182 15.0303 15.0303 k = 0.3824 0.3824 0.3824 ( 2662 PWs) bands (ev): -22.7346 -22.7346 -16.9000 -16.9000 -16.8077 -16.8077 -16.8053 -16.8053 -6.5489 -6.5489 -6.3066 -6.3066 -6.2771 -6.2771 -1.6966 -1.6966 -0.9038 -0.9038 -0.9008 -0.9008 -0.0224 -0.0224 0.0275 0.0275 0.1244 0.1244 2.2728 2.2728 2.3355 2.3355 2.4268 2.4268 2.6301 2.6301 2.6507 2.6507 2.7345 2.7345 3.9827 3.9827 3.9855 3.9855 12.2806 12.2806 13.2256 13.2256 13.2616 13.2616 14.9892 14.9892 k = 0.3897 0.3897 0.3897 ( 2656 PWs) bands (ev): -22.7341 -22.7341 -16.8915 -16.8915 -16.8098 -16.8098 -16.8074 -16.8074 -6.5539 -6.5539 -6.3107 -6.3107 -6.2843 -6.2843 -1.7279 -1.7279 -0.9151 -0.9151 -0.9124 -0.9124 -0.0272 -0.0272 0.0177 0.0177 0.1143 0.1143 2.2840 2.2840 2.3393 2.3393 2.4330 2.4330 2.6489 2.6489 2.6703 2.6703 2.7439 2.7439 4.0173 4.0173 4.0198 4.0198 12.3381 12.3381 13.1702 13.1702 13.2068 13.2068 14.9459 14.9459 k = 0.3971 0.3971 0.3971 ( 2650 PWs) bands (ev): -22.7335 -22.7335 -16.8833 -16.8833 -16.8117 -16.8117 -16.8094 -16.8094 -6.5586 -6.5586 -6.3146 -6.3146 -6.2912 -6.2912 -1.7576 -1.7576 -0.9257 -0.9257 -0.9234 -0.9234 -0.0313 -0.0313 0.0086 0.0086 0.1050 0.1050 2.2945 2.2945 2.3428 2.3428 2.4389 2.4389 2.6667 2.6667 2.6889 2.6889 2.7527 2.7527 4.0503 4.0503 4.0526 4.0526 12.3916 12.3916 13.1170 13.1170 13.1540 13.1540 14.9019 14.9019 k = 0.4044 0.4044 0.4044 ( 2650 PWs) bands (ev): -22.7331 -22.7331 -16.8756 -16.8756 -16.8136 -16.8136 -16.8112 -16.8112 -6.5632 -6.5632 -6.3184 -6.3184 -6.2979 -6.2979 -1.7855 -1.7855 -0.9356 -0.9356 -0.9336 -0.9336 -0.0349 -0.0349 0.0000 0.0000 0.0964 0.0964 2.3045 2.3045 2.3462 2.3462 2.4445 2.4445 2.6836 2.6836 2.7065 2.7065 2.7611 2.7611 4.0818 4.0818 4.0838 4.0838 12.4411 12.4411 13.0663 13.0663 13.1037 13.1037 14.8581 14.8581 k = 0.4118 0.4118 0.4118 ( 2656 PWs) bands (ev): -22.7326 -22.7326 -16.8684 -16.8684 -16.8153 -16.8153 -16.8129 -16.8129 -6.5676 -6.5676 -6.3220 -6.3220 -6.3042 -6.3042 -1.8116 -1.8116 -0.9449 -0.9449 -0.9432 -0.9432 -0.0380 -0.0380 -0.0079 -0.0079 0.0887 0.0887 2.3137 2.3137 2.3493 2.3493 2.4497 2.4497 2.6993 2.6993 2.7229 2.7229 2.7691 2.7691 4.1114 4.1114 4.1132 4.1132 12.4865 12.4865 13.0182 13.0182 13.0560 13.0560 14.8154 14.8154 k = 0.4191 0.4191 0.4191 ( 2662 PWs) bands (ev): -22.7322 -22.7322 -16.8616 -16.8616 -16.8170 -16.8170 -16.8145 -16.8145 -6.5718 -6.5718 -6.3253 -6.3253 -6.3102 -6.3102 -1.8358 -1.8358 -0.9535 -0.9535 -0.9520 -0.9520 -0.0407 -0.0407 -0.0152 -0.0152 0.0817 0.0817 2.3223 2.3223 2.3522 2.3522 2.4546 2.4546 2.7139 2.7139 2.7382 2.7382 2.7766 2.7766 4.1392 4.1392 4.1407 4.1407 12.5278 12.5278 12.9732 12.9732 13.0111 13.0111 14.7745 14.7745 k = 0.4265 0.4265 0.4265 ( 2665 PWs) bands (ev): -22.7318 -22.7318 -16.8554 -16.8554 -16.8184 -16.8184 -16.8160 -16.8160 -6.5757 -6.5757 -6.3284 -6.3284 -6.3158 -6.3158 -1.8580 -1.8580 -0.9613 -0.9613 -0.9601 -0.9601 -0.0430 -0.0430 -0.0218 -0.0218 0.0755 0.0755 2.3302 2.3302 2.3549 2.3549 2.4592 2.4592 2.7272 2.7272 2.7523 2.7523 2.7836 2.7836 4.1650 4.1650 4.1663 4.1663 12.5650 12.5650 12.9315 12.9315 12.9694 12.9694 14.7361 14.7361 k = 0.4338 0.4338 0.4338 ( 2665 PWs) bands (ev): -22.7315 -22.7315 -16.8497 -16.8497 -16.8198 -16.8198 -16.8173 -16.8173 -6.5793 -6.5793 -6.3313 -6.3313 -6.3210 -6.3210 -1.8782 -1.8782 -0.9684 -0.9684 -0.9674 -0.9674 -0.0451 -0.0451 -0.0279 -0.0279 0.0701 0.0701 2.3373 2.3373 2.3573 2.3573 2.4635 2.4635 2.7393 2.7393 2.7652 2.7652 2.7901 2.7901 4.1888 4.1888 4.1899 4.1899 12.5981 12.5981 12.8933 12.8933 12.9310 12.9310 14.7004 14.7004 k = 0.4412 0.4412 0.4412 ( 2671 PWs) bands (ev): -22.7312 -22.7312 -16.8445 -16.8445 -16.8209 -16.8209 -16.8185 -16.8185 -6.5827 -6.5827 -6.3339 -6.3339 -6.3257 -6.3257 -1.8965 -1.8965 -0.9747 -0.9747 -0.9740 -0.9740 -0.0469 -0.0469 -0.0333 -0.0333 0.0653 0.0653 2.3437 2.3437 2.3594 2.3594 2.4674 2.4674 2.7501 2.7501 2.7768 2.7768 2.7961 2.7961 4.2103 4.2103 4.2112 4.2112 12.6270 12.6270 12.8589 12.8589 12.8962 12.8962 14.6679 14.6679 k = 0.4485 0.4485 0.4485 ( 2671 PWs) bands (ev): -22.7309 -22.7309 -16.8399 -16.8399 -16.8220 -16.8220 -16.8196 -16.8196 -6.5856 -6.5856 -6.3362 -6.3362 -6.3299 -6.3299 -1.9126 -1.9126 -0.9804 -0.9804 -0.9798 -0.9798 -0.0484 -0.0484 -0.0380 -0.0380 0.0613 0.0613 2.3493 2.3493 2.3614 2.3614 2.4709 2.4709 2.7595 2.7595 2.7872 2.7872 2.8016 2.8016 4.2296 4.2296 4.2303 4.2303 12.6518 12.6518 12.8286 12.8286 12.8650 12.8650 14.6388 14.6388 k = 0.4559 0.4559 0.4559 ( 2674 PWs) bands (ev): -22.7307 -22.7307 -16.8360 -16.8360 -16.8228 -16.8228 -16.8205 -16.8205 -6.5883 -6.5883 -6.3382 -6.3382 -6.3336 -6.3336 -1.9267 -1.9267 -0.9852 -0.9852 -0.9848 -0.9848 -0.0498 -0.0498 -0.0421 -0.0421 0.0579 0.0579 2.3542 2.3542 2.3631 2.3631 2.4740 2.4740 2.7676 2.7676 2.7962 2.7962 2.8066 2.8066 4.2465 4.2465 4.2470 4.2470 12.6721 12.6721 12.8030 12.8030 12.8376 12.8376 14.6133 14.6133 k = 0.4632 0.4632 0.4632 ( 2650 PWs) bands (ev): -22.7305 -22.7305 -16.8326 -16.8326 -16.8235 -16.8235 -16.8213 -16.8213 -6.5905 -6.5905 -6.3399 -6.3399 -6.3367 -6.3367 -1.9386 -1.9386 -0.9892 -0.9892 -0.9889 -0.9889 -0.0508 -0.0508 -0.0454 -0.0454 0.0552 0.0552 2.3584 2.3584 2.3646 2.3646 2.4768 2.4768 2.7744 2.7744 2.8039 2.8039 2.8109 2.8109 4.2611 4.2611 4.2614 4.2614 12.6874 12.6874 12.7827 12.7827 12.8143 12.8143 14.5915 14.5915 k = 0.4706 0.4706 0.4706 ( 2638 PWs) bands (ev): -22.7303 -22.7303 -16.8300 -16.8300 -16.8239 -16.8239 -16.8219 -16.8219 -6.5924 -6.5924 -6.3413 -6.3413 -6.3393 -6.3393 -1.9484 -1.9484 -0.9925 -0.9925 -0.9923 -0.9923 -0.0517 -0.0517 -0.0482 -0.0482 0.0530 0.0530 2.3618 2.3618 2.3658 2.3658 2.4790 2.4790 2.7798 2.7798 2.8102 2.8102 2.8146 2.8146 4.2731 4.2731 4.2733 4.2733 12.6971 12.6971 12.7687 12.7687 12.7950 12.7950 14.5736 14.5736 k = 0.4779 0.4779 0.4779 ( 2626 PWs) bands (ev): -22.7302 -22.7302 -16.8283 -16.8283 -16.8239 -16.8239 -16.8224 -16.8224 -6.5938 -6.5938 -6.3424 -6.3424 -6.3413 -6.3413 -1.9561 -1.9561 -0.9951 -0.9951 -0.9950 -0.9950 -0.0524 -0.0524 -0.0504 -0.0504 0.0513 0.0513 2.3645 2.3645 2.3668 2.3668 2.4808 2.4808 2.7840 2.7840 2.8151 2.8151 2.8176 2.8176 4.2825 4.2825 4.2826 4.2826 12.7007 12.7007 12.7615 12.7615 12.7799 12.7799 14.5596 14.5596 k = 0.4853 0.4853 0.4853 ( 2608 PWs) bands (ev): -22.7301 -22.7301 -16.8274 -16.8274 -16.8236 -16.8236 -16.8227 -16.8227 -6.5948 -6.5948 -6.3432 -6.3432 -6.3427 -6.3427 -1.9615 -1.9615 -0.9969 -0.9969 -0.9968 -0.9968 -0.0527 -0.0527 -0.0519 -0.0519 0.0502 0.0502 2.3665 2.3665 2.3675 2.3675 2.4822 2.4822 2.7870 2.7870 2.8187 2.8187 2.8198 2.8198 4.2892 4.2892 4.2893 4.2893 12.6999 12.6999 12.7597 12.7597 12.7691 12.7691 14.5496 14.5496 k = 0.4926 0.4926 0.4926 ( 2608 PWs) bands (ev): -22.7300 -22.7300 -16.8270 -16.8270 -16.8232 -16.8232 -16.8229 -16.8229 -6.5955 -6.5955 -6.3437 -6.3437 -6.3436 -6.3436 -1.9648 -1.9648 -0.9980 -0.9980 -0.9980 -0.9980 -0.0530 -0.0530 -0.0528 -0.0528 0.0495 0.0495 2.3676 2.3676 2.3679 2.3679 2.4830 2.4830 2.7887 2.7887 2.8208 2.8208 2.8211 2.8211 4.2933 4.2933 4.2933 4.2933 12.6979 12.6979 12.7601 12.7601 12.7626 12.7626 14.5436 14.5436 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -22.7300 -22.7300 -16.8270 -16.8270 -16.8230 -16.8230 -16.8230 -16.8230 -6.5957 -6.5957 -6.3439 -6.3439 -6.3439 -6.3439 -1.9659 -1.9659 -0.9984 -0.9984 -0.9984 -0.9984 -0.0531 -0.0531 -0.0531 -0.0531 0.0493 0.0493 2.3680 2.3680 2.3680 2.3680 2.4832 2.4832 2.7893 2.7893 2.8215 2.8215 2.8215 2.8215 4.2946 4.2946 4.2946 4.2946 12.6970 12.6970 12.7604 12.7604 12.7604 12.7604 14.5416 14.5416 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -22.7300 -22.7300 -16.8270 -16.8270 -16.8230 -16.8230 -16.8230 -16.8230 -6.5957 -6.5957 -6.3439 -6.3439 -6.3439 -6.3439 -1.9659 -1.9659 -0.9984 -0.9984 -0.9984 -0.9984 -0.0531 -0.0531 -0.0531 -0.0531 0.0493 0.0493 2.3680 2.3680 2.3680 2.3680 2.4832 2.4832 2.7893 2.7893 2.8215 2.8215 2.8215 2.8215 4.2946 4.2946 4.2946 4.2946 12.6970 12.6970 12.7604 12.7604 12.7604 12.7604 14.5416 14.5416 k = 0.4909 0.5000 0.4909 ( 2608 PWs) bands (ev): -22.7300 -22.7300 -16.8270 -16.8270 -16.8232 -16.8232 -16.8229 -16.8229 -6.5955 -6.5955 -6.3437 -6.3437 -6.3436 -6.3436 -1.9648 -1.9648 -0.9982 -0.9982 -0.9978 -0.9978 -0.0531 -0.0531 -0.0528 -0.0528 0.0495 0.0495 2.3676 2.3676 2.3678 2.3678 2.4830 2.4830 2.7887 2.7887 2.8208 2.8208 2.8211 2.8211 4.2926 4.2926 4.2939 4.2939 12.6979 12.6979 12.7601 12.7601 12.7625 12.7625 14.5436 14.5436 k = 0.4818 0.5000 0.4818 ( 2608 PWs) bands (ev): -22.7301 -22.7301 -16.8273 -16.8273 -16.8236 -16.8236 -16.8227 -16.8227 -6.5948 -6.5948 -6.3432 -6.3432 -6.3427 -6.3427 -1.9614 -1.9614 -0.9976 -0.9976 -0.9960 -0.9960 -0.0530 -0.0530 -0.0516 -0.0516 0.0503 0.0503 2.3665 2.3665 2.3674 2.3674 2.4822 2.4822 2.7869 2.7869 2.8185 2.8185 2.8199 2.8199 4.2864 4.2864 4.2919 4.2919 12.7000 12.7000 12.7599 12.7599 12.7690 12.7690 14.5498 14.5498 k = 0.4727 0.5000 0.4727 ( 2620 PWs) bands (ev): -22.7302 -22.7302 -16.8281 -16.8281 -16.8242 -16.8242 -16.8224 -16.8224 -6.5938 -6.5938 -6.3424 -6.3424 -6.3412 -6.3412 -1.9559 -1.9559 -0.9967 -0.9967 -0.9931 -0.9931 -0.0528 -0.0528 -0.0498 -0.0498 0.0514 0.0514 2.3646 2.3646 2.3666 2.3666 2.4808 2.4808 2.7838 2.7838 2.8146 2.8146 2.8180 2.8180 4.2762 4.2762 4.2884 4.2884 12.7014 12.7014 12.7616 12.7616 12.7797 12.7797 14.5599 14.5599 k = 0.4636 0.5000 0.4636 ( 2648 PWs) bands (ev): -22.7303 -22.7303 -16.8295 -16.8295 -16.8246 -16.8246 -16.8217 -16.8217 -6.5923 -6.5923 -6.3413 -6.3413 -6.3392 -6.3392 -1.9482 -1.9482 -0.9954 -0.9954 -0.9892 -0.9892 -0.0527 -0.0527 -0.0473 -0.0473 0.0531 0.0531 2.3619 2.3619 2.3655 2.3655 2.4789 2.4789 2.7794 2.7794 2.8093 2.8093 2.8154 2.8154 4.2619 4.2619 4.2835 4.2835 12.6990 12.6990 12.7680 12.7680 12.7948 12.7948 14.5741 14.5741 k = 0.4545 0.5000 0.4545 ( 2656 PWs) bands (ev): -22.7305 -22.7305 -16.8317 -16.8317 -16.8250 -16.8250 -16.8208 -16.8208 -6.5904 -6.5904 -6.3399 -6.3399 -6.3365 -6.3365 -1.9383 -1.9383 -0.9936 -0.9936 -0.9840 -0.9840 -0.0524 -0.0524 -0.0439 -0.0439 0.0554 0.0554 2.3586 2.3586 2.3641 2.3641 2.4766 2.4766 2.7736 2.7736 2.8027 2.8027 2.8123 2.8123 4.2438 4.2438 4.2773 4.2773 12.6914 12.6914 12.7805 12.7805 12.8142 12.8142 14.5923 14.5923 k = 0.4455 0.5000 0.4455 ( 2660 PWs) bands (ev): -22.7307 -22.7307 -16.8345 -16.8345 -16.8253 -16.8253 -16.8196 -16.8196 -6.5881 -6.5881 -6.3382 -6.3382 -6.3333 -6.3333 -1.9263 -1.9263 -0.9914 -0.9914 -0.9776 -0.9776 -0.0521 -0.0521 -0.0399 -0.0399 0.0584 0.0584 2.3545 2.3545 2.3624 2.3624 2.4738 2.4738 2.7662 2.7662 2.7947 2.7947 2.8086 2.8086 4.2220 4.2220 4.2698 4.2698 12.6788 12.6788 12.7986 12.7986 12.8381 12.8381 14.6144 14.6144 k = 0.4364 0.5000 0.4364 ( 2664 PWs) bands (ev): -22.7309 -22.7309 -16.8379 -16.8379 -16.8256 -16.8256 -16.8181 -16.8181 -6.5855 -6.5855 -6.3361 -6.3361 -6.3295 -6.3295 -1.9122 -1.9122 -0.9887 -0.9887 -0.9700 -0.9700 -0.0517 -0.0517 -0.0352 -0.0352 0.0622 0.0622 2.3498 2.3498 2.3603 2.3603 2.4704 2.4704 2.7571 2.7571 2.7857 2.7857 2.8046 2.8046 4.1965 4.1965 4.2609 4.2609 12.6620 12.6620 12.8210 12.8210 12.8664 12.8664 14.6402 14.6402 k = 0.4273 0.5000 0.4273 ( 2670 PWs) bands (ev): -22.7312 -22.7312 -16.8418 -16.8418 -16.8260 -16.8260 -16.8164 -16.8164 -6.5824 -6.5824 -6.3338 -6.3338 -6.3252 -6.3252 -1.8962 -1.8962 -0.9855 -0.9855 -0.9613 -0.9613 -0.0514 -0.0514 -0.0298 -0.0298 0.0668 0.0668 2.3443 2.3443 2.3579 2.3579 2.4667 2.4667 2.7463 2.7463 2.7756 2.7756 2.8002 2.8002 4.1675 4.1675 4.2507 4.2507 12.6419 12.6419 12.8470 12.8470 12.8990 12.8990 14.6698 14.6698 k = 0.4182 0.5000 0.4182 ( 2662 PWs) bands (ev): -22.7315 -22.7315 -16.8462 -16.8462 -16.8264 -16.8264 -16.8144 -16.8144 -6.5790 -6.5790 -6.3312 -6.3312 -6.3204 -6.3204 -1.8782 -1.8782 -0.9816 -0.9816 -0.9513 -0.9513 -0.0509 -0.0509 -0.0238 -0.0238 0.0723 0.0723 2.3381 2.3381 2.3552 2.3552 2.4625 2.4625 2.7337 2.7337 2.7648 2.7648 2.7954 2.7954 4.1352 4.1352 4.2391 4.2391 12.6186 12.6186 12.8758 12.8758 12.9359 12.9359 14.7030 14.7030 k = 0.4091 0.5000 0.4091 ( 2658 PWs) bands (ev): -22.7318 -22.7318 -16.8510 -16.8510 -16.8268 -16.8268 -16.8122 -16.8122 -6.5753 -6.5753 -6.3283 -6.3283 -6.3151 -6.3151 -1.8585 -1.8585 -0.9771 -0.9771 -0.9402 -0.9402 -0.0505 -0.0505 -0.0173 -0.0173 0.0787 0.0787 2.3311 2.3311 2.3522 2.3522 2.4578 2.4578 2.7192 2.7192 2.7532 2.7532 2.7904 2.7904 4.0997 4.0997 4.2261 4.2261 12.5925 12.5925 12.9071 12.9071 12.9769 12.9769 14.7397 14.7397 k = 0.4000 0.5000 0.4000 ( 2662 PWs) bands (ev): -22.7322 -22.7322 -16.8564 -16.8564 -16.8272 -16.8272 -16.8098 -16.8098 -6.5714 -6.5714 -6.3251 -6.3251 -6.3095 -6.3095 -1.8371 -1.8371 -0.9720 -0.9720 -0.9279 -0.9279 -0.0501 -0.0501 -0.0103 -0.0103 0.0862 0.0862 2.3233 2.3233 2.3488 2.3488 2.4527 2.4527 2.7030 2.7030 2.7410 2.7410 2.7850 2.7850 4.0611 4.0611 4.2118 4.2118 12.5638 12.5638 12.9402 12.9402 13.0217 13.0217 14.7798 14.7798 k = 0.3909 0.5000 0.3909 ( 2662 PWs) bands (ev): -22.7326 -22.7326 -16.8622 -16.8622 -16.8276 -16.8276 -16.8071 -16.8071 -6.5671 -6.5671 -6.3217 -6.3217 -6.3034 -6.3034 -1.8141 -1.8141 -0.9661 -0.9661 -0.9146 -0.9146 -0.0495 -0.0495 -0.0027 -0.0027 0.0947 0.0947 2.3148 2.3148 2.3450 2.3450 2.4471 2.4471 2.6850 2.6850 2.7284 2.7284 2.7794 2.7794 4.0198 4.0198 4.1962 4.1962 12.5326 12.5326 12.9749 12.9749 13.0702 13.0702 14.8231 14.8231 k = 0.3818 0.5000 0.3818 ( 2654 PWs) bands (ev): -22.7330 -22.7330 -16.8684 -16.8684 -16.8281 -16.8281 -16.8043 -16.8043 -6.5627 -6.5627 -6.3180 -6.3180 -6.2970 -6.2970 -1.7898 -1.7898 -0.9593 -0.9593 -0.9000 -0.9000 -0.0488 -0.0488 0.0054 0.0054 0.1045 0.1045 2.3055 2.3055 2.3408 2.3408 2.4412 2.4412 2.6653 2.6653 2.7153 2.7153 2.7735 2.7735 3.9759 3.9759 4.1792 4.1792 12.4991 12.4991 13.0107 13.0107 13.1220 13.1220 14.8695 14.8695 k = 0.3727 0.5000 0.3727 ( 2654 PWs) bands (ev): -22.7335 -22.7335 -16.8750 -16.8750 -16.8285 -16.8285 -16.8013 -16.8013 -6.5580 -6.5580 -6.3141 -6.3141 -6.2902 -6.2902 -1.7641 -1.7641 -0.9516 -0.9516 -0.8844 -0.8844 -0.0479 -0.0479 0.0138 0.0138 0.1154 0.1154 2.2953 2.2953 2.3362 2.3362 2.4348 2.4348 2.6441 2.6441 2.7020 2.7020 2.7673 2.7673 3.9295 3.9295 4.1609 4.1609 12.4633 12.4633 13.0472 13.0472 13.1770 13.1770 14.9187 14.9187 k = 0.3636 0.5000 0.3636 ( 2658 PWs) bands (ev): -22.7340 -22.7340 -16.8819 -16.8819 -16.8290 -16.8290 -16.7981 -16.7981 -6.5531 -6.5531 -6.3100 -6.3100 -6.2833 -6.2833 -1.7375 -1.7375 -0.9429 -0.9429 -0.8677 -0.8677 -0.0469 -0.0469 0.0227 0.0227 0.1274 0.1274 2.2844 2.2844 2.3312 2.3312 2.4279 2.4279 2.6214 2.6214 2.6886 2.6886 2.7608 2.7608 3.8809 3.8809 4.1413 4.1413 12.4254 12.4254 13.0838 13.0838 13.2348 13.2348 14.9707 14.9707 k = 0.3545 0.5000 0.3545 ( 2654 PWs) bands (ev): -22.7345 -22.7345 -16.8892 -16.8892 -16.8295 -16.8295 -16.7947 -16.7947 -6.5481 -6.5481 -6.3057 -6.3057 -6.2761 -6.2761 -1.7099 -1.7099 -0.9329 -0.9329 -0.8498 -0.8498 -0.0455 -0.0455 0.0320 0.0320 0.1407 0.1407 2.2725 2.2725 2.3258 2.3258 2.4206 2.4206 2.5972 2.5972 2.6751 2.6751 2.7542 2.7542 3.8305 3.8305 4.1203 4.1203 12.3856 12.3856 13.1201 13.1201 13.2953 13.2953 15.0252 15.0252 k = 0.3455 0.5000 0.3455 ( 2658 PWs) bands (ev): -22.7351 -22.7351 -16.8968 -16.8968 -16.8299 -16.8299 -16.7912 -16.7912 -6.5429 -6.5429 -6.3012 -6.3012 -6.2687 -6.2687 -1.6817 -1.6817 -0.9216 -0.9216 -0.8308 -0.8308 -0.0437 -0.0437 0.0416 0.0416 0.1552 0.1552 2.2598 2.2598 2.3199 2.3199 2.4128 2.4128 2.5717 2.5717 2.6617 2.6617 2.7473 2.7473 3.7783 3.7783 4.0980 4.0980 12.3438 12.3438 13.1554 13.1554 13.3581 13.3581 15.0819 15.0819 k = 0.3364 0.5000 0.3364 ( 2658 PWs) bands (ev): -22.7357 -22.7357 -16.9047 -16.9047 -16.8303 -16.8303 -16.7875 -16.7875 -6.5377 -6.5377 -6.2966 -6.2966 -6.2613 -6.2613 -1.6531 -1.6531 -0.9088 -0.9088 -0.8107 -0.8107 -0.0416 -0.0416 0.0516 0.0516 0.1709 0.1709 2.2460 2.2460 2.3135 2.3135 2.4047 2.4047 2.5448 2.5448 2.6486 2.6486 2.7404 2.7404 3.7245 3.7245 4.0744 4.0744 12.3004 12.3004 13.1893 13.1893 13.4230 13.4230 15.1407 15.1407 k = 0.3273 0.5000 0.3273 ( 2658 PWs) bands (ev): -22.7363 -22.7363 -16.9128 -16.9128 -16.8307 -16.8307 -16.7837 -16.7837 -6.5323 -6.5323 -6.2918 -6.2918 -6.2538 -6.2538 -1.6243 -1.6243 -0.8943 -0.8943 -0.7896 -0.7896 -0.0388 -0.0388 0.0619 0.0619 0.1878 0.1878 2.2313 2.2313 2.3067 2.3067 2.3960 2.3960 2.5168 2.5168 2.6358 2.6358 2.7333 2.7333 3.6695 3.6695 4.0496 4.0496 12.2554 12.2554 13.2210 13.2210 13.4897 13.4897 15.2012 15.2012 k = 0.3182 0.5000 0.3182 ( 2658 PWs) bands (ev): -22.7369 -22.7369 -16.9212 -16.9212 -16.8311 -16.8311 -16.7798 -16.7798 -6.5269 -6.5269 -6.2869 -6.2869 -6.2462 -6.2462 -1.5956 -1.5956 -0.8780 -0.8780 -0.7674 -0.7674 -0.0355 -0.0355 0.0726 0.0726 0.2058 0.2058 2.2155 2.2155 2.2993 2.2993 2.3870 2.3870 2.4876 2.4876 2.6236 2.6236 2.7262 2.7262 3.6133 3.6133 4.0234 4.0234 12.2088 12.2088 13.2499 13.2499 13.5580 13.5580 15.2630 15.2630 k = 0.3091 0.5000 0.3091 ( 2660 PWs) bands (ev): -22.7376 -22.7376 -16.9298 -16.9298 -16.8315 -16.8315 -16.7758 -16.7758 -6.5214 -6.5214 -6.2818 -6.2818 -6.2387 -6.2387 -1.5673 -1.5673 -0.8597 -0.8597 -0.7442 -0.7442 -0.0315 -0.0315 0.0836 0.0836 0.2250 0.2250 2.1985 2.1985 2.2914 2.2914 2.3775 2.3775 2.4574 2.4574 2.6120 2.6120 2.7191 2.7191 3.5562 3.5562 3.9960 3.9960 12.1610 12.1610 13.2755 13.2755 13.6277 13.6277 15.3258 15.3258 k = 0.3000 0.5000 0.3000 ( 2668 PWs) bands (ev): -22.7383 -22.7383 -16.9385 -16.9385 -16.8318 -16.8318 -16.7717 -16.7717 -6.5160 -6.5160 -6.2767 -6.2767 -6.2314 -6.2314 -1.5397 -1.5397 -0.8393 -0.8393 -0.7200 -0.7200 -0.0269 -0.0269 0.0949 0.0949 0.2451 0.2451 2.1804 2.1804 2.2829 2.2829 2.3675 2.3675 2.4262 2.4262 2.6011 2.6011 2.7120 2.7120 3.4985 3.4985 3.9673 3.9673 12.1120 12.1120 13.2971 13.2971 13.6985 13.6985 15.3301 15.3301 k = 0.2909 0.5000 0.2909 ( 2668 PWs) bands (ev): -22.7390 -22.7390 -16.9474 -16.9474 -16.8320 -16.8320 -16.7674 -16.7674 -6.5105 -6.5105 -6.2715 -6.2715 -6.2241 -6.2241 -1.5130 -1.5130 -0.8165 -0.8165 -0.6946 -0.6946 -0.0214 -0.0214 0.1066 0.1066 0.2664 0.2664 2.1612 2.1612 2.2739 2.2739 2.3571 2.3571 2.3942 2.3942 2.5910 2.5910 2.7049 2.7049 3.4403 3.4403 3.9374 3.9374 12.0620 12.0620 13.3143 13.3143 13.7703 13.7703 15.2580 15.2580 k = 0.2818 0.5000 0.2818 ( 2672 PWs) bands (ev): -22.7397 -22.7397 -16.9564 -16.9564 -16.8322 -16.8322 -16.7632 -16.7632 -6.5050 -6.5050 -6.2662 -6.2662 -6.2171 -6.2171 -1.4873 -1.4873 -0.7914 -0.7914 -0.6683 -0.6683 -0.0150 -0.0150 0.1187 0.1187 0.2887 0.2887 2.1407 2.1407 2.2641 2.2641 2.3457 2.3457 2.3623 2.3623 2.5818 2.5818 2.6980 2.6980 3.3819 3.3819 3.9062 3.9062 12.0110 12.0110 13.3265 13.3265 13.8427 13.8427 15.1869 15.1869 k = 0.2727 0.5000 0.2727 ( 2672 PWs) bands (ev): -22.7404 -22.7404 -16.9654 -16.9654 -16.8324 -16.8324 -16.7588 -16.7588 -6.4996 -6.4996 -6.2608 -6.2608 -6.2103 -6.2103 -1.4630 -1.4630 -0.7637 -0.7637 -0.6410 -0.6410 -0.0078 -0.0078 0.1310 0.1310 0.3120 0.3120 2.1191 2.1191 2.2532 2.2532 2.3256 2.3256 2.3384 2.3384 2.5734 2.5734 2.6912 2.6912 3.3234 3.3234 3.8739 3.8739 11.9594 11.9594 13.3336 13.3336 13.9155 13.9155 15.1169 15.1169 k = 0.2636 0.5000 0.2636 ( 2672 PWs) bands (ev): -22.7412 -22.7412 -16.9746 -16.9746 -16.8325 -16.8325 -16.7544 -16.7544 -6.4943 -6.4943 -6.2555 -6.2555 -6.2037 -6.2037 -1.4402 -1.4402 -0.7336 -0.7336 -0.6127 -0.6127 0.0004 0.0004 0.1437 0.1437 0.3362 0.3362 2.0963 2.0963 2.2405 2.2405 2.2945 2.2945 2.3258 2.3258 2.5660 2.5660 2.6846 2.6846 3.2651 3.2651 3.8404 3.8404 11.9072 11.9072 13.3352 13.3352 13.9885 13.9885 15.0481 15.0481 k = 0.2545 0.5000 0.2545 ( 2664 PWs) bands (ev): -22.7419 -22.7419 -16.9837 -16.9837 -16.8326 -16.8326 -16.7500 -16.7500 -6.4890 -6.4890 -6.2501 -6.2501 -6.1974 -6.1974 -1.4189 -1.4189 -0.7010 -0.7010 -0.5835 -0.5835 0.0096 0.0096 0.1567 0.1567 0.3614 0.3614 2.0724 2.0724 2.2237 2.2237 2.2654 2.2654 2.3140 2.3140 2.5595 2.5595 2.6782 2.6782 3.2071 3.2071 3.8057 3.8057 11.8546 11.8546 13.3314 13.3314 14.0616 14.0616 14.9807 14.9807 k = 0.2455 0.5000 0.2455 ( 2664 PWs) bands (ev): -22.7427 -22.7427 -16.9928 -16.9928 -16.8326 -16.8326 -16.7456 -16.7456 -6.4839 -6.4839 -6.2448 -6.2448 -6.1914 -6.1914 -1.3992 -1.3992 -0.6660 -0.6660 -0.5533 -0.5533 0.0198 0.0198 0.1699 0.1699 0.3873 0.3873 2.0474 2.0474 2.1986 2.1986 2.2433 2.2433 2.3020 2.3020 2.5539 2.5539 2.6721 2.6721 3.1496 3.1496 3.7699 3.7699 11.8018 11.8018 13.3222 13.3222 14.1344 14.1344 14.9147 14.9147 k = 0.2364 0.5000 0.2364 ( 2676 PWs) bands (ev): -22.7435 -22.7435 -17.0019 -17.0019 -16.8326 -16.8326 -16.7412 -16.7412 -6.4788 -6.4788 -6.2395 -6.2395 -6.1858 -6.1858 -1.3811 -1.3811 -0.6289 -0.6289 -0.5223 -0.5223 0.0309 0.0309 0.1833 0.1833 0.4138 0.4138 2.0213 2.0213 2.1661 2.1661 2.2276 2.2276 2.2898 2.2898 2.5492 2.5492 2.6663 2.6663 3.0928 3.0928 3.7329 3.7329 11.7490 11.7490 13.3079 13.3079 14.2068 14.2068 14.8501 14.8501 k = 0.2273 0.5000 0.2273 ( 2676 PWs) bands (ev): -22.7443 -22.7443 -17.0110 -17.0110 -16.8326 -16.8326 -16.7368 -16.7368 -6.4739 -6.4739 -6.2342 -6.2342 -6.1805 -6.1805 -1.3646 -1.3646 -0.5898 -0.5898 -0.4903 -0.4903 0.0431 0.0431 0.1970 0.1970 0.4411 0.4411 1.9943 1.9943 2.1300 2.1300 2.2148 2.2148 2.2774 2.2774 2.5453 2.5453 2.6607 2.6607 3.0370 3.0370 3.6949 3.6949 11.6963 11.6963 13.2888 13.2888 14.2786 14.2786 14.7872 14.7872 k = 0.2182 0.5000 0.2182 ( 2672 PWs) bands (ev): -22.7450 -22.7450 -17.0199 -17.0199 -16.8324 -16.8324 -16.7324 -16.7324 -6.4692 -6.4692 -6.2290 -6.2290 -6.1755 -6.1755 -1.3496 -1.3496 -0.5488 -0.5488 -0.4574 -0.4574 0.0563 0.0563 0.2110 0.2110 0.4689 0.4689 1.9665 1.9665 2.0920 2.0920 2.2033 2.2033 2.2647 2.2647 2.5423 2.5423 2.6555 2.6555 2.9824 2.9824 3.6558 3.6558 11.6438 11.6438 13.2655 13.2655 14.3496 14.3496 14.7260 14.7260 k = 0.2091 0.5000 0.2091 ( 2672 PWs) bands (ev): -22.7458 -22.7458 -17.0287 -17.0287 -16.8323 -16.8323 -16.7281 -16.7281 -6.4646 -6.4646 -6.2239 -6.2239 -6.1710 -6.1710 -1.3360 -1.3360 -0.5063 -0.5063 -0.4237 -0.4237 0.0705 0.0705 0.2251 0.2251 0.4970 0.4970 1.9378 1.9378 2.0530 2.0530 2.1925 2.1925 2.2517 2.2517 2.5400 2.5400 2.6506 2.6506 2.9290 2.9290 3.6158 3.6158 11.5919 11.5919 13.2383 13.2383 14.4195 14.4195 14.6666 14.6666 k = 0.2000 0.5000 0.2000 ( 2676 PWs) bands (ev): -22.7466 -22.7466 -17.0373 -17.0373 -16.8321 -16.8321 -16.7238 -16.7238 -6.4601 -6.4601 -6.2189 -6.2189 -6.1668 -6.1668 -1.3237 -1.3237 -0.4626 -0.4626 -0.3893 -0.3893 0.0856 0.0856 0.2393 0.2393 0.5255 0.5255 1.9083 1.9083 2.0132 2.0132 2.1821 2.1821 2.2385 2.2385 2.5384 2.5384 2.6459 2.6459 2.8770 2.8770 3.5747 3.5747 11.5406 11.5406 13.2078 13.2078 14.4882 14.4882 14.6090 14.6090 k = 0.1909 0.5000 0.1909 ( 2686 PWs) bands (ev): -22.7474 -22.7474 -17.0458 -17.0458 -16.8318 -16.8318 -16.7196 -16.7196 -6.4559 -6.4559 -6.2140 -6.2140 -6.1630 -6.1630 -1.3125 -1.3125 -0.4180 -0.4180 -0.3541 -0.3541 0.1016 0.1016 0.2536 0.2536 0.5541 0.5541 1.8781 1.8781 1.9729 1.9729 2.1723 2.1723 2.2251 2.2251 2.5373 2.5373 2.6415 2.6415 2.8268 2.8268 3.5328 3.5328 11.4901 11.4901 13.1746 13.1746 14.5522 14.5522 14.5566 14.5566 k = 0.1818 0.5000 0.1818 ( 2682 PWs) bands (ev): -22.7481 -22.7481 -17.0540 -17.0540 -16.8315 -16.8315 -16.7155 -16.7155 -6.4518 -6.4518 -6.2092 -6.2092 -6.1596 -6.1596 -1.3025 -1.3025 -0.3728 -0.3728 -0.3180 -0.3180 0.1185 0.1185 0.2681 0.2681 0.5827 0.5827 1.8473 1.8473 1.9323 1.9323 2.1632 2.1632 2.2117 2.2117 2.5369 2.5369 2.6372 2.6372 2.7786 2.7786 3.4900 3.4900 11.4406 11.4406 13.1393 13.1393 14.4996 14.4996 14.6213 14.6213 k = 0.1727 0.5000 0.1727 ( 2674 PWs) bands (ev): -22.7489 -22.7489 -17.0620 -17.0620 -16.8312 -16.8312 -16.7115 -16.7115 -6.4480 -6.4480 -6.2046 -6.2046 -6.1564 -6.1564 -1.2933 -1.2933 -0.3272 -0.3272 -0.2811 -0.2811 0.1361 0.1361 0.2825 0.2825 0.6111 0.6111 1.8159 1.8159 1.8917 1.8917 2.1548 2.1548 2.1982 2.1982 2.5369 2.5369 2.6327 2.6327 2.7329 2.7329 3.4465 3.4465 11.3923 11.3923 13.1023 13.1023 14.4481 14.4481 14.6852 14.6852 k = 0.1636 0.5000 0.1636 ( 2672 PWs) bands (ev): -22.7496 -22.7496 -17.0698 -17.0698 -16.8308 -16.8308 -16.7076 -16.7076 -6.4443 -6.4443 -6.2002 -6.2002 -6.1536 -6.1536 -1.2851 -1.2851 -0.2818 -0.2818 -0.2433 -0.2433 0.1543 0.1543 0.2969 0.2969 0.6391 0.6391 1.7835 1.7835 1.8514 1.8514 2.1474 2.1474 2.1848 2.1848 2.5372 2.5372 2.6268 2.6268 2.6910 2.6910 3.4022 3.4022 11.3453 11.3453 13.0642 13.0642 14.3988 14.3988 14.7471 14.7471 k = 0.1545 0.5000 0.1545 ( 2680 PWs) bands (ev): -22.7503 -22.7503 -17.0773 -17.0773 -16.8305 -16.8305 -16.7038 -16.7038 -6.4409 -6.4409 -6.1959 -6.1959 -6.1511 -6.1511 -1.2778 -1.2778 -0.2370 -0.2370 -0.2047 -0.2047 0.1730 0.1730 0.3113 0.3113 0.6664 0.6664 1.7503 1.7503 1.8117 1.8117 2.1408 2.1408 2.1716 2.1716 2.5376 2.5376 2.6152 2.6152 2.6574 2.6574 3.3573 3.3573 11.2998 11.2998 13.0255 13.0255 14.3517 14.3517 14.8069 14.8069 k = 0.1455 0.5000 0.1455 ( 2684 PWs) bands (ev): -22.7510 -22.7510 -17.0845 -17.0845 -16.8301 -16.8301 -16.7002 -16.7002 -6.4377 -6.4377 -6.1919 -6.1919 -6.1489 -6.1489 -1.2712 -1.2712 -0.1931 -0.1931 -0.1651 -0.1651 0.1921 0.1921 0.3255 0.3255 0.6929 0.6929 1.7159 1.7159 1.7733 1.7733 2.1351 2.1351 2.1589 2.1589 2.5378 2.5378 2.5899 2.5899 2.6406 2.6406 3.3119 3.3119 11.2559 11.2559 12.9866 12.9866 14.3069 14.3069 14.8644 14.8644 k = 0.1364 0.5000 0.1364 ( 2680 PWs) bands (ev): -22.7516 -22.7516 -17.0913 -17.0913 -16.8296 -16.8296 -16.6967 -16.6967 -6.4347 -6.4347 -6.1881 -6.1881 -6.1469 -6.1469 -1.2652 -1.2652 -0.1504 -0.1504 -0.1245 -0.1245 0.2114 0.2114 0.3395 0.3395 0.7182 0.7182 1.6802 1.6802 1.7364 1.7364 2.1299 2.1299 2.1476 2.1476 2.5353 2.5353 2.5595 2.5595 2.6344 2.6344 3.2661 3.2661 11.2139 11.2139 12.9479 12.9479 14.2645 14.2645 14.9194 14.9194 k = 0.1273 0.5000 0.1273 ( 2676 PWs) bands (ev): -22.7523 -22.7523 -17.0978 -17.0978 -16.8292 -16.8292 -16.6934 -16.6934 -6.4319 -6.4319 -6.1845 -6.1845 -6.1452 -6.1452 -1.2598 -1.2598 -0.1091 -0.1091 -0.0833 -0.0833 0.2308 0.2308 0.3534 0.3534 0.7421 0.7421 1.6434 1.6434 1.7015 1.7015 2.1231 2.1231 2.1398 2.1398 2.5151 2.5151 2.5464 2.5464 2.6314 2.6314 3.2200 3.2200 11.1738 11.1738 12.9100 12.9100 14.2245 14.2245 14.9717 14.9717 k = 0.1182 0.5000 0.1182 ( 2676 PWs) bands (ev): -22.7529 -22.7529 -17.1040 -17.1040 -16.8288 -16.8288 -16.6903 -16.6903 -6.4294 -6.4294 -6.1812 -6.1812 -6.1436 -6.1436 -1.2549 -1.2549 -0.0689 -0.0689 -0.0420 -0.0420 0.2500 0.2500 0.3670 0.3670 0.7643 0.7643 1.6055 1.6055 1.6685 1.6685 2.1133 2.1133 2.1373 2.1373 2.4842 2.4842 2.5455 2.5455 2.6296 2.6296 3.1738 3.1738 11.1358 11.1358 12.8730 12.8730 14.1871 14.1871 15.0212 15.0212 k = 0.1091 0.5000 0.1091 ( 2676 PWs) bands (ev): -22.7535 -22.7535 -17.1097 -17.1097 -16.8284 -16.8284 -16.6873 -16.6873 -6.4270 -6.4270 -6.1781 -6.1781 -6.1422 -6.1422 -1.2506 -1.2506 -0.0296 -0.0296 -0.0013 -0.0013 0.2687 0.2687 0.3803 0.3803 0.7845 0.7845 1.5673 1.5673 1.6374 1.6374 2.1023 2.1023 2.1387 2.1387 2.4538 2.4538 2.5461 2.5461 2.6286 2.6286 3.1276 3.1276 11.1000 11.1000 12.8375 12.8375 14.1521 14.1521 15.0678 15.0678 k = 0.1000 0.5000 0.1000 ( 2672 PWs) bands (ev): -22.7540 -22.7540 -17.1151 -17.1151 -16.8280 -16.8280 -16.6845 -16.6845 -6.4249 -6.4249 -6.1754 -6.1754 -6.1410 -6.1410 -1.2467 -1.2467 0.0089 0.0089 0.0383 0.0383 0.2868 0.2868 0.3931 0.3931 0.8026 0.8026 1.5293 1.5293 1.6080 1.6080 2.0912 2.0912 2.1430 2.1430 2.4253 2.4253 2.5468 2.5468 2.6281 2.6281 3.0816 3.0816 11.0667 11.0667 12.8036 12.8036 14.1198 14.1198 15.1112 15.1112 k = 0.0909 0.5000 0.0909 ( 2688 PWs) bands (ev): -22.7545 -22.7545 -17.1201 -17.1201 -16.8276 -16.8276 -16.6820 -16.6820 -6.4231 -6.4231 -6.1729 -6.1729 -6.1399 -6.1399 -1.2433 -1.2433 0.0465 0.0465 0.0762 0.0762 0.3039 0.3039 0.4054 0.4054 0.8182 0.8182 1.4920 1.4920 1.5803 1.5803 2.0804 2.0804 2.1499 2.1499 2.3991 2.3991 2.5475 2.5475 2.6280 2.6280 3.0362 3.0362 11.0357 11.0357 12.7717 12.7717 14.0902 14.0902 15.1513 15.1513 k = 0.0818 0.5000 0.0818 ( 2684 PWs) bands (ev): -22.7549 -22.7549 -17.1246 -17.1246 -16.8272 -16.8272 -16.6797 -16.6797 -6.4214 -6.4214 -6.1707 -6.1707 -6.1389 -6.1389 -1.2402 -1.2402 0.0831 0.0831 0.1122 0.1122 0.3199 0.3199 0.4171 0.4171 0.8314 0.8314 1.4561 1.4561 1.5543 1.5543 2.0702 2.0702 2.1593 2.1593 2.3754 2.3754 2.5480 2.5480 2.6281 2.6281 2.9917 2.9917 11.0074 11.0074 12.7421 12.7421 14.0632 14.0632 15.1880 15.1880 k = 0.0727 0.5000 0.0727 ( 2686 PWs) bands (ev): -22.7554 -22.7554 -17.1287 -17.1287 -16.8269 -16.8269 -16.6776 -16.6776 -6.4199 -6.4199 -6.1687 -6.1687 -6.1380 -6.1380 -1.2375 -1.2375 0.1185 0.1185 0.1459 0.1459 0.3346 0.3346 0.4281 0.4281 0.8420 0.8420 1.4220 1.4220 1.5302 1.5302 2.0608 2.0608 2.1709 2.1709 2.3541 2.3541 2.5481 2.5481 2.6285 2.6285 2.9483 2.9483 10.9818 10.9818 12.7149 12.7149 14.0390 14.0390 15.2213 15.2213 k = 0.0636 0.5000 0.0636 ( 2686 PWs) bands (ev): -22.7557 -22.7557 -17.1323 -17.1323 -16.8265 -16.8265 -16.6757 -16.6757 -6.4186 -6.4186 -6.1671 -6.1671 -6.1372 -6.1372 -1.2352 -1.2352 0.1522 0.1522 0.1768 0.1768 0.3477 0.3477 0.4381 0.4381 0.8502 0.8502 1.3903 1.3903 1.5081 1.5081 2.0523 2.0523 2.1845 2.1845 2.3354 2.3354 2.5479 2.5479 2.6291 2.6291 2.9068 2.9068 10.9589 10.9589 12.6904 12.6904 14.0175 14.0175 15.2508 15.2508 k = 0.0545 0.5000 0.0545 ( 2682 PWs) bands (ev): -22.7561 -22.7561 -17.1355 -17.1355 -16.8263 -16.8263 -16.6741 -16.6741 -6.4175 -6.4175 -6.1657 -6.1657 -6.1365 -6.1365 -1.2332 -1.2332 0.1839 0.1839 0.2048 0.2048 0.3592 0.3592 0.4470 0.4470 0.8561 0.8561 1.3616 1.3616 1.4883 1.4883 2.0447 2.0447 2.1996 2.1996 2.3195 2.3195 2.5473 2.5473 2.6297 2.6297 2.8675 2.8675 10.9390 10.9390 12.6688 12.6688 13.9988 13.9988 15.2767 15.2767 k = 0.0455 0.5000 0.0455 ( 2682 PWs) bands (ev): -22.7563 -22.7563 -17.1382 -17.1382 -16.8260 -16.8260 -16.6727 -16.6727 -6.4166 -6.4166 -6.1645 -6.1645 -6.1359 -6.1359 -1.2315 -1.2315 0.2129 0.2129 0.2293 0.2293 0.3687 0.3687 0.4544 0.4544 0.8600 0.8600 1.3362 1.3362 1.4709 1.4709 2.0381 2.0381 2.2153 2.2153 2.3063 2.3063 2.5461 2.5461 2.6304 2.6304 2.8315 2.8315 10.9220 10.9220 12.6503 12.6503 13.9830 13.9830 15.2987 15.2987 k = 0.0364 0.5000 0.0364 ( 2690 PWs) bands (ev): -22.7566 -22.7566 -17.1404 -17.1404 -16.8258 -16.8258 -16.6715 -16.6715 -6.4158 -6.4158 -6.1636 -6.1636 -6.1354 -6.1354 -1.2302 -1.2302 0.2385 0.2385 0.2501 0.2501 0.3765 0.3765 0.4602 0.4602 0.8621 0.8621 1.3147 1.3147 1.4562 1.4562 2.0326 2.0326 2.2306 2.2306 2.2962 2.2962 2.5444 2.5444 2.6310 2.6310 2.7996 2.7996 10.9079 10.9079 12.6349 12.6349 13.9700 13.9700 15.3168 15.3168 k = 0.0273 0.5000 0.0273 ( 2690 PWs) bands (ev): -22.7567 -22.7567 -17.1421 -17.1421 -16.8256 -16.8256 -16.6706 -16.6706 -6.4153 -6.4153 -6.1629 -6.1629 -6.1349 -6.1349 -1.2292 -1.2292 0.2599 0.2599 0.2667 0.2667 0.3824 0.3824 0.4645 0.4645 0.8631 0.8631 1.2975 1.2975 1.4445 1.4445 2.0283 2.0283 2.2436 2.2436 2.2898 2.2898 2.5424 2.5424 2.6315 2.6315 2.7730 2.7730 10.8970 10.8970 12.6229 12.6229 13.9599 13.9599 15.3308 15.3308 k = 0.0182 0.5000 0.0182 ( 2690 PWs) bands (ev): -22.7569 -22.7569 -17.1434 -17.1434 -16.8255 -16.8255 -16.6700 -16.6700 -6.4148 -6.4148 -6.1624 -6.1624 -6.1346 -6.1346 -1.2284 -1.2284 0.2761 0.2761 0.2790 0.2790 0.3866 0.3866 0.4673 0.4673 0.8633 0.8633 1.2850 1.2850 1.4359 1.4359 2.0251 2.0251 2.2522 2.2522 2.2877 2.2877 2.5402 2.5402 2.6319 2.6319 2.7529 2.7529 10.8891 10.8891 12.6142 12.6142 13.9526 13.9526 15.3406 15.3406 k = 0.0091 0.5000 0.0091 ( 2684 PWs) bands (ev): -22.7570 -22.7570 -17.1441 -17.1441 -16.8254 -16.8254 -16.6696 -16.6696 -6.4146 -6.4146 -6.1621 -6.1621 -6.1344 -6.1344 -1.2279 -1.2279 0.2858 0.2858 0.2870 0.2870 0.3890 0.3890 0.4688 0.4688 0.8634 0.8634 1.2774 1.2774 1.4307 1.4307 2.0233 2.0233 2.2559 2.2559 2.2888 2.2888 2.5385 2.5385 2.6322 2.6322 2.7404 2.7404 10.8844 10.8844 12.6089 12.6089 13.9483 13.9483 15.3455 15.3455 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -22.7570 -22.7570 -17.1443 -17.1443 -16.8254 -16.8254 -16.6695 -16.6695 -6.4145 -6.4145 -6.1620 -6.1620 -6.1343 -6.1343 -1.2277 -1.2277 0.2886 0.2886 0.2902 0.2902 0.3899 0.3899 0.4693 0.4693 0.8635 0.8635 1.2750 1.2750 1.4290 1.4290 2.0226 2.0226 2.2567 2.2567 2.2898 2.2898 2.5378 2.5378 2.6323 2.6323 2.7362 2.7362 10.8828 10.8828 12.6072 12.6072 13.9469 13.9469 15.3463 15.3465 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -22.7411 -22.7411 -16.8996 -16.8996 -16.8417 -16.8417 -16.8392 -16.8392 -6.4737 -6.4737 -6.2491 -6.2491 -6.1292 -6.1292 -1.5637 -1.5637 -1.0036 -1.0036 -0.2563 -0.2563 0.3286 0.3286 0.4427 0.4427 0.6135 0.6135 1.8029 1.8029 1.9311 1.9311 1.9629 1.9629 2.2258 2.2258 2.4916 2.4916 2.5366 2.5366 2.7938 2.7938 4.2915 4.2915 12.3527 12.3527 14.4200 14.4200 14.4362 14.4362 14.4870 14.4870 k = 0.5000 0.5000 0.0128 ( 2680 PWs) bands (ev): -22.7411 -22.7411 -16.8995 -16.8995 -16.8417 -16.8417 -16.8392 -16.8392 -6.4739 -6.4739 -6.2492 -6.2492 -6.1296 -6.1296 -1.5640 -1.5640 -1.0036 -1.0036 -0.2559 -0.2559 0.3273 0.3273 0.4417 0.4417 0.6048 0.6048 1.8128 1.8128 1.9325 1.9325 1.9643 1.9643 2.2261 2.2261 2.4919 2.4919 2.5367 2.5367 2.7938 2.7938 4.2915 4.2915 12.3532 12.3532 14.4219 14.4219 14.4299 14.4299 14.4806 14.4806 k = 0.5000 0.5000 0.0256 ( 2680 PWs) bands (ev): -22.7410 -22.7410 -16.8991 -16.8991 -16.8416 -16.8416 -16.8391 -16.8391 -6.4744 -6.4744 -6.2497 -6.2497 -6.1308 -6.1308 -1.5647 -1.5647 -1.0036 -1.0036 -0.2547 -0.2547 0.3235 0.3235 0.4388 0.4388 0.5795 0.5795 1.8416 1.8416 1.9366 1.9366 1.9684 1.9684 2.2269 2.2269 2.4927 2.4927 2.5372 2.5372 2.7939 2.7939 4.2915 4.2915 12.3545 12.3545 14.4117 14.4117 14.4276 14.4276 14.4617 14.4617 k = 0.5000 0.5000 0.0385 ( 2680 PWs) bands (ev): -22.7409 -22.7409 -16.8985 -16.8985 -16.8415 -16.8415 -16.8389 -16.8389 -6.4753 -6.4753 -6.2505 -6.2505 -6.1327 -6.1327 -1.5661 -1.5661 -1.0036 -1.0036 -0.2526 -0.2526 0.3169 0.3169 0.4339 0.4339 0.5404 0.5404 1.8862 1.8862 1.9441 1.9441 1.9752 1.9752 2.2283 2.2283 2.4941 2.4941 2.5379 2.5379 2.7941 2.7941 4.2915 4.2915 12.3567 12.3567 14.3824 14.3824 14.4315 14.4315 14.4372 14.4372 k = 0.5000 0.5000 0.0513 ( 2684 PWs) bands (ev): -22.7408 -22.7408 -16.8977 -16.8977 -16.8413 -16.8413 -16.8388 -16.8388 -6.4766 -6.4766 -6.2516 -6.2516 -6.1353 -6.1353 -1.5679 -1.5679 -1.0036 -1.0036 -0.2498 -0.2498 0.3067 0.3067 0.4272 0.4272 0.4914 0.4914 1.9365 1.9365 1.9618 1.9618 1.9845 1.9845 2.2302 2.2302 2.4961 2.4961 2.5388 2.5388 2.7943 2.7943 4.2915 4.2915 12.3598 12.3598 14.3436 14.3436 14.3918 14.3918 14.4504 14.4504 k = 0.5000 0.5000 0.0641 ( 2684 PWs) bands (ev): -22.7406 -22.7406 -16.8966 -16.8966 -16.8411 -16.8411 -16.8385 -16.8385 -6.4782 -6.4782 -6.2529 -6.2529 -6.1387 -6.1387 -1.5703 -1.5703 -1.0036 -1.0036 -0.2462 -0.2462 0.2914 0.2914 0.4189 0.4189 0.4373 0.4373 1.9581 1.9581 1.9963 1.9963 2.0208 2.0208 2.2327 2.2327 2.4989 2.4989 2.5401 2.5401 2.7946 2.7946 4.2916 4.2916 12.3638 12.3638 14.2970 14.2970 14.3442 14.3442 14.4674 14.4674 k = 0.5000 0.5000 0.0769 ( 2676 PWs) bands (ev): -22.7404 -22.7404 -16.8953 -16.8953 -16.8408 -16.8408 -16.8383 -16.8383 -6.4802 -6.4802 -6.2546 -6.2546 -6.1427 -6.1427 -1.5733 -1.5733 -1.0035 -1.0035 -0.2419 -0.2419 0.2666 0.2666 0.3849 0.3849 0.4090 0.4090 1.9724 1.9724 2.0103 2.0103 2.0968 2.0968 2.2358 2.2358 2.5027 2.5027 2.5418 2.5418 2.7949 2.7949 4.2916 4.2916 12.3687 12.3687 14.2440 14.2440 14.2902 14.2902 14.4883 14.4883 k = 0.5000 0.5000 0.0897 ( 2676 PWs) bands (ev): -22.7402 -22.7402 -16.8938 -16.8938 -16.8405 -16.8405 -16.8379 -16.8379 -6.4825 -6.4825 -6.2565 -6.2565 -6.1475 -6.1475 -1.5769 -1.5769 -1.0033 -1.0033 -0.2369 -0.2369 0.2258 0.2258 0.3432 0.3432 0.3976 0.3976 1.9877 1.9877 2.0263 2.0263 2.1787 2.1787 2.2394 2.2394 2.5079 2.5079 2.5437 2.5437 2.7953 2.7953 4.2917 4.2917 12.3744 12.3744 14.1862 14.1862 14.2315 14.2315 14.5129 14.5129 k = 0.5000 0.5000 0.1026 ( 2684 PWs) bands (ev): -22.7400 -22.7400 -16.8921 -16.8921 -16.8401 -16.8401 -16.8376 -16.8376 -6.4851 -6.4851 -6.2587 -6.2587 -6.1528 -6.1528 -1.5812 -1.5812 -1.0032 -1.0032 -0.2312 -0.2312 0.1682 0.1682 0.3145 0.3145 0.3849 0.3849 2.0045 2.0045 2.0440 2.0440 2.2436 2.2436 2.2633 2.2633 2.5155 2.5155 2.5460 2.5460 2.7957 2.7957 4.2918 4.2918 12.3809 12.3809 14.1246 14.1246 14.1691 14.1691 14.5413 14.5413 k = 0.5000 0.5000 0.1154 ( 2676 PWs) bands (ev): -22.7397 -22.7397 -16.8902 -16.8902 -16.8397 -16.8397 -16.8372 -16.8372 -6.4880 -6.4880 -6.2611 -6.2611 -6.1587 -6.1587 -1.5862 -1.5862 -1.0031 -1.0031 -0.2250 -0.2250 0.1010 0.1010 0.2932 0.2932 0.3712 0.3712 2.0226 2.0226 2.0633 2.0633 2.2484 2.2484 2.3468 2.3468 2.5280 2.5280 2.5486 2.5486 2.7963 2.7963 4.2918 4.2918 12.3884 12.3884 14.0603 14.0603 14.1041 14.1041 14.5734 14.5734 k = 0.5000 0.5000 0.1282 ( 2676 PWs) bands (ev): -22.7394 -22.7394 -16.8882 -16.8882 -16.8393 -16.8393 -16.8367 -16.8367 -6.4912 -6.4912 -6.2638 -6.2638 -6.1652 -6.1652 -1.5919 -1.5919 -1.0030 -1.0030 -0.2181 -0.2181 0.0298 0.0298 0.2749 0.2749 0.3565 0.3565 2.0418 2.0418 2.0838 2.0838 2.2537 2.2537 2.4200 2.4200 2.5517 2.5517 2.5533 2.5533 2.7969 2.7969 4.2919 4.2919 12.3966 12.3966 13.9941 13.9941 14.0373 14.0373 14.6092 14.6092 k = 0.5000 0.5000 0.1410 ( 2676 PWs) bands (ev): -22.7390 -22.7390 -16.8859 -16.8859 -16.8388 -16.8388 -16.8362 -16.8362 -6.4947 -6.4947 -6.2666 -6.2666 -6.1721 -6.1721 -1.5984 -1.5984 -1.0028 -1.0028 -0.2109 -0.2109 -0.0427 -0.0427 0.2576 0.2576 0.3411 0.3411 2.0620 2.0620 2.1051 2.1051 2.2596 2.2596 2.4679 2.4679 2.5552 2.5552 2.6059 2.6059 2.7976 2.7976 4.2920 4.2920 12.4056 12.4056 13.9267 13.9267 13.9694 13.9694 14.6488 14.6488 k = 0.5000 0.5000 0.1538 ( 2688 PWs) bands (ev): -22.7387 -22.7387 -16.8835 -16.8835 -16.8383 -16.8383 -16.8357 -16.8357 -6.4984 -6.4984 -6.2697 -6.2697 -6.1795 -6.1795 -1.6058 -1.6058 -1.0026 -1.0026 -0.2031 -0.2031 -0.1152 -0.1152 0.2406 0.2406 0.3250 0.3250 2.0829 2.0829 2.1270 2.1270 2.2663 2.2663 2.4918 2.4918 2.5592 2.5592 2.6833 2.6833 2.7986 2.7986 4.2921 4.2921 12.4154 12.4154 13.8586 13.8586 13.9009 13.9009 14.6919 14.6919 k = 0.5000 0.5000 0.1667 ( 2688 PWs) bands (ev): -22.7383 -22.7383 -16.8810 -16.8810 -16.8377 -16.8377 -16.8352 -16.8352 -6.5024 -6.5024 -6.2729 -6.2729 -6.1873 -6.1873 -1.6140 -1.6140 -1.0025 -1.0025 -0.1950 -0.1950 -0.1862 -0.1862 0.2238 0.2238 0.3085 0.3085 2.1041 2.1041 2.1491 2.1491 2.2737 2.2737 2.5060 2.5060 2.5637 2.5637 2.7689 2.7689 2.8022 2.8022 4.2922 4.2922 12.4260 12.4260 13.7903 13.7903 13.8324 13.8324 14.7387 14.7387 k = 0.5000 0.5000 0.1795 ( 2688 PWs) bands (ev): -22.7379 -22.7379 -16.8784 -16.8784 -16.8372 -16.8372 -16.8346 -16.8346 -6.5066 -6.5066 -6.2763 -6.2763 -6.1953 -6.1953 -1.6232 -1.6232 -1.0023 -1.0023 -0.2555 -0.2555 -0.1866 -0.1866 0.2070 0.2070 0.2918 0.2918 2.1255 2.1255 2.1708 2.1708 2.2820 2.2820 2.5171 2.5171 2.5688 2.5688 2.7972 2.7972 2.8667 2.8667 4.2923 4.2923 12.4373 12.4373 13.7223 13.7223 13.7641 13.7641 14.7892 14.7892 k = 0.5000 0.5000 0.1923 ( 2680 PWs) bands (ev): -22.7375 -22.7375 -16.8756 -16.8756 -16.8366 -16.8366 -16.8340 -16.8340 -6.5109 -6.5109 -6.2799 -6.2799 -6.2036 -6.2036 -1.6334 -1.6334 -1.0021 -1.0021 -0.3223 -0.3223 -0.1779 -0.1779 0.1903 0.1903 0.2750 0.2750 2.1469 2.1469 2.1919 2.1919 2.2913 2.2913 2.5273 2.5273 2.5747 2.5747 2.7989 2.7989 2.9586 2.9586 4.2924 4.2924 12.4493 12.4493 13.6549 13.6549 13.6964 13.6964 14.8432 14.8432 k = 0.5000 0.5000 0.2051 ( 2684 PWs) bands (ev): -22.7371 -22.7371 -16.8727 -16.8727 -16.8359 -16.8359 -16.8334 -16.8334 -6.5155 -6.5155 -6.2835 -6.2835 -6.2121 -6.2121 -1.6447 -1.6447 -1.0019 -1.0019 -0.3865 -0.3865 -0.1691 -0.1691 0.1735 0.1735 0.2580 0.2580 2.1677 2.1677 2.2116 2.2116 2.3019 2.3019 2.5376 2.5376 2.5812 2.5812 2.7998 2.7998 3.0509 3.0509 4.2925 4.2925 12.4620 12.4620 13.5884 13.5884 13.6297 13.6297 14.9007 14.9007 k = 0.5000 0.5000 0.2179 ( 2676 PWs) bands (ev): -22.7367 -22.7367 -16.8698 -16.8698 -16.8353 -16.8353 -16.8327 -16.8327 -6.5201 -6.5201 -6.2872 -6.2872 -6.2207 -6.2207 -1.6571 -1.6571 -1.0016 -1.0016 -0.4478 -0.4478 -0.1601 -0.1601 0.1570 0.1570 0.2413 0.2413 2.1880 2.1880 2.2297 2.2297 2.3137 2.3137 2.5484 2.5484 2.5887 2.5887 2.8007 2.8007 3.1423 3.1423 4.2926 4.2926 12.4752 12.4752 13.5230 13.5230 13.5642 13.5642 14.9617 14.9617 k = 0.5000 0.5000 0.2308 ( 2668 PWs) bands (ev): -22.7362 -22.7362 -16.8668 -16.8668 -16.8347 -16.8347 -16.8321 -16.8321 -6.5249 -6.5249 -6.2910 -6.2910 -6.2294 -6.2294 -1.6705 -1.6705 -1.0014 -1.0014 -0.5057 -0.5057 -0.1512 -0.1512 0.1407 0.1407 0.2247 0.2247 2.2074 2.2074 2.2458 2.2458 2.3269 2.3269 2.5599 2.5599 2.5970 2.5970 2.8016 2.8016 3.2323 3.2323 4.2927 4.2927 12.4891 12.4891 13.4590 13.4590 13.5001 13.5001 15.0261 15.0261 k = 0.5000 0.5000 0.2436 ( 2668 PWs) bands (ev): -22.7358 -22.7358 -16.8638 -16.8638 -16.8340 -16.8340 -16.8314 -16.8314 -6.5297 -6.5297 -6.2948 -6.2948 -6.2381 -6.2381 -1.6850 -1.6850 -1.0012 -1.0012 -0.5603 -0.5603 -0.1422 -0.1422 0.1247 0.1247 0.2085 0.2085 2.2258 2.2258 2.2599 2.2599 2.3411 2.3411 2.5721 2.5721 2.6064 2.6064 2.8024 2.8024 3.3203 3.3203 4.2929 4.2929 12.5034 12.5034 13.3967 13.3967 13.4377 13.4377 15.0938 15.0938 k = 0.5000 0.5000 0.2564 ( 2668 PWs) bands (ev): -22.7353 -22.7353 -16.8608 -16.8608 -16.8333 -16.8333 -16.8308 -16.8308 -6.5346 -6.5346 -6.2986 -6.2986 -6.2467 -6.2467 -1.7006 -1.7006 -1.0010 -1.0010 -0.6113 -0.6113 -0.1334 -0.1334 0.1090 0.1090 0.1927 0.1927 2.2430 2.2430 2.2721 2.2721 2.3559 2.3559 2.5851 2.5851 2.6168 2.6168 2.8032 2.8032 3.4060 3.4060 4.2930 4.2930 12.5182 12.5182 13.3362 13.3362 13.3771 13.3771 15.1344 15.1344 k = 0.5000 0.5000 0.2692 ( 2668 PWs) bands (ev): -22.7349 -22.7349 -16.8578 -16.8578 -16.8327 -16.8327 -16.8302 -16.8302 -6.5395 -6.5395 -6.3024 -6.3024 -6.2553 -6.2553 -1.7172 -1.7172 -1.0008 -1.0008 -0.6586 -0.6586 -0.1247 -0.1247 0.0938 0.0938 0.1774 0.1774 2.2589 2.2589 2.2829 2.2829 2.3706 2.3706 2.5989 2.5989 2.6282 2.6282 2.8040 2.8040 3.4891 3.4891 4.2931 4.2931 12.5333 12.5333 13.2777 13.2777 13.3185 13.3185 15.0836 15.0836 k = 0.5000 0.5000 0.2821 ( 2676 PWs) bands (ev): -22.7345 -22.7345 -16.8548 -16.8548 -16.8320 -16.8320 -16.8295 -16.8295 -6.5444 -6.5444 -6.3062 -6.3062 -6.2637 -6.2637 -1.7347 -1.7347 -1.0006 -1.0006 -0.7025 -0.7025 -0.1163 -0.1163 0.0790 0.0790 0.1626 0.1626 2.2735 2.2735 2.2925 2.2925 2.3848 2.3848 2.6133 2.6133 2.6407 2.6407 2.8048 2.8048 3.5693 3.5693 4.2932 4.2932 12.5487 12.5487 13.2214 13.2214 13.2621 13.2621 15.0338 15.0338 k = 0.5000 0.5000 0.2949 ( 2676 PWs) bands (ev): -22.7340 -22.7340 -16.8519 -16.8519 -16.8314 -16.8314 -16.8289 -16.8289 -6.5493 -6.5493 -6.3099 -6.3099 -6.2719 -6.2719 -1.7529 -1.7529 -1.0004 -1.0004 -0.7425 -0.7425 -0.1083 -0.1083 0.0648 0.0648 0.1486 0.1486 2.2867 2.2867 2.3013 2.3013 2.3982 2.3982 2.6284 2.6284 2.6541 2.6541 2.8056 2.8056 3.6464 3.6464 4.2933 4.2933 12.5643 12.5643 13.1675 13.1675 13.2081 13.2081 14.9852 14.9852 k = 0.5000 0.5000 0.3077 ( 2664 PWs) bands (ev): -22.7336 -22.7336 -16.8490 -16.8490 -16.8308 -16.8308 -16.8283 -16.8283 -6.5540 -6.5540 -6.3135 -6.3135 -6.2798 -6.2798 -1.7717 -1.7717 -1.0001 -1.0001 -0.7788 -0.7788 -0.1005 -0.1005 0.0513 0.0513 0.1354 0.1354 2.2986 2.2986 2.3093 2.3093 2.4104 2.4104 2.6438 2.6438 2.6683 2.6683 2.8065 2.8065 3.7202 3.7202 4.2936 4.2936 12.5800 12.5800 13.1162 13.1162 13.1566 13.1566 14.9381 14.9381 k = 0.5000 0.5000 0.3205 ( 2664 PWs) bands (ev): -22.7332 -22.7332 -16.8462 -16.8462 -16.8301 -16.8301 -16.8277 -16.8277 -6.5587 -6.5587 -6.3170 -6.3170 -6.2875 -6.2875 -1.7908 -1.7908 -0.9999 -0.9999 -0.8117 -0.8117 -0.0932 -0.0932 0.0384 0.0384 0.1229 0.1229 2.3093 2.3093 2.3168 2.3168 2.4215 2.4215 2.6594 2.6594 2.6830 2.6830 2.8073 2.8073 3.7903 3.7903 4.2937 4.2937 12.5956 12.5956 13.0675 13.0675 13.1078 13.1078 14.8926 14.8926 k = 0.5000 0.5000 0.3333 ( 2656 PWs) bands (ev): -22.7328 -22.7328 -16.8436 -16.8436 -16.8295 -16.8295 -16.8271 -16.8271 -6.5632 -6.5632 -6.3203 -6.3203 -6.2947 -6.2947 -1.8101 -1.8101 -0.9998 -0.9998 -0.8412 -0.8412 -0.0865 -0.0865 0.0263 0.0263 0.1115 0.1115 2.3187 2.3187 2.3236 2.3236 2.4314 2.4314 2.6750 2.6750 2.6980 2.6980 2.8082 2.8082 3.8566 3.8566 4.2938 4.2938 12.6111 12.6111 13.0216 13.0216 13.0618 13.0618 14.8490 14.8490 k = 0.5000 0.5000 0.3462 ( 2656 PWs) bands (ev): -22.7324 -22.7324 -16.8410 -16.8410 -16.8289 -16.8289 -16.8265 -16.8265 -6.5675 -6.5675 -6.3236 -6.3236 -6.3016 -6.3016 -1.8292 -1.8292 -0.9996 -0.9996 -0.8675 -0.8675 -0.0803 -0.0803 0.0149 0.0149 0.1009 0.1009 2.3271 2.3271 2.3300 2.3300 2.4402 2.4402 2.6903 2.6903 2.7131 2.7131 2.8090 2.8090 3.9189 3.9189 4.2939 4.2939 12.6262 12.6262 12.9788 12.9788 13.0186 13.0186 14.8074 14.8074 k = 0.5000 0.5000 0.3590 ( 2652 PWs) bands (ev): -22.7321 -22.7321 -16.8386 -16.8386 -16.8284 -16.8284 -16.8260 -16.8260 -6.5717 -6.5717 -6.3266 -6.3266 -6.3081 -6.3081 -1.8480 -1.8480 -0.9995 -0.9995 -0.8909 -0.8909 -0.0748 -0.0748 0.0043 0.0043 0.0913 0.0913 2.3344 2.3344 2.3359 2.3359 2.4479 2.4479 2.7051 2.7051 2.7280 2.7280 2.8099 2.8099 3.9770 3.9770 4.2940 4.2940 12.6408 12.6408 12.9390 12.9390 12.9785 12.9785 14.7681 14.7681 k = 0.5000 0.5000 0.3718 ( 2668 PWs) bands (ev): -22.7318 -22.7318 -16.8364 -16.8364 -16.8278 -16.8278 -16.8255 -16.8255 -6.5756 -6.5756 -6.3295 -6.3295 -6.3141 -6.3141 -1.8661 -1.8661 -0.9993 -0.9993 -0.9115 -0.9115 -0.0700 -0.0700 -0.0056 -0.0056 0.0827 0.0827 2.3407 2.3407 2.3413 2.3413 2.4545 2.4545 2.7193 2.7193 2.7424 2.7424 2.8107 2.8107 4.0306 4.0306 4.2940 4.2940 12.6547 12.6547 12.9026 12.9026 12.9414 12.9414 14.7313 14.7313 k = 0.5000 0.5000 0.3846 ( 2660 PWs) bands (ev): -22.7314 -22.7314 -16.8344 -16.8344 -16.8273 -16.8273 -16.8251 -16.8251 -6.5792 -6.5792 -6.3321 -6.3321 -6.3196 -6.3196 -1.8834 -1.8834 -0.9991 -0.9991 -0.9293 -0.9293 -0.0658 -0.0658 -0.0145 -0.0145 0.0752 0.0752 2.3463 2.3463 2.3463 2.3463 2.4604 2.4604 2.7325 2.7325 2.7561 2.7561 2.8117 2.8117 4.0796 4.0796 4.2941 4.2941 12.6677 12.6677 12.8695 12.8695 12.9077 12.9077 14.6972 14.6972 k = 0.5000 0.5000 0.3974 ( 2668 PWs) bands (ev): -22.7312 -22.7312 -16.8326 -16.8326 -16.8267 -16.8267 -16.8247 -16.8247 -6.5825 -6.5825 -6.3345 -6.3345 -6.3246 -6.3246 -1.8995 -1.8995 -0.9991 -0.9991 -0.9449 -0.9449 -0.0624 -0.0624 -0.0227 -0.0227 0.0688 0.0688 2.3507 2.3507 2.3511 2.3511 2.4654 2.4654 2.7446 2.7446 2.7689 2.7689 2.8127 2.8127 4.1239 4.1239 4.2942 4.2942 12.6795 12.6795 12.8402 12.8402 12.8772 12.8772 14.6659 14.6659 k = 0.5000 0.5000 0.4103 ( 2668 PWs) bands (ev): -22.7309 -22.7309 -16.8311 -16.8311 -16.8262 -16.8262 -16.8243 -16.8243 -6.5855 -6.5855 -6.3367 -6.3367 -6.3291 -6.3291 -1.9142 -1.9142 -0.9990 -0.9990 -0.9581 -0.9581 -0.0596 -0.0596 -0.0298 -0.0298 0.0634 0.0634 2.3547 2.3547 2.3551 2.3551 2.4697 2.4697 2.7555 2.7555 2.7806 2.7806 2.8138 2.8138 4.1633 4.1633 4.2943 4.2943 12.6896 12.6896 12.8149 12.8149 12.8501 12.8501 14.6378 14.6378 k = 0.5000 0.5000 0.4231 ( 2656 PWs) bands (ev): -22.7307 -22.7307 -16.8298 -16.8298 -16.8256 -16.8256 -16.8240 -16.8240 -6.5882 -6.5882 -6.3385 -6.3385 -6.3330 -6.3330 -1.9274 -1.9274 -0.9987 -0.9987 -0.9693 -0.9693 -0.0573 -0.0573 -0.0360 -0.0360 0.0592 0.0592 2.3582 2.3582 2.3587 2.3587 2.4734 2.4734 2.7649 2.7649 2.7911 2.7911 2.8150 2.8150 4.1977 4.1977 4.2943 4.2943 12.6977 12.6977 12.7939 12.7939 12.8265 12.8265 14.6129 14.6129 k = 0.5000 0.5000 0.4359 ( 2656 PWs) bands (ev): -22.7305 -22.7305 -16.8288 -16.8288 -16.8250 -16.8250 -16.8237 -16.8237 -6.5904 -6.5904 -6.3401 -6.3401 -6.3363 -6.3363 -1.9389 -1.9389 -0.9986 -0.9986 -0.9785 -0.9785 -0.0558 -0.0558 -0.0414 -0.0414 0.0557 0.0557 2.3611 2.3611 2.3615 2.3615 2.4764 2.4764 2.7728 2.7728 2.8001 2.8001 2.8163 2.8163 4.2270 4.2270 4.2944 4.2944 12.7028 12.7028 12.7780 12.7780 12.8064 12.8064 14.5915 14.5915 k = 0.5000 0.5000 0.4487 ( 2640 PWs) bands (ev): -22.7303 -22.7303 -16.8281 -16.8281 -16.8243 -16.8243 -16.8234 -16.8234 -6.5923 -6.5923 -6.3415 -6.3415 -6.3390 -6.3390 -1.9484 -1.9484 -0.9985 -0.9985 -0.9859 -0.9859 -0.0546 -0.0546 -0.0456 -0.0456 0.0533 0.0533 2.3636 2.3636 2.3639 2.3639 2.4789 2.4789 2.7790 2.7790 2.8077 2.8077 2.8178 2.8178 4.2512 4.2512 4.2945 4.2945 12.7046 12.7046 12.7677 12.7677 12.7899 12.7899 14.5737 14.5737 k = 0.5000 0.5000 0.4615 ( 2624 PWs) bands (ev): -22.7302 -22.7302 -16.8276 -16.8276 -16.8238 -16.8238 -16.8232 -16.8232 -6.5938 -6.5938 -6.3425 -6.3425 -6.3411 -6.3411 -1.9560 -1.9560 -0.9985 -0.9985 -0.9915 -0.9915 -0.0539 -0.0539 -0.0488 -0.0488 0.0515 0.0515 2.3655 2.3655 2.3657 2.3657 2.4808 2.4808 2.7837 2.7837 2.8137 2.8137 2.8192 2.8192 4.2701 4.2701 4.2946 4.2946 12.7032 12.7032 12.7625 12.7625 12.7770 12.7770 14.5598 14.5598 k = 0.5000 0.5000 0.4744 ( 2608 PWs) bands (ev): -22.7301 -22.7301 -16.8272 -16.8272 -16.8234 -16.8234 -16.8231 -16.8231 -6.5948 -6.5948 -6.3433 -6.3433 -6.3426 -6.3426 -1.9615 -1.9615 -0.9984 -0.9984 -0.9952 -0.9952 -0.0534 -0.0534 -0.0512 -0.0512 0.0503 0.0503 2.3669 2.3669 2.3670 2.3670 2.4822 2.4822 2.7869 2.7869 2.8181 2.8181 2.8204 2.8204 4.2838 4.2838 4.2946 4.2946 12.7004 12.7004 12.7607 12.7607 12.7678 12.7678 14.5497 14.5497 k = 0.5000 0.5000 0.4872 ( 2608 PWs) bands (ev): -22.7300 -22.7300 -16.8270 -16.8270 -16.8231 -16.8231 -16.8230 -16.8230 -6.5955 -6.5955 -6.3437 -6.3437 -6.3436 -6.3436 -1.9648 -1.9648 -0.9984 -0.9984 -0.9976 -0.9976 -0.0532 -0.0532 -0.0527 -0.0527 0.0495 0.0495 2.3677 2.3677 2.3677 2.3677 2.4830 2.4830 2.7887 2.7887 2.8207 2.8207 2.8212 2.8212 4.2919 4.2919 4.2946 4.2946 12.6979 12.6979 12.7604 12.7604 12.7622 12.7622 14.5436 14.5436 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -22.7300 -22.7300 -16.8270 -16.8270 -16.8230 -16.8230 -16.8230 -16.8230 -6.5957 -6.5957 -6.3439 -6.3439 -6.3439 -6.3439 -1.9659 -1.9659 -0.9984 -0.9984 -0.9984 -0.9984 -0.0531 -0.0531 -0.0531 -0.0531 0.0493 0.0493 2.3680 2.3680 2.3680 2.3680 2.4832 2.4832 2.7893 2.7893 2.8215 2.8215 2.8215 2.8215 4.2946 4.2946 4.2946 4.2946 12.6970 12.6970 12.7604 12.7604 12.7604 12.7604 14.5416 14.5416 Writing output data file KZnF3.save init_run : 0.19s CPU 0.33s WALL ( 1 calls) electrons : 82.91s CPU 84.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 82.90s CPU 84.78s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 301 calls) cegterg : 75.69s CPU 77.01s WALL ( 381 calls) Called by sum_band: Called by *egterg: h_psi : 32.89s CPU 33.91s WALL ( 6797 calls) s_psi : 2.54s CPU 2.46s WALL ( 6797 calls) g_psi : 0.14s CPU 0.12s WALL ( 6115 calls) cdiaghg : 36.72s CPU 37.32s WALL ( 6416 calls) cegterg:over : 3.11s CPU 3.08s WALL ( 6115 calls) cegterg:upda : 2.11s CPU 2.12s WALL ( 6115 calls) cegterg:last : 1.44s CPU 1.51s WALL ( 983 calls) cdiaghg:chol : 1.87s CPU 1.94s WALL ( 6416 calls) cdiaghg:inve : 1.23s CPU 1.28s WALL ( 6416 calls) cdiaghg:para : 1.86s CPU 2.12s WALL ( 12832 calls) Called by h_psi: h_psi:vloc : 27.65s CPU 28.35s WALL ( 6797 calls) h_psi:vnl : 5.10s CPU 5.45s WALL ( 6797 calls) add_vuspsi : 2.60s CPU 2.80s WALL ( 6797 calls) General routines calbec : 2.48s CPU 2.64s WALL ( 6797 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.76s CPU 26.28s WALL ( 602660 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.14s WALL ( 602 calls) Parallel routines fft_scatter : 12.63s CPU 12.95s WALL ( 602683 calls) PWSCF : 1m34.73s CPU 1m51.99s WALL This run was terminated on: 17:49:33 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=