Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47:18 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: ./KNiF3.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 Ni.rel-pbe-n-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 40 25 7 1142 565 93 Max 41 26 8 1145 574 96 Sum 1449 901 277 41155 20479 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.5589 a.u. unit-cell volume = 431.8933 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 7.558904 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 41155 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20479 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 150, 48) NL pseudopotentials 0.13 Mb ( 75, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1144) G-vector shells 0.00 Mb ( 281) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.44 Mb ( 150, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KNiF3.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 2.9 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.9 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.4 secs Computing kpt #: 8 total cpu time spent up to now is 4.7 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.1 secs Computing kpt #: 11 total cpu time spent up to now is 5.4 secs Computing kpt #: 12 total cpu time spent up to now is 5.6 secs Computing kpt #: 13 total cpu time spent up to now is 5.9 secs Computing kpt #: 14 total cpu time spent up to now is 6.1 secs Computing kpt #: 15 total cpu time spent up to now is 6.3 secs Computing kpt #: 16 total cpu time spent up to now is 6.6 secs Computing kpt #: 17 total cpu time spent up to now is 6.8 secs Computing kpt #: 18 total cpu time spent up to now is 7.1 secs Computing kpt #: 19 total cpu time spent up to now is 7.3 secs Computing kpt #: 20 total cpu time spent up to now is 7.5 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.0 secs Computing kpt #: 23 total cpu time spent up to now is 8.2 secs Computing kpt #: 24 total cpu time spent up to now is 8.5 secs Computing kpt #: 25 total cpu time spent up to now is 8.7 secs Computing kpt #: 26 total cpu time spent up to now is 8.9 secs Computing kpt #: 27 total cpu time spent up to now is 9.1 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.6 secs Computing kpt #: 30 total cpu time spent up to now is 9.8 secs Computing kpt #: 31 total cpu time spent up to now is 10.0 secs Computing kpt #: 32 total cpu time spent up to now is 10.2 secs Computing kpt #: 33 total cpu time spent up to now is 10.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.7 secs Computing kpt #: 35 total cpu time spent up to now is 10.9 secs Computing kpt #: 36 total cpu time spent up to now is 11.1 secs Computing kpt #: 37 total cpu time spent up to now is 11.4 secs Computing kpt #: 38 total cpu time spent up to now is 11.6 secs Computing kpt #: 39 total cpu time spent up to now is 11.8 secs Computing kpt #: 40 total cpu time spent up to now is 12.0 secs Computing kpt #: 41 total cpu time spent up to now is 12.2 secs Computing kpt #: 42 total cpu time spent up to now is 12.5 secs Computing kpt #: 43 total cpu time spent up to now is 12.7 secs Computing kpt #: 44 total cpu time spent up to now is 12.9 secs Computing kpt #: 45 total cpu time spent up to now is 13.1 secs Computing kpt #: 46 total cpu time spent up to now is 13.3 secs Computing kpt #: 47 total cpu time spent up to now is 13.6 secs Computing kpt #: 48 total cpu time spent up to now is 13.8 secs Computing kpt #: 49 total cpu time spent up to now is 14.0 secs Computing kpt #: 50 total cpu time spent up to now is 14.2 secs Computing kpt #: 51 total cpu time spent up to now is 14.4 secs Computing kpt #: 52 total cpu time spent up to now is 14.7 secs Computing kpt #: 53 total cpu time spent up to now is 14.9 secs Computing kpt #: 54 total cpu time spent up to now is 15.1 secs Computing kpt #: 55 total cpu time spent up to now is 15.4 secs Computing kpt #: 56 total cpu time spent up to now is 15.6 secs Computing kpt #: 57 total cpu time spent up to now is 15.8 secs Computing kpt #: 58 total cpu time spent up to now is 16.1 secs Computing kpt #: 59 total cpu time spent up to now is 16.3 secs Computing kpt #: 60 total cpu time spent up to now is 16.6 secs Computing kpt #: 61 total cpu time spent up to now is 16.8 secs Computing kpt #: 62 total cpu time spent up to now is 17.1 secs Computing kpt #: 63 total cpu time spent up to now is 17.4 secs Computing kpt #: 64 total cpu time spent up to now is 17.6 secs Computing kpt #: 65 total cpu time spent up to now is 17.9 secs Computing kpt #: 66 total cpu time spent up to now is 18.2 secs Computing kpt #: 67 total cpu time spent up to now is 18.5 secs Computing kpt #: 68 total cpu time spent up to now is 18.8 secs Computing kpt #: 69 total cpu time spent up to now is 19.0 secs Computing kpt #: 70 total cpu time spent up to now is 19.3 secs Computing kpt #: 71 total cpu time spent up to now is 19.6 secs Computing kpt #: 72 total cpu time spent up to now is 19.9 secs Computing kpt #: 73 total cpu time spent up to now is 20.2 secs Computing kpt #: 74 total cpu time spent up to now is 20.5 secs Computing kpt #: 75 total cpu time spent up to now is 20.9 secs Computing kpt #: 76 total cpu time spent up to now is 21.2 secs Computing kpt #: 77 total cpu time spent up to now is 21.5 secs Computing kpt #: 78 total cpu time spent up to now is 21.9 secs Computing kpt #: 79 total cpu time spent up to now is 22.2 secs Computing kpt #: 80 total cpu time spent up to now is 22.4 secs Computing kpt #: 81 total cpu time spent up to now is 22.7 secs Computing kpt #: 82 total cpu time spent up to now is 23.0 secs Computing kpt #: 83 total cpu time spent up to now is 23.2 secs Computing kpt #: 84 total cpu time spent up to now is 23.5 secs Computing kpt #: 85 total cpu time spent up to now is 23.8 secs Computing kpt #: 86 total cpu time spent up to now is 24.1 secs Computing kpt #: 87 total cpu time spent up to now is 24.4 secs Computing kpt #: 88 total cpu time spent up to now is 24.7 secs Computing kpt #: 89 total cpu time spent up to now is 25.0 secs Computing kpt #: 90 total cpu time spent up to now is 25.3 secs Computing kpt #: 91 total cpu time spent up to now is 25.6 secs Computing kpt #: 92 total cpu time spent up to now is 25.9 secs Computing kpt #: 93 total cpu time spent up to now is 26.2 secs Computing kpt #: 94 total cpu time spent up to now is 26.5 secs Computing kpt #: 95 total cpu time spent up to now is 26.8 secs Computing kpt #: 96 total cpu time spent up to now is 27.0 secs Computing kpt #: 97 total cpu time spent up to now is 27.3 secs Computing kpt #: 98 total cpu time spent up to now is 27.5 secs Computing kpt #: 99 total cpu time spent up to now is 27.8 secs Computing kpt #: 100 total cpu time spent up to now is 28.0 secs Computing kpt #: 101 total cpu time spent up to now is 28.3 secs Computing kpt #: 102 total cpu time spent up to now is 28.5 secs Computing kpt #: 103 total cpu time spent up to now is 28.8 secs Computing kpt #: 104 total cpu time spent up to now is 29.0 secs Computing kpt #: 105 total cpu time spent up to now is 29.3 secs Computing kpt #: 106 total cpu time spent up to now is 29.5 secs Computing kpt #: 107 total cpu time spent up to now is 29.8 secs Computing kpt #: 108 total cpu time spent up to now is 30.0 secs Computing kpt #: 109 total cpu time spent up to now is 30.3 secs Computing kpt #: 110 total cpu time spent up to now is 30.5 secs Computing kpt #: 111 total cpu time spent up to now is 30.7 secs Computing kpt #: 112 total cpu time spent up to now is 31.0 secs Computing kpt #: 113 total cpu time spent up to now is 31.2 secs Computing kpt #: 114 total cpu time spent up to now is 31.5 secs Computing kpt #: 115 total cpu time spent up to now is 31.7 secs Computing kpt #: 116 total cpu time spent up to now is 32.0 secs Computing kpt #: 117 total cpu time spent up to now is 32.2 secs Computing kpt #: 118 total cpu time spent up to now is 32.5 secs Computing kpt #: 119 total cpu time spent up to now is 32.7 secs Computing kpt #: 120 total cpu time spent up to now is 33.0 secs Computing kpt #: 121 total cpu time spent up to now is 33.2 secs Computing kpt #: 122 total cpu time spent up to now is 33.5 secs Computing kpt #: 123 total cpu time spent up to now is 33.7 secs Computing kpt #: 124 total cpu time spent up to now is 34.0 secs Computing kpt #: 125 total cpu time spent up to now is 34.2 secs Computing kpt #: 126 total cpu time spent up to now is 34.5 secs Computing kpt #: 127 total cpu time spent up to now is 34.7 secs Computing kpt #: 128 total cpu time spent up to now is 34.9 secs Computing kpt #: 129 total cpu time spent up to now is 35.2 secs Computing kpt #: 130 total cpu time spent up to now is 35.4 secs Computing kpt #: 131 total cpu time spent up to now is 35.7 secs Computing kpt #: 132 total cpu time spent up to now is 35.9 secs Computing kpt #: 133 total cpu time spent up to now is 36.1 secs Computing kpt #: 134 total cpu time spent up to now is 36.4 secs Computing kpt #: 135 total cpu time spent up to now is 36.6 secs Computing kpt #: 136 total cpu time spent up to now is 36.9 secs Computing kpt #: 137 total cpu time spent up to now is 37.1 secs Computing kpt #: 138 total cpu time spent up to now is 37.4 secs Computing kpt #: 139 total cpu time spent up to now is 37.6 secs Computing kpt #: 140 total cpu time spent up to now is 37.8 secs Computing kpt #: 141 total cpu time spent up to now is 38.1 secs Computing kpt #: 142 total cpu time spent up to now is 38.3 secs Computing kpt #: 143 total cpu time spent up to now is 38.6 secs Computing kpt #: 144 total cpu time spent up to now is 38.8 secs Computing kpt #: 145 total cpu time spent up to now is 39.1 secs Computing kpt #: 146 total cpu time spent up to now is 39.3 secs Computing kpt #: 147 total cpu time spent up to now is 39.5 secs Computing kpt #: 148 total cpu time spent up to now is 39.8 secs Computing kpt #: 149 total cpu time spent up to now is 40.0 secs Computing kpt #: 150 total cpu time spent up to now is 40.3 secs Computing kpt #: 151 total cpu time spent up to now is 40.5 secs Computing kpt #: 152 total cpu time spent up to now is 40.8 secs Computing kpt #: 153 total cpu time spent up to now is 41.0 secs Computing kpt #: 154 total cpu time spent up to now is 41.3 secs Computing kpt #: 155 total cpu time spent up to now is 41.5 secs Computing kpt #: 156 total cpu time spent up to now is 41.7 secs Computing kpt #: 157 total cpu time spent up to now is 42.0 secs Computing kpt #: 158 total cpu time spent up to now is 42.2 secs Computing kpt #: 159 total cpu time spent up to now is 42.5 secs Computing kpt #: 160 total cpu time spent up to now is 42.7 secs Computing kpt #: 161 total cpu time spent up to now is 43.0 secs Computing kpt #: 162 total cpu time spent up to now is 43.2 secs Computing kpt #: 163 total cpu time spent up to now is 43.5 secs Computing kpt #: 164 total cpu time spent up to now is 43.8 secs Computing kpt #: 165 total cpu time spent up to now is 44.0 secs Computing kpt #: 166 total cpu time spent up to now is 44.3 secs Computing kpt #: 167 total cpu time spent up to now is 44.5 secs Computing kpt #: 168 total cpu time spent up to now is 44.8 secs Computing kpt #: 169 total cpu time spent up to now is 45.0 secs Computing kpt #: 170 total cpu time spent up to now is 45.3 secs Computing kpt #: 171 total cpu time spent up to now is 45.6 secs Computing kpt #: 172 total cpu time spent up to now is 45.9 secs Computing kpt #: 173 total cpu time spent up to now is 46.2 secs Computing kpt #: 174 total cpu time spent up to now is 46.4 secs Computing kpt #: 175 total cpu time spent up to now is 46.7 secs Computing kpt #: 176 total cpu time spent up to now is 47.0 secs Computing kpt #: 177 total cpu time spent up to now is 47.3 secs Computing kpt #: 178 total cpu time spent up to now is 47.6 secs Computing kpt #: 179 total cpu time spent up to now is 47.9 secs Computing kpt #: 180 total cpu time spent up to now is 48.3 secs Computing kpt #: 181 total cpu time spent up to now is 48.7 secs Computing kpt #: 182 total cpu time spent up to now is 49.0 secs Computing kpt #: 183 total cpu time spent up to now is 49.4 secs Computing kpt #: 184 total cpu time spent up to now is 49.7 secs Computing kpt #: 185 total cpu time spent up to now is 50.0 secs Computing kpt #: 186 total cpu time spent up to now is 50.3 secs Computing kpt #: 187 total cpu time spent up to now is 50.5 secs Computing kpt #: 188 total cpu time spent up to now is 50.7 secs Computing kpt #: 189 total cpu time spent up to now is 50.9 secs Computing kpt #: 190 total cpu time spent up to now is 51.2 secs Computing kpt #: 191 total cpu time spent up to now is 51.4 secs Computing kpt #: 192 total cpu time spent up to now is 51.6 secs Computing kpt #: 193 total cpu time spent up to now is 51.9 secs Computing kpt #: 194 total cpu time spent up to now is 52.1 secs Computing kpt #: 195 total cpu time spent up to now is 52.3 secs Computing kpt #: 196 total cpu time spent up to now is 52.5 secs Computing kpt #: 197 total cpu time spent up to now is 52.7 secs Computing kpt #: 198 total cpu time spent up to now is 53.0 secs Computing kpt #: 199 total cpu time spent up to now is 53.2 secs Computing kpt #: 200 total cpu time spent up to now is 53.4 secs Computing kpt #: 201 total cpu time spent up to now is 53.6 secs Computing kpt #: 202 total cpu time spent up to now is 53.8 secs Computing kpt #: 203 total cpu time spent up to now is 54.1 secs Computing kpt #: 204 total cpu time spent up to now is 54.3 secs Computing kpt #: 205 total cpu time spent up to now is 54.5 secs Computing kpt #: 206 total cpu time spent up to now is 54.7 secs Computing kpt #: 207 total cpu time spent up to now is 54.9 secs Computing kpt #: 208 total cpu time spent up to now is 55.1 secs Computing kpt #: 209 total cpu time spent up to now is 55.3 secs Computing kpt #: 210 total cpu time spent up to now is 55.5 secs Computing kpt #: 211 total cpu time spent up to now is 55.7 secs Computing kpt #: 212 total cpu time spent up to now is 55.9 secs Computing kpt #: 213 total cpu time spent up to now is 56.2 secs Computing kpt #: 214 total cpu time spent up to now is 56.4 secs Computing kpt #: 215 total cpu time spent up to now is 56.6 secs Computing kpt #: 216 total cpu time spent up to now is 56.8 secs Computing kpt #: 217 total cpu time spent up to now is 57.0 secs Computing kpt #: 218 total cpu time spent up to now is 57.2 secs Computing kpt #: 219 total cpu time spent up to now is 57.5 secs Computing kpt #: 220 total cpu time spent up to now is 57.7 secs Computing kpt #: 221 total cpu time spent up to now is 57.9 secs Computing kpt #: 222 total cpu time spent up to now is 58.1 secs Computing kpt #: 223 total cpu time spent up to now is 58.4 secs Computing kpt #: 224 total cpu time spent up to now is 58.6 secs Computing kpt #: 225 total cpu time spent up to now is 58.8 secs Computing kpt #: 226 total cpu time spent up to now is 59.0 secs Computing kpt #: 227 total cpu time spent up to now is 59.3 secs Computing kpt #: 228 total cpu time spent up to now is 59.5 secs Computing kpt #: 229 total cpu time spent up to now is 59.7 secs Computing kpt #: 230 total cpu time spent up to now is 59.9 secs Computing kpt #: 231 total cpu time spent up to now is 60.2 secs Computing kpt #: 232 total cpu time spent up to now is 60.4 secs Computing kpt #: 233 total cpu time spent up to now is 60.6 secs Computing kpt #: 234 total cpu time spent up to now is 60.9 secs Computing kpt #: 235 total cpu time spent up to now is 61.1 secs Computing kpt #: 236 total cpu time spent up to now is 61.3 secs Computing kpt #: 237 total cpu time spent up to now is 61.6 secs Computing kpt #: 238 total cpu time spent up to now is 61.8 secs Computing kpt #: 239 total cpu time spent up to now is 62.1 secs Computing kpt #: 240 total cpu time spent up to now is 62.4 secs Computing kpt #: 241 total cpu time spent up to now is 62.7 secs Computing kpt #: 242 total cpu time spent up to now is 63.0 secs Computing kpt #: 243 total cpu time spent up to now is 63.4 secs Computing kpt #: 244 total cpu time spent up to now is 63.7 secs Computing kpt #: 245 total cpu time spent up to now is 63.9 secs Computing kpt #: 246 total cpu time spent up to now is 64.2 secs Computing kpt #: 247 total cpu time spent up to now is 64.4 secs Computing kpt #: 248 total cpu time spent up to now is 64.7 secs Computing kpt #: 249 total cpu time spent up to now is 65.0 secs Computing kpt #: 250 total cpu time spent up to now is 65.2 secs Computing kpt #: 251 total cpu time spent up to now is 65.4 secs Computing kpt #: 252 total cpu time spent up to now is 65.7 secs Computing kpt #: 253 total cpu time spent up to now is 65.9 secs Computing kpt #: 254 total cpu time spent up to now is 66.1 secs Computing kpt #: 255 total cpu time spent up to now is 66.3 secs Computing kpt #: 256 total cpu time spent up to now is 66.6 secs Computing kpt #: 257 total cpu time spent up to now is 66.8 secs Computing kpt #: 258 total cpu time spent up to now is 67.0 secs Computing kpt #: 259 total cpu time spent up to now is 67.2 secs Computing kpt #: 260 total cpu time spent up to now is 67.5 secs Computing kpt #: 261 total cpu time spent up to now is 67.7 secs Computing kpt #: 262 total cpu time spent up to now is 67.9 secs Computing kpt #: 263 total cpu time spent up to now is 68.1 secs Computing kpt #: 264 total cpu time spent up to now is 68.3 secs Computing kpt #: 265 total cpu time spent up to now is 68.6 secs Computing kpt #: 266 total cpu time spent up to now is 68.8 secs Computing kpt #: 267 total cpu time spent up to now is 69.0 secs Computing kpt #: 268 total cpu time spent up to now is 69.3 secs Computing kpt #: 269 total cpu time spent up to now is 69.6 secs Computing kpt #: 270 total cpu time spent up to now is 69.9 secs Computing kpt #: 271 total cpu time spent up to now is 70.2 secs Computing kpt #: 272 total cpu time spent up to now is 70.5 secs Computing kpt #: 273 total cpu time spent up to now is 70.8 secs Computing kpt #: 274 total cpu time spent up to now is 71.1 secs Computing kpt #: 275 total cpu time spent up to now is 71.4 secs Computing kpt #: 276 total cpu time spent up to now is 71.7 secs Computing kpt #: 277 total cpu time spent up to now is 72.0 secs Computing kpt #: 278 total cpu time spent up to now is 72.2 secs Computing kpt #: 279 total cpu time spent up to now is 72.4 secs Computing kpt #: 280 total cpu time spent up to now is 72.7 secs Computing kpt #: 281 total cpu time spent up to now is 72.9 secs Computing kpt #: 282 total cpu time spent up to now is 73.1 secs Computing kpt #: 283 total cpu time spent up to now is 73.4 secs Computing kpt #: 284 total cpu time spent up to now is 73.6 secs Computing kpt #: 285 total cpu time spent up to now is 73.8 secs Computing kpt #: 286 total cpu time spent up to now is 74.1 secs Computing kpt #: 287 total cpu time spent up to now is 74.3 secs Computing kpt #: 288 total cpu time spent up to now is 74.5 secs Computing kpt #: 289 total cpu time spent up to now is 74.8 secs Computing kpt #: 290 total cpu time spent up to now is 75.0 secs Computing kpt #: 291 total cpu time spent up to now is 75.2 secs Computing kpt #: 292 total cpu time spent up to now is 75.4 secs Computing kpt #: 293 total cpu time spent up to now is 75.7 secs Computing kpt #: 294 total cpu time spent up to now is 75.9 secs Computing kpt #: 295 total cpu time spent up to now is 76.1 secs Computing kpt #: 296 total cpu time spent up to now is 76.3 secs Computing kpt #: 297 total cpu time spent up to now is 76.5 secs Computing kpt #: 298 total cpu time spent up to now is 76.8 secs Computing kpt #: 299 total cpu time spent up to now is 77.0 secs Computing kpt #: 300 total cpu time spent up to now is 77.2 secs Computing kpt #: 301 total cpu time spent up to now is 77.4 secs Computing kpt #: 302 total cpu time spent up to now is 77.7 secs Computing kpt #: 303 total cpu time spent up to now is 77.9 secs Computing kpt #: 304 total cpu time spent up to now is 78.1 secs Computing kpt #: 305 total cpu time spent up to now is 78.3 secs Computing kpt #: 306 total cpu time spent up to now is 78.5 secs Computing kpt #: 307 total cpu time spent up to now is 78.7 secs ethr = 2.50E-08, avg # of iterations = 18.0 total cpu time spent up to now is 78.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -22.5252 -22.5252 -17.3500 -17.3500 -16.7352 -16.7352 -16.7352 -16.7352 -6.1898 -6.1898 -5.9293 -5.9293 -5.9293 -5.9293 0.2899 0.2899 0.3045 0.3045 0.3045 0.3045 2.2168 2.2168 2.2168 2.2168 2.2465 2.2465 2.4115 2.4115 2.4806 2.4806 2.4806 2.4806 4.9834 4.9834 4.9834 4.9834 5.1400 5.1400 5.5889 5.5889 5.5889 5.5889 9.7227 9.7227 13.2625 13.2625 13.2625 13.2625 k = 0.0000 0.0125-0.0000 ( 2553 PWs) bands (ev): -22.5251 -22.5251 -17.3498 -17.3498 -16.7353 -16.7353 -16.7351 -16.7351 -6.1898 -6.1898 -5.9292 -5.9292 -5.9292 -5.9292 0.2897 0.2897 0.3039 0.3039 0.3047 0.3047 2.2161 2.2161 2.2164 2.2164 2.2460 2.2460 2.4104 2.4104 2.4788 2.4788 2.4800 2.4800 4.9837 4.9837 4.9844 4.9844 5.1407 5.1407 5.5889 5.5889 5.5911 5.5911 9.7257 9.7257 13.2639 13.2639 13.2642 13.2642 k = 0.0000 0.0250-0.0000 ( 2549 PWs) bands (ev): -22.5250 -22.5250 -17.3492 -17.3492 -16.7358 -16.7358 -16.7351 -16.7351 -6.1896 -6.1896 -5.9291 -5.9291 -5.9289 -5.9289 0.2887 0.2887 0.3024 0.3024 0.3051 0.3051 2.2142 2.2142 2.2150 2.2150 2.2443 2.2443 2.4070 2.4070 2.4738 2.4738 2.4784 2.4784 4.9847 4.9847 4.9876 4.9876 5.1427 5.1427 5.5890 5.5890 5.5976 5.5976 9.7345 9.7345 13.2680 13.2680 13.2693 13.2693 k = 0.0000 0.0375-0.0000 ( 2545 PWs) bands (ev): -22.5248 -22.5248 -17.3483 -17.3483 -16.7366 -16.7366 -16.7351 -16.7351 -6.1893 -6.1893 -5.9289 -5.9289 -5.9285 -5.9285 0.2860 0.2860 0.3008 0.3008 0.3059 0.3059 2.2109 2.2109 2.2128 2.2128 2.2416 2.2416 2.4009 2.4009 2.4659 2.4659 2.4758 2.4758 4.9863 4.9863 4.9928 4.9928 5.1461 5.1461 5.5890 5.5890 5.6083 5.6083 9.7491 9.7491 13.2748 13.2748 13.2777 13.2777 k = 0.0000 0.0500-0.0000 ( 2549 PWs) bands (ev): -22.5245 -22.5245 -17.3470 -17.3470 -16.7378 -16.7378 -16.7350 -16.7350 -6.1889 -6.1889 -5.9287 -5.9287 -5.9280 -5.9280 0.2808 0.2808 0.3002 0.3002 0.3069 0.3069 2.2063 2.2063 2.2096 2.2096 2.2379 2.2379 2.3917 2.3917 2.4559 2.4559 2.4722 2.4722 4.9884 4.9884 4.9999 4.9999 5.1508 5.1508 5.5892 5.5892 5.6229 5.6229 9.7696 9.7696 13.2843 13.2843 13.2894 13.2894 k = 0.0000 0.0625-0.0000 ( 2557 PWs) bands (ev): -22.5241 -22.5241 -17.3454 -17.3454 -16.7392 -16.7392 -16.7349 -16.7349 -6.1885 -6.1885 -5.9284 -5.9284 -5.9272 -5.9272 0.2729 0.2729 0.3006 0.3006 0.3082 0.3082 2.2003 2.2003 2.2055 2.2055 2.2332 2.2332 2.3784 2.3784 2.4451 2.4451 2.4677 2.4677 4.9909 4.9909 5.0089 5.0089 5.1569 5.1569 5.5893 5.5893 5.6413 5.6413 9.7958 9.7958 13.2964 13.2964 13.3043 13.3043 k = 0.0000 0.0750-0.0000 ( 2557 PWs) bands (ev): -22.5237 -22.5237 -17.3434 -17.3434 -16.7410 -16.7410 -16.7348 -16.7348 -6.1879 -6.1879 -5.9280 -5.9280 -5.9263 -5.9263 0.2627 0.2627 0.3018 0.3018 0.3098 0.3098 2.1929 2.1929 2.2002 2.2002 2.2276 2.2276 2.3606 2.3606 2.4343 2.4343 2.4624 2.4624 4.9937 4.9937 5.0198 5.0198 5.1645 5.1645 5.5895 5.5895 5.6633 5.6633 9.8277 9.8277 13.3111 13.3111 13.3223 13.3223 k = 0.0000 0.0875-0.0000 ( 2557 PWs) bands (ev): -22.5231 -22.5231 -17.3411 -17.3411 -16.7431 -16.7431 -16.7346 -16.7346 -6.1872 -6.1872 -5.9275 -5.9275 -5.9253 -5.9253 0.2505 0.2505 0.3035 0.3035 0.3117 0.3117 2.1841 2.1841 2.1938 2.1938 2.2212 2.2212 2.3382 2.3382 2.4242 2.4242 2.4565 2.4565 4.9967 4.9967 5.0323 5.0323 5.1736 5.1736 5.5897 5.5897 5.6884 5.6884 9.8652 9.8652 13.3283 13.3283 13.3432 13.3432 k = 0.0000 0.1000-0.0000 ( 2549 PWs) bands (ev): -22.5225 -22.5225 -17.3384 -17.3384 -16.7455 -16.7455 -16.7344 -16.7344 -6.1864 -6.1864 -5.9269 -5.9269 -5.9241 -5.9241 0.2364 0.2364 0.3057 0.3057 0.3138 0.3138 2.1740 2.1740 2.1861 2.1861 2.2143 2.2143 2.3116 2.3116 2.4148 2.4148 2.4500 2.4500 4.9998 4.9998 5.0464 5.0464 5.1842 5.1842 5.5901 5.5901 5.7162 5.7162 9.9083 9.9083 13.3480 13.3480 13.3669 13.3669 k = 0.0000 0.1125-0.0000 ( 2561 PWs) bands (ev): -22.5219 -22.5219 -17.3354 -17.3354 -16.7482 -16.7482 -16.7343 -16.7343 -6.1855 -6.1855 -5.9264 -5.9264 -5.9228 -5.9228 0.2206 0.2206 0.3082 0.3082 0.3162 0.3162 2.1624 2.1624 2.1769 2.1769 2.2069 2.2069 2.2815 2.2815 2.4059 2.4059 2.4431 2.4431 5.0029 5.0029 5.0619 5.0619 5.1961 5.1961 5.5903 5.5903 5.7464 5.7464 9.9567 9.9567 13.3699 13.3699 13.3931 13.3931 k = 0.0000 0.1250-0.0000 ( 2573 PWs) bands (ev): -22.5211 -22.5211 -17.3321 -17.3321 -16.7511 -16.7511 -16.7341 -16.7341 -6.1846 -6.1846 -5.9258 -5.9258 -5.9214 -5.9214 0.2032 0.2032 0.3111 0.3111 0.3189 0.3189 2.1495 2.1495 2.1662 2.1662 2.1993 2.1993 2.2485 2.2485 2.3974 2.3974 2.4358 2.4358 5.0058 5.0058 5.0787 5.0787 5.2094 5.2094 5.5907 5.5907 5.7786 5.7786 10.0104 10.0104 13.3940 13.3940 13.4215 13.4215 k = 0.0000 0.1375-0.0000 ( 2573 PWs) bands (ev): -22.5203 -22.5203 -17.3284 -17.3284 -16.7544 -16.7544 -16.7339 -16.7339 -6.1836 -6.1836 -5.9250 -5.9250 -5.9198 -5.9198 0.1845 0.1845 0.3143 0.3143 0.3218 0.3218 2.1353 2.1353 2.1540 2.1540 2.1914 2.1914 2.2132 2.2132 2.3891 2.3891 2.4283 2.4283 5.0087 5.0087 5.0966 5.0966 5.2241 5.2241 5.5911 5.5911 5.8125 5.8125 10.0691 10.0691 13.4201 13.4201 13.4519 13.4519 k = 0.0000 0.1500-0.0000 ( 2573 PWs) bands (ev): -22.5195 -22.5195 -17.3245 -17.3245 -16.7579 -16.7579 -16.7336 -16.7336 -6.1825 -6.1825 -5.9243 -5.9243 -5.9181 -5.9181 0.1645 0.1645 0.3177 0.3177 0.3249 0.3249 2.1198 2.1198 2.1404 2.1404 2.1762 2.1762 2.1833 2.1833 2.3811 2.3811 2.4207 2.4207 5.0114 5.0114 5.1155 5.1155 5.2399 5.2399 5.5916 5.5916 5.8477 5.8477 10.1329 10.1329 13.4482 13.4482 13.4840 13.4840 k = 0.0000 0.1625-0.0000 ( 2573 PWs) bands (ev): -22.5186 -22.5186 -17.3204 -17.3204 -16.7616 -16.7616 -16.7334 -16.7334 -6.1813 -6.1813 -5.9234 -5.9234 -5.9164 -5.9164 0.1433 0.1433 0.3215 0.3215 0.3283 0.3283 2.1032 2.1032 2.1254 2.1254 2.1379 2.1379 2.1751 2.1751 2.3732 2.3732 2.4131 2.4131 5.0139 5.0139 5.1353 5.1353 5.2567 5.2567 5.5921 5.5921 5.8839 5.8839 10.2014 10.2014 13.4781 13.4781 13.5173 13.5173 k = 0.0000 0.1750-0.0000 ( 2577 PWs) bands (ev): -22.5176 -22.5176 -17.3159 -17.3159 -16.7656 -16.7656 -16.7331 -16.7331 -6.1801 -6.1801 -5.9226 -5.9226 -5.9145 -5.9145 0.1211 0.1211 0.3254 0.3254 0.3319 0.3319 2.0854 2.0854 2.0988 2.0988 2.1093 2.1093 2.1667 2.1667 2.3656 2.3656 2.4055 2.4055 5.0162 5.0162 5.1558 5.1558 5.2744 5.2744 5.5927 5.5927 5.9206 5.9206 10.2745 10.2745 13.5096 13.5096 13.5514 13.5514 k = 0.0000 0.1875-0.0000 ( 2577 PWs) bands (ev): -22.5166 -22.5166 -17.3113 -17.3113 -16.7697 -16.7697 -16.7329 -16.7329 -6.1788 -6.1788 -5.9217 -5.9217 -5.9126 -5.9126 0.0980 0.0980 0.3296 0.3296 0.3357 0.3357 2.0584 2.0584 2.0675 2.0675 2.0921 2.0921 2.1582 2.1582 2.3581 2.3581 2.3979 2.3979 5.0184 5.0184 5.1768 5.1768 5.2928 5.2928 5.5934 5.5934 5.9576 5.9576 10.3520 10.3520 13.5425 13.5425 13.5859 13.5859 k = 0.0000 0.2000-0.0000 ( 2577 PWs) bands (ev): -22.5156 -22.5156 -17.3064 -17.3064 -16.7741 -16.7741 -16.7326 -16.7326 -6.1775 -6.1775 -5.9207 -5.9207 -5.9106 -5.9106 0.0743 0.0743 0.3341 0.3341 0.3397 0.3397 2.0186 2.0186 2.0478 2.0478 2.0741 2.0741 2.1495 2.1495 2.3509 2.3509 2.3904 2.3904 5.0205 5.0205 5.1983 5.1983 5.3118 5.3118 5.5942 5.5942 5.9946 5.9946 10.4337 10.4337 13.5767 13.5767 13.6200 13.6200 k = 0.0000 0.2125-0.0000 ( 2577 PWs) bands (ev): -22.5145 -22.5145 -17.3013 -17.3013 -16.7787 -16.7787 -16.7323 -16.7323 -6.1761 -6.1761 -5.9197 -5.9197 -5.9085 -5.9085 0.0499 0.0499 0.3387 0.3387 0.3439 0.3439 1.9787 1.9787 2.0278 2.0278 2.0554 2.0554 2.1408 2.1408 2.3438 2.3438 2.3831 2.3831 5.0223 5.0223 5.2199 5.2199 5.3310 5.3310 5.5950 5.5950 6.0315 6.0315 10.5194 10.5194 13.6119 13.6119 13.6533 13.6533 k = 0.0000 0.2250-0.0000 ( 2577 PWs) bands (ev): -22.5134 -22.5134 -17.2961 -17.2961 -16.7834 -16.7834 -16.7320 -16.7320 -6.1748 -6.1748 -5.9187 -5.9187 -5.9064 -5.9064 0.0251 0.0251 0.3435 0.3435 0.3482 0.3482 1.9391 1.9391 2.0072 2.0072 2.0361 2.0361 2.1319 2.1319 2.3370 2.3370 2.3760 2.3760 5.0240 5.0240 5.2417 5.2417 5.3505 5.3505 5.5960 5.5960 6.0678 6.0678 10.6087 10.6087 13.6480 13.6480 13.6850 13.6850 k = 0.0000 0.2375-0.0000 ( 2561 PWs) bands (ev): -22.5123 -22.5123 -17.2907 -17.2907 -16.7882 -16.7882 -16.7317 -16.7317 -6.1734 -6.1734 -5.9176 -5.9176 -5.9043 -5.9043 0.0002 0.0002 0.3485 0.3485 0.3526 0.3526 1.9001 1.9001 1.9864 1.9864 2.0164 2.0164 2.1230 2.1230 2.3304 2.3304 2.3691 2.3691 5.0257 5.0257 5.2637 5.2637 5.3701 5.3701 5.5973 5.5973 6.1034 6.1034 10.7015 10.7015 13.6848 13.6848 13.7144 13.7144 k = 0.0000 0.2500-0.0000 ( 2561 PWs) bands (ev): -22.5112 -22.5112 -17.2852 -17.2852 -16.7932 -16.7932 -16.7314 -16.7314 -6.1720 -6.1720 -5.9166 -5.9166 -5.9021 -5.9021 -0.0250 -0.0250 0.3536 0.3536 0.3571 0.3571 1.8618 1.8618 1.9653 1.9653 1.9965 1.9965 2.1141 2.1141 2.3240 2.3240 2.3624 2.3624 5.0272 5.0272 5.2854 5.2854 5.3894 5.3894 5.5986 5.5986 6.1381 6.1381 10.7975 10.7975 13.7221 13.7221 13.7407 13.7407 k = 0.0000 0.2625-0.0000 ( 2561 PWs) bands (ev): -22.5101 -22.5101 -17.2795 -17.2795 -16.7983 -16.7983 -16.7311 -16.7311 -6.1706 -6.1706 -5.9156 -5.9156 -5.9000 -5.9000 -0.0500 -0.0500 0.3588 0.3588 0.3618 0.3618 1.8245 1.8245 1.9442 1.9442 1.9764 1.9764 2.1053 2.1053 2.3178 2.3178 2.3559 2.3559 5.0286 5.0286 5.3068 5.3068 5.4084 5.4084 5.6002 5.6002 6.1718 6.1718 10.8964 10.8964 13.7595 13.7595 13.7633 13.7633 k = 0.0000 0.2750-0.0000 ( 2569 PWs) bands (ev): -22.5091 -22.5091 -17.2739 -17.2739 -16.8034 -16.8034 -16.7308 -16.7308 -6.1692 -6.1692 -5.9145 -5.9145 -5.8979 -5.8979 -0.0749 -0.0749 0.3640 0.3640 0.3664 0.3664 1.7883 1.7883 1.9231 1.9231 1.9564 1.9564 2.0966 2.0966 2.3118 2.3118 2.3496 2.3496 5.0299 5.0299 5.3279 5.3279 5.4268 5.4268 5.6021 5.6021 6.2044 6.2044 10.9979 10.9979 13.7813 13.7813 13.7970 13.7970 k = 0.0000 0.2875-0.0000 ( 2585 PWs) bands (ev): -22.5080 -22.5080 -17.2682 -17.2682 -16.8086 -16.8086 -16.7305 -16.7305 -6.1679 -6.1679 -5.9135 -5.9135 -5.8958 -5.8958 -0.0994 -0.0994 0.3693 0.3693 0.3711 0.3711 1.7534 1.7534 1.9022 1.9022 1.9366 1.9366 2.0880 2.0880 2.3061 2.3061 2.3435 2.3435 5.0311 5.0311 5.3484 5.3484 5.4444 5.4444 5.6042 5.6042 6.2356 6.2356 11.1019 11.1019 13.7939 13.7939 13.8342 13.8342 k = 0.0000 0.3000-0.0000 ( 2593 PWs) bands (ev): -22.5069 -22.5069 -17.2624 -17.2624 -16.8138 -16.8138 -16.7302 -16.7302 -6.1666 -6.1666 -5.9125 -5.9125 -5.8937 -5.8937 -0.1234 -0.1234 0.3746 0.3746 0.3758 0.3758 1.7199 1.7199 1.8818 1.8818 1.9171 1.9171 2.0796 2.0796 2.3006 2.3006 2.3378 2.3378 5.0322 5.0322 5.3684 5.3684 5.4611 5.4611 5.6069 5.6069 6.2654 6.2654 11.2079 11.2079 13.8006 13.8006 13.8709 13.8709 k = 0.0000 0.3125-0.0000 ( 2601 PWs) bands (ev): -22.5059 -22.5059 -17.2568 -17.2568 -16.8190 -16.8190 -16.7300 -16.7300 -6.1654 -6.1654 -5.9115 -5.9115 -5.8917 -5.8917 -0.1467 -0.1467 0.3798 0.3798 0.3804 0.3804 1.6880 1.6880 1.8618 1.8618 1.8981 1.8981 2.0715 2.0715 2.2954 2.2954 2.3323 2.3323 5.0333 5.0333 5.3876 5.3876 5.4767 5.4767 5.6101 5.6101 6.2937 6.2937 11.3157 11.3157 13.8008 13.8008 13.9070 13.9070 k = 0.0000 0.3250-0.0000 ( 2601 PWs) bands (ev): -22.5049 -22.5049 -17.2511 -17.2511 -16.8241 -16.8241 -16.7297 -16.7297 -6.1641 -6.1641 -5.9105 -5.9105 -5.8897 -5.8897 -0.1692 -0.1692 0.3850 0.3850 0.3850 0.3850 1.6577 1.6577 1.8424 1.8424 1.8796 1.8796 2.0636 2.0636 2.2904 2.2904 2.3270 2.3270 5.0343 5.0343 5.4062 5.4062 5.4909 5.4909 5.6140 5.6140 6.3205 6.3205 11.4250 11.4250 13.7940 13.7940 13.9421 13.9421 k = 0.0000 0.3375-0.0000 ( 2601 PWs) bands (ev): -22.5039 -22.5039 -17.2456 -17.2456 -16.8292 -16.8292 -16.7294 -16.7294 -6.1629 -6.1629 -5.9096 -5.9096 -5.8878 -5.8878 -0.1908 -0.1908 0.3895 0.3895 0.3901 0.3901 1.6291 1.6291 1.8238 1.8238 1.8618 1.8618 2.0561 2.0561 2.2857 2.2857 2.3221 2.3221 5.0352 5.0352 5.4238 5.4238 5.5037 5.5037 5.6185 5.6185 6.3456 6.3456 11.5355 11.5355 13.7799 13.7799 13.9760 13.9760 k = 0.0000 0.3500-0.0000 ( 2601 PWs) bands (ev): -22.5030 -22.5030 -17.2403 -17.2403 -16.8341 -16.8341 -16.7292 -16.7292 -6.1618 -6.1618 -5.9087 -5.9087 -5.8860 -5.8860 -0.2113 -0.2113 0.3939 0.3939 0.3951 0.3951 1.6024 1.6024 1.8061 1.8061 1.8449 1.8449 2.0490 2.0490 2.2813 2.2813 2.3175 2.3175 5.0361 5.0361 5.4405 5.4405 5.5149 5.5149 5.6238 5.6238 6.3690 6.3690 11.6468 11.6468 13.7584 13.7584 14.0085 14.0085 k = 0.0000 0.3625-0.0000 ( 2597 PWs) bands (ev): -22.5022 -22.5022 -17.2351 -17.2351 -16.8388 -16.8388 -16.7289 -16.7289 -6.1607 -6.1607 -5.9078 -5.9078 -5.8843 -5.8843 -0.2306 -0.2306 0.3981 0.3981 0.3999 0.3999 1.5776 1.5776 1.7893 1.7893 1.8289 1.8289 2.0423 2.0423 2.2772 2.2772 2.3131 2.3131 5.0369 5.0369 5.4562 5.4562 5.5244 5.5244 5.6297 5.6297 6.3907 6.3907 11.7586 11.7586 13.7294 13.7294 14.0394 14.0394 k = 0.0000 0.3750-0.0000 ( 2585 PWs) bands (ev): -22.5013 -22.5013 -17.2301 -17.2301 -16.8433 -16.8433 -16.7287 -16.7287 -6.1597 -6.1597 -5.9070 -5.9070 -5.8827 -5.8827 -0.2486 -0.2486 0.4021 0.4021 0.4044 0.4044 1.5548 1.5548 1.7735 1.7735 1.8139 1.8139 2.0360 2.0360 2.2734 2.2734 2.3092 2.3092 5.0377 5.0377 5.4707 5.4707 5.5323 5.5323 5.6362 5.6362 6.4107 6.4107 11.8707 11.8707 13.6930 13.6930 14.0685 14.0685 k = 0.0000 0.3875-0.0000 ( 2585 PWs) bands (ev): -22.5006 -22.5006 -17.2255 -17.2255 -16.8476 -16.8476 -16.7285 -16.7285 -6.1588 -6.1588 -5.9062 -5.9062 -5.8812 -5.8812 -0.2653 -0.2653 0.4058 0.4058 0.4087 0.4087 1.5340 1.5340 1.7590 1.7590 1.8000 1.8000 2.0303 2.0303 2.2700 2.2700 2.3055 2.3055 5.0383 5.0383 5.4841 5.4841 5.5387 5.5387 5.6430 5.6430 6.4288 6.4288 11.9825 11.9825 13.6495 13.6495 14.0954 14.0954 k = 0.0000 0.4000-0.0000 ( 2593 PWs) bands (ev): -22.4999 -22.4999 -17.2211 -17.2211 -16.8516 -16.8516 -16.7283 -16.7283 -6.1580 -6.1580 -5.9055 -5.9055 -5.8799 -5.8799 -0.2804 -0.2804 0.4093 0.4093 0.4127 0.4127 1.5152 1.5152 1.7456 1.7456 1.7873 1.7873 2.0250 2.0250 2.2668 2.2668 2.3022 2.3022 5.0388 5.0388 5.4961 5.4961 5.5437 5.5437 5.6499 5.6499 6.4451 6.4451 12.0937 12.0937 13.5993 13.5993 14.1202 14.1202 k = 0.0000 0.4125-0.0000 ( 2585 PWs) bands (ev): -22.4993 -22.4993 -17.2172 -17.2172 -16.8553 -16.8553 -16.7281 -16.7281 -6.1572 -6.1572 -5.9049 -5.9049 -5.8787 -5.8787 -0.2940 -0.2940 0.4124 0.4124 0.4163 0.4163 1.4986 1.4986 1.7337 1.7337 1.7759 1.7759 2.0203 2.0203 2.2640 2.2640 2.2993 2.2993 5.0393 5.0393 5.5070 5.5070 5.5478 5.5478 5.6566 5.6566 6.4595 6.4595 12.2039 12.2039 13.5426 13.5426 14.1425 14.1425 k = 0.0000 0.4250-0.0000 ( 2593 PWs) bands (ev): -22.4988 -22.4988 -17.2136 -17.2136 -16.8585 -16.8585 -16.7280 -16.7280 -6.1566 -6.1566 -5.9044 -5.9044 -5.8776 -5.8776 -0.3059 -0.3059 0.4152 0.4152 0.4195 0.4195 1.4841 1.4841 1.7232 1.7232 1.7659 1.7659 2.0161 2.0161 2.2616 2.2616 2.2967 2.2967 5.0398 5.0398 5.5164 5.5164 5.5510 5.5510 5.6628 5.6628 6.4720 6.4720 12.3125 12.3125 13.4802 13.4802 14.1621 14.1621 k = 0.0000 0.4375-0.0000 ( 2593 PWs) bands (ev): -22.4983 -22.4983 -17.2105 -17.2105 -16.8614 -16.8614 -16.7279 -16.7279 -6.1560 -6.1560 -5.9039 -5.9039 -5.8767 -5.8767 -0.3161 -0.3161 0.4177 0.4177 0.4223 0.4223 1.4718 1.4718 1.7141 1.7141 1.7573 1.7573 2.0126 2.0126 2.2595 2.2595 2.2945 2.2945 5.0401 5.0401 5.5245 5.5245 5.5534 5.5534 5.6684 5.6684 6.4826 6.4826 12.4188 12.4188 13.4128 13.4128 14.1790 14.1790 k = 0.0000 0.4500-0.0000 ( 2581 PWs) bands (ev): -22.4979 -22.4979 -17.2079 -17.2079 -16.8638 -16.8638 -16.7278 -16.7278 -6.1555 -6.1555 -5.9035 -5.9035 -5.8759 -5.8759 -0.3244 -0.3244 0.4197 0.4197 0.4246 0.4246 1.4617 1.4617 1.7066 1.7066 1.7502 1.7502 2.0097 2.0097 2.2577 2.2577 2.2927 2.2927 5.0404 5.0404 5.5312 5.5312 5.5552 5.5552 5.6732 5.6732 6.4914 6.4914 12.5219 12.5219 13.3415 13.3415 14.1931 14.1931 k = 0.0000 0.4625-0.0000 ( 2581 PWs) bands (ev): -22.4976 -22.4976 -17.2059 -17.2059 -16.8657 -16.8657 -16.7277 -16.7277 -6.1552 -6.1552 -5.9032 -5.9032 -5.8754 -5.8754 -0.3310 -0.3310 0.4213 0.4213 0.4265 0.4265 1.4538 1.4538 1.7008 1.7008 1.7446 1.7446 2.0075 2.0075 2.2564 2.2564 2.2913 2.2913 5.0407 5.0407 5.5364 5.5364 5.5566 5.5566 5.6770 5.6770 6.4982 6.4982 12.6198 12.6198 13.2681 13.2681 14.2041 14.2041 k = 0.0000 0.4750-0.0000 ( 2581 PWs) bands (ev): -22.4974 -22.4974 -17.2044 -17.2044 -16.8670 -16.8670 -16.7276 -16.7276 -6.1549 -6.1549 -5.9030 -5.9030 -5.8749 -5.8749 -0.3357 -0.3357 0.4224 0.4224 0.4278 0.4278 1.4481 1.4481 1.6965 1.6965 1.7406 1.7406 2.0058 2.0058 2.2554 2.2554 2.2903 2.2903 5.0409 5.0409 5.5401 5.5401 5.5575 5.5575 5.6798 5.6798 6.5031 6.5031 12.7091 12.7091 13.1964 13.1964 14.2120 14.2120 k = 0.0000 0.4875-0.0000 ( 2589 PWs) bands (ev): -22.4973 -22.4973 -17.2035 -17.2035 -16.8679 -16.8679 -16.7276 -16.7276 -6.1548 -6.1548 -5.9028 -5.9028 -5.8747 -5.8747 -0.3386 -0.3386 0.4231 0.4231 0.4286 0.4286 1.4447 1.4447 1.6940 1.6940 1.7381 1.7381 2.0048 2.0048 2.2548 2.2548 2.2897 2.2897 5.0409 5.0409 5.5423 5.5423 5.5580 5.5580 5.6815 5.6815 6.5060 6.5060 12.7801 12.7801 13.1358 13.1358 14.2168 14.2168 k = 0.0000 0.5000-0.0000 ( 2594 PWs) bands (ev): -22.4972 -22.4972 -17.2032 -17.2032 -16.8682 -16.8682 -16.7276 -16.7276 -6.1547 -6.1547 -5.9028 -5.9028 -5.8746 -5.8746 -0.3396 -0.3396 0.4234 0.4234 0.4289 0.4289 1.4436 1.4436 1.6931 1.6931 1.7373 1.7373 2.0045 2.0045 2.2547 2.2547 2.2895 2.2895 5.0409 5.0409 5.5431 5.5431 5.5582 5.5582 5.6820 5.6820 6.5069 6.5069 12.8102 12.8102 13.1092 13.1092 14.2184 14.2184 k = 0.0000 0.5000-0.0000 ( 2594 PWs) bands (ev): -22.4972 -22.4972 -17.2032 -17.2032 -16.8682 -16.8682 -16.7276 -16.7276 -6.1547 -6.1547 -5.9028 -5.9028 -5.8746 -5.8746 -0.3396 -0.3396 0.4234 0.4234 0.4289 0.4289 1.4436 1.4436 1.6931 1.6931 1.7373 1.7373 2.0045 2.0045 2.2547 2.2547 2.2895 2.2895 5.0409 5.0409 5.5431 5.5431 5.5582 5.5582 5.6820 5.6820 6.5069 6.5069 12.8102 12.8102 13.1092 13.1092 14.2184 14.2184 k = 0.0125 0.5000-0.0000 ( 2586 PWs) bands (ev): -22.4972 -22.4972 -17.2030 -17.2030 -16.8682 -16.8682 -16.7277 -16.7277 -6.1548 -6.1548 -5.9029 -5.9029 -5.8747 -5.8747 -0.3403 -0.3403 0.4233 0.4233 0.4288 0.4288 1.4389 1.4389 1.6941 1.6941 1.7377 1.7377 2.0078 2.0078 2.2536 2.2536 2.2884 2.2884 5.0420 5.0420 5.5433 5.5433 5.5594 5.5594 5.6826 5.6826 6.5082 6.5082 12.8112 12.8112 13.1110 13.1110 14.2199 14.2199 k = 0.0250 0.5000-0.0000 ( 2580 PWs) bands (ev): -22.4971 -22.4971 -17.2022 -17.2022 -16.8683 -16.8683 -16.7280 -16.7280 -6.1550 -6.1550 -5.9032 -5.9032 -5.8748 -5.8748 -0.3426 -0.3426 0.4228 0.4228 0.4291 0.4291 1.4254 1.4254 1.6965 1.6965 1.7389 1.7389 2.0173 2.0173 2.2506 2.2506 2.2851 2.2851 5.0449 5.0449 5.5438 5.5438 5.5631 5.5631 5.6841 5.6841 6.5120 6.5120 12.8142 12.8142 13.1165 13.1165 14.2241 14.2241 k = 0.0375 0.5000-0.0000 ( 2580 PWs) bands (ev): -22.4969 -22.4969 -17.2010 -17.2010 -16.8684 -16.8684 -16.7286 -16.7286 -6.1555 -6.1555 -5.9038 -5.9038 -5.8751 -5.8751 -0.3465 -0.3465 0.4213 0.4213 0.4302 0.4302 1.4045 1.4045 1.6992 1.6992 1.7412 1.7412 2.0327 2.0327 2.2455 2.2455 2.2797 2.2797 5.0497 5.0497 5.5445 5.5445 5.5690 5.5690 5.6867 5.6867 6.5184 6.5184 12.8191 12.8191 13.1257 13.1257 14.2313 14.2313 k = 0.0500 0.5000-0.0000 ( 2580 PWs) bands (ev): -22.4967 -22.4967 -17.1993 -17.1993 -16.8686 -16.8686 -16.7294 -16.7294 -6.1561 -6.1561 -5.9045 -5.9045 -5.8755 -5.8755 -0.3518 -0.3518 0.4187 0.4187 0.4323 0.4323 1.3779 1.3779 1.7012 1.7012 1.7446 1.7446 2.0530 2.0530 2.2385 2.2385 2.2722 2.2722 5.0564 5.0564 5.5455 5.5455 5.5769 5.5769 5.6904 5.6904 6.5274 6.5274 12.8260 12.8260 13.1386 13.1386 14.2412 14.2412 k = 0.0625 0.5000-0.0000 ( 2584 PWs) bands (ev): -22.4965 -22.4965 -17.1971 -17.1971 -16.8689 -16.8689 -16.7304 -16.7304 -6.1569 -6.1569 -5.9056 -5.9056 -5.8760 -5.8760 -0.3587 -0.3587 0.4150 0.4150 0.4353 0.4353 1.3472 1.3472 1.7019 1.7019 1.7492 1.7492 2.0774 2.0774 2.2297 2.2297 2.2628 2.2628 5.0647 5.0647 5.5467 5.5467 5.5864 5.5864 5.6955 5.6955 6.5390 6.5390 12.8349 12.8349 13.1550 13.1550 14.2540 14.2540 k = 0.0750 0.5000-0.0000 ( 2588 PWs) bands (ev): -22.4962 -22.4962 -17.1944 -17.1944 -16.8692 -16.8692 -16.7316 -16.7316 -6.1579 -6.1579 -5.9069 -5.9069 -5.8765 -5.8765 -0.3672 -0.3672 0.4106 0.4106 0.4390 0.4390 1.3134 1.3134 1.7012 1.7012 1.7547 1.7547 2.1049 2.1049 2.2192 2.2192 2.2517 2.2517 5.0748 5.0748 5.5480 5.5480 5.5968 5.5968 5.7021 5.7021 6.5535 6.5535 12.8457 12.8457 13.1750 13.1750 14.2696 14.2696 k = 0.0875 0.5000-0.0000 ( 2584 PWs) bands (ev): -22.4958 -22.4958 -17.1913 -17.1913 -16.8696 -16.8696 -16.7331 -16.7331 -6.1590 -6.1590 -5.9084 -5.9084 -5.8770 -5.8770 -0.3771 -0.3771 0.4054 0.4054 0.4435 0.4435 1.2775 1.2775 1.6995 1.6995 1.7607 1.7607 2.1347 2.1347 2.2073 2.2073 2.2390 2.2390 5.0865 5.0865 5.5496 5.5496 5.6078 5.6078 5.7104 5.7104 6.5707 6.5707 12.8585 12.8585 13.1985 13.1985 14.2879 14.2879 k = 0.1000 0.5000-0.0000 ( 2588 PWs) bands (ev): -22.4954 -22.4954 -17.1877 -17.1877 -16.8700 -16.8700 -16.7348 -16.7348 -6.1603 -6.1603 -5.9103 -5.9103 -5.8775 -5.8775 -0.3885 -0.3885 0.3995 0.3995 0.4486 0.4486 1.2402 1.2402 1.6968 1.6968 1.7672 1.7672 2.1655 2.1655 2.1944 2.1944 2.2251 2.2251 5.0996 5.0996 5.5513 5.5513 5.6188 5.6188 5.7205 5.7205 6.5908 6.5908 12.8731 12.8731 13.2255 13.2255 14.3090 14.3090 k = 0.1125 0.5000-0.0000 ( 2584 PWs) bands (ev): -22.4949 -22.4949 -17.1837 -17.1837 -16.8704 -16.8704 -16.7367 -16.7367 -6.1618 -6.1618 -5.9124 -5.9124 -5.8780 -5.8780 -0.4014 -0.4014 0.3931 0.3931 0.4545 0.4545 1.2020 1.2020 1.6935 1.6935 1.7740 1.7740 2.1767 2.1767 2.1990 2.1990 2.2119 2.2119 5.1141 5.1141 5.5531 5.5531 5.6294 5.6294 5.7322 5.7322 6.6139 6.6139 12.8897 12.8897 13.2558 13.2558 14.3328 14.3328 k = 0.1250 0.5000-0.0000 ( 2588 PWs) bands (ev): -22.4944 -22.4944 -17.1792 -17.1792 -16.8709 -16.8709 -16.7389 -16.7389 -6.1634 -6.1634 -5.9149 -5.9149 -5.8783 -5.8783 -0.4158 -0.4158 0.3861 0.3861 0.4610 0.4610 1.1632 1.1632 1.6895 1.6895 1.7811 1.7811 2.1613 2.1613 2.1928 2.1928 2.2344 2.2344 5.1298 5.1298 5.5550 5.5550 5.6395 5.6395 5.7455 5.7455 6.6398 6.6398 12.9080 12.9080 13.2895 13.2895 14.3592 14.3592 k = 0.1375 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4938 -22.4938 -17.1743 -17.1743 -16.8715 -16.8715 -16.7412 -16.7412 -6.1652 -6.1652 -5.9176 -5.9176 -5.8786 -5.8786 -0.4314 -0.4314 0.3787 0.3787 0.4682 0.4682 1.1242 1.1242 1.6851 1.6851 1.7884 1.7884 2.1437 2.1437 2.1769 2.1769 2.2675 2.2675 5.1466 5.1466 5.5570 5.5570 5.6492 5.6492 5.7599 5.7599 6.6686 6.6686 12.9282 12.9282 13.3263 13.3263 14.3882 14.3882 k = 0.1500 0.5000-0.0000 ( 2570 PWs) bands (ev): -22.4932 -22.4932 -17.1690 -17.1690 -16.8720 -16.8720 -16.7439 -16.7439 -6.1671 -6.1671 -5.9206 -5.9206 -5.8787 -5.8787 -0.4485 -0.4485 0.3709 0.3709 0.4761 0.4761 1.0852 1.0852 1.6802 1.6802 1.7959 1.7959 2.1246 2.1246 2.1607 2.1607 2.3008 2.3008 5.1644 5.1644 5.5590 5.5590 5.6584 5.6584 5.7749 5.7749 6.7002 6.7002 12.9501 12.9501 13.3662 13.3662 14.4198 14.4198 k = 0.1625 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4926 -22.4926 -17.1633 -17.1633 -16.8727 -16.8727 -16.7467 -16.7467 -6.1692 -6.1692 -5.9239 -5.9239 -5.8788 -5.8788 -0.4668 -0.4668 0.3629 0.3629 0.4845 0.4845 1.0464 1.0464 1.6750 1.6750 1.8037 1.8037 2.1039 2.1039 2.1447 2.1447 2.3340 2.3340 5.1828 5.1828 5.5610 5.5610 5.6674 5.6674 5.7901 5.7901 6.7344 6.7344 12.9737 12.9737 13.4091 13.4091 14.4537 14.4537 k = 0.1750 0.5000-0.0000 ( 2574 PWs) bands (ev): -22.4919 -22.4919 -17.1572 -17.1572 -16.8733 -16.8733 -16.7498 -16.7498 -6.1714 -6.1714 -5.9273 -5.9273 -5.8788 -5.8788 -0.4862 -0.4862 0.3546 0.3546 0.4935 0.4935 1.0081 1.0081 1.6694 1.6694 1.8116 1.8116 2.0819 2.0819 2.1293 2.1293 2.3666 2.3666 5.2020 5.2020 5.5631 5.5631 5.6763 5.6763 5.8052 5.8052 6.7710 6.7710 12.9990 12.9990 13.4548 13.4548 14.4901 14.4901 k = 0.1875 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4912 -22.4912 -17.1508 -17.1508 -16.8740 -16.8740 -16.7532 -16.7532 -6.1738 -6.1738 -5.9310 -5.9310 -5.8787 -5.8787 -0.5068 -0.5068 0.3462 0.3462 0.5031 0.5031 0.9703 0.9703 1.6636 1.6636 1.8197 1.8197 2.0586 2.0586 2.1145 2.1145 2.3985 2.3985 5.2216 5.2216 5.5651 5.5651 5.6851 5.6851 5.8198 5.8198 6.8098 6.8098 13.0257 13.0257 13.5032 13.5032 14.5287 14.5287 k = 0.2000 0.5000-0.0000 ( 2582 PWs) bands (ev): -22.4905 -22.4905 -17.1440 -17.1440 -16.8747 -16.8747 -16.7568 -16.7568 -6.1762 -6.1762 -5.9348 -5.9348 -5.8784 -5.8784 -0.5283 -0.5283 0.3378 0.3378 0.5133 0.5133 0.9332 0.9332 1.6576 1.6576 1.8279 1.8279 2.0343 2.0343 2.1004 2.1004 2.4296 2.4296 5.2416 5.2416 5.5670 5.5670 5.6941 5.6941 5.8338 5.8338 6.8504 6.8504 13.0539 13.0539 13.5541 13.5541 14.5694 14.5694 k = 0.2125 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4897 -22.4897 -17.1369 -17.1369 -16.8754 -16.8754 -16.7606 -16.7606 -6.1788 -6.1788 -5.9388 -5.9388 -5.8781 -5.8781 -0.5506 -0.5506 0.3295 0.3295 0.5240 0.5240 0.8969 0.8969 1.6514 1.6514 1.8362 1.8362 2.0092 2.0092 2.0872 2.0872 2.4597 2.4597 5.2619 5.2619 5.5690 5.5690 5.7032 5.7032 5.8470 5.8470 6.8925 6.8925 13.0835 13.0835 13.6075 13.6075 14.6121 14.6121 k = 0.2250 0.5000-0.0000 ( 2576 PWs) bands (ev): -22.4890 -22.4890 -17.1294 -17.1294 -16.8761 -16.8761 -16.7646 -16.7646 -6.1814 -6.1814 -5.9429 -5.9429 -5.8777 -5.8777 -0.5737 -0.5737 0.3212 0.3212 0.5353 0.5353 0.8615 0.8615 1.6451 1.6451 1.8445 1.8445 1.9834 1.9834 2.0747 2.0747 2.4888 2.4888 5.2823 5.2823 5.5709 5.5709 5.7126 5.7126 5.8593 5.8593 6.9359 6.9359 13.1142 13.1142 13.6630 13.6630 14.6568 14.6568 k = 0.2375 0.5000-0.0000 ( 2580 PWs) bands (ev): -22.4882 -22.4882 -17.1217 -17.1217 -16.8769 -16.8769 -16.7690 -16.7690 -6.1841 -6.1841 -5.9470 -5.9470 -5.8772 -5.8772 -0.5973 -0.5973 0.3131 0.3131 0.5469 0.5469 0.8271 0.8271 1.6387 1.6387 1.8528 1.8528 1.9572 1.9572 2.0631 2.0631 2.5168 2.5168 5.3026 5.3026 5.5727 5.5727 5.7221 5.7221 5.8707 5.8707 6.9800 6.9800 13.1460 13.1460 13.7205 13.7205 14.7030 14.7030 k = 0.2500 0.5000-0.0000 ( 2590 PWs) bands (ev): -22.4875 -22.4875 -17.1137 -17.1137 -16.8776 -16.8776 -16.7735 -16.7735 -6.1869 -6.1869 -5.9512 -5.9512 -5.8767 -5.8767 -0.6213 -0.6213 0.3052 0.3052 0.5590 0.5590 0.7939 0.7939 1.6322 1.6322 1.8609 1.8609 1.9307 1.9307 2.0523 2.0523 2.5436 2.5436 5.3227 5.3227 5.5745 5.5745 5.7316 5.7316 5.8811 5.8811 7.0245 7.0245 13.1786 13.1786 13.7798 13.7798 14.7508 14.7508 k = 0.2625 0.5000-0.0000 ( 2582 PWs) bands (ev): -22.4867 -22.4867 -17.1055 -17.1055 -16.8784 -16.8784 -16.7783 -16.7783 -6.1897 -6.1897 -5.9553 -5.9553 -5.8761 -5.8761 -0.6455 -0.6455 0.2976 0.2976 0.5715 0.5715 0.7618 0.7618 1.6258 1.6258 1.8685 1.8685 1.9044 1.9044 2.0423 2.0423 2.5692 2.5692 5.3425 5.3425 5.5765 5.5765 5.7414 5.7414 5.8908 5.8908 7.0692 7.0692 13.2120 13.2120 13.8407 13.8407 14.7998 14.7998 k = 0.2750 0.5000-0.0000 ( 2582 PWs) bands (ev): -22.4859 -22.4859 -17.0971 -17.0971 -16.8791 -16.8791 -16.7833 -16.7833 -6.1925 -6.1925 -5.9595 -5.9595 -5.8754 -5.8754 -0.6698 -0.6698 0.2902 0.2902 0.5844 0.5844 0.7309 0.7309 1.6194 1.6194 1.8701 1.8701 1.8839 1.8839 2.0333 2.0333 2.5934 2.5934 5.3618 5.3618 5.5784 5.5784 5.7513 5.7513 5.8995 5.8995 7.1135 7.1135 13.2459 13.2459 13.9029 13.9029 14.8498 14.8498 k = 0.2875 0.5000-0.0000 ( 2586 PWs) bands (ev): -22.4852 -22.4852 -17.0884 -17.0884 -16.8798 -16.8798 -16.7886 -16.7886 -6.1953 -6.1953 -5.9636 -5.9636 -5.8747 -5.8747 -0.6939 -0.6939 0.2832 0.2832 0.5975 0.5975 0.7014 0.7014 1.6130 1.6130 1.8477 1.8477 1.8872 1.8872 2.0250 2.0250 2.6164 2.6164 5.3805 5.3805 5.5803 5.5803 5.7611 5.7611 5.9075 5.9075 7.1571 7.1571 13.2801 13.2801 13.9661 13.9661 14.9004 14.9004 k = 0.3000 0.5000-0.0000 ( 2586 PWs) bands (ev): -22.4844 -22.4844 -17.0796 -17.0796 -16.8805 -16.8805 -16.7941 -16.7941 -6.1981 -6.1981 -5.9676 -5.9676 -5.8740 -5.8740 -0.7178 -0.7178 0.2765 0.2765 0.6107 0.6107 0.6734 0.6734 1.6068 1.6068 1.8215 1.8215 1.8944 1.8944 2.0176 2.0176 2.6381 2.6381 5.3985 5.3985 5.5823 5.5823 5.7710 5.7710 5.9147 5.9147 7.1999 7.1999 13.3144 13.3144 14.0301 14.0301 14.9513 14.9513 k = 0.3125 0.5000-0.0000 ( 2590 PWs) bands (ev): -22.4837 -22.4837 -17.0707 -17.0707 -16.8813 -16.8813 -16.7998 -16.7998 -6.2008 -6.2008 -5.9715 -5.9715 -5.8732 -5.8732 -0.7412 -0.7412 0.2702 0.2702 0.6238 0.6238 0.6470 0.6470 1.6008 1.6008 1.7952 1.7952 1.9017 1.9017 2.0109 2.0109 2.6584 2.6584 5.4156 5.4156 5.5845 5.5845 5.7807 5.7807 5.9213 5.9213 7.2413 7.2413 13.3484 13.3484 14.0945 14.0945 15.0022 15.0022 k = 0.3250 0.5000-0.0000 ( 2586 PWs) bands (ev): -22.4830 -22.4830 -17.0616 -17.0616 -16.8819 -16.8819 -16.8058 -16.8058 -6.2035 -6.2035 -5.9753 -5.9753 -5.8725 -5.8725 -0.7640 -0.7640 0.2643 0.2643 0.6203 0.6203 0.6389 0.6389 1.5949 1.5949 1.7693 1.7693 1.9087 1.9087 2.0050 2.0050 2.6773 2.6773 5.4318 5.4318 5.5868 5.5868 5.7903 5.7903 5.9272 5.9272 7.2813 7.2813 13.3820 13.3820 14.1591 14.1591 15.0526 15.0526 k = 0.3375 0.5000-0.0000 ( 2586 PWs) bands (ev): -22.4824 -22.4824 -17.0524 -17.0524 -16.8826 -16.8826 -16.8119 -16.8119 -6.2060 -6.2060 -5.9789 -5.9789 -5.8717 -5.8717 -0.7860 -0.7860 0.2587 0.2587 0.5972 0.5972 0.6519 0.6519 1.5893 1.5893 1.7440 1.7440 1.9154 1.9154 1.9998 1.9998 2.6949 2.6949 5.4470 5.4470 5.5893 5.5893 5.7996 5.7996 5.9325 5.9325 7.3194 7.3194 13.4149 13.4149 14.2234 14.2234 15.1019 15.1019 k = 0.3500 0.5000-0.0000 ( 2580 PWs) bands (ev): -22.4817 -22.4817 -17.0432 -17.0432 -16.8832 -16.8832 -16.8183 -16.8183 -6.2085 -6.2085 -5.9824 -5.9824 -5.8710 -5.8710 -0.8070 -0.8070 0.2536 0.2536 0.5752 0.5752 0.6652 0.6652 1.5839 1.5839 1.7195 1.7195 1.9217 1.9217 1.9954 1.9954 2.7111 2.7111 5.4609 5.4609 5.5920 5.5920 5.8086 5.8086 5.9373 5.9373 7.3556 7.3556 13.4468 13.4468 14.2870 14.2870 15.1498 15.1498 k = 0.3625 0.5000-0.0000 ( 2580 PWs) bands (ev): -22.4811 -22.4811 -17.0339 -17.0339 -16.8838 -16.8838 -16.8248 -16.8248 -6.2109 -6.2109 -5.9856 -5.9856 -5.8702 -5.8702 -0.8268 -0.8268 0.2489 0.2489 0.5547 0.5547 0.6784 0.6784 1.5788 1.5788 1.6959 1.6959 1.9274 1.9274 1.9916 1.9916 2.7260 2.7260 5.4735 5.4735 5.5949 5.5949 5.8171 5.8171 5.9416 5.9416 7.3895 7.3895 13.4773 13.4773 14.3495 14.3495 15.1957 15.1957 k = 0.3750 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4805 -22.4805 -17.0247 -17.0247 -16.8844 -16.8844 -16.8315 -16.8315 -6.2131 -6.2131 -5.9887 -5.9887 -5.8695 -5.8695 -0.8455 -0.8455 0.2446 0.2446 0.5359 0.5359 0.6913 0.6913 1.5741 1.5741 1.6734 1.6734 1.9326 1.9326 1.9885 1.9885 2.7395 2.7395 5.4847 5.4847 5.5980 5.5980 5.8252 5.8252 5.9454 5.9454 7.4211 7.4211 13.5064 13.5064 14.4104 14.4104 15.2390 15.2390 k = 0.3875 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4800 -22.4800 -17.0155 -17.0155 -16.8849 -16.8849 -16.8383 -16.8383 -6.2151 -6.2151 -5.9915 -5.9915 -5.8689 -5.8689 -0.8628 -0.8628 0.2407 0.2407 0.5187 0.5187 0.7036 0.7036 1.5697 1.5697 1.6522 1.6522 1.9372 1.9372 1.9860 1.9860 2.7518 2.7518 5.4946 5.4946 5.6014 5.6014 5.8328 5.8328 5.9488 5.9488 7.4500 7.4500 13.5335 13.5335 14.4691 14.4691 15.2791 15.2791 k = 0.4000 0.5000-0.0000 ( 2574 PWs) bands (ev): -22.4795 -22.4795 -17.0065 -17.0065 -16.8853 -16.8853 -16.8452 -16.8452 -6.2170 -6.2170 -5.9940 -5.9940 -5.8682 -5.8682 -0.8786 -0.8786 0.2372 0.2372 0.5033 0.5033 0.7153 0.7153 1.5657 1.5657 1.6325 1.6325 1.9412 1.9412 1.9842 1.9842 2.7626 2.7626 5.5031 5.5031 5.6049 5.6049 5.8398 5.8398 5.9517 5.9517 7.4763 7.4763 13.5586 13.5586 14.5249 14.5249 15.3156 15.3156 k = 0.4125 0.5000-0.0000 ( 2574 PWs) bands (ev): -22.4791 -22.4791 -16.9976 -16.9976 -16.8858 -16.8858 -16.8521 -16.8521 -6.2187 -6.2187 -5.9963 -5.9963 -5.8677 -5.8677 -0.8928 -0.8928 0.2341 0.2341 0.4897 0.4897 0.7263 0.7263 1.5620 1.5620 1.6145 1.6145 1.9444 1.9444 1.9831 1.9831 2.7722 2.7722 5.5102 5.5102 5.6084 5.6084 5.8462 5.8462 5.9543 5.9543 7.4998 7.4998 13.5813 13.5813 14.5772 14.5772 15.3480 15.3480 k = 0.4250 0.5000-0.0000 ( 2574 PWs) bands (ev): -22.4787 -22.4787 -16.9890 -16.9890 -16.8861 -16.8861 -16.8590 -16.8590 -6.2202 -6.2202 -5.9983 -5.9983 -5.8672 -5.8672 -0.9052 -0.9052 0.2315 0.2315 0.4778 0.4778 0.7362 0.7362 1.5588 1.5588 1.5984 1.5984 1.9469 1.9469 1.9824 1.9824 2.7805 2.7805 5.5160 5.5160 5.6119 5.6119 5.8517 5.8517 5.9565 5.9565 7.5203 7.5203 13.6015 13.6015 14.6252 14.6252 15.3759 15.3759 k = 0.4375 0.5000-0.0000 ( 2574 PWs) bands (ev): -22.4784 -22.4784 -16.9809 -16.9809 -16.8865 -16.8865 -16.8657 -16.8657 -6.2215 -6.2215 -6.0000 -6.0000 -5.8667 -5.8667 -0.9160 -0.9160 0.2292 0.2292 0.4676 0.4676 0.7450 0.7450 1.5560 1.5560 1.5844 1.5844 1.9488 1.9488 1.9822 1.9822 2.7874 2.7874 5.5207 5.5207 5.6151 5.6151 5.8565 5.8565 5.9583 5.9583 7.5378 7.5378 13.6189 13.6189 14.6679 14.6679 15.3990 15.3990 k = 0.4500 0.5000-0.0000 ( 2578 PWs) bands (ev): -22.4781 -22.4781 -16.9733 -16.9733 -16.8868 -16.8868 -16.8721 -16.8721 -6.2226 -6.2226 -6.0014 -6.0014 -5.8664 -5.8664 -0.9248 -0.9248 0.2273 0.2273 0.4593 0.4593 0.7525 0.7525 1.5535 1.5535 1.5727 1.5727 1.9501 1.9501 1.9823 1.9823 2.7931 2.7931 5.5243 5.5243 5.6180 5.6180 5.8605 5.8605 5.9598 5.9598 7.5522 7.5522 13.6333 13.6333 14.7046 14.7046 15.4169 15.4169 k = 0.4625 0.5000-0.0000 ( 2574 PWs) bands (ev): -22.4779 -22.4779 -16.9665 -16.9665 -16.8871 -16.8871 -16.8778 -16.8778 -6.2234 -6.2234 -6.0026 -6.0026 -5.8661 -5.8661 -0.9318 -0.9318 0.2259 0.2259 0.4529 0.4529 0.7585 0.7585 1.5513 1.5513 1.5638 1.5638 1.9510 1.9510 1.9826 1.9826 2.7975 2.7975 5.5270 5.5270 5.6204 5.6204 5.8636 5.8636 5.9610 5.9610 7.5635 7.5635 13.6447 13.6447 14.7344 14.7344 15.4295 15.4295 k = 0.4750 0.5000-0.0000 ( 2566 PWs) bands (ev): -22.4778 -22.4778 -16.9611 -16.9611 -16.8875 -16.8875 -16.8823 -16.8823 -6.2240 -6.2240 -6.0033 -6.0033 -5.8658 -5.8658 -0.9368 -0.9368 0.2249 0.2249 0.4483 0.4483 0.7629 0.7629 1.5492 1.5492 1.5578 1.5578 1.9516 1.9516 1.9829 1.9829 2.8007 2.8007 5.5289 5.5289 5.6223 5.6223 5.8659 5.8659 5.9619 5.9619 7.5716 7.5716 13.6529 13.6529 14.7563 14.7563 15.4370 15.4370 k = 0.4875 0.5000-0.0000 ( 2562 PWs) bands (ev): -22.4777 -22.4777 -16.9575 -16.9575 -16.8881 -16.8881 -16.8849 -16.8849 -6.2244 -6.2244 -6.0038 -6.0038 -5.8657 -5.8657 -0.9398 -0.9398 0.2243 0.2243 0.4455 0.4455 0.7656 0.7656 1.5474 1.5474 1.5547 1.5547 1.9519 1.9519 1.9831 1.9831 2.8026 2.8026 5.5300 5.5300 5.6234 5.6234 5.8673 5.8673 5.9624 5.9624 7.5765 7.5765 13.6579 13.6579 14.7698 14.7698 15.4405 15.4405 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -22.4776 -22.4776 -16.9562 -16.9562 -16.8886 -16.8886 -16.8856 -16.8856 -6.2245 -6.2245 -6.0039 -6.0039 -5.8656 -5.8656 -0.9407 -0.9407 0.2242 0.2242 0.4446 0.4446 0.7665 0.7665 1.5466 1.5466 1.5539 1.5539 1.9520 1.9520 1.9832 1.9832 2.8032 2.8032 5.5305 5.5305 5.6239 5.6239 5.8679 5.8679 5.9626 5.9626 7.5782 7.5782 13.6596 13.6596 14.7744 14.7744 15.4415 15.4415 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -22.4776 -22.4776 -16.9562 -16.9562 -16.8886 -16.8886 -16.8856 -16.8856 -6.2245 -6.2245 -6.0039 -6.0039 -5.8656 -5.8656 -0.9407 -0.9407 0.2242 0.2242 0.4446 0.4446 0.7665 0.7665 1.5466 1.5466 1.5539 1.5539 1.9520 1.9520 1.9832 1.9832 2.8032 2.8032 5.5305 5.5305 5.6239 5.6239 5.8679 5.8679 5.9626 5.9626 7.5782 7.5782 13.6596 13.6596 14.7744 14.7744 15.4415 15.4415 k = 0.4911 0.4911-0.0000 ( 2562 PWs) bands (ev): -22.4777 -22.4777 -16.9575 -16.9575 -16.8881 -16.8881 -16.8849 -16.8849 -6.2244 -6.2244 -6.0038 -6.0038 -5.8657 -5.8657 -0.9397 -0.9397 0.2243 0.2243 0.4455 0.4455 0.7656 0.7656 1.5474 1.5474 1.5547 1.5547 1.9518 1.9518 1.9831 1.9831 2.8026 2.8026 5.5300 5.5300 5.6234 5.6234 5.8673 5.8673 5.9624 5.9624 7.5764 7.5764 13.6578 13.6578 14.7697 14.7697 15.4405 15.4405 k = 0.4821 0.4821-0.0000 ( 2574 PWs) bands (ev): -22.4778 -22.4778 -16.9612 -16.9612 -16.8872 -16.8872 -16.8825 -16.8825 -6.2240 -6.2240 -6.0033 -6.0033 -5.8659 -5.8659 -0.9367 -0.9367 0.2249 0.2249 0.4483 0.4483 0.7628 0.7628 1.5496 1.5496 1.5575 1.5575 1.9515 1.9515 1.9829 1.9829 2.8006 2.8006 5.5289 5.5289 5.6222 5.6222 5.8659 5.8659 5.9618 5.9618 7.5714 7.5714 13.6526 13.6526 14.7561 14.7561 15.4376 15.4376 k = 0.4732 0.4732-0.0000 ( 2578 PWs) bands (ev): -22.4779 -22.4779 -16.9668 -16.9668 -16.8864 -16.8864 -16.8783 -16.8783 -6.2234 -6.2234 -6.0025 -6.0025 -5.8661 -5.8661 -0.9316 -0.9316 0.2259 0.2259 0.4531 0.4531 0.7583 0.7583 1.5527 1.5527 1.5627 1.5627 1.9510 1.9510 1.9826 1.9826 2.7975 2.7975 5.5270 5.5270 5.6202 5.6202 5.8636 5.8636 5.9610 5.9610 7.5632 7.5632 13.6436 13.6436 14.7342 14.7342 15.4327 15.4327 k = 0.4643 0.4643-0.0000 ( 2578 PWs) bands (ev): -22.4782 -22.4782 -16.9738 -16.9738 -16.8854 -16.8854 -16.8730 -16.8730 -6.2226 -6.2226 -6.0014 -6.0014 -5.8664 -5.8664 -0.9244 -0.9244 0.2273 0.2273 0.4597 0.4597 0.7522 0.7522 1.5564 1.5564 1.5705 1.5705 1.9501 1.9501 1.9824 1.9824 2.7930 2.7930 5.5245 5.5245 5.6175 5.6175 5.8603 5.8603 5.9598 5.9598 7.5517 7.5517 13.6302 13.6302 14.7054 14.7054 15.4262 15.4262 k = 0.4554 0.4554-0.0000 ( 2570 PWs) bands (ev): -22.4784 -22.4784 -16.9817 -16.9817 -16.8843 -16.8843 -16.8671 -16.8671 -6.2215 -6.2215 -5.9999 -5.9999 -5.8668 -5.8668 -0.9153 -0.9153 0.2292 0.2292 0.4682 0.4682 0.7445 0.7445 1.5607 1.5607 1.5807 1.5807 1.9488 1.9488 1.9823 1.9823 2.7874 2.7874 5.5213 5.5213 5.6141 5.6141 5.8562 5.8562 5.9583 5.9583 7.5370 7.5370 13.6117 13.6117 14.6712 14.6712 15.4182 15.4182 k = 0.4464 0.4464-0.0000 ( 2574 PWs) bands (ev): -22.4788 -22.4788 -16.9904 -16.9904 -16.8831 -16.8831 -16.8609 -16.8609 -6.2202 -6.2202 -5.9982 -5.9982 -5.8672 -5.8672 -0.9042 -0.9042 0.2314 0.2314 0.4787 0.4787 0.7354 0.7354 1.5658 1.5658 1.5930 1.5930 1.9469 1.9469 1.9826 1.9826 2.7805 2.7805 5.5173 5.5173 5.6099 5.6099 5.8510 5.8510 5.9565 5.9565 7.5193 7.5193 13.5873 13.5873 14.6335 14.6335 15.4089 15.4089 k = 0.4375 0.4375-0.0000 ( 2574 PWs) bands (ev): -22.4792 -22.4792 -16.9995 -16.9995 -16.8816 -16.8816 -16.8546 -16.8546 -6.2188 -6.2188 -5.9962 -5.9962 -5.8677 -5.8677 -0.8913 -0.8913 0.2340 0.2340 0.4910 0.4910 0.7251 0.7251 1.5716 1.5716 1.6072 1.6072 1.9446 1.9446 1.9834 1.9834 2.7725 2.7725 5.5126 5.5126 5.6049 5.6049 5.8450 5.8450 5.9544 5.9544 7.4984 7.4984 13.5560 13.5560 14.5943 14.5943 15.3976 15.3976 k = 0.4286 0.4286-0.0000 ( 2578 PWs) bands (ev): -22.4796 -22.4796 -17.0091 -17.0091 -16.8798 -16.8798 -16.8483 -16.8483 -6.2171 -6.2171 -5.9939 -5.9939 -5.8683 -5.8683 -0.8764 -0.8764 0.2369 0.2369 0.5052 0.5052 0.7137 0.7137 1.5783 1.5783 1.6230 1.6230 1.9416 1.9416 1.9846 1.9846 2.7634 2.7634 5.5072 5.5072 5.5993 5.5993 5.8381 5.8381 5.9519 5.9519 7.4746 7.4746 13.5171 13.5171 14.5555 14.5555 15.3828 15.3828 k = 0.4196 0.4196-0.0000 ( 2588 PWs) bands (ev): -22.4802 -22.4802 -17.0189 -17.0189 -16.8779 -16.8779 -16.8421 -16.8421 -6.2154 -6.2154 -5.9914 -5.9914 -5.8690 -5.8690 -0.8598 -0.8598 0.2401 0.2401 0.5214 0.5214 0.7014 0.7014 1.5858 1.5858 1.6404 1.6404 1.9383 1.9383 1.9864 1.9864 2.7533 2.7533 5.5011 5.5011 5.5928 5.5928 5.8302 5.8302 5.9490 5.9490 7.4479 7.4479 13.4699 13.4699 14.5186 14.5186 15.3633 15.3633 k = 0.4107 0.4107-0.0000 ( 2586 PWs) bands (ev): -22.4807 -22.4807 -17.0290 -17.0290 -16.8758 -16.8758 -16.8360 -16.8360 -6.2135 -6.2135 -5.9886 -5.9886 -5.8698 -5.8698 -0.8414 -0.8414 0.2436 0.2436 0.5395 0.5395 0.6885 0.6885 1.5941 1.5941 1.6591 1.6591 1.9346 1.9346 1.9887 1.9887 2.7422 2.7422 5.4943 5.4943 5.5857 5.5857 5.8215 5.8215 5.9459 5.9459 7.4186 7.4186 13.4140 13.4140 14.4848 14.4848 15.3393 15.3393 k = 0.4018 0.4018-0.0000 ( 2582 PWs) bands (ev): -22.4814 -22.4814 -17.0392 -17.0392 -16.8735 -16.8735 -16.8302 -16.8302 -6.2114 -6.2114 -5.9856 -5.9856 -5.8706 -5.8706 -0.8213 -0.8213 0.2474 0.2474 0.5595 0.5595 0.6749 0.6749 1.6032 1.6032 1.6789 1.6789 1.9306 1.9306 1.9915 1.9915 2.7301 2.7301 5.4869 5.4869 5.5780 5.5780 5.8120 5.8120 5.9425 5.9425 7.3867 7.3867 13.3495 13.3495 14.4546 14.4546 15.3111 15.3111 k = 0.3929 0.3929-0.0000 ( 2582 PWs) bands (ev): -22.4821 -22.4821 -17.0496 -17.0496 -16.8709 -16.8709 -16.8245 -16.8245 -6.2093 -6.2093 -5.9825 -5.9825 -5.8714 -5.8714 -0.7997 -0.7997 0.2514 0.2514 0.5814 0.5814 0.6609 0.6609 1.6131 1.6131 1.6998 1.6998 1.9266 1.9266 1.9949 1.9949 2.7172 2.7172 5.4788 5.4788 5.5695 5.5695 5.8016 5.8016 5.9387 5.9387 7.3523 7.3523 13.2768 13.2768 14.4282 14.4282 15.2787 15.2787 k = 0.3839 0.3839-0.0000 ( 2584 PWs) bands (ev): -22.4828 -22.4828 -17.0600 -17.0600 -16.8683 -16.8683 -16.8190 -16.8190 -6.2072 -6.2072 -5.9792 -5.9792 -5.8723 -5.8723 -0.7765 -0.7765 0.2556 0.2556 0.6051 0.6051 0.6467 0.6467 1.6238 1.6238 1.7215 1.7215 1.9226 1.9226 1.9987 1.9987 2.7035 2.7035 5.4701 5.4701 5.5604 5.5604 5.7903 5.7903 5.9346 5.9346 7.3155 7.3155 13.1965 13.1965 14.4052 14.4052 15.2422 15.2422 k = 0.3750 0.3750-0.0000 ( 2588 PWs) bands (ev): -22.4836 -22.4836 -17.0706 -17.0706 -16.8654 -16.8654 -16.8138 -16.8138 -6.2050 -6.2050 -5.9757 -5.9757 -5.8732 -5.8732 -0.7519 -0.7519 0.2600 0.2600 0.6273 0.6273 0.6357 0.6357 1.6352 1.6352 1.7439 1.7439 1.9188 1.9188 2.0030 2.0030 2.6891 2.6891 5.4607 5.4607 5.5506 5.5506 5.7782 5.7782 5.9301 5.9301 7.2766 7.2766 13.1095 13.1095 14.3850 14.3850 15.2018 15.2018 k = 0.3661 0.3661-0.0000 ( 2582 PWs) bands (ev): -22.4845 -22.4845 -17.0811 -17.0811 -16.8623 -16.8623 -16.8087 -16.8087 -6.2028 -6.2028 -5.9722 -5.9722 -5.8741 -5.8741 -0.7260 -0.7260 0.2646 0.2646 0.6164 0.6164 0.6597 0.6597 1.6473 1.6473 1.7669 1.7669 1.9153 1.9153 2.0077 2.0077 2.6741 2.6741 5.4508 5.4508 5.5402 5.5402 5.7655 5.7655 5.9254 5.9254 7.2356 7.2356 13.0169 13.0169 14.3667 14.3667 15.1576 15.1576 k = 0.3571 0.3571-0.0000 ( 2578 PWs) bands (ev): -22.4854 -22.4854 -17.0917 -17.0917 -16.8591 -16.8591 -16.8039 -16.8039 -6.2006 -6.2006 -5.9687 -5.9687 -5.8751 -5.8751 -0.6989 -0.6989 0.2692 0.2692 0.6019 0.6019 0.6893 0.6893 1.6601 1.6601 1.7904 1.7904 1.9123 1.9123 2.0130 2.0130 2.6586 2.6586 5.4403 5.4403 5.5293 5.5293 5.7519 5.7519 5.9203 5.9203 7.1927 7.1927 12.9194 12.9194 14.3496 14.3496 15.1098 15.1098 k = 0.3482 0.3482-0.0000 ( 2582 PWs) bands (ev): -22.4863 -22.4863 -17.1023 -17.1023 -16.8558 -16.8558 -16.7994 -16.7994 -6.1985 -6.1985 -5.9652 -5.9652 -5.8761 -5.8761 -0.6706 -0.6706 0.2739 0.2739 0.5872 0.5872 0.7209 0.7209 1.6736 1.6736 1.8142 1.8142 1.9098 1.9098 2.0187 2.0187 2.6426 2.6426 5.4291 5.4291 5.5177 5.5177 5.7375 5.7375 5.9148 5.9148 7.1480 7.1480 12.8180 12.8180 14.3329 14.3329 15.0587 15.0587 k = 0.3393 0.3393-0.0000 ( 2592 PWs) bands (ev): -22.4873 -22.4873 -17.1128 -17.1128 -16.8523 -16.8523 -16.7951 -16.7951 -6.1964 -6.1964 -5.9617 -5.9617 -5.8770 -5.8770 -0.6413 -0.6413 0.2785 0.2785 0.5726 0.5726 0.7546 0.7546 1.6877 1.6877 1.8382 1.8382 1.9080 1.9080 2.0249 2.0249 2.6262 2.6262 5.4175 5.4175 5.5056 5.5056 5.7225 5.7225 5.9090 5.9090 7.1017 7.1017 12.7134 12.7134 14.3159 14.3159 15.0047 15.0047 k = 0.3304 0.3304-0.0000 ( 2592 PWs) bands (ev): -22.4884 -22.4884 -17.1233 -17.1233 -16.8487 -16.8487 -16.7910 -16.7910 -6.1943 -6.1943 -5.9582 -5.9582 -5.8780 -5.8780 -0.6111 -0.6111 0.2832 0.2832 0.5581 0.5581 0.7901 0.7901 1.7025 1.7025 1.8623 1.8623 1.9072 1.9072 2.0316 2.0316 2.6096 2.6096 5.4054 5.4054 5.4930 5.4930 5.7067 5.7067 5.9028 5.9028 7.0540 7.0540 12.6063 12.6063 14.2980 14.2980 14.9480 14.9480 k = 0.3214 0.3214-0.0000 ( 2592 PWs) bands (ev): -22.4895 -22.4895 -17.1337 -17.1337 -16.8449 -16.8449 -16.7871 -16.7871 -6.1924 -6.1924 -5.9549 -5.9549 -5.8790 -5.8790 -0.5800 -0.5800 0.2878 0.2878 0.5439 0.5439 0.8276 0.8276 1.7178 1.7178 1.8856 1.8856 1.9080 1.9080 2.0387 2.0387 2.5928 2.5928 5.3928 5.3928 5.4799 5.4799 5.6903 5.6903 5.8963 5.8963 7.0050 7.0050 12.4973 12.4973 14.2788 14.2788 14.8889 14.8889 k = 0.3125 0.3125-0.0000 ( 2596 PWs) bands (ev): -22.4906 -22.4906 -17.1441 -17.1441 -16.8411 -16.8411 -16.7834 -16.7834 -6.1905 -6.1905 -5.9517 -5.9517 -5.8800 -5.8800 -0.5482 -0.5482 0.2923 0.2923 0.5299 0.5299 0.8670 0.8670 1.7337 1.7337 1.9020 1.9020 1.9167 1.9167 2.0464 2.0464 2.5759 2.5759 5.3797 5.3797 5.4663 5.4663 5.6733 5.6733 5.8895 5.8895 6.9548 6.9548 12.3870 12.3870 14.2579 14.2579 14.8279 14.8279 k = 0.3036 0.3036-0.0000 ( 2598 PWs) bands (ev): -22.4918 -22.4918 -17.1543 -17.1543 -16.8371 -16.8371 -16.7800 -16.7800 -6.1887 -6.1887 -5.9487 -5.9487 -5.8809 -5.8809 -0.5159 -0.5159 0.2966 0.2966 0.5162 0.5162 0.9082 0.9082 1.7501 1.7501 1.9064 1.9064 1.9384 1.9384 2.0546 2.0546 2.5591 2.5591 5.3663 5.3663 5.4522 5.4522 5.6558 5.6558 5.8823 5.8823 6.9036 6.9036 12.2756 12.2756 14.2351 14.2351 14.7653 14.7653 k = 0.2946 0.2946-0.0000 ( 2594 PWs) bands (ev): -22.4930 -22.4930 -17.1643 -17.1643 -16.8331 -16.8331 -16.7767 -16.7767 -6.1871 -6.1871 -5.9459 -5.9459 -5.8819 -5.8819 -0.4829 -0.4829 0.3008 0.3008 0.5029 0.5029 0.9512 0.9512 1.7670 1.7670 1.9096 1.9096 1.9622 1.9622 2.0633 2.0633 2.5423 2.5423 5.3524 5.3524 5.4378 5.4378 5.6377 5.6377 5.8748 5.8748 6.8515 6.8515 12.1638 12.1638 14.2103 14.2103 14.7014 14.7014 k = 0.2857 0.2857-0.0000 ( 2594 PWs) bands (ev): -22.4942 -22.4942 -17.1743 -17.1743 -16.8290 -16.8290 -16.7736 -16.7736 -6.1856 -6.1856 -5.9433 -5.9433 -5.8828 -5.8828 -0.4496 -0.4496 0.3047 0.3047 0.4900 0.4900 0.9960 0.9960 1.7842 1.7842 1.9135 1.9135 1.9862 1.9862 2.0726 2.0726 2.5257 2.5257 5.3383 5.3383 5.4229 5.4229 5.6192 5.6192 5.8669 5.8669 6.7988 6.7988 12.0517 12.0517 14.1835 14.1835 14.6364 14.6364 k = 0.2768 0.2768-0.0000 ( 2598 PWs) bands (ev): -22.4955 -22.4955 -17.1841 -17.1841 -16.8249 -16.8249 -16.7707 -16.7707 -6.1842 -6.1842 -5.9410 -5.9410 -5.8837 -5.8837 -0.4160 -0.4160 0.3084 0.3084 0.4774 0.4774 1.0424 1.0424 1.8019 1.8019 1.9185 1.9185 2.0100 2.0100 2.0824 2.0824 2.5093 2.5093 5.3238 5.3238 5.4077 5.4077 5.6001 5.6001 5.8586 5.8586 6.7455 6.7455 11.9397 11.9397 14.1547 14.1547 14.5708 14.5708 k = 0.2679 0.2679-0.0000 ( 2606 PWs) bands (ev): -22.4968 -22.4968 -17.1937 -17.1937 -16.8207 -16.8207 -16.7680 -16.7680 -6.1830 -6.1830 -5.9389 -5.9389 -5.8847 -5.8847 -0.3822 -0.3822 0.3118 0.3118 0.4653 0.4653 1.0904 1.0904 1.8199 1.8199 1.9246 1.9246 2.0334 2.0334 2.0928 2.0928 2.4934 2.4934 5.3091 5.3091 5.3921 5.3921 5.5807 5.5807 5.8500 5.8500 6.6917 6.6917 11.8280 11.8280 14.1240 14.1240 14.5047 14.5047 k = 0.2589 0.2589-0.0000 ( 2612 PWs) bands (ev): -22.4981 -22.4981 -17.2031 -17.2031 -16.8164 -16.8164 -16.7655 -16.7655 -6.1819 -6.1819 -5.9371 -5.9371 -5.8857 -5.8857 -0.3482 -0.3482 0.3149 0.3149 0.4536 0.4536 1.1398 1.1398 1.8382 1.8382 1.9319 1.9319 2.0563 2.0563 2.1039 2.1039 2.4778 2.4778 5.2941 5.2941 5.3762 5.3762 5.5609 5.5609 5.8411 5.8411 6.6376 6.6376 11.7170 11.7170 14.0915 14.0915 14.4385 14.4385 k = 0.2500 0.2500-0.0000 ( 2612 PWs) bands (ev): -22.4994 -22.4994 -17.2123 -17.2123 -16.8122 -16.8122 -16.7631 -16.7631 -6.1809 -6.1809 -5.9355 -5.9355 -5.8867 -5.8867 -0.3142 -0.3142 0.3176 0.3176 0.4423 0.4423 1.1907 1.1907 1.8567 1.8567 1.9404 1.9404 2.0785 2.0785 2.1159 2.1159 2.4628 2.4628 5.2790 5.2790 5.3601 5.3601 5.5408 5.5408 5.8319 5.8319 6.5834 6.5834 11.6068 11.6068 14.0574 14.0574 14.3725 14.3725 k = 0.2411 0.2411-0.0000 ( 2612 PWs) bands (ev): -22.5008 -22.5008 -17.2213 -17.2213 -16.8079 -16.8079 -16.7608 -16.7608 -6.1801 -6.1801 -5.9341 -5.9341 -5.8877 -5.8877 -0.2803 -0.2803 0.3200 0.3200 0.4315 0.4315 1.2429 1.2429 1.8754 1.8754 1.9501 1.9501 2.0994 2.0994 2.1291 2.1291 2.4484 2.4484 5.2638 5.2638 5.3437 5.3437 5.5205 5.5205 5.8223 5.8223 6.5293 6.5293 11.4978 11.4978 14.0219 14.0219 14.3068 14.3068 k = 0.2321 0.2321-0.0000 ( 2600 PWs) bands (ev): -22.5021 -22.5021 -17.2301 -17.2301 -16.8036 -16.8036 -16.7587 -16.7587 -6.1794 -6.1794 -5.9329 -5.9329 -5.8888 -5.8888 -0.2465 -0.2465 0.3221 0.3221 0.4212 0.4212 1.2962 1.2962 1.8942 1.8942 1.9609 1.9609 2.1185 2.1185 2.1440 2.1440 2.4347 2.4347 5.2486 5.2486 5.3271 5.3271 5.5000 5.5000 5.8125 5.8125 6.4752 6.4752 11.3900 11.3900 13.9851 13.9851 14.2417 14.2417 k = 0.2232 0.2232-0.0000 ( 2592 PWs) bands (ev): -22.5035 -22.5035 -17.2386 -17.2386 -16.7994 -16.7994 -16.7567 -16.7567 -6.1789 -6.1789 -5.9320 -5.9320 -5.8900 -5.8900 -0.2130 -0.2130 0.3237 0.3237 0.4113 0.4113 1.3505 1.3505 1.9131 1.9131 1.9729 1.9729 2.1354 2.1354 2.1610 2.1610 2.4217 2.4217 5.2333 5.2333 5.3104 5.3104 5.4794 5.4794 5.8024 5.8024 6.4216 6.4216 11.2837 11.2837 13.9474 13.9474 14.1775 14.1775 k = 0.2143 0.2143-0.0000 ( 2576 PWs) bands (ev): -22.5048 -22.5048 -17.2468 -17.2468 -16.7952 -16.7952 -16.7548 -16.7548 -6.1786 -6.1786 -5.9312 -5.9312 -5.8912 -5.8912 -0.1798 -0.1798 0.3250 0.3250 0.4019 0.4019 1.4055 1.4055 1.9321 1.9321 1.9860 1.9860 2.1503 2.1503 2.1796 2.1796 2.4097 2.4097 5.2180 5.2180 5.2935 5.2935 5.4587 5.4587 5.7921 5.7921 6.3684 6.3684 11.1792 11.1792 13.9089 13.9089 14.1142 14.1142 k = 0.2054 0.2054-0.0000 ( 2582 PWs) bands (ev): -22.5061 -22.5061 -17.2549 -17.2549 -16.7910 -16.7910 -16.7531 -16.7531 -6.1784 -6.1784 -5.9306 -5.9306 -5.8926 -5.8926 -0.1471 -0.1471 0.3258 0.3258 0.3929 0.3929 1.4611 1.4611 1.9510 1.9510 2.0001 2.0001 2.1639 2.1639 2.1988 2.1988 2.3987 2.3987 5.2027 5.2027 5.2764 5.2764 5.4379 5.4379 5.7814 5.7814 6.3156 6.3156 11.0765 11.0765 13.8698 13.8698 14.0522 14.0522 k = 0.1964 0.1964-0.0000 ( 2582 PWs) bands (ev): -22.5075 -22.5075 -17.2626 -17.2626 -16.7869 -16.7869 -16.7515 -16.7515 -6.1783 -6.1783 -5.9301 -5.9301 -5.8942 -5.8942 -0.1148 -0.1148 0.3263 0.3263 0.3844 0.3844 1.5172 1.5172 1.9697 1.9697 2.0152 2.0152 2.1769 2.1769 2.2181 2.2181 2.3888 2.3888 5.1875 5.1875 5.2592 5.2592 5.4173 5.4173 5.7706 5.7706 6.2637 6.2637 10.9760 10.9760 13.8303 13.8303 13.9915 13.9915 k = 0.1875 0.1875-0.0000 ( 2582 PWs) bands (ev): -22.5088 -22.5088 -17.2701 -17.2701 -16.7829 -16.7829 -16.7499 -16.7499 -6.1784 -6.1784 -5.9298 -5.9298 -5.8958 -5.8958 -0.0831 -0.0831 0.3263 0.3263 0.3764 0.3764 1.5734 1.5734 1.9884 1.9884 2.0312 2.0312 2.1892 2.1892 2.2370 2.2370 2.3802 2.3802 5.1725 5.1725 5.2420 5.2420 5.3968 5.3968 5.7596 5.7596 6.2126 6.2126 10.8778 10.8778 13.7906 13.7906 13.9324 13.9324 k = 0.1786 0.1786-0.0000 ( 2590 PWs) bands (ev): -22.5101 -22.5101 -17.2772 -17.2772 -16.7790 -16.7790 -16.7485 -16.7485 -6.1786 -6.1786 -5.9295 -5.9295 -5.8976 -5.8976 -0.0521 -0.0521 0.3260 0.3260 0.3689 0.3689 1.6294 1.6294 2.0068 2.0068 2.0482 2.0482 2.2009 2.2009 2.2552 2.2552 2.3732 2.3732 5.1576 5.1576 5.2247 5.2247 5.3765 5.3765 5.7484 5.7484 6.1624 6.1624 10.7822 10.7822 13.7510 13.7510 13.8750 13.8750 k = 0.1696 0.1696-0.0000 ( 2590 PWs) bands (ev): -22.5114 -22.5114 -17.2841 -17.2841 -16.7752 -16.7752 -16.7471 -16.7471 -6.1789 -6.1789 -5.9293 -5.9293 -5.8995 -5.8995 -0.0219 -0.0219 0.3254 0.3254 0.3618 0.3618 1.6850 1.6850 2.0249 2.0249 2.0659 2.0659 2.2117 2.2117 2.2727 2.2727 2.3682 2.3682 5.1431 5.1431 5.2075 5.2075 5.3565 5.3565 5.7371 5.7371 6.1134 6.1134 10.6893 10.6893 13.7117 13.7117 13.8195 13.8195 k = 0.1607 0.1607-0.0000 ( 2582 PWs) bands (ev): -22.5126 -22.5126 -17.2906 -17.2906 -16.7715 -16.7715 -16.7459 -16.7459 -6.1793 -6.1793 -5.9292 -5.9292 -5.9014 -5.9014 0.0076 0.0076 0.3245 0.3245 0.3551 0.3551 1.7399 1.7399 2.0428 2.0428 2.0844 2.0844 2.2213 2.2213 2.2892 2.2892 2.3654 2.3654 5.1289 5.1289 5.1904 5.1904 5.3370 5.3370 5.7258 5.7258 6.0658 6.0658 10.5994 10.5994 13.6729 13.6729 13.7659 13.7659 k = 0.1518 0.1518-0.0000 ( 2580 PWs) bands (ev): -22.5138 -22.5138 -17.2969 -17.2969 -16.7679 -16.7679 -16.7447 -16.7447 -6.1798 -6.1798 -5.9291 -5.9291 -5.9035 -5.9035 0.0360 0.0360 0.3232 0.3232 0.3490 0.3490 1.7936 1.7936 2.0602 2.0602 2.1037 2.1037 2.2293 2.2293 2.3046 2.3046 2.3654 2.3654 5.1151 5.1151 5.1734 5.1734 5.3179 5.3179 5.7144 5.7144 6.0196 6.0196 10.5126 10.5126 13.6348 13.6348 13.7146 13.7146 k = 0.1429 0.1429-0.0000 ( 2588 PWs) bands (ev): -22.5150 -22.5150 -17.3028 -17.3028 -16.7644 -16.7644 -16.7436 -16.7436 -6.1804 -6.1804 -5.9291 -5.9291 -5.9056 -5.9056 0.0635 0.0635 0.3217 0.3217 0.3432 0.3432 1.8458 1.8458 2.0771 2.0771 2.1238 2.1238 2.2356 2.2356 2.3186 2.3186 2.3684 2.3684 5.1016 5.1016 5.1565 5.1565 5.2994 5.2994 5.7031 5.7031 5.9749 5.9749 10.4293 10.4293 13.5976 13.5976 13.6654 13.6654 k = 0.1339 0.1339-0.0000 ( 2588 PWs) bands (ev): -22.5162 -22.5162 -17.3084 -17.3084 -16.7611 -16.7611 -16.7426 -16.7426 -6.1811 -6.1811 -5.9291 -5.9291 -5.9078 -5.9078 0.0898 0.0898 0.3199 0.3199 0.3380 0.3380 1.8958 1.8958 2.0934 2.0934 2.1447 2.1447 2.2399 2.2399 2.3313 2.3313 2.3744 2.3744 5.0886 5.0886 5.1398 5.1398 5.2816 5.2816 5.6919 5.6919 5.9321 5.9321 10.3495 10.3495 13.5614 13.5614 13.6187 13.6187 k = 0.1250 0.1250-0.0000 ( 2590 PWs) bands (ev): -22.5172 -22.5172 -17.3137 -17.3137 -16.7580 -16.7580 -16.7416 -16.7416 -6.1819 -6.1819 -5.9291 -5.9291 -5.9100 -5.9100 0.1149 0.1149 0.3180 0.3180 0.3332 0.3332 1.9433 1.9433 2.1091 2.1091 2.1664 2.1664 2.2426 2.2426 2.3432 2.3432 2.3828 2.3828 5.0761 5.0761 5.1234 5.1234 5.2645 5.2645 5.6809 5.6809 5.8911 5.8911 10.2736 10.2736 13.5266 13.5266 13.5745 13.5745 k = 0.1161 0.1161-0.0000 ( 2578 PWs) bands (ev): -22.5183 -22.5183 -17.3186 -17.3186 -16.7550 -16.7550 -16.7407 -16.7407 -6.1826 -6.1826 -5.9291 -5.9291 -5.9121 -5.9121 0.1388 0.1388 0.3159 0.3159 0.3288 0.3288 1.9875 1.9875 2.1242 2.1242 2.1890 2.1890 2.2440 2.2440 2.3545 2.3545 2.3927 2.3927 5.0643 5.0643 5.1074 5.1074 5.2483 5.2483 5.6701 5.6701 5.8522 5.8522 10.2017 10.2017 13.4932 13.4932 13.5329 13.5329 k = 0.1071 0.1071-0.0000 ( 2570 PWs) bands (ev): -22.5192 -22.5192 -17.3232 -17.3232 -16.7521 -16.7521 -16.7399 -16.7399 -6.1834 -6.1834 -5.9291 -5.9291 -5.9143 -5.9143 0.1613 0.1613 0.3136 0.3136 0.3250 0.3250 2.0278 2.0278 2.1384 2.1384 2.2121 2.2121 2.2451 2.2451 2.3657 2.3657 2.4034 2.4034 5.0531 5.0531 5.0918 5.0918 5.2330 5.2330 5.6598 5.6598 5.8154 5.8154 10.1341 10.1341 13.4615 13.4615 13.4940 13.4940 k = 0.0982 0.0982-0.0000 ( 2574 PWs) bands (ev): -22.5201 -22.5201 -17.3274 -17.3274 -16.7495 -16.7495 -16.7392 -16.7392 -6.1842 -6.1842 -5.9291 -5.9291 -5.9164 -5.9164 0.1823 0.1823 0.3113 0.3113 0.3215 0.3215 2.0639 2.0639 2.1518 2.1518 2.2316 2.2316 2.2501 2.2501 2.3768 2.3768 2.4141 2.4141 5.0426 5.0426 5.0768 5.0768 5.2187 5.2187 5.6497 5.6497 5.7809 5.7809 10.0710 10.0710 13.4316 13.4316 13.4578 13.4578 k = 0.0893 0.0893-0.0000 ( 2570 PWs) bands (ev): -22.5210 -22.5210 -17.3313 -17.3313 -16.7471 -16.7471 -16.7385 -16.7385 -6.1850 -6.1850 -5.9291 -5.9291 -5.9184 -5.9184 0.2018 0.2018 0.3090 0.3090 0.3184 0.3184 2.0953 2.0953 2.1642 2.1642 2.2375 2.2375 2.2693 2.2693 2.3880 2.3880 2.4245 2.4245 5.0327 5.0327 5.0624 5.0624 5.2054 5.2054 5.6402 5.6402 5.7489 5.7489 10.0125 10.0125 13.4037 13.4037 13.4246 13.4246 k = 0.0804 0.0804-0.0000 ( 2566 PWs) bands (ev): -22.5218 -22.5218 -17.3348 -17.3348 -16.7449 -16.7449 -16.7378 -16.7378 -6.1858 -6.1858 -5.9292 -5.9292 -5.9203 -5.9203 0.2197 0.2197 0.3067 0.3067 0.3157 0.3157 2.1222 2.1222 2.1756 2.1756 2.2378 2.2378 2.2941 2.2941 2.3991 2.3991 2.4343 2.4343 5.0237 5.0237 5.0488 5.0488 5.1933 5.1933 5.6312 5.6312 5.7195 5.7195 9.9590 9.9590 13.3779 13.3779 13.3942 13.3942 k = 0.0714 0.0714-0.0000 ( 2558 PWs) bands (ev): -22.5225 -22.5225 -17.3380 -17.3380 -16.7429 -16.7429 -16.7373 -16.7373 -6.1866 -6.1866 -5.9292 -5.9292 -5.9220 -5.9220 0.2358 0.2358 0.3047 0.3047 0.3134 0.3134 2.1449 2.1449 2.1858 2.1858 2.2373 2.2373 2.3190 2.3190 2.4102 2.4102 2.4435 2.4435 5.0155 5.0155 5.0362 5.0362 5.1823 5.1823 5.6229 5.6229 5.6929 5.6929 9.9105 9.9105 13.3545 13.3545 13.3669 13.3669 k = 0.0625 0.0625-0.0000 ( 2550 PWs) bands (ev): -22.5231 -22.5231 -17.3408 -17.3408 -16.7411 -16.7411 -16.7368 -16.7368 -6.1872 -6.1872 -5.9292 -5.9292 -5.9236 -5.9236 0.2502 0.2502 0.3028 0.3028 0.3113 0.3113 2.1637 2.1637 2.1948 2.1948 2.2370 2.2370 2.3422 2.3422 2.4215 2.4215 2.4518 2.4518 5.0082 5.0082 5.0246 5.0246 5.1726 5.1726 5.6153 5.6153 5.6690 5.6690 9.8672 9.8672 13.3335 13.3335 13.3427 13.3427 k = 0.0536 0.0536-0.0000 ( 2550 PWs) bands (ev): -22.5236 -22.5236 -17.3432 -17.3432 -16.7395 -16.7395 -16.7364 -16.7364 -6.1879 -6.1879 -5.9292 -5.9292 -5.9251 -5.9251 0.2626 0.2626 0.3013 0.3013 0.3095 0.3095 2.1791 2.1791 2.2023 2.2023 2.2372 2.2372 2.3625 2.3625 2.4330 2.4330 2.4592 2.4592 5.0017 5.0017 5.0141 5.0141 5.1640 5.1640 5.6086 5.6086 5.6481 5.6481 9.8294 9.8294 13.3150 13.3150 13.3216 13.3216 k = 0.0446 0.0446-0.0000 ( 2548 PWs) bands (ev): -22.5241 -22.5241 -17.3452 -17.3452 -16.7382 -16.7382 -16.7360 -16.7360 -6.1885 -6.1885 -5.9292 -5.9292 -5.9263 -5.9263 0.2728 0.2728 0.3003 0.3003 0.3080 0.3080 2.1914 2.1914 2.2081 2.2081 2.2382 2.2382 2.3791 2.3791 2.4447 2.4447 2.4656 2.4656 4.9962 4.9962 5.0051 5.0051 5.1568 5.1568 5.6027 5.6027 5.6302 5.6302 9.7971 9.7971 13.2991 13.2991 13.3036 13.3036 k = 0.0357 0.0357-0.0000 ( 2544 PWs) bands (ev): -22.5245 -22.5245 -17.3469 -17.3469 -16.7371 -16.7371 -16.7357 -16.7357 -6.1889 -6.1889 -5.9292 -5.9292 -5.9274 -5.9274 0.2808 0.2808 0.3000 0.3000 0.3068 0.3068 2.2010 2.2010 2.2121 2.2121 2.2400 2.2400 2.3917 2.3917 2.4559 2.4559 2.4709 2.4709 4.9916 4.9916 4.9974 4.9974 5.1508 5.1508 5.5978 5.5978 5.6155 5.6155 9.7705 9.7705 13.2861 13.2861 13.2889 13.2889 k = 0.0268 0.0268-0.0000 ( 2550 PWs) bands (ev): -22.5248 -22.5248 -17.3483 -17.3483 -16.7363 -16.7363 -16.7355 -16.7355 -6.1893 -6.1893 -5.9293 -5.9293 -5.9282 -5.9282 0.2860 0.2860 0.3008 0.3008 0.3058 0.3058 2.2081 2.2081 2.2146 2.2146 2.2423 2.2423 2.4008 2.4008 2.4660 2.4660 2.4751 2.4751 4.9880 4.9880 4.9913 4.9913 5.1461 5.1461 5.5939 5.5939 5.6039 5.6039 9.7497 9.7497 13.2758 13.2758 13.2774 13.2774 k = 0.0179 0.0179-0.0000 ( 2552 PWs) bands (ev): -22.5250 -22.5250 -17.3492 -17.3492 -16.7357 -16.7357 -16.7353 -16.7353 -6.1896 -6.1896 -5.9293 -5.9293 -5.9288 -5.9288 0.2887 0.2887 0.3024 0.3024 0.3051 0.3051 2.2130 2.2130 2.2160 2.2160 2.2444 2.2444 2.4069 2.4069 2.4738 2.4738 2.4781 2.4781 4.9854 4.9854 4.9869 4.9869 5.1427 5.1427 5.5911 5.5911 5.5956 5.5956 9.7347 9.7347 13.2684 13.2684 13.2691 13.2691 k = 0.0089 0.0089-0.0000 ( 2553 PWs) bands (ev): -22.5251 -22.5251 -17.3498 -17.3498 -16.7353 -16.7353 -16.7352 -16.7352 -6.1898 -6.1898 -5.9293 -5.9293 -5.9292 -5.9292 0.2897 0.2897 0.3039 0.3039 0.3047 0.3047 2.2159 2.2159 2.2166 2.2166 2.2460 2.2460 2.4103 2.4103 2.4789 2.4789 2.4800 2.4800 4.9839 4.9839 4.9842 4.9842 5.1407 5.1407 5.5895 5.5895 5.5906 5.5906 9.7257 9.7257 13.2640 13.2640 13.2642 13.2642 k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -22.5252 -22.5252 -17.3500 -17.3500 -16.7352 -16.7352 -16.7352 -16.7352 -6.1898 -6.1898 -5.9293 -5.9293 -5.9293 -5.9293 0.2899 0.2899 0.3045 0.3045 0.3045 0.3045 2.2168 2.2168 2.2168 2.2168 2.2465 2.2465 2.4115 2.4115 2.4806 2.4806 2.4806 2.4806 4.9834 4.9834 4.9834 4.9834 5.1400 5.1400 5.5889 5.5889 5.5889 5.5889 9.7227 9.7227 13.2625 13.2625 13.2625 13.2625 k = 0.0000 0.0000 0.0000 ( 2553 PWs) bands (ev): -22.5252 -22.5252 -17.3500 -17.3500 -16.7352 -16.7352 -16.7352 -16.7352 -6.1898 -6.1898 -5.9293 -5.9293 -5.9293 -5.9293 0.2899 0.2899 0.3045 0.3045 0.3045 0.3045 2.2168 2.2168 2.2168 2.2168 2.2465 2.2465 2.4115 2.4115 2.4806 2.4806 2.4806 2.4806 4.9834 4.9834 4.9834 4.9834 5.1400 5.1400 5.5889 5.5889 5.5889 5.5889 9.7227 9.7227 13.2625 13.2625 13.2625 13.2625 k = 0.0072 0.0072 0.0072 ( 2553 PWs) bands (ev): -22.5251 -22.5251 -17.3498 -17.3498 -16.7352 -16.7352 -16.7352 -16.7352 -6.1898 -6.1898 -5.9293 -5.9293 -5.9292 -5.9292 0.2897 0.2897 0.3039 0.3039 0.3047 0.3047 2.2158 2.2158 2.2167 2.2167 2.2460 2.2460 2.4104 2.4104 2.4789 2.4789 2.4800 2.4800 4.9840 4.9840 4.9841 4.9841 5.1407 5.1407 5.5900 5.5900 5.5900 5.5900 9.7257 9.7257 13.2641 13.2641 13.2641 13.2641 k = 0.0145 0.0145 0.0145 ( 2553 PWs) bands (ev): -22.5250 -22.5250 -17.3492 -17.3492 -16.7355 -16.7355 -16.7355 -16.7355 -6.1896 -6.1896 -5.9293 -5.9293 -5.9288 -5.9288 0.2887 0.2887 0.3024 0.3024 0.3051 0.3051 2.2129 2.2129 2.2161 2.2161 2.2445 2.2445 2.4069 2.4069 2.4740 2.4740 2.4781 2.4781 4.9859 4.9859 4.9864 4.9864 5.1427 5.1427 5.5932 5.5932 5.5934 5.5934 9.7346 9.7346 13.2687 13.2687 13.2687 13.2687 k = 0.0217 0.0217 0.0217 ( 2547 PWs) bands (ev): -22.5248 -22.5248 -17.3483 -17.3483 -16.7359 -16.7359 -16.7358 -16.7358 -6.1893 -6.1893 -5.9293 -5.9293 -5.9281 -5.9281 0.2861 0.2861 0.3008 0.3008 0.3058 0.3058 2.2080 2.2080 2.2146 2.2146 2.2426 2.2426 2.4010 2.4010 2.4662 2.4662 2.4750 2.4750 4.9891 4.9891 4.9902 4.9902 5.1460 5.1460 5.5986 5.5986 5.5990 5.5990 9.7493 9.7493 13.2764 13.2764 13.2764 13.2764 k = 0.0290 0.0290 0.0290 ( 2553 PWs) bands (ev): -22.5245 -22.5245 -17.3470 -17.3470 -16.7364 -16.7364 -16.7364 -16.7364 -6.1890 -6.1890 -5.9294 -5.9294 -5.9273 -5.9273 0.2810 0.2810 0.3000 0.3000 0.3067 0.3067 2.2011 2.2011 2.2113 2.2113 2.2411 2.2411 2.3920 2.3920 2.4563 2.4563 2.4709 2.4709 4.9934 4.9934 4.9954 4.9954 5.1505 5.1505 5.6061 5.6061 5.6068 5.6068 9.7699 9.7699 13.2872 13.2872 13.2872 13.2872 k = 0.0362 0.0362 0.0362 ( 2553 PWs) bands (ev): -22.5241 -22.5241 -17.3453 -17.3453 -16.7371 -16.7371 -16.7371 -16.7371 -6.1885 -6.1885 -5.9295 -5.9295 -5.9262 -5.9262 0.2733 0.2733 0.3002 0.3002 0.3079 0.3079 2.1923 2.1923 2.2053 2.2053 2.2407 2.2407 2.3792 2.3792 2.4450 2.4450 2.4657 2.4657 4.9990 4.9990 5.0020 5.0020 5.1564 5.1564 5.6158 5.6158 5.6169 5.6169 9.7961 9.7961 13.3010 13.3010 13.3010 13.3010 k = 0.0435 0.0435 0.0435 ( 2553 PWs) bands (ev): -22.5236 -22.5236 -17.3433 -17.3433 -16.7379 -16.7379 -16.7379 -16.7379 -6.1879 -6.1879 -5.9296 -5.9296 -5.9248 -5.9248 0.2632 0.2632 0.3011 0.3011 0.3093 0.3093 2.1814 2.1814 2.1964 2.1964 2.2419 2.2419 2.3619 2.3619 2.4336 2.4336 2.4597 2.4597 5.0058 5.0058 5.0100 5.0100 5.1634 5.1634 5.6275 5.6275 5.6290 5.6290 9.8279 9.8279 13.3177 13.3177 13.3178 13.3178 k = 0.0507 0.0507 0.0507 ( 2550 PWs) bands (ev): -22.5231 -22.5231 -17.3408 -17.3408 -16.7389 -16.7389 -16.7389 -16.7389 -6.1873 -6.1873 -5.9297 -5.9297 -5.9232 -5.9232 0.2510 0.2510 0.3026 0.3026 0.3110 0.3110 2.1686 2.1686 2.1848 2.1848 2.2443 2.2443 2.3397 2.3397 2.4226 2.4226 2.4529 2.4529 5.0136 5.0136 5.0193 5.0193 5.1715 5.1715 5.6413 5.6413 5.6433 5.6433 9.8652 9.8652 13.3374 13.3374 13.3375 13.3375 k = 0.0580 0.0580 0.0580 ( 2550 PWs) bands (ev): -22.5225 -22.5225 -17.3380 -17.3380 -16.7401 -16.7401 -16.7400 -16.7400 -6.1867 -6.1867 -5.9298 -5.9298 -5.9215 -5.9215 0.2368 0.2368 0.3044 0.3044 0.3128 0.3128 2.1538 2.1538 2.1707 2.1707 2.2477 2.2477 2.3129 2.3129 2.4123 2.4123 2.4456 2.4456 5.0225 5.0225 5.0297 5.0297 5.1808 5.1808 5.6571 5.6571 5.6596 5.6596 9.9077 9.9077 13.3599 13.3599 13.3600 13.3600 k = 0.0652 0.0652 0.0652 ( 2562 PWs) bands (ev): -22.5218 -22.5218 -17.3349 -17.3349 -16.7414 -16.7414 -16.7412 -16.7412 -6.1860 -6.1860 -5.9301 -5.9301 -5.9196 -5.9196 0.2209 0.2209 0.3065 0.3065 0.3149 0.3149 2.1370 2.1370 2.1542 2.1542 2.2520 2.2520 2.2817 2.2817 2.4027 2.4027 2.4378 2.4378 5.0323 5.0323 5.0413 5.0413 5.1910 5.1910 5.6748 5.6748 5.6778 5.6778 9.9554 9.9554 13.3852 13.3852 13.3854 13.3854 k = 0.0725 0.0725 0.0725 ( 2574 PWs) bands (ev): -22.5210 -22.5210 -17.3314 -17.3314 -16.7428 -16.7428 -16.7426 -16.7426 -6.1853 -6.1853 -5.9304 -5.9304 -5.9175 -5.9175 0.2032 0.2032 0.3088 0.3088 0.3171 0.3171 2.1183 2.1183 2.1356 2.1356 2.2469 2.2469 2.2569 2.2569 2.3935 2.3935 2.4297 2.4297 5.0431 5.0431 5.0539 5.0539 5.2022 5.2022 5.6944 5.6944 5.6980 5.6980 10.0079 10.0079 13.4133 13.4133 13.4134 13.4134 k = 0.0797 0.0797 0.0797 ( 2574 PWs) bands (ev): -22.5202 -22.5202 -17.3275 -17.3275 -16.7444 -16.7444 -16.7441 -16.7441 -6.1846 -6.1846 -5.9307 -5.9307 -5.9152 -5.9152 0.1838 0.1838 0.3113 0.3113 0.3196 0.3196 2.0978 2.0978 2.1149 2.1149 2.2087 2.2087 2.2625 2.2625 2.3848 2.3848 2.4215 2.4215 5.0549 5.0549 5.0674 5.0674 5.2143 5.2143 5.7159 5.7159 5.7200 5.7200 10.0652 10.0652 13.4439 13.4439 13.4441 13.4441 k = 0.0870 0.0870 0.0870 ( 2574 PWs) bands (ev): -22.5193 -22.5193 -17.3232 -17.3232 -16.7460 -16.7460 -16.7458 -16.7458 -6.1839 -6.1839 -5.9311 -5.9311 -5.9129 -5.9129 0.1629 0.1629 0.3141 0.3141 0.3221 0.3221 2.0755 2.0755 2.0922 2.0922 2.1679 2.1679 2.2687 2.2687 2.3765 2.3765 2.4133 2.4133 5.0675 5.0675 5.0818 5.0818 5.2272 5.2272 5.7391 5.7391 5.7438 5.7438 10.1269 10.1269 13.4771 13.4771 13.4774 13.4774 k = 0.0942 0.0942 0.0942 ( 2575 PWs) bands (ev): -22.5183 -22.5183 -17.3186 -17.3186 -16.7478 -16.7478 -16.7476 -16.7476 -6.1833 -6.1833 -5.9316 -5.9316 -5.9104 -5.9104 0.1404 0.1404 0.3169 0.3169 0.3248 0.3248 2.0516 2.0516 2.0675 2.0675 2.1247 2.1247 2.2754 2.2754 2.3685 2.3685 2.4052 2.4052 5.0807 5.0807 5.0970 5.0970 5.2409 5.2409 5.7641 5.7641 5.7694 5.7694 10.1929 10.1929 13.5128 13.5128 13.5130 13.5130 k = 0.1014 0.1014 0.1014 ( 2575 PWs) bands (ev): -22.5173 -22.5173 -17.3136 -17.3136 -16.7498 -16.7498 -16.7494 -16.7494 -6.1827 -6.1827 -5.9322 -5.9322 -5.9079 -5.9079 0.1165 0.1165 0.3199 0.3199 0.3276 0.3276 2.0261 2.0261 2.0406 2.0406 2.0800 2.0800 2.2827 2.2827 2.3610 2.3610 2.3973 2.3973 5.0947 5.0947 5.1129 5.1129 5.2553 5.2553 5.7907 5.7907 5.7965 5.7965 10.2629 10.2629 13.5507 13.5507 13.5510 13.5510 k = 0.1087 0.1087 0.1087 ( 2587 PWs) bands (ev): -22.5162 -22.5162 -17.3083 -17.3083 -16.7518 -16.7518 -16.7515 -16.7515 -6.1822 -6.1822 -5.9329 -5.9329 -5.9054 -5.9054 0.0913 0.0913 0.3229 0.3229 0.3304 0.3304 1.9991 1.9991 2.0102 2.0102 2.0354 2.0354 2.2903 2.2903 2.3540 2.3540 2.3897 2.3897 5.1093 5.1093 5.1294 5.1294 5.2702 5.2702 5.8189 5.8189 5.8252 5.8252 10.3366 10.3366 13.5909 13.5909 13.5912 13.5912 k = 0.1159 0.1159 0.1159 ( 2587 PWs) bands (ev): -22.5150 -22.5150 -17.3026 -17.3026 -16.7540 -16.7540 -16.7536 -16.7536 -6.1818 -6.1818 -5.9337 -5.9337 -5.9028 -5.9028 0.0647 0.0647 0.3260 0.3260 0.3332 0.3332 1.9709 1.9709 1.9718 1.9718 1.9959 1.9959 2.2984 2.2984 2.3475 2.3475 2.3825 2.3825 5.1246 5.1246 5.1464 5.1464 5.2858 5.2858 5.8486 5.8486 5.8553 5.8553 10.4140 10.4140 13.6331 13.6331 13.6335 13.6335 k = 0.1232 0.1232 0.1232 ( 2593 PWs) bands (ev): -22.5138 -22.5138 -17.2965 -17.2965 -16.7563 -16.7563 -16.7558 -16.7558 -6.1816 -6.1816 -5.9347 -5.9347 -5.9003 -5.9003 0.0369 0.0369 0.3291 0.3291 0.3361 0.3361 1.9250 1.9250 1.9415 1.9415 1.9625 1.9625 2.3067 2.3067 2.3417 2.3417 2.3757 2.3757 5.1403 5.1403 5.1638 5.1638 5.3018 5.3018 5.8797 5.8797 5.8868 5.8868 10.4945 10.4945 13.6772 13.6772 13.6777 13.6777 k = 0.1304 0.1304 0.1304 ( 2587 PWs) bands (ev): -22.5126 -22.5126 -17.2901 -17.2901 -16.7586 -16.7586 -16.7581 -16.7581 -6.1815 -6.1815 -5.9357 -5.9357 -5.8978 -5.8978 0.0080 0.0080 0.3323 0.3323 0.3389 0.3389 1.8747 1.8747 1.9111 1.9111 1.9305 1.9305 2.3148 2.3148 2.3372 2.3372 2.3695 2.3695 5.1566 5.1566 5.1817 5.1817 5.3184 5.3184 5.9122 5.9122 5.9196 5.9196 10.5782 10.5782 13.7232 13.7232 13.7237 13.7237 k = 0.1377 0.1377 0.1377 ( 2590 PWs) bands (ev): -22.5113 -22.5113 -17.2834 -17.2834 -16.7611 -16.7611 -16.7605 -16.7605 -6.1815 -6.1815 -5.9370 -5.9370 -5.8955 -5.8955 -0.0220 -0.0220 0.3353 0.3353 0.3416 0.3416 1.8231 1.8231 1.8799 1.8799 1.8984 1.8984 2.3208 2.3208 2.3359 2.3359 2.3639 2.3639 5.1732 5.1732 5.1999 5.1999 5.3353 5.3353 5.9460 5.9460 5.9536 5.9536 10.6646 10.6646 13.7707 13.7707 13.7713 13.7713 k = 0.1449 0.1449 0.1449 ( 2596 PWs) bands (ev): -22.5100 -22.5100 -17.2763 -17.2763 -16.7636 -16.7636 -16.7630 -16.7630 -6.1818 -6.1818 -5.9384 -5.9384 -5.8933 -5.8933 -0.0530 -0.0530 0.3382 0.3382 0.3443 0.3443 1.7707 1.7707 1.8479 1.8479 1.8658 1.8658 2.3215 2.3215 2.3410 2.3410 2.3590 2.3590 5.1902 5.1902 5.2183 5.2183 5.3525 5.3525 5.9809 5.9809 5.9887 5.9887 10.7535 10.7535 13.8197 13.8197 13.8204 13.8204 k = 0.1522 0.1522 0.1522 ( 2590 PWs) bands (ev): -22.5086 -22.5086 -17.2689 -17.2689 -16.7663 -16.7663 -16.7656 -16.7656 -6.1822 -6.1822 -5.9399 -5.9399 -5.8913 -5.8913 -0.0850 -0.0850 0.3410 0.3410 0.3468 0.3468 1.7181 1.7181 1.8153 1.8153 1.8328 1.8328 2.3194 2.3194 2.3499 2.3499 2.3549 2.3549 5.2076 5.2076 5.2370 5.2370 5.3701 5.3701 6.0170 6.0170 6.0249 6.0249 10.8448 10.8448 13.8700 13.8700 13.8707 13.8707 k = 0.1594 0.1594 0.1594 ( 2593 PWs) bands (ev): -22.5073 -22.5073 -17.2611 -17.2611 -16.7690 -16.7690 -16.7682 -16.7682 -6.1829 -6.1829 -5.9416 -5.9416 -5.8896 -5.8896 -0.1178 -0.1178 0.3437 0.3437 0.3492 0.3492 1.6655 1.6655 1.7823 1.7823 1.7994 1.7994 2.3171 2.3171 2.3515 2.3515 2.3602 2.3602 5.2252 5.2252 5.2558 5.2558 5.3879 5.3879 6.0540 6.0540 6.0620 6.0620 10.9380 10.9380 13.9213 13.9213 13.9221 13.9221 k = 0.1667 0.1667 0.1667 ( 2593 PWs) bands (ev): -22.5059 -22.5059 -17.2530 -17.2530 -16.7718 -16.7718 -16.7709 -16.7709 -6.1837 -6.1837 -5.9436 -5.9436 -5.8881 -5.8881 -0.1515 -0.1515 0.3461 0.3461 0.3513 0.3513 1.6131 1.6131 1.7489 1.7489 1.7657 1.7657 2.3153 2.3153 2.3489 2.3489 2.3711 2.3711 5.2431 5.2431 5.2747 5.2747 5.4059 5.4059 6.0920 6.0920 6.1001 6.1001 11.0331 11.0331 13.9735 13.9735 13.9744 13.9744 k = 0.1739 0.1739 0.1739 ( 2593 PWs) bands (ev): -22.5044 -22.5044 -17.2447 -17.2447 -16.7746 -16.7746 -16.7737 -16.7737 -6.1849 -6.1849 -5.9457 -5.9457 -5.8869 -5.8869 -0.1860 -0.1860 0.3484 0.3484 0.3533 0.3533 1.5612 1.5612 1.7154 1.7154 1.7319 1.7319 2.3143 2.3143 2.3473 2.3473 2.3825 2.3825 5.2612 5.2612 5.2937 5.2937 5.4241 5.4241 6.1309 6.1309 6.1389 6.1389 11.1297 11.1297 14.0262 14.0262 14.0272 14.0272 k = 0.1812 0.1812 0.1812 ( 2593 PWs) bands (ev): -22.5030 -22.5030 -17.2360 -17.2360 -16.7775 -16.7775 -16.7765 -16.7765 -6.1862 -6.1862 -5.9480 -5.9480 -5.8861 -5.8861 -0.2211 -0.2211 0.3504 0.3504 0.3550 0.3550 1.5101 1.5101 1.6817 1.6817 1.6980 1.6980 2.3142 2.3142 2.3466 2.3466 2.3942 2.3942 5.2795 5.2795 5.3127 5.3127 5.4424 5.4424 6.1705 6.1705 6.1785 6.1785 11.2276 11.2276 14.0792 14.0792 14.0803 14.0803 k = 0.1884 0.1884 0.1884 ( 2590 PWs) bands (ev): -22.5016 -22.5016 -17.2271 -17.2271 -16.7805 -16.7805 -16.7794 -16.7794 -6.1878 -6.1878 -5.9504 -5.9504 -5.8856 -5.8856 -0.2569 -0.2569 0.3521 0.3521 0.3564 0.3564 1.4600 1.4600 1.6480 1.6480 1.6641 1.6641 2.3149 2.3149 2.3468 2.3468 2.4063 2.4063 5.2978 5.2978 5.3317 5.3317 5.4607 5.4607 6.2109 6.2109 6.2187 6.2187 11.3265 11.3265 14.1321 14.1321 14.1333 14.1333 k = 0.1957 0.1957 0.1957 ( 2590 PWs) bands (ev): -22.5001 -22.5001 -17.2178 -17.2178 -16.7834 -16.7834 -16.7823 -16.7823 -6.1897 -6.1897 -5.9532 -5.9532 -5.8856 -5.8856 -0.2934 -0.2934 0.3535 0.3535 0.3575 0.3575 1.4111 1.4111 1.6145 1.6145 1.6303 1.6303 2.3167 2.3167 2.3481 2.3481 2.4186 2.4186 5.3163 5.3163 5.3507 5.3507 5.4792 5.4792 6.2519 6.2519 6.2596 6.2596 11.4261 11.4261 14.1845 14.1845 14.1859 14.1859 k = 0.2029 0.2029 0.2029 ( 2587 PWs) bands (ev): -22.4987 -22.4987 -17.2083 -17.2083 -16.7865 -16.7865 -16.7853 -16.7853 -6.1919 -6.1919 -5.9561 -5.9561 -5.8860 -5.8860 -0.3304 -0.3304 0.3546 0.3546 0.3583 0.3583 1.3635 1.3635 1.5811 1.5811 1.5967 1.5967 2.3194 2.3194 2.3504 2.3504 2.4312 2.4312 5.3349 5.3349 5.3695 5.3695 5.4976 5.4976 6.2935 6.2935 6.3010 6.3010 11.5263 11.5263 14.2360 14.2360 14.2376 14.2376 k = 0.2101 0.2101 0.2101 ( 2593 PWs) bands (ev): -22.4972 -22.4972 -17.1986 -17.1986 -16.7895 -16.7895 -16.7883 -16.7883 -6.1943 -6.1943 -5.9592 -5.9592 -5.8869 -5.8869 -0.3679 -0.3679 0.3553 0.3553 0.3588 0.3588 1.3175 1.3175 1.5481 1.5481 1.5634 1.5634 2.3232 2.3232 2.3538 2.3538 2.4440 2.4440 5.3534 5.3534 5.3882 5.3882 5.5160 5.5160 6.3355 6.3355 6.3427 6.3427 11.6266 11.6266 14.2860 14.2860 14.2879 14.2879 k = 0.2174 0.2174 0.2174 ( 2587 PWs) bands (ev): -22.4958 -22.4958 -17.1886 -17.1886 -16.7926 -16.7926 -16.7913 -16.7913 -6.1970 -6.1970 -5.9625 -5.9625 -5.8883 -5.8883 -0.4060 -0.4060 0.3557 0.3557 0.3589 0.3589 1.2732 1.2732 1.5154 1.5154 1.5305 1.5305 2.3280 2.3280 2.3582 2.3582 2.4570 2.4570 5.3720 5.3720 5.4068 5.4068 5.5343 5.5343 6.3781 6.3781 6.3850 6.3850 11.7270 11.7270 14.3338 14.3338 14.3360 14.3360 k = 0.2246 0.2246 0.2246 ( 2590 PWs) bands (ev): -22.4943 -22.4943 -17.1784 -17.1784 -16.7957 -16.7957 -16.7943 -16.7943 -6.2000 -6.2000 -5.9661 -5.9661 -5.8902 -5.8902 -0.4444 -0.4444 0.3556 0.3556 0.3586 0.3586 1.2308 1.2308 1.4831 1.4831 1.4981 1.4981 2.3339 2.3339 2.3637 2.3637 2.4702 2.4702 5.3906 5.3906 5.4252 5.4252 5.5525 5.5525 6.4208 6.4208 6.4275 6.4275 11.8270 11.8270 14.3786 14.3786 14.3812 14.3812 k = 0.2319 0.2319 0.2319 ( 2584 PWs) bands (ev): -22.4929 -22.4929 -17.1680 -17.1680 -16.7988 -16.7988 -16.7973 -16.7973 -6.2032 -6.2032 -5.9698 -5.9698 -5.8926 -5.8926 -0.4833 -0.4833 0.3552 0.3552 0.3580 0.3580 1.1904 1.1904 1.4514 1.4514 1.4661 1.4661 2.3408 2.3408 2.3703 2.3703 2.4835 2.4835 5.4090 5.4090 5.4434 5.4434 5.5707 5.5707 6.4640 6.4640 6.4703 6.4703 11.9263 11.9263 14.4196 14.4196 14.4226 14.4226 k = 0.2391 0.2391 0.2391 ( 2584 PWs) bands (ev): -22.4915 -22.4915 -17.1574 -17.1574 -16.8019 -16.8019 -16.8004 -16.8004 -6.2067 -6.2067 -5.9738 -5.9738 -5.8956 -5.8956 -0.5225 -0.5225 0.3544 0.3544 0.3570 0.3570 1.1521 1.1521 1.4202 1.4202 1.4347 1.4347 2.3488 2.3488 2.3779 2.3779 2.4969 2.4969 5.4274 5.4274 5.4614 5.4614 5.5886 5.5886 6.5073 6.5073 6.5133 6.5133 12.0248 12.0248 14.4557 14.4557 14.4592 14.4592 k = 0.2464 0.2464 0.2464 ( 2584 PWs) bands (ev): -22.4901 -22.4901 -17.1467 -17.1467 -16.8050 -16.8050 -16.8034 -16.8034 -6.2105 -6.2105 -5.9779 -5.9779 -5.8991 -5.8991 -0.5619 -0.5619 0.3532 0.3532 0.3555 0.3555 1.1159 1.1159 1.3896 1.3896 1.4039 1.4039 2.3578 2.3578 2.3866 2.3866 2.5104 2.5104 5.4456 5.4456 5.4791 5.4791 5.6064 5.6064 6.5507 6.5507 6.5564 6.5564 12.1221 12.1221 14.4856 14.4856 14.4899 14.4899 k = 0.2536 0.2536 0.2536 ( 2584 PWs) bands (ev): -22.4887 -22.4887 -17.1358 -17.1358 -16.8081 -16.8081 -16.8064 -16.8064 -6.2145 -6.2145 -5.9822 -5.9822 -5.9032 -5.9032 -0.6016 -0.6016 0.3517 0.3517 0.3538 0.3538 1.0821 1.0821 1.3598 1.3598 1.3738 1.3738 2.3678 2.3678 2.3963 2.3963 2.5239 2.5239 5.4636 5.4636 5.4965 5.4965 5.6239 5.6239 6.5942 6.5942 6.5995 6.5995 12.2178 12.2178 14.5083 14.5083 14.5134 14.5134 k = 0.2609 0.2609 0.2609 ( 2578 PWs) bands (ev): -22.4874 -22.4874 -17.1248 -17.1248 -16.8111 -16.8111 -16.8094 -16.8094 -6.2187 -6.2187 -5.9867 -5.9867 -5.9078 -5.9078 -0.6414 -0.6414 0.3497 0.3497 0.3516 0.3516 1.0505 1.0505 1.3306 1.3306 1.3445 1.3445 2.3788 2.3788 2.4070 2.4070 2.5375 2.5375 5.4815 5.4815 5.5137 5.5137 5.6413 5.6413 6.6377 6.6377 6.6427 6.6427 12.3117 12.3117 14.5228 14.5228 14.5289 14.5289 k = 0.2681 0.2681 0.2681 ( 2578 PWs) bands (ev): -22.4860 -22.4860 -17.1137 -17.1137 -16.8142 -16.8142 -16.8124 -16.8124 -6.2232 -6.2232 -5.9914 -5.9914 -5.9129 -5.9129 -0.6814 -0.6814 0.3474 0.3474 0.3491 0.3491 1.0214 1.0214 1.3023 1.3023 1.3159 1.3159 2.3908 2.3908 2.4187 2.4187 2.5510 2.5510 5.4992 5.4992 5.5305 5.5305 5.6584 5.6584 6.6811 6.6811 6.6857 6.6857 12.4034 12.4034 14.5284 14.5284 14.5355 14.5355 k = 0.2754 0.2754 0.2754 ( 2572 PWs) bands (ev): -22.4847 -22.4847 -17.1025 -17.1025 -16.8172 -16.8172 -16.8153 -16.8153 -6.2279 -6.2279 -5.9962 -5.9962 -5.9186 -5.9186 -0.7213 -0.7213 0.3446 0.3446 0.3462 0.3462 0.9946 0.9946 1.2747 1.2747 1.2881 1.2881 2.4036 2.4036 2.4312 2.4312 2.5645 2.5645 5.5166 5.5166 5.5470 5.5470 5.6752 5.6752 6.7243 6.7243 6.7286 6.7286 12.4926 12.4926 14.5248 14.5248 14.5330 14.5330 k = 0.2826 0.2826 0.2826 ( 2572 PWs) bands (ev): -22.4835 -22.4835 -17.0913 -17.0913 -16.8202 -16.8202 -16.8182 -16.8182 -6.2329 -6.2329 -6.0011 -6.0011 -5.9247 -5.9247 -0.7612 -0.7612 0.3415 0.3415 0.3430 0.3430 0.9702 0.9702 1.2480 1.2480 1.2611 1.2611 2.4173 2.4173 2.4447 2.4447 2.5780 2.5780 5.5337 5.5337 5.5632 5.5632 5.6917 5.6917 6.7674 6.7674 6.7713 6.7713 12.5790 12.5790 14.5122 14.5122 14.5215 14.5215 k = 0.2899 0.2899 0.2899 ( 2575 PWs) bands (ev): -22.4823 -22.4823 -17.0801 -17.0801 -16.8231 -16.8231 -16.8211 -16.8211 -6.2380 -6.2380 -6.0062 -6.0062 -5.9314 -5.9314 -0.8009 -0.8009 0.3382 0.3382 0.3394 0.3394 0.9481 0.9481 1.2221 1.2221 1.2350 1.2350 2.4318 2.4318 2.4588 2.4588 2.5914 2.5914 5.5506 5.5506 5.5789 5.5789 5.7078 5.7078 6.8101 6.8101 6.8138 6.8138 12.6623 12.6623 14.4911 14.4911 14.5017 14.5017 k = 0.2971 0.2971 0.2971 ( 2587 PWs) bands (ev): -22.4811 -22.4811 -17.0688 -17.0688 -16.8260 -16.8260 -16.8239 -16.8239 -6.2433 -6.2433 -6.0114 -6.0114 -5.9384 -5.9384 -0.8404 -0.8404 0.3345 0.3345 0.3356 0.3356 0.9284 0.9284 1.1972 1.1972 1.2098 1.2098 2.4469 2.4469 2.4738 2.4738 2.6046 2.6046 5.5670 5.5670 5.5942 5.5942 5.7235 5.7235 6.8525 6.8525 6.8558 6.8558 12.7420 12.7420 14.4626 14.4626 14.4743 14.4743 k = 0.3043 0.3043 0.3043 ( 2587 PWs) bands (ev): -22.4799 -22.4799 -17.0576 -17.0576 -16.8288 -16.8288 -16.8267 -16.8267 -6.2488 -6.2488 -6.0166 -6.0166 -5.9459 -5.9459 -0.8796 -0.8796 0.3305 0.3305 0.3315 0.3315 0.9109 0.9109 1.1731 1.1731 1.1855 1.1855 2.4627 2.4627 2.4893 2.4893 2.6177 2.6177 5.5831 5.5831 5.6092 5.6092 5.7389 5.7389 6.8945 6.8945 6.8975 6.8975 12.8181 12.8181 14.4278 14.4278 14.4405 14.4405 k = 0.3116 0.3116 0.3116 ( 2566 PWs) bands (ev): -22.4788 -22.4788 -17.0465 -17.0465 -16.8316 -16.8316 -16.8294 -16.8294 -6.2543 -6.2543 -6.0219 -6.0219 -5.9537 -5.9537 -0.9183 -0.9183 0.3263 0.3263 0.3272 0.3272 0.8955 0.8955 1.1500 1.1500 1.1621 1.1621 2.4791 2.4791 2.5055 2.5055 2.6307 2.6307 5.5990 5.5990 5.6238 5.6238 5.7540 5.7540 6.9361 6.9361 6.9388 6.9388 12.8900 12.8900 14.3876 14.3876 14.4013 14.4013 k = 0.3188 0.3188 0.3188 ( 2566 PWs) bands (ev): -22.4777 -22.4777 -17.0354 -17.0354 -16.8343 -16.8343 -16.8320 -16.8320 -6.2600 -6.2600 -6.0273 -6.0273 -5.9618 -5.9618 -0.9565 -0.9565 0.3218 0.3218 0.3227 0.3227 0.8823 0.8823 1.1278 1.1278 1.1397 1.1397 2.4960 2.4960 2.5222 2.5222 2.6435 2.6435 5.6144 5.6144 5.6379 5.6379 5.7687 5.7687 6.9770 6.9770 6.9794 6.9794 12.9576 12.9576 14.3431 14.3431 14.3578 14.3578 k = 0.3261 0.3261 0.3261 ( 2560 PWs) bands (ev): -22.4767 -22.4767 -17.0245 -17.0245 -16.8369 -16.8369 -16.8346 -16.8346 -6.2658 -6.2658 -6.0327 -6.0327 -5.9701 -5.9701 -0.9942 -0.9942 0.3172 0.3172 0.3180 0.3180 0.8711 0.8711 1.1066 1.1066 1.1182 1.1182 2.5132 2.5132 2.5392 2.5392 2.6560 2.6560 5.6294 5.6294 5.6516 5.6516 5.7829 5.7829 7.0172 7.0172 7.0194 7.0194 13.0207 13.0207 14.2952 14.2952 14.3108 14.3108 k = 0.3333 0.3333 0.3333 ( 2566 PWs) bands (ev): -22.4757 -22.4757 -17.0137 -17.0137 -16.8395 -16.8395 -16.8371 -16.8371 -6.2717 -6.2717 -6.0381 -6.0381 -5.9787 -5.9787 -1.0311 -1.0311 0.3124 0.3124 0.3131 0.3131 0.8617 0.8617 1.0864 1.0864 1.0977 1.0977 2.5308 2.5308 2.5566 2.5566 2.6682 2.6682 5.6439 5.6439 5.6648 5.6648 5.7966 5.7966 7.0567 7.0567 7.0586 7.0586 13.0790 13.0790 14.2448 14.2448 14.2612 14.2612 k = 0.3406 0.3406 0.3406 ( 2554 PWs) bands (ev): -22.4747 -22.4747 -17.0031 -17.0031 -16.8420 -16.8420 -16.8395 -16.8395 -6.2777 -6.2777 -6.0434 -6.0434 -5.9875 -5.9875 -1.0672 -1.0672 0.3075 0.3075 0.3081 0.3081 0.8541 0.8541 1.0671 1.0671 1.0782 1.0782 2.5485 2.5485 2.5742 2.5742 2.6802 2.6802 5.6580 5.6580 5.6776 5.6776 5.8099 5.8099 7.0955 7.0955 7.0971 7.0971 13.1324 13.1324 14.1926 14.1926 14.2097 14.2097 k = 0.3478 0.3478 0.3478 ( 2560 PWs) bands (ev): -22.4738 -22.4738 -16.9927 -16.9927 -16.8444 -16.8444 -16.8419 -16.8419 -6.2836 -6.2836 -6.0488 -6.0488 -5.9963 -5.9963 -1.1024 -1.1024 0.3024 0.3024 0.3030 0.3030 0.8481 0.8481 1.0487 1.0487 1.0596 1.0596 2.5664 2.5664 2.5919 2.5919 2.6919 2.6919 5.6716 5.6716 5.6898 5.6898 5.8227 5.8227 7.1333 7.1333 7.1347 7.1347 13.1808 13.1808 14.1392 14.1392 14.1570 14.1570 k = 0.3551 0.3551 0.3551 ( 2554 PWs) bands (ev): -22.4729 -22.4729 -16.9825 -16.9825 -16.8468 -16.8468 -16.8442 -16.8442 -6.2896 -6.2896 -6.0540 -6.0540 -6.0052 -6.0052 -1.1366 -1.1366 0.2974 0.2974 0.2978 0.2978 0.8437 0.8437 1.0314 1.0314 1.0420 1.0420 2.5842 2.5842 2.6097 2.6097 2.7032 2.7032 5.6848 5.6848 5.7016 5.7016 5.8351 5.8351 7.1702 7.1702 7.1714 7.1714 13.2242 13.2242 14.0852 14.0852 14.1037 14.1037 k = 0.3623 0.3623 0.3623 ( 2563 PWs) bands (ev): -22.4721 -22.4721 -16.9726 -16.9726 -16.8490 -16.8490 -16.8464 -16.8464 -6.2956 -6.2956 -6.0593 -6.0593 -6.0141 -6.0141 -1.1697 -1.1697 0.2922 0.2922 0.2926 0.2926 0.8406 0.8406 1.0149 1.0149 1.0253 1.0253 2.6020 2.6020 2.6273 2.6273 2.7142 2.7142 5.6973 5.6973 5.7128 5.7128 5.8469 5.8469 7.2059 7.2059 7.2070 7.2070 13.2626 13.2626 14.0311 14.0311 14.0501 14.0501 k = 0.3696 0.3696 0.3696 ( 2569 PWs) bands (ev): -22.4714 -22.4714 -16.9630 -16.9630 -16.8512 -16.8512 -16.8485 -16.8485 -6.3015 -6.3015 -6.0644 -6.0644 -6.0229 -6.0229 -1.2017 -1.2017 0.2871 0.2871 0.2875 0.2875 0.8387 0.8387 0.9994 0.9994 1.0096 1.0096 2.6196 2.6196 2.6449 2.6449 2.7249 2.7249 5.7094 5.7094 5.7235 5.7235 5.8582 5.8582 7.2406 7.2406 7.2415 7.2415 13.2961 13.2961 13.9773 13.9773 13.9969 13.9969 k = 0.3768 0.3768 0.3768 ( 2563 PWs) bands (ev): -22.4706 -22.4706 -16.9537 -16.9537 -16.8532 -16.8532 -16.8505 -16.8505 -6.3073 -6.3073 -6.0693 -6.0693 -6.0316 -6.0316 -1.2324 -1.2324 0.2821 0.2821 0.2824 0.2824 0.8379 0.8379 0.9849 0.9849 0.9948 0.9948 2.6368 2.6368 2.6621 2.6621 2.7351 2.7351 5.7209 5.7209 5.7337 5.7337 5.8689 5.8689 7.2741 7.2741 7.2748 7.2748 13.3249 13.3249 13.9244 13.9244 13.9444 13.9444 k = 0.3841 0.3841 0.3841 ( 2563 PWs) bands (ev): -22.4699 -22.4699 -16.9448 -16.9448 -16.8551 -16.8551 -16.8524 -16.8524 -6.3130 -6.3130 -6.0741 -6.0741 -6.0401 -6.0401 -1.2618 -1.2618 0.2771 0.2771 0.2774 0.2774 0.8381 0.8381 0.9712 0.9712 0.9810 0.9810 2.6537 2.6537 2.6790 2.6790 2.7449 2.7449 5.7318 5.7318 5.7434 5.7434 5.8792 5.8792 7.3062 7.3062 7.3068 7.3068 13.3492 13.3492 13.8725 13.8725 13.8931 13.8931 k = 0.3913 0.3913 0.3913 ( 2551 PWs) bands (ev): -22.4693 -22.4693 -16.9363 -16.9363 -16.8570 -16.8570 -16.8542 -16.8542 -6.3185 -6.3185 -6.0788 -6.0788 -6.0483 -6.0483 -1.2897 -1.2897 0.2723 0.2723 0.2725 0.2725 0.8392 0.8392 0.9585 0.9585 0.9681 0.9681 2.6701 2.6701 2.6955 2.6955 2.7543 2.7543 5.7422 5.7422 5.7526 5.7526 5.8889 5.8889 7.3370 7.3370 7.3375 7.3375 13.3692 13.3692 13.8222 13.8222 13.8431 13.8431 k = 0.3986 0.3986 0.3986 ( 2551 PWs) bands (ev): -22.4687 -22.4687 -16.9281 -16.9281 -16.8587 -16.8587 -16.8559 -16.8559 -6.3239 -6.3239 -6.0832 -6.0832 -6.0563 -6.0563 -1.3162 -1.3162 0.2676 0.2676 0.2678 0.2678 0.8408 0.8408 0.9467 0.9467 0.9561 0.9561 2.6858 2.6858 2.7114 2.7114 2.7633 2.7633 5.7520 5.7520 5.7611 5.7611 5.8980 5.8980 7.3663 7.3663 7.3667 7.3667 13.3854 13.3854 13.7737 13.7737 13.7949 13.7949 k = 0.4058 0.4058 0.4058 ( 2551 PWs) bands (ev): -22.4681 -22.4681 -16.9204 -16.9204 -16.8603 -16.8603 -16.8575 -16.8575 -6.3291 -6.3291 -6.0875 -6.0875 -6.0639 -6.0639 -1.3412 -1.3412 0.2631 0.2631 0.2633 0.2633 0.8431 0.8431 0.9358 0.9358 0.9450 0.9450 2.7009 2.7009 2.7266 2.7266 2.7718 2.7718 5.7611 5.7611 5.7691 5.7691 5.9065 5.9065 7.3940 7.3940 7.3943 7.3943 13.3981 13.3981 13.7273 13.7273 13.7488 13.7488 k = 0.4130 0.4130 0.4130 ( 2539 PWs) bands (ev): -22.4676 -22.4676 -16.9132 -16.9132 -16.8618 -16.8618 -16.8589 -16.8589 -6.3341 -6.3341 -6.0915 -6.0915 -6.0711 -6.0711 -1.3645 -1.3645 0.2588 0.2588 0.2590 0.2590 0.8457 0.8457 0.9258 0.9258 0.9349 0.9349 2.7152 2.7152 2.7411 2.7411 2.7798 2.7798 5.7698 5.7698 5.7766 5.7766 5.9145 5.9145 7.4201 7.4201 7.4203 7.4203 13.4076 13.4076 13.6832 13.6832 13.7049 13.7049 k = 0.4203 0.4203 0.4203 ( 2539 PWs) bands (ev): -22.4671 -22.4671 -16.9065 -16.9065 -16.8632 -16.8632 -16.8603 -16.8603 -6.3388 -6.3388 -6.0953 -6.0953 -6.0779 -6.0779 -1.3862 -1.3862 0.2547 0.2547 0.2548 0.2548 0.8487 0.8487 0.9166 0.9166 0.9256 0.9256 2.7286 2.7286 2.7548 2.7548 2.7874 2.7874 5.7777 5.7777 5.7834 5.7834 5.9219 5.9219 7.4444 7.4444 7.4446 7.4446 13.4143 13.4143 13.6418 13.6418 13.6637 13.6637 k = 0.4275 0.4275 0.4275 ( 2539 PWs) bands (ev): -22.4667 -22.4667 -16.9002 -16.9002 -16.8645 -16.8645 -16.8616 -16.8616 -6.3432 -6.3432 -6.0988 -6.0988 -6.0843 -6.0843 -1.4061 -1.4061 0.2509 0.2509 0.2510 0.2510 0.8517 0.8517 0.9083 0.9083 0.9172 0.9172 2.7409 2.7409 2.7676 2.7676 2.7944 2.7944 5.7850 5.7850 5.7897 5.7897 5.9286 5.9286 7.4670 7.4670 7.4671 7.4671 13.4187 13.4187 13.6034 13.6034 13.6252 13.6252 k = 0.4348 0.4348 0.4348 ( 2539 PWs) bands (ev): -22.4663 -22.4663 -16.8945 -16.8945 -16.8656 -16.8656 -16.8627 -16.8627 -6.3473 -6.3473 -6.1020 -6.1020 -6.0902 -6.0902 -1.4244 -1.4244 0.2474 0.2474 0.2475 0.2475 0.8548 0.8548 0.9008 0.9008 0.9096 0.9096 2.7523 2.7523 2.7795 2.7795 2.8010 2.8010 5.7916 5.7916 5.7954 5.7954 5.9347 5.9347 7.4876 7.4876 7.4877 7.4877 13.4211 13.4211 13.5680 13.5680 13.5897 13.5897 k = 0.4420 0.4420 0.4420 ( 2545 PWs) bands (ev): -22.4659 -22.4659 -16.8894 -16.8894 -16.8666 -16.8666 -16.8638 -16.8638 -6.3511 -6.3511 -6.1049 -6.1049 -6.0955 -6.0955 -1.4408 -1.4408 0.2442 0.2442 0.2442 0.2442 0.8579 0.8579 0.8941 0.8941 0.9029 0.9029 2.7624 2.7624 2.7902 2.7902 2.8071 2.8071 5.7974 5.7974 5.8005 5.8005 5.9402 5.9402 7.5063 7.5063 7.5064 7.5064 13.4218 13.4218 13.5361 13.5361 13.5574 13.5574 k = 0.4493 0.4493 0.4493 ( 2542 PWs) bands (ev): -22.4656 -22.4656 -16.8849 -16.8849 -16.8675 -16.8675 -16.8647 -16.8647 -6.3544 -6.3544 -6.1075 -6.1075 -6.1003 -6.1003 -1.4553 -1.4553 0.2413 0.2413 0.2413 0.2413 0.8607 0.8607 0.8882 0.8882 0.8971 0.8971 2.7714 2.7714 2.7999 2.7999 2.8126 2.8126 5.8027 5.8027 5.8051 5.8051 5.9451 5.9451 7.5230 7.5230 7.5230 7.5230 13.4211 13.4211 13.5080 13.5080 13.5286 13.5286 k = 0.4565 0.4565 0.4565 ( 2542 PWs) bands (ev): -22.4653 -22.4653 -16.8810 -16.8810 -16.8682 -16.8682 -16.8655 -16.8655 -6.3574 -6.3574 -6.1098 -6.1098 -6.1045 -6.1045 -1.4680 -1.4680 0.2387 0.2387 0.2388 0.2388 0.8633 0.8633 0.8832 0.8832 0.8922 0.8922 2.7792 2.7792 2.8084 2.8084 2.8176 2.8176 5.8072 5.8072 5.8090 5.8090 5.9493 5.9493 7.5376 7.5376 7.5376 7.5376 13.4191 13.4191 13.4839 13.4839 13.5032 13.5032 k = 0.4638 0.4638 0.4638 ( 2542 PWs) bands (ev): -22.4651 -22.4651 -16.8777 -16.8777 -16.8687 -16.8687 -16.8661 -16.8661 -6.3600 -6.3600 -6.1117 -6.1117 -6.1080 -6.1080 -1.4788 -1.4788 0.2365 0.2365 0.2366 0.2366 0.8655 0.8655 0.8789 0.8789 0.8881 0.8881 2.7857 2.7857 2.8157 2.8157 2.8219 2.8219 5.8111 5.8111 5.8124 5.8124 5.9529 5.9529 7.5500 7.5500 7.5500 7.5500 13.4158 13.4158 13.4643 13.4643 13.4815 13.4815 k = 0.4710 0.4710 0.4710 ( 2542 PWs) bands (ev): -22.4649 -22.4649 -16.8752 -16.8752 -16.8689 -16.8689 -16.8667 -16.8667 -6.3621 -6.3621 -6.1133 -6.1133 -6.1110 -6.1110 -1.4876 -1.4876 0.2347 0.2347 0.2348 0.2348 0.8672 0.8672 0.8755 0.8755 0.8850 0.8850 2.7910 2.7910 2.8217 2.8217 2.8256 2.8256 5.8143 5.8143 5.8151 5.8151 5.9559 5.9559 7.5603 7.5603 7.5603 7.5603 13.4110 13.4110 13.4499 13.4499 13.4636 13.4636 k = 0.4783 0.4783 0.4783 ( 2530 PWs) bands (ev): -22.4648 -22.4648 -16.8736 -16.8736 -16.8688 -16.8688 -16.8671 -16.8671 -6.3637 -6.3637 -6.1146 -6.1146 -6.1133 -6.1133 -1.4945 -1.4945 0.2333 0.2333 0.2333 0.2333 0.8684 0.8684 0.8728 0.8728 0.8828 0.8828 2.7950 2.7950 2.8265 2.8265 2.8286 2.8286 5.8168 5.8168 5.8173 5.8173 5.9582 5.9582 7.5684 7.5684 7.5684 7.5684 13.4051 13.4051 13.4404 13.4404 13.4496 13.4496 k = 0.4855 0.4855 0.4855 ( 2515 PWs) bands (ev): -22.4647 -22.4647 -16.8728 -16.8728 -16.8683 -16.8683 -16.8674 -16.8674 -6.3649 -6.3649 -6.1155 -6.1155 -6.1149 -6.1149 -1.4995 -1.4995 0.2323 0.2323 0.2323 0.2323 0.8690 0.8690 0.8709 0.8709 0.8815 0.8815 2.7979 2.7979 2.8299 2.8299 2.8308 2.8308 5.8186 5.8186 5.8188 5.8188 5.9599 5.9599 7.5742 7.5742 7.5742 7.5742 13.3995 13.3995 13.4350 13.4350 13.4395 13.4395 k = 0.4928 0.4928 0.4928 ( 2512 PWs) bands (ev): -22.4646 -22.4646 -16.8725 -16.8725 -16.8678 -16.8678 -16.8676 -16.8676 -6.3656 -6.3656 -6.1160 -6.1160 -6.1159 -6.1159 -1.5024 -1.5024 0.2317 0.2317 0.2317 0.2317 0.8693 0.8693 0.8697 0.8697 0.8808 0.8808 2.7996 2.7996 2.8319 2.8319 2.8321 2.8321 5.8197 5.8197 5.8198 5.8198 5.9609 5.9609 7.5776 7.5776 7.5776 7.5776 13.3955 13.3955 13.4323 13.4323 13.4335 13.4335 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -22.4646 -22.4646 -16.8724 -16.8724 -16.8677 -16.8677 -16.8677 -16.8677 -6.3659 -6.3659 -6.1162 -6.1162 -6.1162 -6.1162 -1.5034 -1.5034 0.2315 0.2315 0.2315 0.2315 0.8694 0.8694 0.8694 0.8694 0.8806 0.8806 2.8002 2.8002 2.8326 2.8326 2.8326 2.8326 5.8201 5.8201 5.8201 5.8201 5.9612 5.9612 7.5788 7.5788 7.5788 7.5788 13.3941 13.3941 13.4314 13.4314 13.4314 13.4314 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -22.4646 -22.4646 -16.8724 -16.8724 -16.8677 -16.8677 -16.8677 -16.8677 -6.3659 -6.3659 -6.1162 -6.1162 -6.1162 -6.1162 -1.5034 -1.5034 0.2315 0.2315 0.2315 0.2315 0.8694 0.8694 0.8694 0.8694 0.8806 0.8806 2.8002 2.8002 2.8326 2.8326 2.8326 2.8326 5.8201 5.8201 5.8201 5.8201 5.9612 5.9612 7.5788 7.5788 7.5788 7.5788 13.3941 13.3941 13.4314 13.4314 13.4314 13.4314 k = 0.4911 0.5000 0.4911 ( 2512 PWs) bands (ev): -22.4646 -22.4646 -16.8725 -16.8725 -16.8678 -16.8678 -16.8676 -16.8676 -6.3656 -6.3656 -6.1160 -6.1160 -6.1159 -6.1159 -1.5024 -1.5024 0.2316 0.2316 0.2318 0.2318 0.8692 0.8692 0.8698 0.8698 0.8808 0.8808 2.7996 2.7996 2.8319 2.8319 2.8322 2.8322 5.8197 5.8197 5.8198 5.8198 5.9609 5.9609 7.5770 7.5770 7.5782 7.5782 13.3955 13.3955 13.4323 13.4323 13.4335 13.4335 k = 0.4821 0.5000 0.4821 ( 2518 PWs) bands (ev): -22.4647 -22.4647 -16.8727 -16.8727 -16.8683 -16.8683 -16.8674 -16.8674 -6.3649 -6.3649 -6.1155 -6.1155 -6.1149 -6.1149 -1.4994 -1.4994 0.2319 0.2319 0.2328 0.2328 0.8687 0.8687 0.8711 0.8711 0.8816 0.8816 2.7979 2.7979 2.8296 2.8296 2.8310 2.8310 5.8184 5.8184 5.8190 5.8190 5.9598 5.9598 7.5718 7.5718 7.5764 7.5764 13.3996 13.3996 13.4351 13.4351 13.4395 13.4395 k = 0.4732 0.5000 0.4732 ( 2530 PWs) bands (ev): -22.4648 -22.4648 -16.8734 -16.8734 -16.8689 -16.8689 -16.8671 -16.8671 -6.3637 -6.3637 -6.1146 -6.1146 -6.1132 -6.1132 -1.4945 -1.4945 0.2324 0.2324 0.2344 0.2344 0.8676 0.8676 0.8732 0.8732 0.8832 0.8832 2.7949 2.7949 2.8260 2.8260 2.8291 2.8291 5.8163 5.8163 5.8177 5.8177 5.9582 5.9582 7.5630 7.5630 7.5735 7.5735 13.4055 13.4055 13.4407 13.4407 13.4496 13.4496 k = 0.4643 0.5000 0.4643 ( 2542 PWs) bands (ev): -22.4649 -22.4649 -16.8748 -16.8748 -16.8695 -16.8695 -16.8666 -16.8666 -6.3620 -6.3620 -6.1133 -6.1133 -6.1109 -6.1109 -1.4875 -1.4875 0.2331 0.2331 0.2365 0.2365 0.8657 0.8657 0.8759 0.8759 0.8861 0.8861 2.7906 2.7906 2.8209 2.8209 2.8264 2.8264 5.8134 5.8134 5.8159 5.8159 5.9558 5.9558 7.5508 7.5508 7.5694 7.5694 13.4119 13.4119 13.4500 13.4500 13.4636 13.4636 k = 0.4554 0.5000 0.4554 ( 2546 PWs) bands (ev): -22.4651 -22.4651 -16.8768 -16.8768 -16.8699 -16.8699 -16.8659 -16.8659 -6.3599 -6.3599 -6.1117 -6.1117 -6.1079 -6.1079 -1.4785 -1.4785 0.2339 0.2339 0.2393 0.2393 0.8631 0.8631 0.8790 0.8790 0.8905 0.8905 2.7850 2.7850 2.8146 2.8146 2.8232 2.8232 5.8096 5.8096 5.8136 5.8136 5.9529 5.9529 7.5353 7.5353 7.5641 7.5641 13.4178 13.4178 13.4641 13.4641 13.4815 13.4815 k = 0.4464 0.5000 0.4464 ( 2546 PWs) bands (ev): -22.4653 -22.4653 -16.8796 -16.8796 -16.8703 -16.8703 -16.8648 -16.8648 -6.3573 -6.3573 -6.1098 -6.1098 -6.1042 -6.1042 -1.4677 -1.4677 0.2350 0.2350 0.2427 0.2427 0.8597 0.8597 0.8827 0.8827 0.8963 0.8963 2.7778 2.7778 2.8070 2.8070 2.8194 2.8194 5.8051 5.8051 5.8109 5.8109 5.9493 5.9493 7.5166 7.5166 7.5577 7.5577 13.4227 13.4227 13.4829 13.4829 13.5032 13.5032 k = 0.4375 0.5000 0.4375 ( 2546 PWs) bands (ev): -22.4656 -22.4656 -16.8829 -16.8829 -16.8706 -16.8706 -16.8636 -16.8636 -6.3543 -6.3543 -6.1075 -6.1075 -6.1000 -6.1000 -1.4550 -1.4550 0.2363 0.2363 0.2467 0.2467 0.8558 0.8558 0.8868 0.8868 0.9035 0.9035 2.7691 2.7691 2.7983 2.7983 2.8152 2.8152 5.7998 5.7998 5.8076 5.8076 5.9452 5.9452 7.4947 7.4947 7.5501 7.5501 13.4271 13.4271 13.5058 13.5058 13.5286 13.5286 k = 0.4286 0.5000 0.4286 ( 2546 PWs) bands (ev): -22.4659 -22.4659 -16.8869 -16.8869 -16.8710 -16.8710 -16.8621 -16.8621 -6.3509 -6.3509 -6.1048 -6.1048 -6.0952 -6.0952 -1.4404 -1.4404 0.2378 0.2378 0.2512 0.2512 0.8513 0.8513 0.8915 0.8915 0.9121 0.9121 2.7588 2.7588 2.7886 2.7886 2.8105 2.8105 5.7936 5.7936 5.8040 5.8040 5.9405 5.9405 7.4697 7.4697 7.5414 7.5414 13.4311 13.4311 13.5323 13.5323 13.5578 13.5578 k = 0.4196 0.5000 0.4196 ( 2538 PWs) bands (ev): -22.4663 -22.4663 -16.8913 -16.8913 -16.8714 -16.8714 -16.8603 -16.8603 -6.3471 -6.3471 -6.1019 -6.1019 -6.0898 -6.0898 -1.4241 -1.4241 0.2395 0.2395 0.2563 0.2563 0.8464 0.8464 0.8966 0.8966 0.9221 0.9221 2.7470 2.7470 2.7779 2.7779 2.8054 2.8054 5.7867 5.7867 5.7999 5.7999 5.9353 5.9353 7.4419 7.4419 7.5316 7.5316 13.4347 13.4347 13.5617 13.5617 13.5904 13.5904 k = 0.4107 0.5000 0.4107 ( 2532 PWs) bands (ev): -22.4666 -22.4666 -16.8962 -16.8962 -16.8718 -16.8718 -16.8584 -16.8584 -6.3429 -6.3429 -6.0986 -6.0986 -6.0838 -6.0838 -1.4060 -1.4060 0.2414 0.2414 0.2619 0.2619 0.8412 0.8412 0.9024 0.9024 0.9333 0.9333 2.7336 2.7336 2.7663 2.7663 2.7999 2.7999 5.7789 5.7789 5.7953 5.7953 5.9295 5.9295 7.4113 7.4113 7.5206 7.5206 13.4380 13.4380 13.5936 13.5936 13.6266 13.6266 k = 0.4018 0.5000 0.4018 ( 2532 PWs) bands (ev): -22.4671 -22.4671 -16.9016 -16.9016 -16.8723 -16.8723 -16.8563 -16.8563 -6.3385 -6.3385 -6.0950 -6.0950 -6.0774 -6.0774 -1.3862 -1.3862 0.2435 0.2435 0.2680 0.2680 0.8358 0.8358 0.9088 0.9088 0.9459 0.9459 2.7189 2.7189 2.7538 2.7538 2.7938 2.7938 5.7702 5.7702 5.7904 5.7904 5.9233 5.9233 7.3780 7.3780 7.5085 7.5085 13.4409 13.4409 13.6274 13.6274 13.6660 13.6660 k = 0.3929 0.5000 0.3929 ( 2540 PWs) bands (ev): -22.4675 -22.4675 -16.9074 -16.9074 -16.8728 -16.8728 -16.8540 -16.8540 -6.3337 -6.3337 -6.0912 -6.0912 -6.0706 -6.0706 -1.3649 -1.3649 0.2459 0.2459 0.2744 0.2744 0.8302 0.8302 0.9157 0.9157 0.9597 0.9597 2.7029 2.7029 2.7406 2.7406 2.7873 2.7873 5.7607 5.7607 5.7850 5.7850 5.9166 5.9166 7.3423 7.3423 7.4953 7.4953 13.4433 13.4433 13.6627 13.6627 13.7086 13.7086 k = 0.3839 0.5000 0.3839 ( 2548 PWs) bands (ev): -22.4680 -22.4680 -16.9137 -16.9137 -16.8733 -16.8733 -16.8515 -16.8515 -6.3287 -6.3287 -6.0871 -6.0871 -6.0633 -6.0633 -1.3421 -1.3421 0.2484 0.2484 0.2813 0.2813 0.8246 0.8246 0.9233 0.9233 0.9748 0.9748 2.6857 2.6857 2.7265 2.7265 2.7803 2.7803 5.7504 5.7504 5.7792 5.7792 5.9095 5.9095 7.3041 7.3041 7.4810 7.4810 13.4451 13.4451 13.6991 13.6991 13.7542 13.7542 k = 0.3750 0.5000 0.3750 ( 2560 PWs) bands (ev): -22.4686 -22.4686 -16.9203 -16.9203 -16.8738 -16.8738 -16.8488 -16.8488 -6.3234 -6.3234 -6.0827 -6.0827 -6.0557 -6.0557 -1.3179 -1.3179 0.2511 0.2511 0.2886 0.2886 0.8191 0.8191 0.9314 0.9314 0.9913 0.9913 2.6675 2.6675 2.7116 2.7116 2.7727 2.7727 5.7393 5.7393 5.7731 5.7731 5.9020 5.9020 7.2638 7.2638 7.4655 7.4655 13.4461 13.4461 13.7359 13.7359 13.8025 13.8025 k = 0.3661 0.5000 0.3661 ( 2556 PWs) bands (ev): -22.4692 -22.4692 -16.9273 -16.9273 -16.8742 -16.8742 -16.8460 -16.8460 -6.3179 -6.3179 -6.0780 -6.0780 -6.0478 -6.0478 -1.2922 -1.2922 0.2541 0.2541 0.2962 0.2962 0.8138 0.8138 0.9403 0.9403 1.0091 1.0091 2.6485 2.6485 2.6960 2.6960 2.7646 2.7646 5.7274 5.7274 5.7668 5.7668 5.8943 5.8943 7.2216 7.2216 7.4491 7.4491 13.4462 13.4462 13.7727 13.7727 13.8533 13.8533 k = 0.3571 0.5000 0.3571 ( 2560 PWs) bands (ev): -22.4698 -22.4698 -16.9347 -16.9347 -16.8747 -16.8747 -16.8430 -16.8430 -6.3123 -6.3123 -6.0732 -6.0732 -6.0396 -6.0396 -1.2654 -1.2654 0.2572 0.2572 0.3041 0.3041 0.8088 0.8088 0.9497 0.9497 1.0283 1.0283 2.6287 2.6287 2.6798 2.6798 2.7559 2.7559 5.7147 5.7147 5.7601 5.7601 5.8862 5.8862 7.1774 7.1774 7.4315 7.4315 13.4453 13.4453 13.8089 13.8089 13.9064 13.9064 k = 0.3482 0.5000 0.3482 ( 2560 PWs) bands (ev): -22.4704 -22.4704 -16.9424 -16.9424 -16.8752 -16.8752 -16.8399 -16.8399 -6.3065 -6.3065 -6.0681 -6.0681 -6.0312 -6.0312 -1.2374 -1.2374 0.2606 0.2606 0.3122 0.3122 0.8043 0.8043 0.9598 0.9598 1.0489 1.0489 2.6083 2.6083 2.6628 2.6628 2.7466 2.7466 5.7013 5.7013 5.7532 5.7532 5.8779 5.8779 7.1317 7.1317 7.4130 7.4130 13.4432 13.4432 13.8439 13.8439 13.9616 13.9616 k = 0.3393 0.5000 0.3393 ( 2568 PWs) bands (ev): -22.4711 -22.4711 -16.9504 -16.9504 -16.8756 -16.8756 -16.8367 -16.8367 -6.3005 -6.3005 -6.0629 -6.0629 -6.0227 -6.0227 -1.2084 -1.2084 0.2642 0.2642 0.3204 0.3204 0.8004 0.8004 0.9705 0.9705 1.0708 1.0708 2.5875 2.5875 2.6452 2.6452 2.7367 2.7367 5.6871 5.6871 5.7459 5.7459 5.8694 5.8694 7.0843 7.0843 7.3934 7.3934 13.4398 13.4398 13.8770 13.8770 14.0187 14.0187 k = 0.3304 0.5000 0.3304 ( 2560 PWs) bands (ev): -22.4718 -22.4718 -16.9586 -16.9586 -16.8761 -16.8761 -16.8333 -16.8333 -6.2944 -6.2944 -6.0574 -6.0574 -6.0141 -6.0141 -1.1784 -1.1784 0.2680 0.2680 0.3289 0.3289 0.7971 0.7971 0.9819 0.9819 1.0941 1.0941 2.5664 2.5664 2.6270 2.6270 2.7262 2.7262 5.6722 5.6722 5.7386 5.7386 5.8607 5.8607 7.0357 7.0357 7.3728 7.3728 13.4351 13.4351 13.9076 13.9076 14.0775 14.0775 k = 0.3214 0.5000 0.3214 ( 2564 PWs) bands (ev): -22.4725 -22.4725 -16.9672 -16.9672 -16.8764 -16.8764 -16.8298 -16.8298 -6.2883 -6.2883 -6.0518 -6.0518 -6.0055 -6.0055 -1.1476 -1.1476 0.2720 0.2720 0.3374 0.3374 0.7947 0.7947 0.9940 0.9940 1.1189 1.1189 2.5451 2.5451 2.6082 2.6082 2.7151 2.7151 5.6565 5.6565 5.7310 5.7310 5.8519 5.8519 6.9858 6.9858 7.3512 7.3512 13.4289 13.4289 13.9349 13.9349 14.1377 14.1377 k = 0.3125 0.5000 0.3125 ( 2568 PWs) bands (ev): -22.4733 -22.4733 -16.9759 -16.9759 -16.8768 -16.8768 -16.8262 -16.8262 -6.2821 -6.2821 -6.0461 -6.0461 -5.9969 -5.9969 -1.1161 -1.1161 0.2761 0.2761 0.3459 0.3459 0.7931 0.7931 1.0067 1.0067 1.1450 1.1450 2.5237 2.5237 2.5889 2.5889 2.7033 2.7033 5.6400 5.6400 5.7233 5.7233 5.8430 5.8430 6.9350 6.9350 7.3287 7.3287 13.4211 13.4211 13.9583 13.9583 14.1992 14.1992 k = 0.3036 0.5000 0.3036 ( 2564 PWs) bands (ev): -22.4741 -22.4741 -16.9848 -16.9848 -16.8771 -16.8771 -16.8225 -16.8225 -6.2758 -6.2758 -6.0402 -6.0402 -5.9883 -5.9883 -1.0840 -1.0840 0.2805 0.2805 0.3543 0.3543 0.7926 0.7926 1.0200 1.0200 1.1725 1.1725 2.5025 2.5025 2.5690 2.5690 2.6909 2.6909 5.6229 5.6229 5.7155 5.7155 5.8340 5.8340 6.8832 6.8832 7.3053 7.3053 13.4118 13.4118 13.9772 13.9772 14.2617 14.2617 k = 0.2946 0.5000 0.2946 ( 2560 PWs) bands (ev): -22.4749 -22.4749 -16.9938 -16.9938 -16.8774 -16.8774 -16.8188 -16.8188 -6.2696 -6.2696 -6.0342 -6.0342 -5.9800 -5.9800 -1.0514 -1.0514 0.2850 0.2850 0.3627 0.3627 0.7932 0.7932 1.0341 1.0341 1.2015 1.2015 2.4816 2.4816 2.5486 2.5486 2.6777 2.6777 5.6052 5.6052 5.7076 5.7076 5.8250 5.8250 6.8308 6.8308 7.2809 7.2809 13.4009 13.4009 13.9910 13.9910 14.3251 14.3251 k = 0.2857 0.5000 0.2857 ( 2564 PWs) bands (ev): -22.4758 -22.4758 -17.0030 -17.0030 -16.8776 -16.8776 -16.8150 -16.8150 -6.2634 -6.2634 -6.0282 -6.0282 -5.9718 -5.9718 -1.0185 -1.0185 0.2897 0.2897 0.3708 0.3708 0.7950 0.7950 1.0488 1.0488 1.2318 1.2318 2.4609 2.4609 2.5277 2.5277 2.6639 2.6639 5.5868 5.5868 5.6996 5.6996 5.8160 5.8160 6.7777 6.7777 7.2557 7.2557 13.3883 13.3883 13.9994 13.9994 14.3892 14.3892 k = 0.2768 0.5000 0.2768 ( 2560 PWs) bands (ev): -22.4766 -22.4766 -17.0122 -17.0122 -16.8777 -16.8777 -16.8111 -16.8111 -6.2572 -6.2572 -6.0221 -6.0221 -5.9638 -5.9638 -0.9853 -0.9853 0.2946 0.2946 0.3788 0.3788 0.7980 0.7980 1.0642 1.0642 1.2635 1.2635 2.4408 2.4408 2.5064 2.5064 2.6494 2.6494 5.5678 5.5678 5.6917 5.6917 5.8070 5.8070 6.7243 6.7243 7.2297 7.2297 13.3742 13.3742 14.0020 14.0020 14.4537 14.4537 k = 0.2679 0.5000 0.2679 ( 2564 PWs) bands (ev): -22.4775 -22.4775 -17.0215 -17.0215 -16.8778 -16.8778 -16.8072 -16.8072 -6.2510 -6.2510 -6.0160 -6.0160 -5.9562 -5.9562 -0.9521 -0.9521 0.2996 0.2996 0.3865 0.3865 0.8025 0.8025 1.0802 1.0802 1.2965 1.2965 2.4213 2.4213 2.4846 2.4846 2.6342 2.6342 5.5483 5.5483 5.6837 5.6837 5.7981 5.7981 6.6705 6.6705 7.2029 7.2029 13.3585 13.3585 13.9987 13.9987 14.5186 14.5186 k = 0.2589 0.5000 0.2589 ( 2564 PWs) bands (ev): -22.4784 -22.4784 -17.0309 -17.0309 -16.8779 -16.8779 -16.8032 -16.8032 -6.2450 -6.2450 -6.0098 -6.0098 -5.9489 -5.9489 -0.9188 -0.9188 0.3048 0.3048 0.3938 0.3938 0.8084 0.8084 1.0970 1.0970 1.3309 1.3309 2.4025 2.4025 2.4624 2.4624 2.6183 2.6183 5.5283 5.5283 5.6758 5.6758 5.7892 5.7892 6.6166 6.6166 7.1754 7.1754 13.3413 13.3413 13.9895 13.9895 14.5835 14.5835 k = 0.2500 0.5000 0.2500 ( 2554 PWs) bands (ev): -22.4793 -22.4793 -17.0403 -17.0403 -16.8779 -16.8779 -16.7992 -16.7992 -6.2390 -6.2390 -6.0036 -6.0036 -5.9418 -5.9418 -0.8856 -0.8856 0.3101 0.3101 0.4007 0.4007 0.8158 0.8158 1.1144 1.1144 1.3665 1.3665 2.3844 2.3844 2.4399 2.4399 2.6017 2.6017 5.5079 5.5079 5.6680 5.6680 5.7805 5.7805 6.5627 6.5627 7.1473 7.1473 13.3226 13.3226 13.9746 13.9746 14.6484 14.6484 k = 0.2411 0.5000 0.2411 ( 2562 PWs) bands (ev): -22.4802 -22.4802 -17.0496 -17.0496 -16.8778 -16.8778 -16.7953 -16.7953 -6.2332 -6.2332 -5.9975 -5.9975 -5.9352 -5.9352 -0.8527 -0.8527 0.3154 0.3154 0.4072 0.4072 0.8248 0.8248 1.1324 1.1324 1.4033 1.4033 2.3672 2.3672 2.4170 2.4170 2.5844 2.5844 5.4870 5.4870 5.6601 5.6601 5.7717 5.7717 6.5089 6.5089 7.1185 7.1185 13.3027 13.3027 13.9543 13.9543 14.7129 14.7129 k = 0.2321 0.5000 0.2321 ( 2568 PWs) bands (ev): -22.4812 -22.4812 -17.0589 -17.0589 -16.8777 -16.8777 -16.7913 -16.7913 -6.2275 -6.2275 -5.9914 -5.9914 -5.9290 -5.9290 -0.8202 -0.8202 0.3209 0.3209 0.4132 0.4132 0.8353 0.8353 1.1511 1.1511 1.4412 1.4412 2.3507 2.3507 2.3939 2.3939 2.5664 2.5664 5.4656 5.4656 5.6525 5.6525 5.7632 5.7632 6.4555 6.4555 7.0891 7.0891 13.2815 13.2815 13.9290 13.9290 14.7771 14.7771 k = 0.2232 0.5000 0.2232 ( 2572 PWs) bands (ev): -22.4821 -22.4821 -17.0681 -17.0681 -16.8775 -16.8775 -16.7874 -16.7874 -6.2219 -6.2219 -5.9854 -5.9854 -5.9233 -5.9233 -0.7880 -0.7880 0.3265 0.3265 0.4186 0.4186 0.8474 0.8474 1.1705 1.1705 1.4802 1.4802 2.3348 2.3348 2.3709 2.3709 2.5477 2.5477 5.4440 5.4440 5.6450 5.6450 5.7548 5.7548 6.4025 6.4025 7.0593 7.0593 13.2593 13.2593 13.8993 13.8993 14.8407 14.8407 k = 0.2143 0.5000 0.2143 ( 2576 PWs) bands (ev): -22.4830 -22.4830 -17.0772 -17.0772 -16.8773 -16.8773 -16.7835 -16.7835 -6.2165 -6.2165 -5.9795 -5.9795 -5.9179 -5.9179 -0.7565 -0.7565 0.3321 0.3321 0.4235 0.4235 0.8611 0.8611 1.1905 1.1905 1.5202 1.5202 2.3191 2.3191 2.3486 2.3486 2.5283 2.5283 5.4222 5.4222 5.6376 5.6376 5.7466 5.7466 6.3501 6.3501 7.0290 7.0290 13.2362 13.2362 13.8657 13.8657 14.9035 14.9035 k = 0.2054 0.5000 0.2054 ( 2576 PWs) bands (ev): -22.4840 -22.4840 -17.0861 -17.0861 -16.8770 -16.8770 -16.7796 -16.7796 -6.2113 -6.2113 -5.9736 -5.9736 -5.9130 -5.9130 -0.7256 -0.7256 0.3378 0.3378 0.4278 0.4278 0.8765 0.8765 1.2111 1.2111 1.5610 1.5610 2.3021 2.3021 2.3283 2.3283 2.5081 2.5081 5.4002 5.4002 5.6304 5.6304 5.7385 5.7385 6.2984 6.2984 6.9985 6.9985 13.2122 13.2122 13.8289 13.8289 14.9443 14.9443 k = 0.1964 0.5000 0.1964 ( 2580 PWs) bands (ev): -22.4849 -22.4849 -17.0949 -17.0949 -16.8767 -16.8767 -16.7758 -16.7758 -6.2063 -6.2063 -5.9679 -5.9679 -5.9085 -5.9085 -0.6954 -0.6954 0.3435 0.3435 0.4315 0.4315 0.8934 0.8934 1.2324 1.2324 1.6024 1.6024 2.2821 2.2821 2.3117 2.3117 2.4874 2.4874 5.3780 5.3780 5.6234 5.6234 5.7307 5.7307 6.2475 6.2475 6.9678 6.9678 13.1877 13.1877 13.7893 13.7893 14.8861 14.8861 k = 0.1875 0.5000 0.1875 ( 2580 PWs) bands (ev): -22.4858 -22.4858 -17.1035 -17.1035 -16.8763 -16.8763 -16.7720 -16.7720 -6.2015 -6.2015 -5.9623 -5.9623 -5.9044 -5.9044 -0.6660 -0.6660 0.3492 0.3492 0.4347 0.4347 0.9120 0.9120 1.2542 1.2542 1.6445 1.6445 2.2591 2.2591 2.2991 2.2991 2.4659 2.4659 5.3558 5.3558 5.6167 5.6167 5.7230 5.7230 6.1977 6.1977 6.9369 6.9369 13.1626 13.1626 13.7477 13.7477 14.8298 14.8298 k = 0.1786 0.5000 0.1786 ( 2580 PWs) bands (ev): -22.4867 -22.4867 -17.1119 -17.1119 -16.8759 -16.8759 -16.7684 -16.7684 -6.1969 -6.1969 -5.9568 -5.9568 -5.9007 -5.9007 -0.6376 -0.6376 0.3548 0.3548 0.4372 0.4372 0.9320 0.9320 1.2767 1.2767 1.6869 1.6869 2.2343 2.2343 2.2891 2.2891 2.4439 2.4439 5.3336 5.3336 5.6102 5.6102 5.7156 5.7156 6.1491 6.1491 6.9061 6.9061 13.1373 13.1373 13.7045 13.7045 14.7756 14.7756 k = 0.1696 0.5000 0.1696 ( 2596 PWs) bands (ev): -22.4876 -22.4876 -17.1201 -17.1201 -16.8755 -16.8755 -16.7648 -16.7648 -6.1925 -6.1925 -5.9516 -5.9516 -5.8974 -5.8974 -0.6102 -0.6102 0.3604 0.3604 0.4391 0.4391 0.9536 0.9536 1.2996 1.2996 1.7296 1.7296 2.2083 2.2083 2.2810 2.2810 2.4212 2.4212 5.3114 5.3114 5.6038 5.6038 5.7082 5.7082 6.1017 6.1017 6.8753 6.8753 13.1119 13.1119 13.6603 13.6603 14.7235 14.7235 k = 0.1607 0.5000 0.1607 ( 2582 PWs) bands (ev): -22.4885 -22.4885 -17.1279 -17.1279 -16.8750 -16.8750 -16.7614 -16.7614 -6.1884 -6.1884 -5.9465 -5.9465 -5.8944 -5.8944 -0.5837 -0.5837 0.3660 0.3660 0.4405 0.4405 0.9765 0.9765 1.3232 1.3232 1.7723 1.7723 2.1815 2.1815 2.2745 2.2745 2.3979 2.3979 5.2896 5.2896 5.5979 5.5979 5.7011 5.7011 6.0560 6.0560 6.8448 6.8448 13.0866 13.0866 13.6155 13.6155 14.6737 14.6737 k = 0.1518 0.5000 0.1518 ( 2578 PWs) bands (ev): -22.4893 -22.4893 -17.1355 -17.1355 -16.8745 -16.8745 -16.7580 -16.7580 -6.1845 -6.1845 -5.9417 -5.9417 -5.8918 -5.8918 -0.5584 -0.5584 0.3715 0.3715 0.4414 0.4414 1.0008 1.0008 1.3472 1.3472 1.8148 1.8148 2.1542 2.1542 2.2694 2.2694 2.3741 2.3741 5.2679 5.2679 5.5922 5.5922 5.6942 5.6942 6.0118 6.0118 6.8147 6.8147 13.0615 13.0615 13.5707 13.5707 14.6262 14.6262 k = 0.1429 0.5000 0.1429 ( 2578 PWs) bands (ev): -22.4901 -22.4901 -17.1427 -17.1427 -16.8739 -16.8739 -16.7548 -16.7548 -6.1809 -6.1809 -5.9371 -5.9371 -5.8895 -5.8895 -0.5343 -0.5343 0.3768 0.3768 0.4418 0.4418 1.0264 1.0264 1.3716 1.3716 1.8569 1.8569 2.1263 2.1263 2.2654 2.2654 2.3498 2.3498 5.2465 5.2465 5.5867 5.5867 5.6873 5.6873 5.9696 5.9696 6.7851 6.7851 13.0369 13.0369 13.5262 13.5262 14.5810 14.5810 k = 0.1339 0.5000 0.1339 ( 2578 PWs) bands (ev): -22.4909 -22.4909 -17.1497 -17.1497 -16.8734 -16.8734 -16.7517 -16.7517 -6.1775 -6.1775 -5.9327 -5.9327 -5.8874 -5.8874 -0.5115 -0.5115 0.3820 0.3820 0.4417 0.4417 1.0532 1.0532 1.3965 1.3965 1.8983 1.8983 2.0981 2.0981 2.2625 2.2625 2.3251 2.3251 5.2256 5.2256 5.5816 5.5816 5.6805 5.6805 5.9294 5.9294 6.7562 6.7562 13.0128 13.0128 13.4825 13.4825 14.5382 14.5382 k = 0.1250 0.5000 0.1250 ( 2586 PWs) bands (ev): -22.4917 -22.4917 -17.1563 -17.1563 -16.8729 -16.8729 -16.7488 -16.7488 -6.1743 -6.1743 -5.9286 -5.9286 -5.8857 -5.8857 -0.4899 -0.4899 0.3870 0.3870 0.4413 0.4413 1.0810 1.0810 1.4217 1.4217 1.9386 1.9386 2.0695 2.0695 2.2604 2.2604 2.3002 2.3002 5.2052 5.2052 5.5767 5.5767 5.6736 5.6736 5.8914 5.8914 6.7281 6.7281 12.9894 12.9894 13.4400 13.4400 14.4979 14.4979 k = 0.1161 0.5000 0.1161 ( 2584 PWs) bands (ev): -22.4924 -22.4924 -17.1625 -17.1625 -16.8724 -16.8724 -16.7460 -16.7460 -6.1715 -6.1715 -5.9248 -5.9248 -5.8841 -5.8841 -0.4696 -0.4696 0.3919 0.3919 0.4405 0.4405 1.1097 1.1097 1.4473 1.4473 1.9773 1.9773 2.0411 2.0411 2.2585 2.2585 2.2756 2.2756 5.1855 5.1855 5.5722 5.5722 5.6665 5.6665 5.8561 5.8561 6.7010 6.7010 12.9669 12.9669 13.3988 13.3988 14.4601 14.4601 k = 0.1071 0.5000 0.1071 ( 2584 PWs) bands (ev): -22.4930 -22.4930 -17.1683 -17.1683 -16.8718 -16.8718 -16.7434 -16.7434 -6.1688 -6.1688 -5.9213 -5.9213 -5.8827 -5.8827 -0.4507 -0.4507 0.3965 0.3965 0.4394 0.4394 1.1393 1.1393 1.4730 1.4730 2.0031 2.0031 2.0237 2.0237 2.2462 2.2462 2.2619 2.2619 5.1665 5.1665 5.5679 5.5679 5.6592 5.6592 5.8236 5.8236 6.6750 6.6750 12.9455 12.9455 13.3595 13.3595 14.4250 14.4250 k = 0.0982 0.5000 0.0982 ( 2594 PWs) bands (ev): -22.4937 -22.4937 -17.1737 -17.1737 -16.8713 -16.8713 -16.7409 -16.7409 -6.1665 -6.1665 -5.9181 -5.9181 -5.8815 -5.8815 -0.4332 -0.4332 0.4008 0.4008 0.4382 0.4382 1.1696 1.1696 1.4989 1.4989 1.9789 1.9789 2.0544 2.0544 2.2214 2.2214 2.2612 2.2612 5.1484 5.1484 5.5640 5.5640 5.6512 5.6512 5.7942 5.7942 6.6503 6.6503 12.9253 12.9253 13.3223 13.3223 14.3924 14.3924 k = 0.0893 0.5000 0.0893 ( 2578 PWs) bands (ev): -22.4943 -22.4943 -17.1787 -17.1787 -16.8708 -16.8708 -16.7387 -16.7387 -6.1643 -6.1643 -5.9152 -5.9152 -5.8803 -5.8803 -0.4171 -0.4171 0.4049 0.4049 0.4368 0.4368 1.2004 1.2004 1.5249 1.5249 1.9495 1.9495 2.0881 2.0881 2.1957 2.1957 2.2620 2.2620 5.1313 5.1313 5.5605 5.5605 5.6425 5.6425 5.7686 5.7686 6.6271 6.6271 12.9063 12.9063 13.2873 13.2873 14.3626 14.3626 k = 0.0804 0.5000 0.0804 ( 2578 PWs) bands (ev): -22.4948 -22.4948 -17.1833 -17.1833 -16.8704 -16.8704 -16.7366 -16.7366 -6.1624 -6.1624 -5.9127 -5.9127 -5.8793 -5.8793 -0.4025 -0.4025 0.4087 0.4087 0.4353 0.4353 1.2315 1.2315 1.5506 1.5506 1.9197 1.9197 2.1197 2.1197 2.1700 2.1700 2.2635 2.2635 5.1154 5.1154 5.5572 5.5572 5.6327 5.6327 5.7468 5.7468 6.6056 6.6056 12.8888 12.8888 13.2550 13.2550 14.3354 14.3354 k = 0.0714 0.5000 0.0714 ( 2580 PWs) bands (ev): -22.4953 -22.4953 -17.1874 -17.1874 -16.8699 -16.8699 -16.7347 -16.7347 -6.1607 -6.1607 -5.9104 -5.9104 -5.8784 -5.8784 -0.3894 -0.3894 0.4121 0.4121 0.4338 0.4338 1.2627 1.2627 1.5761 1.5761 1.8899 1.8899 2.1417 2.1417 2.1516 2.1516 2.2654 2.2654 5.1007 5.1007 5.5542 5.5542 5.6218 5.6218 5.7290 5.7290 6.5858 6.5858 12.8729 12.8729 13.2255 13.2255 14.3110 14.3110 k = 0.0625 0.5000 0.0625 ( 2580 PWs) bands (ev): -22.4957 -22.4957 -17.1911 -17.1911 -16.8695 -16.8695 -16.7331 -16.7331 -6.1593 -6.1593 -5.9085 -5.9085 -5.8776 -5.8776 -0.3778 -0.3778 0.4151 0.4151 0.4324 0.4324 1.2937 1.2937 1.6009 1.6009 1.8604 1.8604 2.1185 2.1185 2.1759 2.1759 2.2676 2.2676 5.0873 5.0873 5.5517 5.5517 5.6103 5.6103 5.7151 5.7151 6.5679 6.5679 12.8585 12.8585 13.1989 13.1989 14.2895 14.2895 k = 0.0536 0.5000 0.0536 ( 2588 PWs) bands (ev): -22.4961 -22.4961 -17.1943 -17.1943 -16.8692 -16.8692 -16.7317 -16.7317 -6.1580 -6.1580 -5.9069 -5.9069 -5.8768 -5.8768 -0.3677 -0.3677 0.4177 0.4177 0.4311 0.4311 1.3241 1.3241 1.6247 1.6247 1.8316 1.8316 2.0943 2.0943 2.1987 2.1987 2.2703 2.2703 5.0754 5.0754 5.5494 5.5494 5.5985 5.5985 5.7044 5.7044 6.5522 6.5522 12.8460 12.8460 13.1756 13.1756 14.2707 14.2707 k = 0.0446 0.5000 0.0446 ( 2588 PWs) bands (ev): -22.4965 -22.4965 -17.1970 -17.1970 -16.8689 -16.8689 -16.7304 -16.7304 -6.1570 -6.1570 -5.9056 -5.9056 -5.8762 -5.8762 -0.3591 -0.3591 0.4199 0.4199 0.4300 0.4300 1.3534 1.3534 1.6470 1.6470 1.8041 1.8041 2.0713 2.0713 2.2179 2.2179 2.2734 2.2734 5.0651 5.0651 5.5475 5.5475 5.5874 5.5874 5.6966 5.6966 6.5386 6.5386 12.8352 12.8352 13.1556 13.1556 14.2548 14.2548 k = 0.0357 0.5000 0.0357 ( 2580 PWs) bands (ev): -22.4967 -22.4967 -17.1992 -17.1992 -16.8686 -16.8686 -16.7294 -16.7294 -6.1561 -6.1561 -5.9046 -5.9046 -5.8756 -5.8756 -0.3521 -0.3521 0.4215 0.4215 0.4293 0.4293 1.3809 1.3809 1.6668 1.6668 1.7789 1.7789 2.0502 2.0502 2.2328 2.2328 2.2771 2.2771 5.0566 5.0566 5.5459 5.5459 5.5775 5.5775 5.6909 5.6909 6.5273 6.5273 12.8263 12.8263 13.1390 13.1390 14.2417 14.2417 k = 0.0268 0.5000 0.0268 ( 2584 PWs) bands (ev): -22.4969 -22.4969 -17.2010 -17.2010 -16.8684 -16.8684 -16.7286 -16.7286 -6.1555 -6.1555 -5.9038 -5.9038 -5.8752 -5.8752 -0.3466 -0.3466 0.4226 0.4226 0.4289 0.4289 1.4054 1.4054 1.6826 1.6826 1.7578 1.7578 2.0318 2.0318 2.2435 2.2435 2.2813 2.2813 5.0498 5.0498 5.5447 5.5447 5.5693 5.5693 5.6868 5.6868 6.5185 6.5185 12.8193 12.8193 13.1260 13.1260 14.2315 14.2315 k = 0.0179 0.5000 0.0179 ( 2584 PWs) bands (ev): -22.4971 -22.4971 -17.2022 -17.2022 -16.8683 -16.8683 -16.7280 -16.7280 -6.1551 -6.1551 -5.9032 -5.9032 -5.8749 -5.8749 -0.3427 -0.3427 0.4231 0.4231 0.4288 0.4288 1.4254 1.4254 1.6919 1.6919 1.7435 1.7435 2.0173 2.0173 2.2501 2.2501 2.2854 2.2854 5.0449 5.0449 5.5438 5.5438 5.5632 5.5632 5.6841 5.6841 6.5121 6.5121 12.8142 12.8142 13.1167 13.1167 14.2243 14.2243 k = 0.0089 0.5000 0.0089 ( 2588 PWs) bands (ev): -22.4972 -22.4972 -17.2030 -17.2030 -16.8682 -16.8682 -16.7277 -16.7277 -6.1548 -6.1548 -5.9029 -5.9029 -5.8747 -5.8747 -0.3403 -0.3403 0.4233 0.4233 0.4288 0.4288 1.4388 1.4388 1.6938 1.6938 1.7381 1.7381 2.0078 2.0078 2.2536 2.2536 2.2884 2.2884 5.0420 5.0420 5.5433 5.5433 5.5594 5.5594 5.6826 5.6826 6.5082 6.5082 12.8112 12.8112 13.1111 13.1111 14.2199 14.2199 k = 0.0000 0.5000-0.0000 ( 2594 PWs) bands (ev): -22.4972 -22.4972 -17.2032 -17.2032 -16.8682 -16.8682 -16.7276 -16.7276 -6.1547 -6.1547 -5.9028 -5.9028 -5.8746 -5.8746 -0.3396 -0.3396 0.4234 0.4234 0.4289 0.4289 1.4436 1.4436 1.6931 1.6931 1.7373 1.7373 2.0045 2.0045 2.2547 2.2547 2.2895 2.2895 5.0409 5.0409 5.5431 5.5431 5.5582 5.5582 5.6820 5.6820 6.5069 6.5069 12.8102 12.8102 13.1092 13.1092 14.2184 14.2184 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -22.4776 -22.4776 -16.9562 -16.9562 -16.8886 -16.8886 -16.8856 -16.8856 -6.2245 -6.2245 -6.0039 -6.0039 -5.8656 -5.8656 -0.9407 -0.9407 0.2242 0.2242 0.4446 0.4446 0.7665 0.7665 1.5466 1.5466 1.5539 1.5539 1.9520 1.9520 1.9832 1.9832 2.8032 2.8032 5.5305 5.5305 5.6239 5.6239 5.8679 5.8679 5.9626 5.9626 7.5782 7.5782 13.6596 13.6596 14.7744 14.7744 15.4415 15.4415 k = 0.5000 0.5000 0.0125 ( 2560 PWs) bands (ev): -22.4776 -22.4776 -16.9560 -16.9560 -16.8886 -16.8886 -16.8856 -16.8856 -6.2247 -6.2247 -6.0041 -6.0041 -5.8661 -5.8661 -0.9414 -0.9414 0.2242 0.2242 0.4453 0.4453 0.7650 0.7650 1.5433 1.5433 1.5507 1.5507 1.9556 1.9556 1.9867 1.9867 2.8032 2.8032 5.5309 5.5309 5.6241 5.6241 5.8679 5.8679 5.9652 5.9652 7.5782 7.5782 13.6593 13.6593 14.7762 14.7762 15.4297 15.4297 k = 0.5000 0.5000 0.0250 ( 2568 PWs) bands (ev): -22.4776 -22.4776 -16.9557 -16.9557 -16.8885 -16.8885 -16.8855 -16.8855 -6.2253 -6.2253 -6.0047 -6.0047 -5.8674 -5.8674 -0.9435 -0.9435 0.2241 0.2241 0.4473 0.4473 0.7607 0.7607 1.5337 1.5337 1.5415 1.5415 1.9660 1.9660 1.9967 1.9967 2.8033 2.8033 5.5325 5.5325 5.6251 5.6251 5.8681 5.8681 5.9733 5.9733 7.5781 7.5781 13.6584 13.6584 14.7819 14.7819 15.3966 15.3966 k = 0.5000 0.5000 0.0375 ( 2576 PWs) bands (ev): -22.4775 -22.4775 -16.9550 -16.9550 -16.8884 -16.8884 -16.8854 -16.8854 -6.2263 -6.2263 -6.0056 -6.0056 -5.8696 -5.8696 -0.9470 -0.9470 0.2242 0.2242 0.4507 0.4507 0.7537 0.7537 1.5188 1.5188 1.5271 1.5271 1.9824 1.9824 2.0125 2.0125 2.8035 2.8035 5.5351 5.5351 5.6267 5.6267 5.8683 5.8683 5.9869 5.9869 7.5781 7.5781 13.6569 13.6569 14.7913 14.7913 15.3472 15.3472 k = 0.5000 0.5000 0.0500 ( 2576 PWs) bands (ev): -22.4773 -22.4773 -16.9541 -16.9541 -16.8882 -16.8882 -16.8852 -16.8852 -6.2277 -6.2277 -6.0068 -6.0068 -5.8726 -5.8726 -0.9517 -0.9517 0.2242 0.2242 0.4555 0.4555 0.7440 0.7440 1.4996 1.4996 1.5085 1.5085 2.0036 2.0036 2.0330 2.0330 2.8037 2.8037 5.5386 5.5386 5.6291 5.6291 5.8687 5.8687 6.0057 6.0057 7.5781 7.5781 13.6549 13.6549 14.8045 14.8045 15.2867 15.2867 k = 0.5000 0.5000 0.0625 ( 2568 PWs) bands (ev): -22.4772 -22.4772 -16.9529 -16.9529 -16.8880 -16.8880 -16.8849 -16.8849 -6.2295 -6.2295 -6.0083 -6.0083 -5.8763 -5.8763 -0.9579 -0.9579 0.2243 0.2243 0.4615 0.4615 0.7318 0.7318 1.4774 1.4774 1.4868 1.4868 2.0285 2.0285 2.0573 2.0573 2.8039 2.8039 5.5431 5.5431 5.6321 5.6321 5.8692 5.8692 6.0298 6.0298 7.5781 7.5781 13.6523 13.6523 14.8215 14.8215 15.2190 15.2190 k = 0.5000 0.5000 0.0750 ( 2568 PWs) bands (ev): -22.4769 -22.4769 -16.9515 -16.9515 -16.8877 -16.8877 -16.8846 -16.8846 -6.2317 -6.2317 -6.0102 -6.0102 -5.8809 -5.8809 -0.9654 -0.9654 0.2245 0.2245 0.4688 0.4688 0.7173 0.7173 1.4529 1.4529 1.4628 1.4628 2.0561 2.0561 2.0843 2.0843 2.8043 2.8043 5.5484 5.5484 5.6357 5.6357 5.8698 5.8698 6.0588 6.0588 7.5781 7.5781 13.6491 13.6491 14.8422 14.8422 15.1468 15.1468 k = 0.5000 0.5000 0.0875 ( 2572 PWs) bands (ev): -22.4767 -22.4767 -16.9499 -16.9499 -16.8874 -16.8874 -16.8843 -16.8843 -6.2342 -6.2342 -6.0123 -6.0123 -5.8862 -5.8862 -0.9743 -0.9743 0.2246 0.2246 0.4773 0.4773 0.7008 0.7008 1.4269 1.4269 1.4372 1.4372 2.0858 2.0858 2.1134 2.1134 2.8046 2.8046 5.5543 5.5543 5.6399 5.6399 5.8705 5.8705 6.0925 6.0925 7.5781 7.5781 13.6454 13.6454 14.8667 14.8667 15.0716 15.0716 k = 0.5000 0.5000 0.1000 ( 2572 PWs) bands (ev): -22.4764 -22.4764 -16.9480 -16.9480 -16.8870 -16.8870 -16.8839 -16.8839 -6.2371 -6.2371 -6.0148 -6.0148 -5.8922 -5.8922 -0.9845 -0.9845 0.2248 0.2248 0.4869 0.4869 0.6824 0.6824 1.4000 1.4000 1.4106 1.4106 2.1168 2.1168 2.1440 2.1440 2.8050 2.8050 5.5610 5.5610 5.6447 5.6447 5.8714 5.8714 6.1308 6.1308 7.5781 7.5781 13.6411 13.6411 14.8948 14.8948 14.9947 14.9947 k = 0.5000 0.5000 0.1125 ( 2572 PWs) bands (ev): -22.4761 -22.4761 -16.9459 -16.9459 -16.8865 -16.8865 -16.8835 -16.8835 -6.2403 -6.2403 -6.0176 -6.0176 -5.8988 -5.8988 -0.9961 -0.9961 0.2250 0.2250 0.4977 0.4977 0.6626 0.6626 1.3726 1.3726 1.3833 1.3833 2.1489 2.1489 2.1757 2.1757 2.8055 2.8055 5.5682 5.5682 5.6501 5.6501 5.8724 5.8724 6.1734 6.1734 7.5782 7.5782 13.6363 13.6363 14.9169 14.9169 14.9265 14.9265 k = 0.5000 0.5000 0.1250 ( 2572 PWs) bands (ev): -22.4758 -22.4758 -16.9436 -16.9436 -16.8861 -16.8861 -16.8830 -16.8830 -6.2438 -6.2438 -6.0206 -6.0206 -5.9061 -5.9061 -1.0090 -1.0090 0.2252 0.2252 0.5094 0.5094 0.6415 0.6415 1.3449 1.3449 1.3558 1.3558 2.1816 2.1816 2.2080 2.2080 2.8060 2.8060 5.5759 5.5759 5.6560 5.6560 5.8735 5.8735 6.2198 6.2198 7.5781 7.5781 13.6309 13.6309 14.8388 14.8388 14.8577 14.8577 k = 0.5000 0.5000 0.1375 ( 2572 PWs) bands (ev): -22.4754 -22.4754 -16.9412 -16.9412 -16.8855 -16.8855 -16.8825 -16.8825 -6.2477 -6.2477 -6.0238 -6.0238 -5.9139 -5.9139 -1.0232 -1.0232 0.2254 0.2254 0.5221 0.5221 0.6194 0.6194 1.3173 1.3173 1.3283 1.3283 2.2147 2.2147 2.2408 2.2408 2.8066 2.8066 5.5842 5.5842 5.6624 5.6624 5.8747 5.8747 6.2697 6.2697 7.5782 7.5782 13.6250 13.6250 14.7608 14.7608 14.7799 14.7799 k = 0.5000 0.5000 0.1500 ( 2556 PWs) bands (ev): -22.4750 -22.4750 -16.9385 -16.9385 -16.8850 -16.8850 -16.8819 -16.8819 -6.2518 -6.2518 -6.0273 -6.0273 -5.9221 -5.9221 -1.0385 -1.0385 0.2257 0.2257 0.5356 0.5356 0.5967 0.5967 1.2900 1.2900 1.3009 1.3009 2.2479 2.2479 2.2737 2.2737 2.8072 2.8072 5.5929 5.5929 5.6693 5.6693 5.8762 5.8762 6.3227 6.3227 7.5782 7.5782 13.6187 13.6187 14.6833 14.6833 14.7026 14.7026 k = 0.5000 0.5000 0.1625 ( 2556 PWs) bands (ev): -22.4745 -22.4745 -16.9357 -16.9357 -16.8844 -16.8844 -16.8813 -16.8813 -6.2562 -6.2562 -6.0310 -6.0310 -5.9309 -5.9309 -1.0551 -1.0551 0.2259 0.2259 0.5499 0.5499 0.5736 0.5736 1.2629 1.2629 1.2739 1.2739 2.2810 2.2810 2.3066 2.3066 2.8078 2.8078 5.6020 5.6020 5.6766 5.6766 5.8777 5.8777 6.3784 6.3784 7.5782 7.5782 13.6118 13.6118 14.6065 14.6065 14.6261 14.6261 k = 0.5000 0.5000 0.1750 ( 2556 PWs) bands (ev): -22.4741 -22.4741 -16.9327 -16.9327 -16.8838 -16.8838 -16.8807 -16.8807 -6.2608 -6.2608 -6.0348 -6.0348 -5.9399 -5.9399 -1.0729 -1.0729 0.2262 0.2262 0.5503 0.5503 0.5649 0.5649 1.2364 1.2364 1.2473 1.2473 2.3139 2.3139 2.3393 2.3393 2.8085 2.8085 5.6115 5.6115 5.6842 5.6842 5.8794 5.8794 6.4364 6.4364 7.5783 7.5783 13.6045 13.6045 14.5307 14.5307 14.5506 14.5506 k = 0.5000 0.5000 0.1875 ( 2556 PWs) bands (ev): -22.4736 -22.4736 -16.9297 -16.9297 -16.8831 -16.8831 -16.8801 -16.8801 -6.2656 -6.2656 -6.0388 -6.0388 -5.9493 -5.9493 -1.0916 -1.0916 0.2264 0.2264 0.5271 0.5271 0.5804 0.5804 1.2105 1.2105 1.2213 1.2213 2.3465 2.3465 2.3717 2.3717 2.8092 2.8092 5.6214 5.6214 5.6921 5.6921 5.8813 5.8813 6.4963 6.4963 7.5783 7.5783 13.5968 13.5968 14.4561 14.4561 14.4763 14.4763 k = 0.5000 0.5000 0.2000 ( 2556 PWs) bands (ev): -22.4732 -22.4732 -16.9265 -16.9265 -16.8825 -16.8825 -16.8794 -16.8794 -6.2707 -6.2707 -6.0430 -6.0430 -5.9590 -5.9590 -1.1114 -1.1114 0.2267 0.2267 0.5041 0.5041 0.5963 0.5963 1.1852 1.1852 1.1959 1.1959 2.3786 2.3786 2.4036 2.4036 2.8099 2.8099 5.6315 5.6315 5.7003 5.7003 5.8833 5.8833 6.5576 6.5576 7.5783 7.5783 13.5886 13.5886 14.3830 14.3830 14.4034 14.4034 k = 0.5000 0.5000 0.2125 ( 2548 PWs) bands (ev): -22.4727 -22.4727 -16.9232 -16.9232 -16.8818 -16.8818 -16.8787 -16.8787 -6.2758 -6.2758 -6.0472 -6.0472 -5.9687 -5.9687 -1.1320 -1.1320 0.2270 0.2270 0.4817 0.4817 0.6127 0.6127 1.1607 1.1607 1.1712 1.1712 2.4101 2.4101 2.4349 2.4349 2.8107 2.8107 5.6419 5.6419 5.7086 5.7086 5.8855 5.8855 6.6200 6.6200 7.5783 7.5783 13.5801 13.5801 14.3115 14.3115 14.3322 14.3322 k = 0.5000 0.5000 0.2250 ( 2548 PWs) bands (ev): -22.4722 -22.4722 -16.9199 -16.9199 -16.8811 -16.8811 -16.8781 -16.8781 -6.2812 -6.2812 -6.0516 -6.0516 -5.9786 -5.9786 -1.1533 -1.1533 0.2273 0.2273 0.4599 0.4599 0.6293 0.6293 1.1369 1.1369 1.1473 1.1473 2.4409 2.4409 2.4656 2.4656 2.8114 2.8114 5.6525 5.6525 5.7171 5.7171 5.8879 5.8879 6.6830 6.6830 7.5783 7.5783 13.5713 13.5713 14.2417 14.2417 14.2627 14.2627 k = 0.5000 0.5000 0.2375 ( 2548 PWs) bands (ev): -22.4716 -22.4716 -16.9165 -16.9165 -16.8804 -16.8804 -16.8774 -16.8774 -6.2866 -6.2866 -6.0559 -6.0559 -5.9885 -5.9885 -1.1752 -1.1752 0.2276 0.2276 0.4388 0.4388 0.6460 0.6460 1.1140 1.1140 1.1242 1.1242 2.4709 2.4709 2.4955 2.4955 2.8122 2.8122 5.6633 5.6633 5.7255 5.7255 5.8906 5.8906 6.7463 6.7463 7.5784 7.5784 13.5622 13.5622 14.1739 14.1739 14.1951 14.1951 k = 0.5000 0.5000 0.2500 ( 2544 PWs) bands (ev): -22.4711 -22.4711 -16.9131 -16.9131 -16.8797 -16.8797 -16.8767 -16.8767 -6.2921 -6.2921 -6.0604 -6.0604 -5.9984 -5.9984 -1.1976 -1.1976 0.2279 0.2279 0.4187 0.4187 0.6628 0.6628 1.0920 1.0920 1.1020 1.1020 2.5000 2.5000 2.5245 2.5245 2.8130 2.8130 5.6742 5.6742 5.7340 5.7340 5.8934 5.8934 6.8095 6.8095 7.5784 7.5784 13.5528 13.5528 14.1082 14.1082 14.1296 14.1296 k = 0.5000 0.5000 0.2625 ( 2544 PWs) bands (ev): -22.4706 -22.4706 -16.9097 -16.9097 -16.8790 -16.8790 -16.8759 -16.8759 -6.2976 -6.2976 -6.0648 -6.0648 -6.0082 -6.0082 -1.2203 -1.2203 0.2281 0.2281 0.3994 0.3994 0.6796 0.6796 1.0708 1.0708 1.0807 1.0807 2.5282 2.5282 2.5525 2.5525 2.8138 2.8138 5.6851 5.6851 5.7423 5.7423 5.8965 5.8965 6.8722 6.8722 7.5784 7.5784 13.5433 13.5433 14.0446 14.0446 14.0663 14.0663 k = 0.5000 0.5000 0.2750 ( 2556 PWs) bands (ev): -22.4701 -22.4701 -16.9064 -16.9064 -16.8783 -16.8783 -16.8753 -16.8753 -6.3032 -6.3032 -6.0691 -6.0691 -6.0179 -6.0179 -1.2431 -1.2431 0.2284 0.2284 0.3811 0.3811 0.6962 0.6962 1.0506 1.0506 1.0604 1.0604 2.5553 2.5553 2.5795 2.5795 2.8146 2.8146 5.6960 5.6960 5.7503 5.7503 5.8998 5.8998 6.9340 6.9340 7.5785 7.5785 13.5337 13.5337 13.9835 13.9835 14.0053 14.0053 k = 0.5000 0.5000 0.2875 ( 2556 PWs) bands (ev): -22.4696 -22.4696 -16.9030 -16.9030 -16.8776 -16.8776 -16.8746 -16.8746 -6.3087 -6.3087 -6.0735 -6.0735 -6.0274 -6.0274 -1.2659 -1.2659 0.2287 0.2287 0.3640 0.3640 0.7125 0.7125 1.0315 1.0315 1.0410 1.0410 2.5813 2.5813 2.6055 2.6055 2.8155 2.8155 5.7069 5.7069 5.7581 5.7581 5.9034 5.9034 6.9946 6.9946 7.5785 7.5785 13.5240 13.5240 13.9248 13.9248 13.9468 13.9468 k = 0.5000 0.5000 0.3000 ( 2556 PWs) bands (ev): -22.4691 -22.4691 -16.8997 -16.8997 -16.8769 -16.8769 -16.8739 -16.8739 -6.3141 -6.3141 -6.0777 -6.0777 -6.0365 -6.0365 -1.2885 -1.2885 0.2289 0.2289 0.3480 0.3480 0.7285 0.7285 1.0133 1.0133 1.0227 1.0227 2.6061 2.6061 2.6302 2.6302 2.8163 2.8163 5.7176 5.7176 5.7656 5.7656 5.9072 5.9072 7.0537 7.0537 7.5785 7.5785 13.5143 13.5143 13.8688 13.8688 13.8909 13.8909 k = 0.5000 0.5000 0.3125 ( 2556 PWs) bands (ev): -22.4686 -22.4686 -16.8966 -16.8966 -16.8762 -16.8762 -16.8732 -16.8732 -6.3195 -6.3195 -6.0818 -6.0818 -6.0454 -6.0454 -1.3108 -1.3108 0.2292 0.2292 0.3331 0.3331 0.7441 0.7441 0.9961 0.9961 1.0053 1.0053 2.6297 2.6297 2.6538 2.6538 2.8171 2.8171 5.7281 5.7281 5.7726 5.7726 5.9112 5.9112 7.1109 7.1109 7.5785 7.5785 13.5046 13.5046 13.8155 13.8155 13.8378 13.8378 k = 0.5000 0.5000 0.3250 ( 2548 PWs) bands (ev): -22.4682 -22.4682 -16.8935 -16.8935 -16.8755 -16.8755 -16.8726 -16.8726 -6.3247 -6.3247 -6.0858 -6.0858 -6.0539 -6.0539 -1.3325 -1.3325 0.2295 0.2295 0.3193 0.3193 0.7591 0.7591 0.9800 0.9800 0.9890 0.9890 2.6520 2.6520 2.6761 2.6761 2.8179 2.8179 5.7385 5.7385 5.7792 5.7792 5.9155 5.9155 7.1660 7.1660 7.5786 7.5786 13.4951 13.4951 13.7651 13.7651 13.7874 13.7874 k = 0.5000 0.5000 0.3375 ( 2548 PWs) bands (ev): -22.4677 -22.4677 -16.8905 -16.8905 -16.8749 -16.8749 -16.8720 -16.8720 -6.3297 -6.3297 -6.0896 -6.0896 -6.0620 -6.0620 -1.3535 -1.3535 0.2297 0.2297 0.3066 0.3066 0.7735 0.7735 0.9649 0.9649 0.9738 0.9738 2.6729 2.6729 2.6970 2.6970 2.8188 2.8188 5.7484 5.7484 5.7853 5.7853 5.9199 5.9199 7.2186 7.2186 7.5786 7.5786 13.4857 13.4857 13.7176 13.7176 13.7401 13.7401 k = 0.5000 0.5000 0.3500 ( 2540 PWs) bands (ev): -22.4673 -22.4673 -16.8877 -16.8877 -16.8742 -16.8742 -16.8714 -16.8714 -6.3345 -6.3345 -6.0933 -6.0933 -6.0696 -6.0696 -1.3737 -1.3737 0.2300 0.2300 0.2950 0.2950 0.7871 0.7871 0.9509 0.9509 0.9596 0.9596 2.6924 2.6924 2.7166 2.7166 2.8196 2.8196 5.7580 5.7580 5.7909 5.7909 5.9245 5.9245 7.2686 7.2686 7.5786 7.5786 13.4766 13.4766 13.6734 13.6734 13.6957 13.6957 k = 0.5000 0.5000 0.3625 ( 2536 PWs) bands (ev): -22.4669 -22.4669 -16.8851 -16.8851 -16.8736 -16.8736 -16.8708 -16.8708 -6.3391 -6.3391 -6.0967 -6.0967 -6.0767 -6.0767 -1.3928 -1.3928 0.2302 0.2302 0.2845 0.2845 0.8000 0.8000 0.9379 0.9379 0.9466 0.9466 2.7103 2.7103 2.7347 2.7347 2.8205 2.8205 5.7671 5.7671 5.7959 5.7959 5.9291 5.9291 7.3156 7.3156 7.5786 7.5786 13.4678 13.4678 13.6323 13.6323 13.6546 13.6546 k = 0.5000 0.5000 0.3750 ( 2536 PWs) bands (ev): -22.4665 -22.4665 -16.8826 -16.8826 -16.8730 -16.8730 -16.8703 -16.8703 -6.3435 -6.3435 -6.0999 -6.0999 -6.0833 -6.0833 -1.4108 -1.4108 0.2304 0.2304 0.2750 0.2750 0.8120 0.8120 0.9261 0.9261 0.9346 0.9346 2.7268 2.7268 2.7514 2.7514 2.8214 2.8214 5.7756 5.7756 5.8004 5.8004 5.9336 5.9336 7.3593 7.3593 7.5786 7.5786 13.4594 13.4594 13.5946 13.5946 13.6166 13.6166 k = 0.5000 0.5000 0.3875 ( 2536 PWs) bands (ev): -22.4662 -22.4662 -16.8804 -16.8804 -16.8724 -16.8724 -16.8698 -16.8698 -6.3475 -6.3475 -6.1029 -6.1029 -6.0894 -6.0894 -1.4276 -1.4276 0.2306 0.2306 0.2665 0.2665 0.8230 0.8230 0.9154 0.9154 0.9238 0.9238 2.7417 2.7417 2.7667 2.7667 2.8224 2.8224 5.7836 5.7836 5.8043 5.8043 5.9381 5.9381 7.3996 7.3996 7.5787 7.5787 13.4513 13.4513 13.5604 13.5604 13.5820 13.5820 k = 0.5000 0.5000 0.4000 ( 2544 PWs) bands (ev): -22.4659 -22.4659 -16.8784 -16.8784 -16.8718 -16.8718 -16.8694 -16.8694 -6.3512 -6.3512 -6.1056 -6.1056 -6.0950 -6.0950 -1.4429 -1.4429 0.2308 0.2308 0.2589 0.2589 0.8331 0.8331 0.9057 0.9057 0.9141 0.9141 2.7549 2.7549 2.7803 2.7803 2.8235 2.8235 5.7908 5.7908 5.8078 5.8078 5.9423 5.9423 7.4361 7.4361 7.5787 7.5787 13.4435 13.4435 13.5299 13.5299 13.5508 13.5508 k = 0.5000 0.5000 0.4125 ( 2544 PWs) bands (ev): -22.4656 -22.4656 -16.8768 -16.8768 -16.8712 -16.8712 -16.8690 -16.8690 -6.3545 -6.3545 -6.1080 -6.1080 -6.0999 -6.0999 -1.4567 -1.4567 0.2310 0.2310 0.2524 0.2524 0.8420 0.8420 0.8972 0.8972 0.9056 0.9056 2.7663 2.7663 2.7925 2.7925 2.8246 2.8246 5.7974 5.7974 5.8107 5.8107 5.9464 5.9464 7.4688 7.4688 7.5787 7.5787 13.4360 13.4360 13.5033 13.5033 13.5231 13.5231 k = 0.5000 0.5000 0.4250 ( 2544 PWs) bands (ev): -22.4653 -22.4653 -16.8754 -16.8754 -16.8705 -16.8705 -16.8687 -16.8687 -6.3575 -6.3575 -6.1102 -6.1102 -6.1042 -6.1042 -1.4688 -1.4688 0.2311 0.2311 0.2467 0.2467 0.8499 0.8499 0.8898 0.8898 0.8983 0.8983 2.7761 2.7761 2.8031 2.8031 2.8259 2.8259 5.8032 5.8032 5.8133 5.8133 5.9500 5.9500 7.4975 7.4975 7.5787 7.5787 13.4286 13.4286 13.4808 13.4808 13.4990 13.4990 k = 0.5000 0.5000 0.4375 ( 2544 PWs) bands (ev): -22.4651 -22.4651 -16.8743 -16.8743 -16.8698 -16.8698 -16.8684 -16.8684 -6.3600 -6.3600 -6.1120 -6.1120 -6.1079 -6.1079 -1.4792 -1.4792 0.2312 0.2312 0.2420 0.2420 0.8564 0.8564 0.8836 0.8836 0.8922 0.8922 2.7840 2.7840 2.8120 2.8120 2.8273 2.8273 5.8082 5.8082 5.8154 5.8154 5.9532 5.9532 7.5220 7.5220 7.5787 7.5787 13.4211 13.4211 13.4629 13.4629 13.4784 13.4784 k = 0.5000 0.5000 0.4500 ( 2540 PWs) bands (ev): -22.4649 -22.4649 -16.8736 -16.8736 -16.8691 -16.8691 -16.8681 -16.8681 -6.3621 -6.3621 -6.1135 -6.1135 -6.1109 -6.1109 -1.4879 -1.4879 0.2313 0.2313 0.2382 0.2382 0.8617 0.8617 0.8784 0.8784 0.8873 0.8873 2.7902 2.7902 2.8194 2.8194 2.8288 2.8288 5.8124 5.8124 5.8171 5.8171 5.9560 5.9560 7.5423 7.5423 7.5787 7.5787 13.4133 13.4133 13.4497 13.4497 13.4616 13.4616 k = 0.5000 0.5000 0.4625 ( 2540 PWs) bands (ev): -22.4648 -22.4648 -16.8730 -16.8730 -16.8685 -16.8685 -16.8679 -16.8679 -6.3638 -6.3638 -6.1147 -6.1147 -6.1132 -6.1132 -1.4947 -1.4947 0.2314 0.2314 0.2353 0.2353 0.8656 0.8656 0.8745 0.8745 0.8838 0.8838 2.7948 2.7948 2.8252 2.8252 2.8302 2.8302 5.8156 5.8156 5.8184 5.8184 5.9582 5.9582 7.5582 7.5582 7.5787 7.5787 13.4058 13.4058 13.4408 13.4408 13.4484 13.4484 k = 0.5000 0.5000 0.4750 ( 2516 PWs) bands (ev): -22.4647 -22.4647 -16.8727 -16.8727 -16.8681 -16.8681 -16.8678 -16.8678 -6.3649 -6.3649 -6.1155 -6.1155 -6.1149 -6.1149 -1.4995 -1.4995 0.2315 0.2315 0.2332 0.2332 0.8680 0.8680 0.8716 0.8716 0.8817 0.8817 2.7979 2.7979 2.8293 2.8293 2.8315 2.8315 5.8182 5.8182 5.8193 5.8193 5.9599 5.9599 7.5696 7.5696 7.5788 7.5788 13.3996 13.3996 13.4354 13.4354 13.4390 13.4390 k = 0.5000 0.5000 0.4875 ( 2512 PWs) bands (ev): -22.4646 -22.4646 -16.8725 -16.8725 -16.8678 -16.8678 -16.8677 -16.8677 -6.3656 -6.3656 -6.1160 -6.1160 -6.1159 -6.1159 -1.5024 -1.5024 0.2315 0.2315 0.2320 0.2320 0.8691 0.8691 0.8699 0.8699 0.8808 0.8808 2.7996 2.7996 2.8318 2.8318 2.8323 2.8323 5.8196 5.8196 5.8199 5.8199 5.9609 5.9609 7.5765 7.5765 7.5788 7.5788 13.3955 13.3955 13.4324 13.4324 13.4333 13.4333 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -22.4646 -22.4646 -16.8724 -16.8724 -16.8677 -16.8677 -16.8677 -16.8677 -6.3659 -6.3659 -6.1162 -6.1162 -6.1162 -6.1162 -1.5034 -1.5034 0.2315 0.2315 0.2315 0.2315 0.8694 0.8694 0.8694 0.8694 0.8806 0.8806 2.8002 2.8002 2.8326 2.8326 2.8326 2.8326 5.8201 5.8201 5.8201 5.8201 5.9612 5.9612 7.5788 7.5788 7.5788 7.5788 13.3941 13.3941 13.4314 13.4314 13.4314 13.4314 Writing output data file KNiF3.save init_run : 0.21s CPU 0.39s WALL ( 1 calls) electrons : 74.20s CPU 76.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 74.19s CPU 76.08s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 307 calls) cegterg : 67.94s CPU 69.13s WALL ( 364 calls) Called by sum_band: Called by *egterg: h_psi : 32.44s CPU 33.41s WALL ( 6189 calls) s_psi : 2.28s CPU 2.27s WALL ( 6189 calls) g_psi : 0.10s CPU 0.11s WALL ( 5518 calls) cdiaghg : 30.94s CPU 31.21s WALL ( 5825 calls) cegterg:over : 2.59s CPU 2.74s WALL ( 5518 calls) cegterg:upda : 1.88s CPU 1.84s WALL ( 5518 calls) cegterg:last : 1.22s CPU 1.33s WALL ( 978 calls) cdiaghg:chol : 1.63s CPU 1.66s WALL ( 5825 calls) cdiaghg:inve : 1.04s CPU 1.04s WALL ( 5825 calls) cdiaghg:para : 1.93s CPU 1.82s WALL ( 11650 calls) Called by h_psi: h_psi:vloc : 27.25s CPU 28.14s WALL ( 6189 calls) h_psi:vnl : 5.13s CPU 5.18s WALL ( 6189 calls) add_vuspsi : 2.57s CPU 2.62s WALL ( 6189 calls) General routines calbec : 2.54s CPU 2.54s WALL ( 6189 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 25.41s CPU 26.16s WALL ( 577660 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.21s WALL ( 614 calls) Parallel routines fft_scatter : 13.30s CPU 13.57s WALL ( 577683 calls) PWSCF : 1m26.20s CPU 1m41.55s WALL This run was terminated on: 17:48:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=