Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:19:54 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: ./ZnAgF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 23 7 1045 521 87 Max 38 24 8 1050 530 90 Sum 1361 861 261 37705 18949 3191 bravais-lattice index = 14 lattice parameter (alat) = 7.3510 a.u. unit-cell volume = 397.2330 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 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)= 7.351034 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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) Zn 12.00 65.40900 Zn( 1.00) Ag 11.00 107.86820 Ag( 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= 315 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031746 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031746 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031746 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031746 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031746 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031746 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031746 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031746 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031746 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031746 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031746 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031746 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031746 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031746 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031746 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031746 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031746 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031746 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031746 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031746 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031746 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031746 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031746 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031746 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031746 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031746 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031746 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031746 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031746 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031746 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031746 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031746 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031746 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031746 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031746 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031746 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031746 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031746 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031746 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031746 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031746 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031746 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031746 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031746 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031746 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031746 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031746 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031746 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031746 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031746 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031746 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031746 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031746 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031746 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031746 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031746 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031746 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031746 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031746 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031746 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031746 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031746 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031746 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031746 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031746 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031746 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031746 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031746 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031746 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031746 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031746 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031746 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031746 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031746 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031746 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031746 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031746 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031746 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031746 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031746 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031746 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031746 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031746 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031746 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031746 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031746 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031746 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031746 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031746 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031746 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031746 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031746 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031746 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031746 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031746 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031746 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031746 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031746 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031746 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031746 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031746 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031746 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031746 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031746 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031746 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031746 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031746 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031746 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031746 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031746 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031746 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031746 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031746 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031746 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031746 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031746 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031746 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031746 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031746 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031746 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031746 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031746 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031746 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031746 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031746 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031746 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031746 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031746 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031746 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031746 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031746 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031746 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031746 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031746 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031746 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031746 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031746 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031746 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031746 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031746 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 145) = ( 0.0071429 0.0071429 0.0071429), wk = 0.0031746 k( 146) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0031746 k( 147) = ( 0.0214286 0.0214286 0.0214286), wk = 0.0031746 k( 148) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0031746 k( 149) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031746 k( 150) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0031746 k( 151) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0031746 k( 152) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0031746 k( 153) = ( 0.0642857 0.0642857 0.0642857), wk = 0.0031746 k( 154) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031746 k( 155) = ( 0.0785714 0.0785714 0.0785714), wk = 0.0031746 k( 156) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0031746 k( 157) = ( 0.0928571 0.0928571 0.0928571), wk = 0.0031746 k( 158) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031746 k( 159) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031746 k( 160) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0031746 k( 161) = ( 0.1214286 0.1214286 0.1214286), wk = 0.0031746 k( 162) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0031746 k( 163) = ( 0.1357143 0.1357143 0.1357143), wk = 0.0031746 k( 164) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031746 k( 165) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0031746 k( 166) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0031746 k( 167) = ( 0.1642857 0.1642857 0.1642857), wk = 0.0031746 k( 168) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0031746 k( 169) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031746 k( 170) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0031746 k( 171) = ( 0.1928571 0.1928571 0.1928571), wk = 0.0031746 k( 172) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031746 k( 173) = ( 0.2071429 0.2071429 0.2071429), wk = 0.0031746 k( 174) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031746 k( 175) = ( 0.2214286 0.2214286 0.2214286), wk = 0.0031746 k( 176) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0031746 k( 177) = ( 0.2357143 0.2357143 0.2357143), wk = 0.0031746 k( 178) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0031746 k( 179) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 k( 180) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0031746 k( 181) = ( 0.2642857 0.2642857 0.2642857), wk = 0.0031746 k( 182) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0031746 k( 183) = ( 0.2785714 0.2785714 0.2785714), wk = 0.0031746 k( 184) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031746 k( 185) = ( 0.2928571 0.2928571 0.2928571), wk = 0.0031746 k( 186) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031746 k( 187) = ( 0.3071429 0.3071429 0.3071429), wk = 0.0031746 k( 188) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0031746 k( 189) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031746 k( 190) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0031746 k( 191) = ( 0.3357143 0.3357143 0.3357143), wk = 0.0031746 k( 192) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0031746 k( 193) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0031746 k( 194) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031746 k( 195) = ( 0.3642857 0.3642857 0.3642857), wk = 0.0031746 k( 196) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0031746 k( 197) = ( 0.3785714 0.3785714 0.3785714), wk = 0.0031746 k( 198) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0031746 k( 199) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031746 k( 200) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031746 k( 201) = ( 0.4071429 0.4071429 0.4071429), wk = 0.0031746 k( 202) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0031746 k( 203) = ( 0.4214286 0.4214286 0.4214286), wk = 0.0031746 k( 204) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031746 k( 205) = ( 0.4357143 0.4357143 0.4357143), wk = 0.0031746 k( 206) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0031746 k( 207) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0031746 k( 208) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0031746 k( 209) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031746 k( 210) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0031746 k( 211) = ( 0.4785714 0.4785714 0.4785714), wk = 0.0031746 k( 212) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0031746 k( 213) = ( 0.4928571 0.4928571 0.4928571), wk = 0.0031746 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 216) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031746 k( 217) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031746 k( 218) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031746 k( 219) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031746 k( 220) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031746 k( 221) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031746 k( 222) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031746 k( 223) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031746 k( 224) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031746 k( 225) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031746 k( 226) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031746 k( 227) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031746 k( 228) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031746 k( 229) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031746 k( 230) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031746 k( 231) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031746 k( 232) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031746 k( 233) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031746 k( 234) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031746 k( 235) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031746 k( 236) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031746 k( 237) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031746 k( 238) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031746 k( 239) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031746 k( 240) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031746 k( 241) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031746 k( 242) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031746 k( 243) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031746 k( 244) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031746 k( 245) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031746 k( 246) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031746 k( 247) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031746 k( 248) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031746 k( 249) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031746 k( 250) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031746 k( 251) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031746 k( 252) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031746 k( 253) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031746 k( 254) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031746 k( 255) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031746 k( 256) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031746 k( 257) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031746 k( 258) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031746 k( 259) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031746 k( 260) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031746 k( 261) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031746 k( 262) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031746 k( 263) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031746 k( 264) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031746 k( 265) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031746 k( 266) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031746 k( 267) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031746 k( 268) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031746 k( 269) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031746 k( 270) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031746 k( 271) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031746 k( 272) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031746 k( 273) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031746 k( 274) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031746 k( 275) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031746 k( 276) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031746 k( 277) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031746 k( 278) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031746 k( 279) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031746 k( 280) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031746 k( 281) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031746 k( 282) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031746 k( 283) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031746 k( 284) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031746 k( 285) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031746 k( 286) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031746 k( 287) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031746 k( 288) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031746 k( 289) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031746 k( 290) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031746 k( 291) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031746 k( 292) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031746 k( 293) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031746 k( 294) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031746 k( 295) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031746 k( 296) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031746 k( 297) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031746 k( 298) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031746 k( 299) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031746 k( 300) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031746 k( 301) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031746 k( 302) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031746 k( 303) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031746 k( 304) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031746 k( 305) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031746 k( 306) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031746 k( 307) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031746 k( 308) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031746 k( 309) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031746 k( 310) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031746 k( 311) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031746 k( 312) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031746 k( 313) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031746 k( 314) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031746 k( 315) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031746 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031746 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031746 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031746 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031746 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031746 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031746 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031746 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031746 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031746 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031746 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031746 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031746 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031746 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031746 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031746 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031746 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031746 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031746 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031746 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031746 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031746 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031746 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031746 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031746 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031746 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031746 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031746 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031746 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031746 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031746 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031746 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031746 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031746 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031746 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031746 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031746 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031746 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031746 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031746 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031746 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031746 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031746 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031746 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031746 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031746 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031746 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031746 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031746 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031746 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031746 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031746 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031746 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031746 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031746 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031746 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031746 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031746 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031746 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031746 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031746 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031746 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031746 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031746 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031746 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031746 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031746 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031746 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031746 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031746 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031746 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031746 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031746 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031746 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031746 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031746 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031746 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031746 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031746 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031746 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031746 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031746 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031746 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031746 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031746 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031746 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031746 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031746 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031746 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031746 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031746 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031746 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031746 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031746 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031746 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031746 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031746 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031746 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031746 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031746 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031746 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031746 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031746 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031746 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031746 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031746 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031746 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031746 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031746 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031746 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031746 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031746 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031746 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031746 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031746 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031746 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031746 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031746 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031746 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031746 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031746 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031746 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031746 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031746 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031746 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031746 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031746 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031746 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031746 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031746 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031746 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031746 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031746 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031746 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031746 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031746 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031746 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031746 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031746 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031746 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031746 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031746 k( 145) = ( 0.0071429 0.0071429 0.0071429), wk = 0.0031746 k( 146) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0031746 k( 147) = ( 0.0214286 0.0214286 0.0214286), wk = 0.0031746 k( 148) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0031746 k( 149) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031746 k( 150) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0031746 k( 151) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0031746 k( 152) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0031746 k( 153) = ( 0.0642857 0.0642857 0.0642857), wk = 0.0031746 k( 154) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031746 k( 155) = ( 0.0785714 0.0785714 0.0785714), wk = 0.0031746 k( 156) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0031746 k( 157) = ( 0.0928571 0.0928571 0.0928571), wk = 0.0031746 k( 158) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031746 k( 159) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031746 k( 160) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0031746 k( 161) = ( 0.1214286 0.1214286 0.1214286), wk = 0.0031746 k( 162) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0031746 k( 163) = ( 0.1357143 0.1357143 0.1357143), wk = 0.0031746 k( 164) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031746 k( 165) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0031746 k( 166) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0031746 k( 167) = ( 0.1642857 0.1642857 0.1642857), wk = 0.0031746 k( 168) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0031746 k( 169) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031746 k( 170) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0031746 k( 171) = ( 0.1928571 0.1928571 0.1928571), wk = 0.0031746 k( 172) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031746 k( 173) = ( 0.2071429 0.2071429 0.2071429), wk = 0.0031746 k( 174) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031746 k( 175) = ( 0.2214286 0.2214286 0.2214286), wk = 0.0031746 k( 176) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0031746 k( 177) = ( 0.2357143 0.2357143 0.2357143), wk = 0.0031746 k( 178) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0031746 k( 179) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031746 k( 180) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0031746 k( 181) = ( 0.2642857 0.2642857 0.2642857), wk = 0.0031746 k( 182) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0031746 k( 183) = ( 0.2785714 0.2785714 0.2785714), wk = 0.0031746 k( 184) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031746 k( 185) = ( 0.2928571 0.2928571 0.2928571), wk = 0.0031746 k( 186) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031746 k( 187) = ( 0.3071429 0.3071429 0.3071429), wk = 0.0031746 k( 188) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0031746 k( 189) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031746 k( 190) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0031746 k( 191) = ( 0.3357143 0.3357143 0.3357143), wk = 0.0031746 k( 192) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0031746 k( 193) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0031746 k( 194) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031746 k( 195) = ( 0.3642857 0.3642857 0.3642857), wk = 0.0031746 k( 196) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0031746 k( 197) = ( 0.3785714 0.3785714 0.3785714), wk = 0.0031746 k( 198) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0031746 k( 199) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031746 k( 200) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031746 k( 201) = ( 0.4071429 0.4071429 0.4071429), wk = 0.0031746 k( 202) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0031746 k( 203) = ( 0.4214286 0.4214286 0.4214286), wk = 0.0031746 k( 204) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031746 k( 205) = ( 0.4357143 0.4357143 0.4357143), wk = 0.0031746 k( 206) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0031746 k( 207) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0031746 k( 208) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0031746 k( 209) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031746 k( 210) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0031746 k( 211) = ( 0.4785714 0.4785714 0.4785714), wk = 0.0031746 k( 212) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0031746 k( 213) = ( 0.4928571 0.4928571 0.4928571), wk = 0.0031746 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 k( 216) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031746 k( 217) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031746 k( 218) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031746 k( 219) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031746 k( 220) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031746 k( 221) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031746 k( 222) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031746 k( 223) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031746 k( 224) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031746 k( 225) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031746 k( 226) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031746 k( 227) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031746 k( 228) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031746 k( 229) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031746 k( 230) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031746 k( 231) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031746 k( 232) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031746 k( 233) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031746 k( 234) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031746 k( 235) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031746 k( 236) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031746 k( 237) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031746 k( 238) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031746 k( 239) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031746 k( 240) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031746 k( 241) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031746 k( 242) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031746 k( 243) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031746 k( 244) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031746 k( 245) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031746 k( 246) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031746 k( 247) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031746 k( 248) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031746 k( 249) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031746 k( 250) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031746 k( 251) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031746 k( 252) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031746 k( 253) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031746 k( 254) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031746 k( 255) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031746 k( 256) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031746 k( 257) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031746 k( 258) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031746 k( 259) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031746 k( 260) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031746 k( 261) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031746 k( 262) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031746 k( 263) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031746 k( 264) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031746 k( 265) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031746 k( 266) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031746 k( 267) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031746 k( 268) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031746 k( 269) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031746 k( 270) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031746 k( 271) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031746 k( 272) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031746 k( 273) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031746 k( 274) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031746 k( 275) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031746 k( 276) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031746 k( 277) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031746 k( 278) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031746 k( 279) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031746 k( 280) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031746 k( 281) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031746 k( 282) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031746 k( 283) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031746 k( 284) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031746 k( 285) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031746 k( 286) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031746 k( 287) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031746 k( 288) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031746 k( 289) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031746 k( 290) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031746 k( 291) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031746 k( 292) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031746 k( 293) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031746 k( 294) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031746 k( 295) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031746 k( 296) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031746 k( 297) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031746 k( 298) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031746 k( 299) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031746 k( 300) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031746 k( 301) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031746 k( 302) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031746 k( 303) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031746 k( 304) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031746 k( 305) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031746 k( 306) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031746 k( 307) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031746 k( 308) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031746 k( 309) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031746 k( 310) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031746 k( 311) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031746 k( 312) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031746 k( 313) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031746 k( 314) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031746 k( 315) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031746 Dense grid: 37705 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18949 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 144, 52) NL pseudopotentials 0.12 Mb ( 72, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1050) G-vector shells 0.00 Mb ( 252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.46 Mb ( 144, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.17 Mb ( 110, 2, 52) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./ZnAgF3.save/charge-density.dat Starting wfc are 60 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.1 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 4.6 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 5.7 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 6.2 secs Computing kpt #: 15 total cpu time spent up to now is 6.4 secs Computing kpt #: 16 total cpu time spent up to now is 6.7 secs Computing kpt #: 17 total cpu time spent up to now is 6.9 secs Computing kpt #: 18 total cpu time spent up to now is 7.2 secs Computing kpt #: 19 total cpu time spent up to now is 7.4 secs Computing kpt #: 20 total cpu time spent up to now is 7.7 secs Computing kpt #: 21 total cpu time spent up to now is 8.0 secs Computing kpt #: 22 total cpu time spent up to now is 8.2 secs Computing kpt #: 23 total cpu time spent up to now is 8.5 secs Computing kpt #: 24 total cpu time spent up to now is 8.7 secs Computing kpt #: 25 total cpu time spent up to now is 9.0 secs Computing kpt #: 26 total cpu time spent up to now is 9.3 secs Computing kpt #: 27 total cpu time spent up to now is 9.5 secs Computing kpt #: 28 total cpu time spent up to now is 9.7 secs Computing kpt #: 29 total cpu time spent up to now is 10.0 secs Computing kpt #: 30 total cpu time spent up to now is 10.2 secs Computing kpt #: 31 total cpu time spent up to now is 10.5 secs Computing kpt #: 32 total cpu time spent up to now is 10.7 secs Computing kpt #: 33 total cpu time spent up to now is 11.0 secs Computing kpt #: 34 total cpu time spent up to now is 11.2 secs Computing kpt #: 35 total cpu time spent up to now is 11.5 secs Computing kpt #: 36 total cpu time spent up to now is 11.7 secs Computing kpt #: 37 total cpu time spent up to now is 12.0 secs Computing kpt #: 38 total cpu time spent up to now is 12.2 secs Computing kpt #: 39 total cpu time spent up to now is 12.5 secs Computing kpt #: 40 total cpu time spent up to now is 12.7 secs Computing kpt #: 41 total cpu time spent up to now is 12.9 secs Computing kpt #: 42 total cpu time spent up to now is 13.2 secs Computing kpt #: 43 total cpu time spent up to now is 13.4 secs Computing kpt #: 44 total cpu time spent up to now is 13.7 secs Computing kpt #: 45 total cpu time spent up to now is 13.9 secs Computing kpt #: 46 total cpu time spent up to now is 14.2 secs Computing kpt #: 47 total cpu time spent up to now is 14.4 secs Computing kpt #: 48 total cpu time spent up to now is 14.7 secs Computing kpt #: 49 total cpu time spent up to now is 15.0 secs Computing kpt #: 50 total cpu time spent up to now is 15.2 secs Computing kpt #: 51 total cpu time spent up to now is 15.5 secs Computing kpt #: 52 total cpu time spent up to now is 15.8 secs Computing kpt #: 53 total cpu time spent up to now is 16.0 secs Computing kpt #: 54 total cpu time spent up to now is 16.2 secs Computing kpt #: 55 total cpu time spent up to now is 16.5 secs Computing kpt #: 56 total cpu time spent up to now is 16.7 secs Computing kpt #: 57 total cpu time spent up to now is 16.9 secs Computing kpt #: 58 total cpu time spent up to now is 17.2 secs Computing kpt #: 59 total cpu time spent up to now is 17.4 secs Computing kpt #: 60 total cpu time spent up to now is 17.6 secs Computing kpt #: 61 total cpu time spent up to now is 17.8 secs Computing kpt #: 62 total cpu time spent up to now is 18.0 secs Computing kpt #: 63 total cpu time spent up to now is 18.3 secs Computing kpt #: 64 total cpu time spent up to now is 18.5 secs Computing kpt #: 65 total cpu time spent up to now is 18.7 secs Computing kpt #: 66 total cpu time spent up to now is 18.9 secs Computing kpt #: 67 total cpu time spent up to now is 19.1 secs Computing kpt #: 68 total cpu time spent up to now is 19.3 secs Computing kpt #: 69 total cpu time spent up to now is 19.5 secs Computing kpt #: 70 total cpu time spent up to now is 19.7 secs Computing kpt #: 71 total cpu time spent up to now is 19.9 secs Computing kpt #: 72 total cpu time spent up to now is 20.2 secs Computing kpt #: 73 total cpu time spent up to now is 20.4 secs Computing kpt #: 74 total cpu time spent up to now is 20.6 secs Computing kpt #: 75 total cpu time spent up to now is 20.8 secs Computing kpt #: 76 total cpu time spent up to now is 21.0 secs Computing kpt #: 77 total cpu time spent up to now is 21.2 secs Computing kpt #: 78 total cpu time spent up to now is 21.4 secs Computing kpt #: 79 total cpu time spent up to now is 21.6 secs Computing kpt #: 80 total cpu time spent up to now is 21.8 secs Computing kpt #: 81 total cpu time spent up to now is 22.0 secs Computing kpt #: 82 total cpu time spent up to now is 22.3 secs Computing kpt #: 83 total cpu time spent up to now is 22.5 secs Computing kpt #: 84 total cpu time spent up to now is 22.7 secs Computing kpt #: 85 total cpu time spent up to now is 22.9 secs Computing kpt #: 86 total cpu time spent up to now is 23.1 secs Computing kpt #: 87 total cpu time spent up to now is 23.3 secs Computing kpt #: 88 total cpu time spent up to now is 23.5 secs Computing kpt #: 89 total cpu time spent up to now is 23.7 secs Computing kpt #: 90 total cpu time spent up to now is 23.9 secs Computing kpt #: 91 total cpu time spent up to now is 24.1 secs Computing kpt #: 92 total cpu time spent up to now is 24.3 secs Computing kpt #: 93 total cpu time spent up to now is 24.5 secs Computing kpt #: 94 total cpu time spent up to now is 24.7 secs Computing kpt #: 95 total cpu time spent up to now is 25.0 secs Computing kpt #: 96 total cpu time spent up to now is 25.2 secs Computing kpt #: 97 total cpu time spent up to now is 25.4 secs Computing kpt #: 98 total cpu time spent up to now is 25.6 secs Computing kpt #: 99 total cpu time spent up to now is 25.8 secs Computing kpt #: 100 total cpu time spent up to now is 26.0 secs Computing kpt #: 101 total cpu time spent up to now is 26.2 secs Computing kpt #: 102 total cpu time spent up to now is 26.4 secs Computing kpt #: 103 total cpu time spent up to now is 26.7 secs Computing kpt #: 104 total cpu time spent up to now is 26.9 secs Computing kpt #: 105 total cpu time spent up to now is 27.1 secs Computing kpt #: 106 total cpu time spent up to now is 27.3 secs Computing kpt #: 107 total cpu time spent up to now is 27.6 secs Computing kpt #: 108 total cpu time spent up to now is 27.8 secs Computing kpt #: 109 total cpu time spent up to now is 28.0 secs Computing kpt #: 110 total cpu time spent up to now is 28.3 secs Computing kpt #: 111 total cpu time spent up to now is 28.5 secs Computing kpt #: 112 total cpu time spent up to now is 28.7 secs Computing kpt #: 113 total cpu time spent up to now is 29.0 secs Computing kpt #: 114 total cpu time spent up to now is 29.2 secs Computing kpt #: 115 total cpu time spent up to now is 29.4 secs Computing kpt #: 116 total cpu time spent up to now is 29.7 secs Computing kpt #: 117 total cpu time spent up to now is 29.9 secs Computing kpt #: 118 total cpu time spent up to now is 30.1 secs Computing kpt #: 119 total cpu time spent up to now is 30.3 secs Computing kpt #: 120 total cpu time spent up to now is 30.6 secs Computing kpt #: 121 total cpu time spent up to now is 30.8 secs Computing kpt #: 122 total cpu time spent up to now is 31.0 secs Computing kpt #: 123 total cpu time spent up to now is 31.3 secs Computing kpt #: 124 total cpu time spent up to now is 31.5 secs Computing kpt #: 125 total cpu time spent up to now is 31.7 secs Computing kpt #: 126 total cpu time spent up to now is 32.0 secs Computing kpt #: 127 total cpu time spent up to now is 32.2 secs Computing kpt #: 128 total cpu time spent up to now is 32.4 secs Computing kpt #: 129 total cpu time spent up to now is 32.7 secs Computing kpt #: 130 total cpu time spent up to now is 32.9 secs Computing kpt #: 131 total cpu time spent up to now is 33.2 secs Computing kpt #: 132 total cpu time spent up to now is 33.5 secs Computing kpt #: 133 total cpu time spent up to now is 33.7 secs Computing kpt #: 134 total cpu time spent up to now is 34.0 secs Computing kpt #: 135 total cpu time spent up to now is 34.2 secs Computing kpt #: 136 total cpu time spent up to now is 34.5 secs Computing kpt #: 137 total cpu time spent up to now is 34.7 secs Computing kpt #: 138 total cpu time spent up to now is 35.0 secs Computing kpt #: 139 total cpu time spent up to now is 35.3 secs Computing kpt #: 140 total cpu time spent up to now is 35.6 secs Computing kpt #: 141 total cpu time spent up to now is 35.9 secs Computing kpt #: 142 total cpu time spent up to now is 36.3 secs Computing kpt #: 143 total cpu time spent up to now is 36.5 secs Computing kpt #: 144 total cpu time spent up to now is 36.7 secs Computing kpt #: 145 total cpu time spent up to now is 37.0 secs Computing kpt #: 146 total cpu time spent up to now is 37.4 secs Computing kpt #: 147 total cpu time spent up to now is 37.6 secs Computing kpt #: 148 total cpu time spent up to now is 37.9 secs Computing kpt #: 149 total cpu time spent up to now is 38.1 secs Computing kpt #: 150 total cpu time spent up to now is 38.4 secs Computing kpt #: 151 total cpu time spent up to now is 38.7 secs Computing kpt #: 152 total cpu time spent up to now is 38.9 secs Computing kpt #: 153 total cpu time spent up to now is 39.1 secs Computing kpt #: 154 total cpu time spent up to now is 39.4 secs Computing kpt #: 155 total cpu time spent up to now is 39.6 secs Computing kpt #: 156 total cpu time spent up to now is 39.8 secs Computing kpt #: 157 total cpu time spent up to now is 40.1 secs Computing kpt #: 158 total cpu time spent up to now is 40.3 secs Computing kpt #: 159 total cpu time spent up to now is 40.6 secs Computing kpt #: 160 total cpu time spent up to now is 40.8 secs Computing kpt #: 161 total cpu time spent up to now is 41.0 secs Computing kpt #: 162 total cpu time spent up to now is 41.3 secs Computing kpt #: 163 total cpu time spent up to now is 41.5 secs Computing kpt #: 164 total cpu time spent up to now is 41.7 secs Computing kpt #: 165 total cpu time spent up to now is 42.0 secs Computing kpt #: 166 total cpu time spent up to now is 42.2 secs Computing kpt #: 167 total cpu time spent up to now is 42.4 secs Computing kpt #: 168 total cpu time spent up to now is 42.6 secs Computing kpt #: 169 total cpu time spent up to now is 42.9 secs Computing kpt #: 170 total cpu time spent up to now is 43.1 secs Computing kpt #: 171 total cpu time spent up to now is 43.3 secs Computing kpt #: 172 total cpu time spent up to now is 43.5 secs Computing kpt #: 173 total cpu time spent up to now is 43.8 secs Computing kpt #: 174 total cpu time spent up to now is 44.0 secs Computing kpt #: 175 total cpu time spent up to now is 44.2 secs Computing kpt #: 176 total cpu time spent up to now is 44.5 secs Computing kpt #: 177 total cpu time spent up to now is 44.7 secs Computing kpt #: 178 total cpu time spent up to now is 44.9 secs Computing kpt #: 179 total cpu time spent up to now is 45.2 secs Computing kpt #: 180 total cpu time spent up to now is 45.4 secs Computing kpt #: 181 total cpu time spent up to now is 45.6 secs Computing kpt #: 182 total cpu time spent up to now is 45.9 secs Computing kpt #: 183 total cpu time spent up to now is 46.1 secs Computing kpt #: 184 total cpu time spent up to now is 46.3 secs Computing kpt #: 185 total cpu time spent up to now is 46.5 secs Computing kpt #: 186 total cpu time spent up to now is 46.8 secs Computing kpt #: 187 total cpu time spent up to now is 47.0 secs Computing kpt #: 188 total cpu time spent up to now is 47.2 secs Computing kpt #: 189 total cpu time spent up to now is 47.5 secs Computing kpt #: 190 total cpu time spent up to now is 47.7 secs Computing kpt #: 191 total cpu time spent up to now is 47.9 secs Computing kpt #: 192 total cpu time spent up to now is 48.2 secs Computing kpt #: 193 total cpu time spent up to now is 48.4 secs Computing kpt #: 194 total cpu time spent up to now is 48.6 secs Computing kpt #: 195 total cpu time spent up to now is 48.9 secs Computing kpt #: 196 total cpu time spent up to now is 49.1 secs Computing kpt #: 197 total cpu time spent up to now is 49.3 secs Computing kpt #: 198 total cpu time spent up to now is 49.6 secs Computing kpt #: 199 total cpu time spent up to now is 49.8 secs Computing kpt #: 200 total cpu time spent up to now is 50.1 secs Computing kpt #: 201 total cpu time spent up to now is 50.3 secs Computing kpt #: 202 total cpu time spent up to now is 50.6 secs Computing kpt #: 203 total cpu time spent up to now is 50.8 secs Computing kpt #: 204 total cpu time spent up to now is 51.1 secs Computing kpt #: 205 total cpu time spent up to now is 51.3 secs Computing kpt #: 206 total cpu time spent up to now is 51.6 secs Computing kpt #: 207 total cpu time spent up to now is 51.8 secs Computing kpt #: 208 total cpu time spent up to now is 52.1 secs Computing kpt #: 209 total cpu time spent up to now is 52.3 secs Computing kpt #: 210 total cpu time spent up to now is 52.6 secs Computing kpt #: 211 total cpu time spent up to now is 52.9 secs Computing kpt #: 212 total cpu time spent up to now is 53.1 secs Computing kpt #: 213 total cpu time spent up to now is 53.4 secs Computing kpt #: 214 total cpu time spent up to now is 53.6 secs Computing kpt #: 215 total cpu time spent up to now is 53.8 secs Computing kpt #: 216 total cpu time spent up to now is 54.1 secs Computing kpt #: 217 total cpu time spent up to now is 54.3 secs Computing kpt #: 218 total cpu time spent up to now is 54.6 secs Computing kpt #: 219 total cpu time spent up to now is 54.8 secs Computing kpt #: 220 total cpu time spent up to now is 55.1 secs Computing kpt #: 221 total cpu time spent up to now is 55.3 secs Computing kpt #: 222 total cpu time spent up to now is 55.6 secs Computing kpt #: 223 total cpu time spent up to now is 55.8 secs Computing kpt #: 224 total cpu time spent up to now is 56.1 secs Computing kpt #: 225 total cpu time spent up to now is 56.3 secs Computing kpt #: 226 total cpu time spent up to now is 56.6 secs Computing kpt #: 227 total cpu time spent up to now is 56.8 secs Computing kpt #: 228 total cpu time spent up to now is 57.1 secs Computing kpt #: 229 total cpu time spent up to now is 57.4 secs Computing kpt #: 230 total cpu time spent up to now is 57.6 secs Computing kpt #: 231 total cpu time spent up to now is 57.9 secs Computing kpt #: 232 total cpu time spent up to now is 58.1 secs Computing kpt #: 233 total cpu time spent up to now is 58.4 secs Computing kpt #: 234 total cpu time spent up to now is 58.7 secs Computing kpt #: 235 total cpu time spent up to now is 58.9 secs Computing kpt #: 236 total cpu time spent up to now is 59.2 secs Computing kpt #: 237 total cpu time spent up to now is 59.4 secs Computing kpt #: 238 total cpu time spent up to now is 59.7 secs Computing kpt #: 239 total cpu time spent up to now is 60.0 secs Computing kpt #: 240 total cpu time spent up to now is 60.3 secs Computing kpt #: 241 total cpu time spent up to now is 60.6 secs Computing kpt #: 242 total cpu time spent up to now is 60.8 secs Computing kpt #: 243 total cpu time spent up to now is 61.1 secs Computing kpt #: 244 total cpu time spent up to now is 61.3 secs Computing kpt #: 245 total cpu time spent up to now is 61.6 secs Computing kpt #: 246 total cpu time spent up to now is 61.8 secs Computing kpt #: 247 total cpu time spent up to now is 62.1 secs Computing kpt #: 248 total cpu time spent up to now is 62.3 secs Computing kpt #: 249 total cpu time spent up to now is 62.5 secs Computing kpt #: 250 total cpu time spent up to now is 62.8 secs Computing kpt #: 251 total cpu time spent up to now is 63.0 secs Computing kpt #: 252 total cpu time spent up to now is 63.4 secs Computing kpt #: 253 total cpu time spent up to now is 63.6 secs Computing kpt #: 254 total cpu time spent up to now is 63.8 secs Computing kpt #: 255 total cpu time spent up to now is 64.1 secs Computing kpt #: 256 total cpu time spent up to now is 64.3 secs Computing kpt #: 257 total cpu time spent up to now is 64.6 secs Computing kpt #: 258 total cpu time spent up to now is 64.8 secs Computing kpt #: 259 total cpu time spent up to now is 65.1 secs Computing kpt #: 260 total cpu time spent up to now is 65.3 secs Computing kpt #: 261 total cpu time spent up to now is 65.6 secs Computing kpt #: 262 total cpu time spent up to now is 65.8 secs Computing kpt #: 263 total cpu time spent up to now is 66.1 secs Computing kpt #: 264 total cpu time spent up to now is 66.4 secs Computing kpt #: 265 total cpu time spent up to now is 66.7 secs Computing kpt #: 266 total cpu time spent up to now is 67.0 secs Computing kpt #: 267 total cpu time spent up to now is 67.2 secs Computing kpt #: 268 total cpu time spent up to now is 67.4 secs Computing kpt #: 269 total cpu time spent up to now is 67.7 secs Computing kpt #: 270 total cpu time spent up to now is 67.9 secs Computing kpt #: 271 total cpu time spent up to now is 68.2 secs Computing kpt #: 272 total cpu time spent up to now is 68.4 secs Computing kpt #: 273 total cpu time spent up to now is 68.6 secs Computing kpt #: 274 total cpu time spent up to now is 68.8 secs Computing kpt #: 275 total cpu time spent up to now is 69.0 secs Computing kpt #: 276 total cpu time spent up to now is 69.2 secs Computing kpt #: 277 total cpu time spent up to now is 69.4 secs Computing kpt #: 278 total cpu time spent up to now is 69.6 secs Computing kpt #: 279 total cpu time spent up to now is 69.8 secs Computing kpt #: 280 total cpu time spent up to now is 70.0 secs Computing kpt #: 281 total cpu time spent up to now is 70.2 secs Computing kpt #: 282 total cpu time spent up to now is 70.4 secs Computing kpt #: 283 total cpu time spent up to now is 70.6 secs Computing kpt #: 284 total cpu time spent up to now is 70.8 secs Computing kpt #: 285 total cpu time spent up to now is 71.0 secs Computing kpt #: 286 total cpu time spent up to now is 71.2 secs Computing kpt #: 287 total cpu time spent up to now is 71.5 secs Computing kpt #: 288 total cpu time spent up to now is 71.7 secs Computing kpt #: 289 total cpu time spent up to now is 71.9 secs Computing kpt #: 290 total cpu time spent up to now is 72.1 secs Computing kpt #: 291 total cpu time spent up to now is 72.3 secs Computing kpt #: 292 total cpu time spent up to now is 72.5 secs Computing kpt #: 293 total cpu time spent up to now is 72.7 secs Computing kpt #: 294 total cpu time spent up to now is 72.9 secs Computing kpt #: 295 total cpu time spent up to now is 73.2 secs Computing kpt #: 296 total cpu time spent up to now is 73.4 secs Computing kpt #: 297 total cpu time spent up to now is 73.7 secs Computing kpt #: 298 total cpu time spent up to now is 73.9 secs Computing kpt #: 299 total cpu time spent up to now is 74.1 secs Computing kpt #: 300 total cpu time spent up to now is 74.4 secs Computing kpt #: 301 total cpu time spent up to now is 74.6 secs Computing kpt #: 302 total cpu time spent up to now is 74.9 secs Computing kpt #: 303 total cpu time spent up to now is 75.2 secs Computing kpt #: 304 total cpu time spent up to now is 75.5 secs Computing kpt #: 305 total cpu time spent up to now is 75.8 secs Computing kpt #: 306 total cpu time spent up to now is 76.0 secs Computing kpt #: 307 total cpu time spent up to now is 76.3 secs Computing kpt #: 308 total cpu time spent up to now is 76.6 secs Computing kpt #: 309 total cpu time spent up to now is 76.8 secs Computing kpt #: 310 total cpu time spent up to now is 77.1 secs Computing kpt #: 311 total cpu time spent up to now is 77.4 secs Computing kpt #: 312 total cpu time spent up to now is 77.6 secs Computing kpt #: 313 total cpu time spent up to now is 77.9 secs Computing kpt #: 314 total cpu time spent up to now is 78.2 secs Computing kpt #: 315 total cpu time spent up to now is 78.4 secs ethr = 2.27E-08, avg # of iterations = 16.1 total cpu time spent up to now is 78.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -16.2099 -16.2099 -15.3115 -15.3115 -15.3115 -15.3115 1.1824 1.1824 1.2066 1.2066 1.2066 1.2066 2.9064 2.9064 2.9064 2.9064 3.1636 3.1636 3.5617 3.5617 3.5617 3.5617 3.6735 3.6735 3.6735 3.6735 3.7033 3.7033 3.7577 3.7577 3.8323 3.8323 3.8323 3.8323 4.9545 4.9545 4.9545 4.9545 5.5251 5.5251 5.5251 5.5251 5.6809 5.6809 7.8644 7.8644 13.4653 13.4653 18.3305 18.3305 18.7602 18.7602 k = 0.0000 0.0122-0.0000 ( 2373 PWs) bands (ev): -16.2096 -16.2096 -15.3118 -15.3118 -15.3115 -15.3115 1.1817 1.1817 1.2053 1.2053 1.2068 1.2068 2.9047 2.9047 2.9059 2.9059 3.1617 3.1617 3.5513 3.5513 3.5614 3.5614 3.6729 3.6729 3.6748 3.6748 3.7038 3.7038 3.7628 3.7628 3.8328 3.8328 3.8370 3.8370 4.9552 4.9552 4.9558 4.9558 5.5257 5.5257 5.5259 5.5259 5.6815 5.6815 7.8681 7.8681 13.4670 13.4670 18.3255 18.3255 18.7491 18.7493 k = 0.0000 0.0244-0.0000 ( 2373 PWs) bands (ev): -16.2086 -16.2086 -15.3124 -15.3124 -15.3115 -15.3115 1.1791 1.1791 1.2021 1.2021 1.2074 1.2074 2.8995 2.8995 2.9042 2.9042 3.1561 3.1561 3.5248 3.5248 3.5606 3.5606 3.6705 3.6705 3.6776 3.6776 3.7057 3.7057 3.7736 3.7736 3.8343 3.8343 3.8523 3.8523 4.9573 4.9573 4.9598 4.9598 5.5276 5.5276 5.5284 5.5284 5.6834 5.6834 7.8788 7.8788 13.4720 13.4720 18.3095 18.3095 18.7185 18.7185 k = 0.0000 0.0366-0.0000 ( 2373 PWs) bands (ev): -16.2069 -16.2069 -15.3134 -15.3134 -15.3114 -15.3114 1.1727 1.1727 1.1991 1.1991 1.2084 1.2084 2.8909 2.8909 2.9013 2.9013 3.1474 3.1474 3.4887 3.4887 3.5595 3.5595 3.6649 3.6649 3.6808 3.6808 3.7096 3.7096 3.7838 3.7838 3.8372 3.8372 3.8787 3.8787 4.9606 4.9606 4.9663 4.9663 5.5308 5.5308 5.5324 5.5324 5.6865 5.6865 7.8967 7.8967 13.4804 13.4804 18.2797 18.2797 18.6752 18.6752 k = 0.0000 0.0488-0.0000 ( 2381 PWs) bands (ev): -16.2046 -16.2046 -15.3148 -15.3148 -15.3113 -15.3113 1.1609 1.1609 1.1978 1.1978 1.2097 1.2097 2.8791 2.8791 2.8969 2.8969 3.1359 3.1359 3.4478 3.4478 3.5582 3.5582 3.6556 3.6556 3.6837 3.6837 3.7150 3.7150 3.7923 3.7923 3.8422 3.8422 3.9133 3.9133 4.9653 4.9653 4.9751 4.9751 5.5351 5.5351 5.5380 5.5380 5.6908 5.6908 7.9216 7.9216 13.4919 13.4919 18.2323 18.2323 18.6284 18.6285 k = 0.0000 0.0610-0.0000 ( 2373 PWs) bands (ev): -16.2017 -16.2017 -15.3166 -15.3166 -15.3111 -15.3111 1.1441 1.1441 1.1982 1.1982 1.2115 1.2115 2.8646 2.8646 2.8911 2.8911 3.1227 3.1227 3.4040 3.4040 3.5570 3.5570 3.6431 3.6431 3.6859 3.6859 3.7204 3.7204 3.8008 3.8008 3.8499 3.8499 3.9528 3.9528 4.9714 4.9714 4.9862 4.9862 5.5406 5.5406 5.5453 5.5453 5.6967 5.6967 7.9533 7.9533 13.5066 13.5066 18.1642 18.1642 18.5861 18.5861 k = 0.0000 0.0732-0.0000 ( 2381 PWs) bands (ev): -16.1981 -16.1981 -15.3189 -15.3189 -15.3110 -15.3110 1.1230 1.1230 1.1996 1.1996 1.2137 1.2137 2.8472 2.8472 2.8831 2.8831 3.1083 3.1083 3.3585 3.3585 3.5557 3.5557 3.6276 3.6276 3.6866 3.6866 3.7245 3.7245 3.8106 3.8106 3.8608 3.8608 3.9950 3.9950 4.9786 4.9786 4.9990 4.9990 5.5469 5.5469 5.5541 5.5541 5.7037 5.7037 7.9915 7.9915 13.5243 13.5243 18.0758 18.0758 18.5519 18.5519 k = 0.0000 0.0854-0.0000 ( 2381 PWs) bands (ev): -16.1939 -16.1939 -15.3215 -15.3215 -15.3107 -15.3107 1.0983 1.0983 1.2017 1.2017 1.2163 1.2163 2.8275 2.8275 2.8730 2.8730 3.0937 3.0937 3.3119 3.3119 3.5547 3.5547 3.6097 3.6097 3.6858 3.6858 3.7265 3.7265 3.8224 3.8224 3.8752 3.8752 4.0387 4.0387 4.9870 4.9870 5.0135 5.0135 5.5542 5.5542 5.5643 5.5643 5.7122 5.7122 8.0361 8.0361 13.5447 13.5447 17.9708 17.9708 18.5254 18.5254 k = 0.0000 0.0976-0.0000 ( 2381 PWs) bands (ev): -16.1891 -16.1891 -15.3245 -15.3245 -15.3105 -15.3105 1.0704 1.0704 1.2044 1.2044 1.2193 1.2193 2.8057 2.8057 2.8602 2.8602 3.0797 3.0797 3.2644 3.2644 3.5538 3.5538 3.5896 3.5896 3.6832 3.6832 3.7262 3.7262 3.8364 3.8364 3.8927 3.8927 4.0833 4.0833 4.9965 4.9965 5.0293 5.0293 5.5624 5.5624 5.5760 5.5760 5.7221 5.7221 8.0868 8.0868 13.5677 13.5677 17.8538 17.8538 18.5046 18.5046 k = 0.0000 0.1098-0.0000 ( 2373 PWs) bands (ev): -16.1837 -16.1837 -15.3279 -15.3279 -15.3102 -15.3102 1.0396 1.0396 1.2076 1.2076 1.2227 1.2227 2.7821 2.7821 2.8447 2.8447 3.0668 3.0668 3.2166 3.2166 3.5532 3.5532 3.5678 3.5678 3.6789 3.6789 3.7238 3.7238 3.8524 3.8524 3.9127 3.9127 4.1284 4.1284 5.0070 5.0070 5.0462 5.0462 5.5713 5.5713 5.5890 5.5890 5.7335 5.7335 8.1432 8.1432 13.5930 13.5930 17.7287 17.7287 18.4875 18.4875 k = 0.0000 0.1220-0.0000 ( 2373 PWs) bands (ev): -16.1777 -16.1777 -15.3317 -15.3317 -15.3099 -15.3099 1.0064 1.0064 1.2113 1.2113 1.2265 1.2265 2.7569 2.7569 2.8264 2.8264 3.0554 3.0554 3.1683 3.1683 3.5443 3.5443 3.5527 3.5527 3.6733 3.6733 3.7198 3.7198 3.8701 3.8701 3.9347 3.9347 4.1737 4.1737 5.0183 5.0183 5.0637 5.0637 5.5809 5.5809 5.6032 5.6032 5.7463 5.7463 8.2051 8.2051 13.6202 13.6202 17.5985 17.5985 18.4726 18.4726 k = 0.0000 0.1341-0.0000 ( 2381 PWs) bands (ev): -16.1711 -16.1711 -15.3359 -15.3359 -15.3096 -15.3096 0.9709 0.9709 1.2154 1.2154 1.2307 1.2307 2.7303 2.7303 2.8052 2.8052 3.0457 3.0457 3.1198 3.1198 3.5197 3.5197 3.5521 3.5521 3.6665 3.6665 3.7143 3.7143 3.8892 3.8892 3.9580 3.9580 4.2189 4.2189 5.0303 5.0303 5.0816 5.0816 5.5910 5.5910 5.6184 5.6184 5.7603 5.7603 8.2722 8.2722 13.6489 13.6489 17.4655 17.4655 18.4590 18.4590 k = 0.0000 0.1463-0.0000 ( 2397 PWs) bands (ev): -16.1640 -16.1640 -15.3405 -15.3405 -15.3092 -15.3092 0.9336 0.9336 1.2199 1.2199 1.2352 1.2352 2.7027 2.7027 2.7816 2.7816 3.0375 3.0375 3.0714 3.0714 3.4940 3.4940 3.5514 3.5514 3.6587 3.6587 3.7078 3.7078 3.9092 3.9092 3.9822 3.9822 4.2640 4.2640 5.0429 5.0429 5.0994 5.0994 5.6016 5.6016 5.6346 5.6346 5.7755 5.7755 8.3441 8.3441 13.6787 13.6787 17.3315 17.3315 18.4461 18.4461 k = 0.0000 0.1585-0.0000 ( 2393 PWs) bands (ev): -16.1563 -16.1563 -15.3454 -15.3454 -15.3089 -15.3089 0.8948 0.8948 1.2248 1.2248 1.2401 1.2401 2.6742 2.6742 2.7561 2.7561 3.0233 3.0233 3.0311 3.0311 3.4676 3.4676 3.5511 3.5511 3.6503 3.6503 3.7005 3.7005 3.9301 3.9301 4.0070 4.0070 4.3088 4.3088 5.0564 5.0564 5.1174 5.1174 5.6129 5.6129 5.6520 5.6520 5.7921 5.7921 8.4205 8.4205 13.7088 13.7088 17.1981 17.1981 18.4336 18.4336 k = 0.0000 0.1707-0.0000 ( 2401 PWs) bands (ev): -16.1482 -16.1482 -15.3507 -15.3507 -15.3085 -15.3085 0.8548 0.8548 1.2301 1.2301 1.2454 1.2454 2.6449 2.6449 2.7287 2.7287 2.9753 2.9753 3.0258 3.0258 3.4407 3.4407 3.5508 3.5508 3.6412 3.6412 3.6926 3.6926 3.9515 3.9515 4.0320 4.0320 4.3531 4.3531 5.0703 5.0703 5.1350 5.1350 5.6248 5.6248 5.6699 5.6699 5.8096 5.8096 8.5011 8.5011 13.7387 13.7387 17.0664 17.0664 18.4213 18.4213 k = 0.0000 0.1829-0.0000 ( 2393 PWs) bands (ev): -16.1396 -16.1396 -15.3564 -15.3564 -15.3080 -15.3080 0.8139 0.8139 1.2358 1.2358 1.2511 1.2511 2.6152 2.6152 2.7002 2.7002 2.9280 2.9280 3.0217 3.0217 3.4135 3.4135 3.5506 3.5506 3.6318 3.6318 3.6842 3.6842 3.9733 3.9733 4.0572 4.0572 4.3969 4.3969 5.0847 5.0847 5.1521 5.1521 5.6373 5.6373 5.6888 5.6888 5.8282 5.8282 8.5856 8.5856 13.7674 13.7674 16.9379 16.9379 18.4089 18.4089 k = 0.0000 0.1951-0.0000 ( 2393 PWs) bands (ev): -16.1305 -16.1305 -15.3624 -15.3624 -15.3076 -15.3076 0.7724 0.7724 1.2420 1.2420 1.2572 1.2572 2.5851 2.5851 2.6707 2.6707 2.8811 2.8811 3.0185 3.0185 3.3861 3.3861 3.5504 3.5504 3.6221 3.6221 3.6755 3.6755 3.9951 3.9951 4.0822 4.0822 4.4398 4.4398 5.0993 5.0993 5.1686 5.1686 5.6504 5.6504 5.7081 5.7081 5.8475 5.8475 8.6737 8.6737 13.7940 13.7940 16.8139 16.8139 18.3965 18.3965 k = 0.0000 0.2073-0.0000 ( 2393 PWs) bands (ev): -16.1210 -16.1210 -15.3687 -15.3687 -15.3072 -15.3072 0.7305 0.7305 1.2485 1.2485 1.2636 1.2636 2.5547 2.5547 2.6406 2.6406 2.8350 2.8350 3.0159 3.0159 3.3588 3.3588 3.5503 3.5503 3.6122 3.6122 3.6666 3.6666 4.0169 4.0169 4.1069 4.1069 4.4819 4.4819 5.1142 5.1142 5.1842 5.1842 5.6640 5.6640 5.7279 5.7279 5.8674 5.8674 8.7652 8.7652 13.8173 13.8173 16.6955 16.6955 18.3840 18.3840 k = 0.0000 0.2195-0.0000 ( 2389 PWs) bands (ev): -16.1111 -16.1111 -15.3754 -15.3754 -15.3067 -15.3067 0.6886 0.6886 1.2553 1.2553 1.2704 1.2704 2.5242 2.5242 2.6100 2.6100 2.7898 2.7898 3.0140 3.0140 3.3316 3.3316 3.5502 3.5502 3.6022 3.6022 3.6575 3.6575 4.0386 4.0386 4.1313 4.1313 4.5232 4.5232 5.1294 5.1294 5.1990 5.1990 5.6782 5.6782 5.7481 5.7481 5.8877 5.8877 8.8597 8.8597 13.8360 13.8360 16.5844 16.5844 18.3714 18.3714 k = 0.0000 0.2317-0.0000 ( 2385 PWs) bands (ev): -16.1008 -16.1008 -15.3824 -15.3824 -15.3062 -15.3062 0.6467 0.6467 1.2626 1.2626 1.2775 1.2775 2.4937 2.4937 2.5792 2.5792 2.7455 2.7455 3.0126 3.0126 3.3048 3.3048 3.5503 3.5503 3.5923 3.5923 3.6484 3.6484 4.0600 4.0600 4.1552 4.1552 4.5632 4.5632 5.1445 5.1445 5.2128 5.2128 5.6928 5.6928 5.7685 5.7685 5.9085 5.9085 8.9571 8.9571 13.8487 13.8487 16.4819 16.4819 18.3587 18.3587 k = 0.0000 0.2439-0.0000 ( 2373 PWs) bands (ev): -16.0902 -16.0902 -15.3896 -15.3896 -15.3057 -15.3057 0.6054 0.6054 1.2701 1.2701 1.2850 1.2850 2.4634 2.4634 2.5485 2.5485 2.7023 2.7023 3.0115 3.0115 3.2783 3.2783 3.5502 3.5502 3.5824 3.5824 3.6394 3.6394 4.0810 4.0810 4.1785 4.1785 4.6021 4.6021 5.1597 5.1597 5.2256 5.2256 5.7079 5.7079 5.7890 5.7890 5.9294 5.9294 9.0570 9.0570 13.8539 13.8539 16.3896 16.3896 18.3459 18.3459 k = 0.0000 0.2561-0.0000 ( 2373 PWs) bands (ev): -16.0794 -16.0794 -15.3971 -15.3971 -15.3053 -15.3053 0.5646 0.5646 1.2780 1.2780 1.2927 1.2927 2.4333 2.4333 2.5178 2.5178 2.6605 2.6605 3.0107 3.0107 3.2525 3.2525 3.5502 3.5502 3.5727 3.5727 3.6304 3.6304 4.1015 4.1015 4.2011 4.2011 4.6397 4.6397 5.1747 5.1747 5.2374 5.2374 5.7231 5.7231 5.8094 5.8094 5.9503 5.9503 9.1593 9.1593 13.8502 13.8502 16.3089 16.3089 18.3330 18.3330 k = 0.0000 0.2683-0.0000 ( 2373 PWs) bands (ev): -16.0683 -16.0683 -15.4049 -15.4049 -15.3048 -15.3048 0.5246 0.5246 1.2862 1.2862 1.3007 1.3007 2.4035 2.4035 2.4875 2.4875 2.6199 2.6199 3.0101 3.0101 3.2273 3.2273 3.5502 3.5502 3.5631 3.5631 3.6216 3.6216 4.1214 4.1214 4.2230 4.2230 4.6760 4.6760 5.1896 5.1896 5.2481 5.2481 5.7386 5.7386 5.8296 5.8296 5.9710 5.9710 9.2636 9.2636 13.8360 13.8360 16.2410 16.2410 18.3202 18.3203 k = 0.0000 0.2805-0.0000 ( 2372 PWs) bands (ev): -16.0570 -16.0570 -15.4129 -15.4129 -15.3043 -15.3043 0.4855 0.4855 1.2947 1.2947 1.3089 1.3089 2.3742 2.3742 2.4576 2.4576 2.5809 2.5809 3.0095 3.0095 3.2029 3.2029 3.5502 3.5502 3.5539 3.5539 3.6130 3.6130 4.1407 4.1407 4.2441 4.2441 4.7109 4.7109 5.2043 5.2043 5.2577 5.2577 5.7541 5.7541 5.8496 5.8496 5.9915 5.9915 9.3699 9.3699 13.8106 13.8106 16.1869 16.1869 18.3075 18.3075 k = 0.0000 0.2927-0.0000 ( 2376 PWs) bands (ev): -16.0456 -16.0456 -15.4211 -15.4211 -15.3039 -15.3039 0.4476 0.4476 1.3034 1.3034 1.3173 1.3173 2.3454 2.3454 2.4282 2.4282 2.5433 2.5433 3.0093 3.0093 3.1794 3.1794 3.5449 3.5449 3.5502 3.5502 3.6047 3.6047 4.1592 4.1592 4.2643 4.2643 4.7442 4.7442 5.2185 5.2185 5.2666 5.2666 5.7696 5.7696 5.8691 5.8691 6.0115 6.0115 9.4777 9.4777 13.7731 13.7731 16.1469 16.1469 18.2949 18.2949 k = 0.0000 0.3049-0.0000 ( 2368 PWs) bands (ev): -16.0341 -16.0341 -15.4294 -15.4294 -15.3034 -15.3034 0.4111 0.4111 1.3123 1.3123 1.3260 1.3260 2.3174 2.3174 2.3997 2.3997 2.5075 2.5075 3.0093 3.0093 3.1568 3.1568 3.5363 3.5363 3.5503 3.5503 3.5967 3.5967 4.1769 4.1769 4.2836 4.2836 4.7759 4.7759 5.2325 5.2325 5.2746 5.2746 5.7850 5.7850 5.8883 5.8883 6.0311 6.0311 9.5870 9.5870 13.7235 13.7235 16.1210 16.1210 18.2826 18.2826 k = 0.0000 0.3171-0.0000 ( 2368 PWs) bands (ev): -16.0226 -16.0226 -15.4378 -15.4378 -15.3030 -15.3030 0.3761 0.3761 1.3213 1.3213 1.3347 1.3347 2.2900 2.2900 2.3718 2.3718 2.4734 2.4734 3.0093 3.0093 3.1352 3.1352 3.5281 3.5281 3.5502 3.5502 3.5890 3.5890 4.1939 4.1939 4.3019 4.3019 4.8060 4.8060 5.2460 5.2460 5.2817 5.2817 5.8001 5.8001 5.9067 5.9067 6.0501 6.0501 9.6975 9.6975 13.6623 13.6623 16.1084 16.1084 18.2705 18.2705 k = 0.0000 0.3293-0.0000 ( 2368 PWs) bands (ev): -16.0111 -16.0111 -15.4463 -15.4463 -15.3026 -15.3026 0.3427 0.3427 1.3305 1.3305 1.3435 1.3435 2.2635 2.2635 2.3448 2.3448 2.4411 2.4411 3.0093 3.0093 3.1147 3.1147 3.5202 3.5202 3.5501 3.5501 3.5817 3.5817 4.2100 4.2100 4.3193 4.3193 4.8344 4.8344 5.2590 5.2590 5.2881 5.2881 5.8148 5.8148 5.9245 5.9245 6.0683 6.0683 9.8089 9.8089 13.5906 13.5906 16.1078 16.1078 18.2588 18.2588 k = 0.0000 0.3415-0.0000 ( 2368 PWs) bands (ev): -15.9997 -15.9997 -15.4549 -15.4549 -15.3022 -15.3022 0.3111 0.3111 1.3397 1.3397 1.3523 1.3523 2.2379 2.2379 2.3189 2.3189 2.4108 2.4108 3.0094 3.0094 3.0954 3.0954 3.5129 3.5129 3.5499 3.5499 3.5750 3.5750 4.2252 4.2252 4.3357 4.3357 4.8610 4.8610 5.2714 5.2714 5.2937 5.2937 5.8288 5.8288 5.9415 5.9415 6.0858 6.0858 9.9209 9.9209 13.5094 13.5094 16.1178 16.1178 18.2475 18.2475 k = 0.0000 0.3537-0.0000 ( 2368 PWs) bands (ev): -15.9885 -15.9885 -15.4633 -15.4633 -15.3018 -15.3018 0.2814 0.2814 1.3489 1.3489 1.3611 1.3611 2.2133 2.2133 2.2941 2.2941 2.3824 2.3824 3.0096 3.0096 3.0773 3.0773 3.5059 3.5059 3.5496 3.5496 3.5687 3.5687 4.2394 4.2394 4.3510 4.3510 4.8858 4.8858 5.2832 5.2832 5.2987 5.2987 5.8423 5.8423 5.9576 5.9576 6.1022 6.1022 10.0331 10.0331 13.4205 13.4205 16.1365 16.1365 18.2367 18.2367 k = 0.0000 0.3659-0.0000 ( 2376 PWs) bands (ev): -15.9776 -15.9776 -15.4717 -15.4717 -15.3014 -15.3014 0.2534 0.2534 1.3580 1.3580 1.3697 1.3697 2.1900 2.1900 2.2705 2.2705 2.3560 2.3560 3.0097 3.0097 3.0604 3.0604 3.4995 3.4995 3.5491 3.5491 3.5631 3.5631 4.2525 4.2525 4.3651 4.3651 4.9087 4.9087 5.2941 5.2941 5.3031 5.3031 5.8551 5.8551 5.9727 5.9727 6.1176 6.1176 10.1453 10.1453 13.3254 13.3254 16.1619 16.1619 18.2265 18.2265 k = 0.0000 0.3780-0.0000 ( 2376 PWs) bands (ev): -15.9671 -15.9671 -15.4798 -15.4798 -15.3011 -15.3011 0.2278 0.2278 1.3670 1.3670 1.3781 1.3781 2.1679 2.1679 2.2483 2.2483 2.3318 2.3318 3.0099 3.0099 3.0449 3.0449 3.4935 3.4935 3.5481 3.5481 3.5585 3.5585 4.2647 4.2647 4.3781 4.3781 4.9298 4.9298 5.3044 5.3044 5.3070 5.3070 5.8671 5.8671 5.9868 5.9868 6.1320 6.1320 10.2569 10.2569 13.2258 13.2258 16.1923 16.1923 18.2169 18.2169 k = 0.0000 0.3902-0.0000 ( 2376 PWs) bands (ev): -15.9570 -15.9570 -15.4877 -15.4877 -15.3008 -15.3008 0.2043 0.2043 1.3756 1.3756 1.3863 1.3863 2.1473 2.1473 2.2276 2.2276 2.3097 2.3097 3.0101 3.0101 3.0308 3.0308 3.4881 3.4881 3.5461 3.5461 3.5554 3.5554 4.2757 4.2757 4.3900 4.3900 4.9490 4.9490 5.3104 5.3104 5.3139 5.3139 5.8782 5.8782 5.9997 5.9997 6.1453 6.1453 10.3673 10.3673 13.1235 13.1235 16.2259 16.2259 18.2081 18.2081 k = 0.0000 0.4024-0.0000 ( 2384 PWs) bands (ev): -15.9475 -15.9475 -15.4952 -15.4952 -15.3005 -15.3005 0.1831 0.1831 1.3838 1.3838 1.3939 1.3939 2.1282 2.1282 2.2086 2.2086 2.2898 2.2898 3.0100 3.0100 3.0183 3.0183 3.4831 3.4831 3.5431 3.5431 3.5537 3.5537 4.2856 4.2856 4.4006 4.4006 4.9663 4.9663 5.3133 5.3133 5.3225 5.3225 5.8883 5.8883 6.0114 6.0114 6.1572 6.1572 10.4756 10.4756 13.0201 13.0201 16.2608 16.2608 18.2000 18.2000 k = 0.0000 0.4146-0.0000 ( 2392 PWs) bands (ev): -15.9387 -15.9387 -15.5022 -15.5022 -15.3003 -15.3003 0.1642 0.1642 1.3915 1.3915 1.4011 1.4011 2.1107 2.1107 2.1913 2.1913 2.2722 2.2722 3.0056 3.0056 3.0114 3.0114 3.4788 3.4788 3.5397 3.5397 3.5530 3.5530 4.2945 4.2945 4.4100 4.4100 4.9814 4.9814 5.3158 5.3158 5.3301 5.3301 5.8974 5.8974 6.0218 6.0218 6.1678 6.1678 10.5809 10.5809 12.9176 12.9176 16.2957 16.2957 18.1927 18.1927 k = 0.0000 0.4268-0.0000 ( 2392 PWs) bands (ev): -15.9307 -15.9307 -15.5086 -15.5086 -15.3000 -15.3000 0.1477 0.1477 1.3986 1.3986 1.4077 1.4077 2.0953 2.0953 2.1760 2.1760 2.2568 2.2568 2.9962 2.9962 3.0111 3.0111 3.4750 3.4750 3.5365 3.5365 3.5526 3.5526 4.3022 4.3022 4.4183 4.4183 4.9947 4.9947 5.3179 5.3179 5.3369 5.3369 5.9054 5.9054 6.0311 6.0311 6.1772 6.1772 10.6817 10.6817 12.8179 12.8179 16.3290 16.3290 18.1863 18.1863 k = 0.0000 0.4390-0.0000 ( 2392 PWs) bands (ev): -15.9236 -15.9236 -15.5143 -15.5143 -15.2999 -15.2999 0.1336 0.1336 1.4049 1.4049 1.4134 1.4134 2.0819 2.0819 2.1628 2.1628 2.2438 2.2438 2.9879 2.9879 3.0112 3.0112 3.4718 3.4718 3.5337 3.5337 3.5524 3.5524 4.3088 4.3088 4.4253 4.4253 5.0060 5.0060 5.3197 5.3197 5.3427 5.3427 5.9122 5.9122 6.0390 6.0390 6.1853 6.1853 10.7762 10.7762 12.7236 12.7236 16.3595 16.3595 18.1809 18.1809 k = 0.0000 0.4512-0.0000 ( 2384 PWs) bands (ev): -15.9177 -15.9177 -15.5191 -15.5191 -15.2997 -15.2997 0.1223 0.1223 1.4103 1.4103 1.4184 1.4184 2.0707 2.0707 2.1518 2.1518 2.2331 2.2331 2.9810 2.9810 3.0113 3.0113 3.4691 3.4691 3.5313 3.5313 3.5522 3.5522 4.3142 4.3142 4.4311 4.4311 5.0153 5.0153 5.3211 5.3211 5.3477 5.3477 5.9179 5.9179 6.0456 6.0456 6.1920 6.1920 10.8617 10.8617 12.6377 12.6377 16.3861 16.3861 18.1764 18.1764 k = 0.0000 0.4634-0.0000 ( 2384 PWs) bands (ev): -15.9129 -15.9129 -15.5230 -15.5230 -15.2995 -15.2995 0.1133 0.1133 1.4146 1.4146 1.4223 1.4223 2.0618 2.0618 2.1431 2.1431 2.2248 2.2248 2.9757 2.9757 3.0114 3.0114 3.4671 3.4671 3.5294 3.5294 3.5522 3.5522 4.3184 4.3184 4.4356 4.4356 5.0225 5.0225 5.3221 5.3221 5.3514 5.3514 5.9223 5.9223 6.0507 6.0507 6.1972 6.1972 10.9350 10.9350 12.5637 12.5637 16.4078 16.4078 18.1729 18.1729 k = 0.0000 0.4756-0.0000 ( 2384 PWs) bands (ev): -15.9093 -15.9093 -15.5259 -15.5259 -15.2995 -15.2995 0.1068 0.1068 1.4178 1.4178 1.4252 1.4252 2.0554 2.0554 2.1368 2.1368 2.2188 2.2188 2.9718 2.9718 3.0115 3.0115 3.4656 3.4656 3.5281 3.5281 3.5521 3.5521 4.3215 4.3215 4.4388 4.4388 5.0277 5.0277 5.3229 5.3229 5.3541 5.3541 5.9255 5.9255 6.0543 6.0543 6.2009 6.2009 10.9920 10.9920 12.5061 12.5061 16.4238 16.4238 18.1703 18.1703 k = 0.0000 0.4878-0.0000 ( 2392 PWs) bands (ev): -15.9072 -15.9072 -15.5277 -15.5277 -15.2994 -15.2994 0.1029 0.1029 1.4197 1.4197 1.4270 1.4270 2.0513 2.0513 2.1329 2.1329 2.2152 2.2152 2.9695 2.9695 3.0115 3.0115 3.4646 3.4646 3.5272 3.5272 3.5521 3.5521 4.3232 4.3232 4.4407 4.4407 5.0307 5.0307 5.3233 5.3233 5.3557 5.3557 5.9273 5.9273 6.0564 6.0564 6.2031 6.2031 11.0285 11.0285 12.4691 12.4691 16.4337 16.4337 18.1688 18.1688 k = 0.0000 0.5000-0.0000 ( 2392 PWs) bands (ev): -15.9065 -15.9065 -15.5283 -15.5283 -15.2994 -15.2994 0.1016 0.1016 1.4204 1.4204 1.4276 1.4276 2.0500 2.0500 2.1316 2.1316 2.2140 2.2140 2.9687 2.9687 3.0115 3.0115 3.4643 3.4643 3.5269 3.5269 3.5521 3.5521 4.3238 4.3238 4.4413 4.4413 5.0317 5.0317 5.3235 5.3235 5.3562 5.3562 5.9280 5.9280 6.0572 6.0572 6.2038 6.2038 11.0412 11.0412 12.4563 12.4563 16.4370 16.4370 18.1683 18.1683 k = 0.0000 0.5000-0.0000 ( 2392 PWs) bands (ev): -15.9065 -15.9065 -15.5283 -15.5283 -15.2994 -15.2994 0.1016 0.1016 1.4204 1.4204 1.4276 1.4276 2.0500 2.0500 2.1316 2.1316 2.2140 2.2140 2.9687 2.9687 3.0115 3.0115 3.4643 3.4643 3.5269 3.5269 3.5521 3.5521 4.3238 4.3238 4.4413 4.4413 5.0317 5.0317 5.3235 5.3235 5.3562 5.3562 5.9280 5.9280 6.0572 6.0572 6.2038 6.2038 11.0412 11.0412 12.4563 12.4563 16.4370 16.4370 18.1683 18.1683 k = 0.0122 0.5000-0.0000 ( 2388 PWs) bands (ev): -15.9062 -15.9062 -15.5282 -15.5282 -15.2995 -15.2995 0.1014 0.1014 1.4189 1.4189 1.4268 1.4268 2.0422 2.0422 2.1207 2.1207 2.2309 2.2309 2.9704 2.9704 3.0098 3.0098 3.4499 3.4499 3.5201 3.5201 3.5758 3.5758 4.3233 4.3233 4.4407 4.4407 5.0344 5.0344 5.3245 5.3245 5.3568 5.3568 5.9281 5.9281 6.0569 6.0569 6.2034 6.2034 11.0419 11.0419 12.4583 12.4583 16.4378 16.4378 18.1632 18.1632 k = 0.0244 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.9054 -15.9054 -15.5281 -15.5281 -15.3000 -15.3000 0.1007 0.1007 1.4127 1.4127 1.4264 1.4264 2.0177 2.0177 2.1060 2.1060 2.2652 2.2652 2.9748 2.9748 3.0055 3.0055 3.4174 3.4174 3.5213 3.5213 3.6142 3.6142 4.3218 4.3218 4.4388 4.4388 5.0424 5.0424 5.3275 5.3275 5.3583 5.3583 5.9284 5.9284 6.0562 6.0562 6.2024 6.2024 11.0442 11.0442 12.4645 12.4645 16.4403 16.4403 18.1474 18.1474 k = 0.0366 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.9039 -15.9039 -15.5280 -15.5280 -15.3007 -15.3007 0.0994 0.0994 1.4008 1.4008 1.4274 1.4274 1.9799 1.9799 2.0973 2.0973 2.3033 2.3033 2.9771 2.9771 3.0035 3.0035 3.3798 3.3798 3.5293 3.5293 3.6551 3.6551 4.3193 4.3193 4.4356 4.4356 5.0555 5.0555 5.3324 5.3324 5.3608 5.3608 5.9288 5.9288 6.0549 6.0549 6.2006 6.2006 11.0480 11.0480 12.4747 12.4747 16.4443 16.4443 18.1191 18.1191 k = 0.0488 0.5000-0.0000 ( 2380 PWs) bands (ev): -15.9020 -15.9020 -15.5278 -15.5278 -15.3018 -15.3018 0.0977 0.0977 1.3837 1.3837 1.4295 1.4295 1.9352 1.9352 2.0921 2.0921 2.3414 2.3414 2.9692 2.9692 3.0124 3.0124 3.3418 3.3418 3.5415 3.5415 3.6959 3.6959 4.3158 4.3158 4.4312 4.4312 5.0739 5.0739 5.3392 5.3392 5.3644 5.3644 5.9294 5.9294 6.0530 6.0530 6.1983 6.1983 11.0533 11.0533 12.4890 12.4890 16.4499 16.4499 18.0760 18.0760 k = 0.0610 0.5000-0.0000 ( 2382 PWs) bands (ev): -15.8994 -15.8994 -15.5275 -15.5275 -15.3031 -15.3031 0.0955 0.0955 1.3620 1.3620 1.4322 1.4322 1.8872 1.8872 2.0882 2.0882 2.3782 2.3782 2.9540 2.9540 3.0297 3.0297 3.3049 3.3049 3.5567 3.5567 3.7356 3.7356 4.3114 4.3114 4.4257 4.4257 5.0974 5.0974 5.3476 5.3476 5.3688 5.3688 5.9302 5.9302 6.0505 6.0505 6.1955 6.1955 11.0602 11.0602 12.5073 12.5073 16.4569 16.4569 18.0165 18.0165 k = 0.0732 0.5000-0.0000 ( 2382 PWs) bands (ev): -15.8964 -15.8964 -15.5271 -15.5271 -15.3048 -15.3048 0.0927 0.0927 1.3360 1.3360 1.4357 1.4357 1.8377 1.8377 2.0845 2.0845 2.4132 2.4132 2.9349 2.9349 3.0521 3.0521 3.2700 3.2700 3.5742 3.5742 3.7735 3.7735 4.3062 4.3062 4.4192 4.4192 5.1257 5.1257 5.3576 5.3576 5.3742 5.3742 5.9311 5.9311 6.0474 6.0474 6.1923 6.1923 11.0685 11.0685 12.5295 12.5295 16.4652 16.4652 17.9409 17.9409 k = 0.0854 0.5000-0.0000 ( 2374 PWs) bands (ev): -15.8928 -15.8928 -15.5267 -15.5267 -15.3067 -15.3067 0.0893 0.0893 1.3062 1.3062 1.4398 1.4398 1.7874 1.7874 2.0808 2.0808 2.4461 2.4461 2.9134 2.9134 3.0784 3.0784 3.2376 3.2376 3.5933 3.5933 3.8094 3.8094 4.3002 4.3002 4.4119 4.4119 5.1588 5.1588 5.3689 5.3689 5.3806 5.3806 5.9324 5.9324 6.0436 6.0436 6.1889 6.1889 11.0784 11.0784 12.5556 12.5556 16.4747 16.4747 17.8509 17.8509 k = 0.0976 0.5000-0.0000 ( 2370 PWs) bands (ev): -15.8886 -15.8886 -15.5263 -15.5263 -15.3090 -15.3090 0.0852 0.0852 1.2729 1.2729 1.4445 1.4445 1.7369 1.7369 2.0770 2.0770 2.4770 2.4770 2.8897 2.8897 3.1072 3.1072 3.2086 3.2086 3.6138 3.6138 3.8427 3.8427 4.2935 4.2935 4.4037 4.4037 5.1961 5.1961 5.3813 5.3813 5.3881 5.3881 5.9339 5.9339 6.0392 6.0392 6.1854 6.1854 11.0899 11.0899 12.5855 12.5855 16.4851 16.4851 17.7489 17.7489 k = 0.1098 0.5000-0.0000 ( 2362 PWs) bands (ev): -15.8839 -15.8839 -15.5258 -15.5258 -15.3115 -15.3115 0.0806 0.0806 1.2366 1.2366 1.4500 1.4500 1.6864 1.6864 2.0729 2.0729 2.5058 2.5058 2.8646 2.8646 3.1341 3.1341 3.1872 3.1872 3.6350 3.6350 3.8733 3.8733 4.2863 4.2863 4.3948 4.3948 5.2369 5.2369 5.3938 5.3938 5.3977 5.3977 5.9356 5.9356 6.0342 6.0342 6.1821 6.1821 11.1028 11.1028 12.6192 12.6192 16.4962 16.4962 17.6375 17.6375 k = 0.1220 0.5000-0.0000 ( 2362 PWs) bands (ev): -15.8788 -15.8788 -15.5252 -15.5252 -15.3143 -15.3143 0.0752 0.0752 1.1977 1.1977 1.4560 1.4560 1.6362 1.6362 2.0685 2.0685 2.5328 2.5328 2.8382 2.8382 3.1377 3.1377 3.1943 3.1943 3.6568 3.6568 3.9012 3.9012 4.2785 4.2785 4.3853 4.3853 5.2798 5.2798 5.4052 5.4052 5.4113 5.4113 5.9375 5.9375 6.0286 6.0286 6.1789 6.1789 11.1173 11.1173 12.6564 12.6564 16.5077 16.5077 17.5188 17.5188 k = 0.1341 0.5000-0.0000 ( 2370 PWs) bands (ev): -15.8731 -15.8731 -15.5246 -15.5246 -15.3175 -15.3175 0.0690 0.0690 1.1568 1.1568 1.4626 1.4626 1.5863 1.5863 2.0637 2.0637 2.5582 2.5582 2.8106 2.8106 3.1203 3.1203 3.2271 3.2271 3.6788 3.6788 3.9263 3.9263 4.2703 4.2703 4.3753 4.3753 5.3223 5.3223 5.4181 5.4181 5.4277 5.4277 5.9398 5.9398 6.0223 6.0223 6.1759 6.1759 11.1334 11.1334 12.6972 12.6972 16.5192 16.5192 17.3949 17.3949 k = 0.1463 0.5000-0.0000 ( 2364 PWs) bands (ev): -15.8670 -15.8670 -15.5240 -15.5240 -15.3209 -15.3209 0.0619 0.0619 1.1143 1.1143 1.4697 1.4697 1.5372 1.5372 2.0587 2.0587 2.5821 2.5821 2.7821 2.7821 3.1010 3.1010 3.2660 3.2660 3.7009 3.7009 3.9490 3.9490 4.2619 4.2619 4.3651 4.3651 5.3591 5.3591 5.4338 5.4338 5.4507 5.4507 5.9425 5.9425 6.0159 6.0159 6.1735 6.1735 11.1510 11.1510 12.7413 12.7413 16.5304 16.5304 17.2674 17.2674 k = 0.1585 0.5000-0.0000 ( 2368 PWs) bands (ev): -15.8604 -15.8604 -15.5233 -15.5233 -15.3247 -15.3247 0.0540 0.0540 1.0708 1.0708 1.4760 1.4760 1.4903 1.4903 2.0534 2.0534 2.6049 2.6049 2.7529 2.7529 3.0830 3.0830 3.3073 3.3073 3.7228 3.7228 3.9691 3.9691 4.2531 4.2531 4.3545 4.3545 5.3845 5.3845 5.4497 5.4497 5.4868 5.4868 5.9454 5.9454 6.0093 6.0093 6.1714 6.1714 11.1701 11.1701 12.7888 12.7888 16.5405 16.5405 17.1378 17.1378 k = 0.1707 0.5000-0.0000 ( 2368 PWs) bands (ev): -15.8533 -15.8533 -15.5226 -15.5226 -15.3288 -15.3288 0.0450 0.0450 1.0268 1.0268 1.4402 1.4402 1.4871 1.4871 2.0478 2.0478 2.6267 2.6267 2.7232 2.7232 3.0669 3.0669 3.3498 3.3498 3.7444 3.7444 3.9869 3.9869 4.2444 4.2444 4.3439 4.3439 5.4004 5.4004 5.4647 5.4647 5.5348 5.5348 5.9488 5.9488 6.0029 6.0029 6.1698 6.1698 11.1907 11.1907 12.8393 12.8393 16.5483 16.5483 17.0078 17.0078 k = 0.1829 0.5000-0.0000 ( 2370 PWs) bands (ev): -15.8458 -15.8458 -15.5219 -15.5219 -15.3331 -15.3331 0.0351 0.0351 0.9827 0.9827 1.3938 1.3938 1.4959 1.4959 2.0421 2.0421 2.6475 2.6475 2.6931 2.6931 3.0526 3.0526 3.3931 3.3931 3.7655 3.7655 4.0026 4.0026 4.2356 4.2356 4.3333 4.3333 5.4111 5.4111 5.4790 5.4790 5.5891 5.5891 5.9523 5.9523 5.9973 5.9973 6.1687 6.1687 11.2129 11.2129 12.8929 12.8929 16.5515 16.5515 16.8806 16.8806 k = 0.1951 0.5000-0.0000 ( 2370 PWs) bands (ev): -15.8379 -15.8379 -15.5211 -15.5211 -15.3378 -15.3378 0.0240 0.0240 0.9390 0.9390 1.3482 1.3482 1.5056 1.5056 2.0362 2.0362 2.6599 2.6599 2.6704 2.6704 3.0400 3.0400 3.4367 3.4367 3.7860 3.7860 4.0164 4.0164 4.2268 4.2268 4.3227 4.3227 5.4191 5.4191 5.4926 5.4926 5.6460 5.6460 5.9561 5.9561 5.9930 5.9930 6.1681 6.1681 11.2366 11.2366 12.9494 12.9494 16.5428 16.5428 16.7634 16.7634 k = 0.2073 0.5000-0.0000 ( 2370 PWs) bands (ev): -15.8296 -15.8296 -15.5203 -15.5203 -15.3427 -15.3427 0.0117 0.0117 0.8963 0.8963 1.3038 1.3038 1.5160 1.5160 2.0301 2.0301 2.6308 2.6308 2.6884 2.6884 3.0291 3.0291 3.4802 3.4802 3.8058 3.8058 4.0285 4.0285 4.2182 4.2182 4.3123 4.3123 5.4254 5.4254 5.5053 5.5053 5.7036 5.7036 5.9601 5.9601 5.9907 5.9907 6.1679 6.1679 11.2617 11.2617 13.0085 13.0085 16.5006 16.5006 16.6784 16.6784 k = 0.2195 0.5000-0.0000 ( 2374 PWs) bands (ev): -15.8209 -15.8209 -15.5195 -15.5195 -15.3480 -15.3480 -0.0019 -0.0019 0.8547 0.8547 1.2606 1.2606 1.5269 1.5269 2.0239 2.0239 2.5999 2.5999 2.7076 2.7076 3.0197 3.0197 3.5233 3.5233 3.8248 3.8248 4.0390 4.0390 4.2097 4.2097 4.3021 4.3021 5.4301 5.4301 5.5171 5.5171 5.7597 5.7597 5.9647 5.9647 5.9910 5.9910 6.1681 6.1681 11.2883 11.2883 13.0702 13.0702 16.4075 16.4075 16.6428 16.6428 k = 0.2317 0.5000-0.0000 ( 2366 PWs) bands (ev): -15.8119 -15.8119 -15.5187 -15.5187 -15.3535 -15.3535 -0.0166 -0.0166 0.8150 0.8150 1.2188 1.2188 1.5385 1.5385 2.0177 2.0177 2.5688 2.5688 2.7265 2.7265 3.0117 3.0117 3.5658 3.5658 3.8429 3.8429 4.0484 4.0484 4.2016 4.2016 4.2923 4.2923 5.4335 5.4335 5.5279 5.5279 5.8116 5.8116 5.9726 5.9726 5.9943 5.9943 6.1688 6.1688 11.3162 11.3162 13.1342 13.1342 16.2890 16.2890 16.6315 16.6315 k = 0.2439 0.5000-0.0000 ( 2366 PWs) bands (ev): -15.8025 -15.8025 -15.5179 -15.5179 -15.3593 -15.3593 -0.0327 -0.0327 0.7770 0.7770 1.1784 1.1784 1.5507 1.5507 2.0114 2.0114 2.5377 2.5377 2.7450 2.7450 3.0049 3.0049 3.6073 3.6073 3.8598 3.8598 4.0565 4.0565 4.1938 4.1938 4.2829 4.2829 5.4356 5.4356 5.5376 5.5376 5.8542 5.8542 5.9881 5.9881 5.9999 5.9999 6.1700 6.1700 11.3456 11.3456 13.2004 13.2004 16.1635 16.1635 16.6259 16.6259 k = 0.2561 0.5000-0.0000 ( 2366 PWs) bands (ev): -15.7929 -15.7929 -15.5170 -15.5170 -15.3655 -15.3655 -0.0500 -0.0500 0.7412 0.7412 1.1394 1.1394 1.5635 1.5635 2.0052 2.0052 2.5066 2.5066 2.7632 2.7632 2.9991 2.9991 3.6478 3.6478 3.8756 3.8756 4.0638 4.0638 4.1865 4.1865 4.2740 4.2740 5.4363 5.4363 5.5463 5.5463 5.8821 5.8821 6.0054 6.0054 6.0190 6.0190 6.1716 6.1716 11.3762 11.3762 13.2685 13.2685 16.0367 16.0367 16.6206 16.6206 k = 0.2683 0.5000-0.0000 ( 2360 PWs) bands (ev): -15.7829 -15.7829 -15.5162 -15.5162 -15.3719 -15.3719 -0.0685 -0.0685 0.7078 0.7078 1.1020 1.1020 1.5769 1.5769 1.9990 1.9990 2.4756 2.4756 2.7810 2.7810 2.9944 2.9944 3.6869 3.6869 3.8902 3.8902 4.0703 4.0703 4.1796 4.1796 4.2656 4.2656 5.4358 5.4358 5.5540 5.5540 5.8966 5.8966 6.0139 6.0139 6.0608 6.0608 6.1736 6.1736 11.4080 11.4080 13.3384 13.3384 15.9108 15.9108 16.6135 16.6135 k = 0.2805 0.5000-0.0000 ( 2360 PWs) bands (ev): -15.7728 -15.7728 -15.5154 -15.5154 -15.3786 -15.3786 -0.0880 -0.0880 0.6769 0.6769 1.0662 1.0662 1.5909 1.5909 1.9928 1.9928 2.4447 2.4447 2.7983 2.7983 2.9905 2.9905 3.7245 3.7245 3.9035 3.9035 4.0762 4.0762 4.1732 4.1732 4.2579 4.2579 5.4340 5.4340 5.5607 5.5607 5.9036 5.9036 6.0226 6.0226 6.1093 6.1093 6.1763 6.1763 11.4409 11.4409 13.4097 13.4097 15.7866 15.7866 16.6037 16.6037 k = 0.2927 0.5000-0.0000 ( 2368 PWs) bands (ev): -15.7624 -15.7624 -15.5146 -15.5146 -15.3855 -15.3855 -0.1084 -0.1084 0.6484 0.6484 1.0318 1.0318 1.6054 1.6054 1.9867 1.9867 2.4139 2.4139 2.8151 2.8151 2.9874 2.9874 3.7602 3.7602 3.9154 3.9154 4.0816 4.0816 4.1675 4.1675 4.2507 4.2507 5.4309 5.4309 5.5663 5.5663 5.9071 5.9071 6.0317 6.0317 6.1582 6.1582 6.1811 6.1811 11.4749 11.4749 13.4823 13.4823 15.6650 15.6650 16.5907 16.5907 k = 0.3049 0.5000-0.0000 ( 2364 PWs) bands (ev): -15.7518 -15.7518 -15.5138 -15.5138 -15.3927 -15.3927 -0.1296 -0.1296 0.6226 0.6226 0.9994 0.9994 1.6206 1.6206 1.9808 1.9808 2.3834 2.3834 2.8315 2.8315 2.9850 2.9850 3.7941 3.7941 3.9259 3.9259 4.0866 4.0866 4.1625 4.1625 4.2444 4.2444 5.4269 5.4269 5.5712 5.5712 5.9096 5.9096 6.0411 6.0411 6.1792 6.1792 6.2143 6.2143 11.5096 11.5096 13.5558 13.5558 15.5464 15.5464 16.5743 16.5743 k = 0.3171 0.5000-0.0000 ( 2368 PWs) bands (ev): -15.7410 -15.7410 -15.5130 -15.5130 -15.4002 -15.4002 -0.1512 -0.1512 0.5991 0.5991 0.9686 0.9686 1.6363 1.6363 1.9751 1.9751 2.3532 2.3532 2.8474 2.8474 2.9831 2.9831 3.8257 3.8257 3.9350 3.9350 4.0914 4.0914 4.1583 4.1583 4.2387 4.2387 5.4219 5.4219 5.5752 5.5752 5.9115 5.9115 6.0504 6.0504 6.1838 6.1838 6.2630 6.2630 11.5451 11.5451 13.6299 13.6299 15.4314 15.4314 16.5543 16.5543 k = 0.3293 0.5000-0.0000 ( 2380 PWs) bands (ev): -15.7302 -15.7302 -15.5123 -15.5123 -15.4079 -15.4079 -0.1730 -0.1730 0.5781 0.5781 0.9396 0.9396 1.6525 1.6525 1.9695 1.9695 2.3231 2.3231 2.8625 2.8625 2.9818 2.9818 3.8547 3.8547 3.9429 3.9429 4.0958 4.0958 4.1549 4.1549 4.2337 4.2337 5.4162 5.4162 5.5785 5.5785 5.9133 5.9133 6.0594 6.0594 6.1877 6.1877 6.3107 6.3107 11.5810 11.5810 13.7043 13.7043 15.3202 15.3202 16.5309 16.5309 k = 0.3415 0.5000-0.0000 ( 2376 PWs) bands (ev): -15.7192 -15.7192 -15.5116 -15.5116 -15.4158 -15.4158 -0.1947 -0.1947 0.5594 0.5594 0.9125 0.9125 1.6694 1.6694 1.9642 1.9642 2.2935 2.2935 2.8770 2.8770 2.9809 2.9809 3.8810 3.8810 3.9498 3.9498 4.1002 4.1002 4.1525 4.1525 4.2295 4.2295 5.4101 5.4101 5.5812 5.5812 5.9154 5.9154 6.0683 6.0683 6.1921 6.1921 6.3563 6.3563 11.6172 11.6172 13.7784 13.7784 15.2135 15.2135 16.5042 16.5042 k = 0.3537 0.5000-0.0000 ( 2376 PWs) bands (ev): -15.7082 -15.7082 -15.5109 -15.5109 -15.4239 -15.4239 -0.2161 -0.2161 0.5428 0.5428 0.8871 0.8871 1.6868 1.6868 1.9592 1.9592 2.2642 2.2642 2.8907 2.8907 2.9804 2.9804 3.9040 3.9040 3.9560 3.9560 4.1046 4.1046 4.1509 4.1509 4.2261 4.2261 5.4036 5.4036 5.5833 5.5833 5.9176 5.9176 6.0766 6.0766 6.1966 6.1966 6.3994 6.3994 11.6534 11.6534 13.8518 13.8518 15.1116 15.1116 16.4745 16.4745 k = 0.3659 0.5000-0.0000 ( 2376 PWs) bands (ev): -15.6971 -15.6971 -15.5103 -15.5103 -15.4322 -15.4322 -0.2368 -0.2368 0.5282 0.5282 0.8638 0.8638 1.7047 1.7047 1.9545 1.9545 2.2352 2.2352 2.9036 2.9036 2.9802 2.9802 3.9230 3.9230 3.9623 3.9623 4.1092 4.1092 4.1502 4.1502 4.2234 4.2234 5.3970 5.3970 5.5850 5.5850 5.9199 5.9199 6.0843 6.0843 6.2014 6.2014 6.4396 6.4396 11.6892 11.6892 13.9241 13.9241 15.0150 15.0150 16.4421 16.4421 k = 0.3780 0.5000-0.0000 ( 2388 PWs) bands (ev): -15.6862 -15.6862 -15.5097 -15.5097 -15.4406 -15.4406 -0.2567 -0.2567 0.5152 0.5152 0.8423 0.8423 1.7232 1.7232 1.9501 1.9501 2.2065 2.2065 2.9155 2.9155 2.9804 2.9804 3.9370 3.9370 3.9693 3.9693 4.1139 4.1139 4.1501 4.1501 4.2214 4.2214 5.3902 5.3902 5.5861 5.5861 5.9221 5.9221 6.0913 6.0913 6.2062 6.2062 6.4769 6.4769 11.7244 11.7244 13.9944 13.9944 14.9244 14.9244 16.4076 16.4076 k = 0.3902 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.6753 -15.6753 -15.5091 -15.5091 -15.4491 -15.4491 -0.2754 -0.2754 0.5041 0.5041 0.8229 0.8229 1.7423 1.7423 1.9461 1.9461 2.1783 2.1783 2.9264 2.9264 2.9808 2.9808 3.9460 3.9460 3.9776 3.9776 4.1192 4.1192 4.1506 4.1506 4.2202 4.2202 5.3837 5.3837 5.5870 5.5870 5.9245 5.9245 6.0977 6.0977 6.2112 6.2112 6.5109 6.5109 11.7584 11.7584 14.0620 14.0620 14.8403 14.8403 16.3718 16.3718 k = 0.4024 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.6646 -15.6646 -15.5086 -15.5086 -15.4577 -15.4577 -0.2928 -0.2928 0.4945 0.4945 0.8054 0.8054 1.7618 1.7618 1.9425 1.9425 2.1505 2.1505 2.9362 2.9362 2.9816 2.9816 3.9511 3.9511 3.9860 3.9860 4.1250 4.1250 4.1514 4.1514 4.2196 4.2196 5.3776 5.3776 5.5875 5.5875 5.9268 5.9268 6.1032 6.1032 6.2161 6.2161 6.5417 6.5417 11.7910 11.7910 14.1259 14.1259 14.7635 14.7635 16.3352 16.3352 k = 0.4146 0.5000-0.0000 ( 2380 PWs) bands (ev): -15.6541 -15.6541 -15.5082 -15.5082 -15.4662 -15.4662 -0.3085 -0.3085 0.4863 0.4863 0.7900 0.7900 1.7817 1.7817 1.9393 1.9393 2.1231 2.1231 2.9447 2.9447 2.9826 2.9826 3.9540 3.9540 3.9935 3.9935 4.1310 4.1310 4.1522 4.1522 4.2195 4.2195 5.3719 5.3719 5.5879 5.5879 5.9291 5.9291 6.1081 6.1081 6.2208 6.2208 6.5691 6.5691 11.8215 11.8215 14.1851 14.1851 14.6948 14.6948 16.2989 16.2989 k = 0.4268 0.5000-0.0000 ( 2380 PWs) bands (ev): -15.6441 -15.6441 -15.5078 -15.5078 -15.4745 -15.4745 -0.3225 -0.3225 0.4794 0.4794 0.7765 0.7765 1.8021 1.8021 1.9366 1.9366 2.0963 2.0963 2.9519 2.9519 2.9838 2.9838 3.9557 3.9557 3.9994 3.9994 4.1371 4.1371 4.1531 4.1531 4.2199 4.2199 5.3667 5.3667 5.5880 5.5880 5.9311 5.9311 6.1122 6.1122 6.2251 6.2251 6.5930 6.5930 11.8495 11.8495 14.2380 14.2380 14.6354 14.6354 16.2639 16.2639 k = 0.4390 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.6346 -15.6346 -15.5075 -15.5075 -15.4825 -15.4825 -0.3347 -0.3347 0.4737 0.4737 0.7651 0.7651 1.8228 1.8228 1.9343 1.9343 2.0698 2.0698 2.9577 2.9577 2.9854 2.9854 3.9566 3.9566 4.0038 4.0038 4.1428 4.1428 4.1539 4.1539 4.2206 4.2206 5.3622 5.3622 5.5880 5.5880 5.9329 5.9329 6.1156 6.1156 6.2290 6.2290 6.6133 6.6133 11.8743 11.8743 14.2826 14.2826 14.5868 14.5868 16.2314 16.2314 k = 0.4512 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.6260 -15.6260 -15.5073 -15.5073 -15.4899 -15.4899 -0.3447 -0.3447 0.4691 0.4691 0.7558 0.7558 1.8437 1.8437 1.9328 1.9328 2.0440 2.0440 2.9620 2.9620 2.9871 2.9871 3.9572 3.9572 4.0069 4.0069 4.1478 4.1478 4.1548 4.1548 4.2214 4.2214 5.3584 5.3584 5.5880 5.5880 5.9344 5.9344 6.1184 6.1184 6.2324 6.2324 6.6301 6.6301 11.8956 11.8956 14.3166 14.3166 14.5507 14.5507 16.2024 16.2024 k = 0.4634 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.6184 -15.6184 -15.5071 -15.5071 -15.4964 -15.4964 -0.3527 -0.3527 0.4657 0.4657 0.7485 0.7485 1.8644 1.8644 1.9321 1.9321 2.0190 2.0190 2.9651 2.9651 2.9888 2.9888 3.9575 3.9575 4.0090 4.0090 4.1513 4.1513 4.1560 4.1560 4.2222 4.2222 5.3554 5.3554 5.5879 5.5879 5.9356 5.9356 6.1205 6.1205 6.2351 6.2351 6.6431 6.6431 11.9128 11.9128 14.3380 14.3380 14.5285 14.5285 16.1783 16.1783 k = 0.4756 0.5000-0.0000 ( 2384 PWs) bands (ev): -15.6125 -15.6125 -15.5073 -15.5073 -15.5014 -15.5014 -0.3584 -0.3584 0.4632 0.4632 0.7433 0.7433 1.8838 1.8838 1.9333 1.9333 1.9948 1.9948 2.9670 2.9670 2.9903 2.9903 3.9576 3.9576 4.0103 4.0103 4.1531 4.1531 4.1578 4.1578 4.2229 4.2229 5.3532 5.3532 5.5878 5.5878 5.9365 5.9365 6.1220 6.1220 6.2371 6.2371 6.6525 6.6525 11.9254 11.9254 14.3475 14.3475 14.5191 14.5191 16.1600 16.1600 k = 0.4878 0.5000-0.0000 ( 2376 PWs) bands (ev): -15.6086 -15.6086 -15.5078 -15.5078 -15.5042 -15.5042 -0.3619 -0.3619 0.4618 0.4618 0.7402 0.7402 1.8989 1.8989 1.9388 1.9388 1.9721 1.9721 2.9681 2.9681 2.9913 2.9913 3.9578 3.9578 4.0111 4.0111 4.1538 4.1538 4.1593 4.1593 4.2234 4.2234 5.3519 5.3519 5.5879 5.5879 5.9371 5.9371 6.1229 6.1229 6.2384 6.2384 6.6581 6.6581 11.9331 11.9331 14.3497 14.3497 14.5171 14.5171 16.1487 16.1487 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -15.6072 -15.6072 -15.5083 -15.5083 -15.5048 -15.5048 -0.3630 -0.3630 0.4614 0.4614 0.7392 0.7392 1.9047 1.9047 1.9506 1.9506 1.9542 1.9542 2.9685 2.9685 2.9917 2.9917 3.9579 3.9579 4.0114 4.0114 4.1541 4.1541 4.1599 4.1599 4.2237 4.2237 5.3516 5.3516 5.5880 5.5880 5.9374 5.9374 6.1234 6.1234 6.2390 6.2390 6.6600 6.6600 11.9357 11.9357 14.3498 14.3498 14.5172 14.5172 16.1449 16.1449 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -15.6072 -15.6072 -15.5083 -15.5083 -15.5048 -15.5048 -0.3630 -0.3630 0.4614 0.4614 0.7392 0.7392 1.9047 1.9047 1.9506 1.9506 1.9542 1.9542 2.9685 2.9685 2.9917 2.9917 3.9579 3.9579 4.0114 4.0114 4.1541 4.1541 4.1599 4.1599 4.2237 4.2237 5.3516 5.3516 5.5880 5.5880 5.9374 5.9374 6.1234 6.1234 6.2390 6.2390 6.6600 6.6600 11.9357 11.9357 14.3498 14.3498 14.5172 14.5172 16.1449 16.1449 k = 0.4914 0.4914-0.0000 ( 2376 PWs) bands (ev): -15.6086 -15.6086 -15.5078 -15.5078 -15.5042 -15.5042 -0.3619 -0.3619 0.4618 0.4618 0.7402 0.7402 1.8989 1.8989 1.9390 1.9390 1.9721 1.9721 2.9681 2.9681 2.9913 2.9913 3.9578 3.9578 4.0110 4.0110 4.1538 4.1538 4.1593 4.1593 4.2234 4.2234 5.3519 5.3519 5.5879 5.5879 5.9371 5.9371 6.1230 6.1230 6.2384 6.2384 6.6581 6.6581 11.9331 11.9331 14.3498 14.3498 14.5170 14.5170 16.1487 16.1487 k = 0.4828 0.4828-0.0000 ( 2378 PWs) bands (ev): -15.6125 -15.6125 -15.5067 -15.5067 -15.5019 -15.5019 -0.3584 -0.3584 0.4632 0.4632 0.7433 0.7433 1.8833 1.8833 1.9344 1.9344 1.9944 1.9944 2.9670 2.9670 2.9904 2.9904 3.9577 3.9577 4.0103 4.0103 4.1533 4.1533 4.1576 4.1576 4.2229 4.2229 5.3532 5.3532 5.5879 5.5879 5.9366 5.9366 6.1221 6.1221 6.2372 6.2372 6.6525 6.6525 11.9253 11.9253 14.3499 14.3499 14.5167 14.5167 16.1601 16.1601 k = 0.4741 0.4741-0.0000 ( 2378 PWs) bands (ev): -15.6186 -15.6186 -15.5057 -15.5057 -15.4976 -15.4976 -0.3527 -0.3527 0.4656 0.4656 0.7485 0.7485 1.8631 1.8631 1.9347 1.9347 2.0178 2.0178 2.9648 2.9648 2.9892 2.9892 3.9576 3.9576 4.0092 4.0092 4.1525 4.1525 4.1548 4.1548 4.2221 4.2221 5.3553 5.3553 5.5881 5.5881 5.9356 5.9356 6.1206 6.1206 6.2351 6.2351 6.6431 6.6431 11.9122 11.9122 14.3492 14.3492 14.5173 14.5173 16.1788 16.1788 k = 0.4655 0.4655-0.0000 ( 2382 PWs) bands (ev): -15.6264 -15.6264 -15.5046 -15.5046 -15.4921 -15.4921 -0.3446 -0.3446 0.4690 0.4690 0.7558 0.7558 1.8413 1.8413 1.9374 1.9374 2.0418 2.0418 2.9613 2.9613 2.9880 2.9880 3.9574 3.9574 4.0076 4.0076 4.1506 4.1506 4.1515 4.1515 4.2209 4.2209 5.3580 5.3580 5.5882 5.5882 5.9344 5.9344 6.1185 6.1185 6.2322 6.2322 6.6301 6.6301 11.8939 11.8939 14.3470 14.3470 14.5202 14.5202 16.2040 16.2040 k = 0.4569 0.4569-0.0000 ( 2382 PWs) bands (ev): -15.6356 -15.6356 -15.5033 -15.5033 -15.4858 -15.4858 -0.3343 -0.3343 0.4733 0.4733 0.7652 0.7652 1.8191 1.8191 1.9417 1.9417 2.0662 2.0662 2.9563 2.9563 2.9873 2.9873 3.9572 3.9572 4.0056 4.0056 4.1455 4.1455 4.1500 4.1500 4.2195 4.2195 5.3613 5.3613 5.5884 5.5884 5.9328 5.9328 6.1159 6.1159 6.2285 6.2285 6.6135 6.6135 11.8703 11.8703 14.3426 14.3426 14.5268 14.5268 16.2351 16.2351 k = 0.4483 0.4483-0.0000 ( 2388 PWs) bands (ev): -15.6458 -15.6458 -15.5017 -15.5017 -15.4789 -15.4789 -0.3219 -0.3219 0.4785 0.4785 0.7767 0.7767 1.7967 1.7967 1.9473 1.9473 2.0908 2.0908 2.9498 2.9498 2.9870 2.9870 3.9568 3.9568 4.0029 4.0029 4.1392 4.1392 4.1483 4.1483 4.2178 4.2178 5.3649 5.3649 5.5887 5.5887 5.9309 5.9309 6.1128 6.1128 6.2240 6.2240 6.5934 6.5934 11.8413 11.8413 14.3355 14.3355 14.5382 14.5382 16.2711 16.2711 k = 0.4397 0.4397-0.0000 ( 2380 PWs) bands (ev): -15.6568 -15.6568 -15.4999 -15.4999 -15.4719 -15.4719 -0.3071 -0.3071 0.4847 0.4847 0.7903 0.7903 1.7745 1.7745 1.9541 1.9541 2.1157 2.1157 2.9420 2.9420 2.9873 2.9873 3.9563 3.9563 4.0001 4.0001 4.1318 4.1318 4.1463 4.1463 4.2159 4.2159 5.3687 5.3687 5.5891 5.5891 5.9290 5.9290 6.1093 6.1093 6.2189 6.2189 6.5698 6.5698 11.8069 11.8069 14.3260 14.3260 14.5548 14.5548 16.3112 16.3112 k = 0.4310 0.4310-0.0000 ( 2380 PWs) bands (ev): -15.6684 -15.6684 -15.4979 -15.4979 -15.4647 -15.4647 -0.2903 -0.2903 0.4918 0.4918 0.8061 0.8061 1.7525 1.7525 1.9619 1.9619 2.1406 2.1406 2.9332 2.9332 2.9879 2.9879 3.9556 3.9556 3.9967 3.9967 4.1232 4.1232 4.1439 4.1439 4.2137 4.2137 5.3723 5.3723 5.5896 5.5896 5.9267 5.9267 6.1053 6.1053 6.2129 6.2129 6.5428 6.5428 11.7671 11.7671 14.3149 14.3149 14.5766 14.5766 16.3545 16.3545 k = 0.4224 0.4224-0.0000 ( 2368 PWs) bands (ev): -15.6806 -15.6806 -15.4956 -15.4956 -15.4575 -15.4575 -0.2714 -0.2714 0.5000 0.5000 0.8240 0.8240 1.7308 1.7308 1.9710 1.9710 2.1656 2.1656 2.9236 2.9236 2.9889 2.9889 3.9548 3.9548 3.9931 3.9931 4.1136 4.1136 4.1413 4.1413 4.2112 4.2112 5.3758 5.3758 5.5901 5.5901 5.9243 5.9243 6.1010 6.1010 6.2063 6.2063 6.5127 6.5127 11.7220 11.7220 14.3030 14.3030 14.6033 14.6033 16.4002 16.4002 k = 0.4138 0.4138-0.0000 ( 2368 PWs) bands (ev): -15.6933 -15.6933 -15.4930 -15.4930 -15.4504 -15.4504 -0.2506 -0.2506 0.5089 0.5089 0.8440 0.8440 1.7093 1.7093 1.9810 1.9810 2.1906 2.1906 2.9135 2.9135 2.9902 2.9902 3.9536 3.9536 3.9889 3.9889 4.1030 4.1030 4.1383 4.1383 4.2085 4.2085 5.3786 5.3786 5.5905 5.5905 5.9218 5.9218 6.0963 6.0963 6.1989 6.1989 6.4794 6.4794 11.6715 11.6715 14.2912 14.2912 14.6344 14.6344 16.4472 16.4472 k = 0.4052 0.4052-0.0000 ( 2364 PWs) bands (ev): -15.7063 -15.7063 -15.4903 -15.4903 -15.4434 -15.4434 -0.2279 -0.2279 0.5186 0.5186 0.8663 0.8663 1.6881 1.6881 1.9920 1.9920 2.2155 2.2155 2.9031 2.9031 2.9918 2.9918 3.9521 3.9521 3.9845 3.9845 4.0913 4.0913 4.1350 4.1350 4.2054 4.2054 5.3808 5.3808 5.5908 5.5908 5.9191 5.9191 6.0913 6.0913 6.1908 6.1908 6.4431 6.4431 11.6158 11.6158 14.2802 14.2802 14.6698 14.6698 16.4951 16.4951 k = 0.3966 0.3966-0.0000 ( 2356 PWs) bands (ev): -15.7197 -15.7197 -15.4872 -15.4872 -15.4366 -15.4366 -0.2033 -0.2033 0.5294 0.5294 0.8907 0.8907 1.6674 1.6674 2.0040 2.0040 2.2405 2.2405 2.8926 2.8926 2.9936 2.9936 3.9502 3.9502 3.9799 3.9799 4.0788 4.0788 4.1314 4.1314 4.2021 4.2021 5.3821 5.3821 5.5908 5.5908 5.9163 5.9163 6.0862 6.0862 6.1820 6.1820 6.4040 6.4040 11.5550 11.5550 14.2705 14.2705 14.7090 14.7090 16.5429 16.5429 k = 0.3879 0.3879-0.0000 ( 2368 PWs) bands (ev): -15.7335 -15.7335 -15.4840 -15.4840 -15.4300 -15.4300 -0.1770 -0.1770 0.5408 0.5408 0.9172 0.9172 1.6468 1.6468 2.0170 2.0170 2.2653 2.2653 2.8822 2.8822 2.9956 2.9956 3.9477 3.9477 3.9748 3.9748 4.0654 4.0654 4.1273 4.1273 4.1984 4.1984 5.3824 5.3824 5.5903 5.5903 5.9133 5.9133 6.0808 6.0808 6.1725 6.1725 6.3620 6.3620 11.4893 11.4893 14.2624 14.2624 14.7520 14.7520 16.5901 16.5901 k = 0.3793 0.3793-0.0000 ( 2368 PWs) bands (ev): -15.7474 -15.7474 -15.4805 -15.4805 -15.4236 -15.4236 -0.1491 -0.1491 0.5531 0.5531 0.9459 0.9459 1.6267 1.6267 2.0310 2.0310 2.2902 2.2902 2.8722 2.8722 2.9978 2.9978 3.9447 3.9447 3.9697 3.9697 4.0512 4.0512 4.1230 4.1230 4.1945 4.1945 5.3817 5.3817 5.5893 5.5893 5.9101 5.9101 6.0755 6.0755 6.1625 6.1625 6.3176 6.3176 11.4188 11.4188 14.2561 14.2561 14.7984 14.7984 16.6363 16.6363 k = 0.3707 0.3707-0.0000 ( 2368 PWs) bands (ev): -15.7617 -15.7617 -15.4769 -15.4769 -15.4173 -15.4173 -0.1196 -0.1196 0.5662 0.5662 0.9768 0.9768 1.6070 1.6070 2.0459 2.0459 2.3150 2.3150 2.8627 2.8627 3.0003 3.0003 3.9409 3.9409 3.9647 3.9647 4.0364 4.0364 4.1184 4.1184 4.1903 4.1903 5.3800 5.3800 5.5874 5.5874 5.9067 5.9067 6.0703 6.0703 6.1519 6.1519 6.2708 6.2708 11.3439 11.3439 14.2515 14.2515 14.8482 14.8482 16.6809 16.6809 k = 0.3621 0.3621-0.0000 ( 2376 PWs) bands (ev): -15.7761 -15.7761 -15.4731 -15.4731 -15.4113 -15.4113 -0.0887 -0.0887 0.5800 0.5800 1.0100 1.0100 1.5877 1.5877 2.0617 2.0617 2.3397 2.3397 2.8539 2.8539 3.0029 3.0029 3.9362 3.9362 3.9595 3.9595 4.0211 4.0211 4.1134 4.1134 4.1857 4.1857 5.3772 5.3772 5.5846 5.5846 5.9028 5.9028 6.0650 6.0650 6.1409 6.1409 6.2217 6.2217 11.2647 11.2647 14.2488 14.2488 14.9012 14.9012 16.7236 16.7236 k = 0.3534 0.3534-0.0000 ( 2380 PWs) bands (ev): -15.7907 -15.7907 -15.4690 -15.4690 -15.4054 -15.4054 -0.0564 -0.0564 0.5945 0.5945 1.0453 1.0453 1.5689 1.5689 2.0785 2.0785 2.3642 2.3642 2.8460 2.8460 3.0058 3.0058 3.9304 3.9304 3.9546 3.9546 4.0055 4.0055 4.1081 4.1081 4.1809 4.1809 5.3734 5.3734 5.5807 5.5807 5.8985 5.8985 6.0599 6.0599 6.1295 6.1295 6.1706 6.1706 11.1816 11.1816 14.2476 14.2476 14.9573 14.9573 16.7642 16.7642 k = 0.3448 0.3448-0.0000 ( 2380 PWs) bands (ev): -15.8054 -15.8054 -15.4648 -15.4648 -15.3998 -15.3998 -0.0229 -0.0229 0.6098 0.6098 1.0828 1.0828 1.5504 1.5504 2.0962 2.0962 2.3886 2.3886 2.8391 2.8391 3.0089 3.0089 3.9237 3.9237 3.9497 3.9497 3.9898 3.9898 4.1025 4.1025 4.1757 4.1757 5.3687 5.3687 5.5757 5.5757 5.8936 5.8936 6.0545 6.0545 6.1177 6.1177 6.1178 6.1178 11.0949 11.0949 14.2477 14.2477 15.0164 15.0164 16.8026 16.8026 k = 0.3362 0.3362-0.0000 ( 2378 PWs) bands (ev): -15.8202 -15.8202 -15.4604 -15.4604 -15.3944 -15.3944 0.0117 0.0117 0.6257 0.6257 1.1226 1.1226 1.5326 1.5326 2.1148 2.1148 2.4129 2.4129 2.8334 2.8334 3.0122 3.0122 3.9158 3.9158 3.9444 3.9444 3.9746 3.9746 4.0966 4.0966 4.1703 4.1703 5.3630 5.3630 5.5696 5.5696 5.8879 5.8879 6.0465 6.0465 6.0657 6.0657 6.1061 6.1061 11.0048 11.0048 14.2488 14.2488 15.0784 15.0784 16.8388 16.8388 k = 0.3276 0.3276-0.0000 ( 2380 PWs) bands (ev): -15.8351 -15.8351 -15.4559 -15.4559 -15.3892 -15.3892 0.0473 0.0473 0.6423 0.6423 1.1645 1.1645 1.5150 1.5150 2.1342 2.1342 2.4369 2.4369 2.8291 2.8291 3.0156 3.0156 3.9069 3.9069 3.9378 3.9378 3.9608 3.9608 4.0904 4.0904 4.1645 4.1645 5.3565 5.3565 5.5621 5.5621 5.8815 5.8815 6.0035 6.0035 6.0466 6.0466 6.0946 6.0946 10.9117 10.9117 14.2504 14.2504 15.1432 15.1432 16.8729 16.8729 k = 0.3190 0.3190-0.0000 ( 2374 PWs) bands (ev): -15.8501 -15.8501 -15.4512 -15.4512 -15.3843 -15.3843 0.0839 0.0839 0.6595 0.6595 1.2085 1.2085 1.4980 1.4980 2.1545 2.1545 2.4608 2.4608 2.8262 2.8262 3.0193 3.0193 3.8969 3.8969 3.9286 3.9286 3.9499 3.9499 4.0839 4.0839 4.1584 4.1584 5.3493 5.3493 5.5535 5.5535 5.8742 5.8742 5.9460 5.9460 6.0397 6.0397 6.0837 6.0837 10.8159 10.8159 14.2523 14.2523 15.2108 15.2108 16.9051 16.9051 k = 0.3103 0.3103-0.0000 ( 2370 PWs) bands (ev): -15.8651 -15.8651 -15.4464 -15.4464 -15.3795 -15.3795 0.1212 0.1212 0.6773 0.6773 1.2547 1.2547 1.4815 1.4815 2.1756 2.1756 2.4844 2.4844 2.8248 2.8248 3.0233 3.0233 3.8855 3.8855 3.9169 3.9169 3.9422 3.9422 4.0772 4.0772 4.1520 4.1520 5.3413 5.3413 5.5436 5.5436 5.8661 5.8661 5.8866 5.8866 6.0319 6.0319 6.0738 6.0738 10.7177 10.7177 14.2538 14.2538 15.2811 15.2811 16.9359 16.9359 k = 0.3017 0.3017-0.0000 ( 2370 PWs) bands (ev): -15.8801 -15.8801 -15.4415 -15.4415 -15.3750 -15.3750 0.1592 0.1592 0.6956 0.6956 1.3030 1.3030 1.4654 1.4654 2.1975 2.1975 2.5077 2.5077 2.8250 2.8250 3.0274 3.0274 3.8728 3.8728 3.9043 3.9043 3.9363 3.9363 4.0701 4.0701 4.1452 4.1452 5.3325 5.3325 5.5327 5.5327 5.8258 5.8258 5.8572 5.8572 6.0223 6.0223 6.0652 6.0652 10.6174 10.6174 14.2546 14.2546 15.3540 15.3540 16.9655 16.9655 k = 0.2931 0.2931-0.0000 ( 2366 PWs) bands (ev): -15.8950 -15.8950 -15.4365 -15.4365 -15.3706 -15.3706 0.1978 0.1978 0.7144 0.7144 1.3531 1.3531 1.4499 1.4499 2.2200 2.2200 2.5308 2.5308 2.8270 2.8270 3.0317 3.0317 3.8588 3.8588 3.8919 3.8919 3.9311 3.9311 4.0627 4.0627 4.1381 4.1381 5.3231 5.3231 5.5206 5.5206 5.7639 5.7639 5.8475 5.8475 6.0109 6.0109 6.0579 6.0579 10.5153 10.5153 14.2542 14.2542 15.4294 15.4294 16.9946 16.9946 k = 0.2845 0.2845-0.0000 ( 2362 PWs) bands (ev): -15.9100 -15.9100 -15.4314 -15.4314 -15.3664 -15.3664 0.2369 0.2369 0.7336 0.7336 1.4045 1.4045 1.4356 1.4356 2.2434 2.2434 2.5536 2.5536 2.8306 2.8306 3.0363 3.0363 3.8438 3.8438 3.8799 3.8799 3.9261 3.9261 4.0550 4.0550 4.1307 4.1307 5.3131 5.3131 5.5076 5.5076 5.7009 5.7009 5.8371 5.8371 5.9981 5.9981 6.0513 6.0513 10.4117 10.4117 14.2522 14.2522 15.5073 15.5073 17.0236 17.0236 k = 0.2759 0.2759-0.0000 ( 2358 PWs) bands (ev): -15.9248 -15.9248 -15.4263 -15.4263 -15.3625 -15.3625 0.2764 0.2764 0.7531 0.7531 1.4188 1.4188 1.4608 1.4608 2.2673 2.2673 2.5761 2.5761 2.8362 2.8362 3.0411 3.0411 3.8284 3.8284 3.8685 3.8685 3.9210 3.9210 4.0471 4.0471 4.1229 4.1229 5.3025 5.3025 5.4935 5.4935 5.6371 5.6371 5.8260 5.8260 5.9840 5.9840 6.0450 6.0450 10.3068 10.3068 14.2481 14.2481 15.5876 15.5876 17.0531 17.0531 k = 0.2672 0.2672-0.0000 ( 2360 PWs) bands (ev): -15.9395 -15.9395 -15.4211 -15.4211 -15.3587 -15.3587 0.3161 0.3161 0.7729 0.7729 1.4052 1.4052 1.5161 1.5161 2.2918 2.2918 2.5982 2.5982 2.8437 2.8437 3.0461 3.0461 3.8128 3.8128 3.8573 3.8573 3.9159 3.9159 4.0388 4.0388 4.1147 4.1147 5.2914 5.2914 5.4786 5.4786 5.5725 5.5725 5.8144 5.8144 5.9690 5.9690 6.0383 6.0383 10.2010 10.2010 14.2416 14.2416 15.6703 15.6703 17.0838 17.0838 k = 0.2586 0.2586-0.0000 ( 2352 PWs) bands (ev): -15.9541 -15.9541 -15.4158 -15.4158 -15.3551 -15.3551 0.3561 0.3561 0.7931 0.7931 1.3917 1.3917 1.5736 1.5736 2.3170 2.3170 2.6199 2.6199 2.8531 2.8531 3.0514 3.0514 3.7974 3.7974 3.8462 3.8462 3.9107 3.9107 4.0303 4.0303 4.1063 4.1063 5.2797 5.2797 5.4628 5.4628 5.5076 5.5076 5.8024 5.8024 5.9535 5.9535 6.0312 6.0312 10.0944 10.0944 14.2324 14.2324 15.7553 15.7553 17.1161 17.1161 k = 0.2500 0.2500-0.0000 ( 2352 PWs) bands (ev): -15.9685 -15.9685 -15.4105 -15.4105 -15.3517 -15.3517 0.3962 0.3962 0.8134 0.8134 1.3785 1.3785 1.6326 1.6326 2.3427 2.3427 2.6412 2.6412 2.8644 2.8644 3.0570 3.0570 3.7824 3.7824 3.8351 3.8351 3.9053 3.9053 4.0216 4.0216 4.0975 4.0975 5.2675 5.2675 5.4390 5.4390 5.4493 5.4493 5.7900 5.7900 5.9376 5.9376 6.0231 6.0231 9.9874 9.9874 14.2202 14.2202 15.8426 15.8426 17.1504 17.1504 k = 0.2414 0.2414-0.0000 ( 2352 PWs) bands (ev): -15.9828 -15.9828 -15.4052 -15.4052 -15.3485 -15.3485 0.4363 0.4363 0.8339 0.8339 1.3659 1.3659 1.6930 1.6930 2.3689 2.3689 2.6622 2.6622 2.8776 2.8776 3.0630 3.0630 3.7679 3.7679 3.8241 3.8241 3.8997 3.8997 4.0126 4.0126 4.0883 4.0883 5.2548 5.2548 5.3752 5.3752 5.4301 5.4301 5.7773 5.7773 5.9213 5.9213 6.0140 6.0140 9.8802 9.8802 14.2050 14.2050 15.9321 15.9321 17.1873 17.1873 k = 0.2328 0.2328-0.0000 ( 2364 PWs) bands (ev): -15.9968 -15.9968 -15.4000 -15.4000 -15.3455 -15.3455 0.4764 0.4764 0.8543 0.8543 1.3537 1.3537 1.7547 1.7547 2.3954 2.3954 2.6825 2.6825 2.8928 2.8928 3.0693 3.0693 3.7542 3.7542 3.8131 3.8131 3.8939 3.8939 4.0033 4.0033 4.0788 4.0788 5.2411 5.2411 5.3094 5.3094 5.4121 5.4121 5.7643 5.7643 5.9046 5.9046 6.0039 6.0039 9.7730 9.7730 14.1867 14.1867 16.0237 16.0237 17.2270 17.2270 k = 0.2241 0.2241-0.0000 ( 2364 PWs) bands (ev): -16.0105 -16.0105 -15.3947 -15.3947 -15.3426 -15.3426 0.5163 0.5163 0.8748 0.8748 1.3420 1.3420 1.8174 1.8174 2.4225 2.4225 2.7026 2.7026 2.9098 2.9098 3.0760 3.0760 3.7414 3.7414 3.8021 3.8021 3.8880 3.8880 3.9939 3.9939 4.0690 4.0690 5.2238 5.2238 5.2468 5.2468 5.3939 5.3939 5.7512 5.7512 5.8879 5.8879 5.9926 5.9926 9.6662 9.6662 14.1653 14.1653 16.1173 16.1173 17.2697 17.2697 k = 0.2155 0.2155-0.0000 ( 2364 PWs) bands (ev): -16.0240 -16.0240 -15.3895 -15.3895 -15.3399 -15.3399 0.5561 0.5561 0.8952 0.8952 1.3308 1.3308 1.8810 1.8810 2.4499 2.4499 2.7223 2.7223 2.9286 2.9286 3.0833 3.0833 3.7295 3.7295 3.7911 3.7911 3.8819 3.8819 3.9843 3.9843 4.0589 4.0589 5.1722 5.1722 5.2181 5.2181 5.3751 5.3751 5.7381 5.7381 5.8710 5.8710 5.9802 5.9802 9.5599 9.5599 14.1408 14.1408 16.2130 16.2130 17.3154 17.3154 k = 0.2069 0.2069-0.0000 ( 2370 PWs) bands (ev): -16.0372 -16.0372 -15.3844 -15.3844 -15.3374 -15.3374 0.5956 0.5956 0.9155 0.9155 1.3200 1.3200 1.9452 1.9452 2.4776 2.4776 2.7414 2.7414 2.9491 2.9491 3.0911 3.0911 3.7186 3.7186 3.7803 3.7803 3.8756 3.8756 3.9745 3.9745 4.0484 4.0484 5.1064 5.1064 5.2031 5.2031 5.3559 5.3559 5.7249 5.7249 5.8540 5.8540 5.9667 5.9667 9.4543 9.4543 14.1136 14.1136 16.3106 16.3106 17.3644 17.3644 k = 0.1983 0.1983-0.0000 ( 2370 PWs) bands (ev): -16.0501 -16.0501 -15.3793 -15.3793 -15.3350 -15.3350 0.6347 0.6347 0.9356 0.9356 1.3098 1.3098 2.0098 2.0098 2.5055 2.5055 2.7603 2.7603 2.9712 2.9712 3.0997 3.0997 3.7087 3.7087 3.7696 3.7696 3.8691 3.8691 3.9646 3.9646 4.0377 4.0377 5.0400 5.0400 5.1888 5.1888 5.3363 5.3363 5.7118 5.7118 5.8369 5.8369 5.9522 5.9522 9.3498 9.3498 14.0838 14.0838 16.4100 16.4100 17.4164 17.4164 k = 0.1897 0.1897-0.0000 ( 2372 PWs) bands (ev): -16.0626 -16.0626 -15.3743 -15.3743 -15.3327 -15.3327 0.6734 0.6734 0.9554 0.9554 1.3000 1.3000 2.0746 2.0746 2.5335 2.5335 2.7788 2.7788 2.9948 2.9948 3.1092 3.1092 3.6999 3.6999 3.7591 3.7591 3.8623 3.8623 3.9546 3.9546 4.0267 4.0267 4.9736 4.9736 5.1744 5.1744 5.3164 5.3164 5.6988 5.6988 5.8198 5.8198 5.9368 5.9368 9.2466 9.2466 14.0517 14.0517 16.5111 16.5111 17.4713 17.4713 k = 0.1810 0.1810-0.0000 ( 2370 PWs) bands (ev): -16.0747 -16.0747 -15.3694 -15.3694 -15.3306 -15.3306 0.7115 0.7115 0.9748 0.9748 1.2908 1.2908 2.1392 2.1392 2.5616 2.5616 2.7970 2.7970 3.0198 3.0198 3.1198 3.1198 3.6922 3.6922 3.7488 3.7488 3.8554 3.8554 3.9446 3.9446 4.0154 4.0154 4.9073 4.9073 5.1601 5.1601 5.2962 5.2962 5.6860 5.6860 5.8026 5.8026 5.9206 5.9206 9.1448 9.1448 14.0177 14.0177 16.6139 16.6139 17.5290 17.5290 k = 0.1724 0.1724-0.0000 ( 2374 PWs) bands (ev): -16.0864 -16.0864 -15.3646 -15.3646 -15.3287 -15.3287 0.7490 0.7490 0.9938 0.9938 1.2820 1.2820 2.2033 2.2033 2.5898 2.5898 2.8149 2.8149 3.0456 3.0456 3.1316 3.1316 3.6857 3.6857 3.7388 3.7388 3.8482 3.8482 3.9346 3.9346 4.0039 4.0039 4.8413 4.8413 5.1457 5.1457 5.2757 5.2757 5.6733 5.6733 5.7854 5.7854 5.9036 5.9036 9.0449 9.0449 13.9822 13.9822 16.7182 16.7182 17.5892 17.5892 k = 0.1638 0.1638-0.0000 ( 2378 PWs) bands (ev): -16.0978 -16.0978 -15.3599 -15.3599 -15.3268 -15.3268 0.7858 0.7858 1.0123 1.0123 1.2737 1.2737 2.2667 2.2667 2.6178 2.6178 2.8325 2.8325 3.0722 3.0722 3.1450 3.1450 3.6801 3.6801 3.7291 3.7291 3.8408 3.8408 3.9246 3.9246 3.9921 3.9921 4.7758 4.7758 5.1313 5.1313 5.2550 5.2550 5.6609 5.6609 5.7682 5.7682 5.8863 5.8863 8.9470 8.9470 13.9454 13.9454 16.8238 16.8238 17.6515 17.6515 k = 0.1552 0.1552-0.0000 ( 2378 PWs) bands (ev): -16.1086 -16.1086 -15.3554 -15.3554 -15.3251 -15.3251 0.8218 0.8218 1.0302 1.0302 1.2659 1.2659 2.3289 2.3289 2.6456 2.6456 2.8500 2.8500 3.0989 3.0989 3.1607 3.1607 3.6756 3.6756 3.7200 3.7200 3.8331 3.8331 3.9147 3.9147 3.9801 3.9801 4.7107 4.7107 5.1170 5.1170 5.2341 5.2341 5.6488 5.6488 5.7510 5.7510 5.8686 5.8686 8.8514 8.8514 13.9079 13.9079 16.9306 16.9306 17.7157 17.7157 k = 0.1466 0.1466-0.0000 ( 2383 PWs) bands (ev): -16.1191 -16.1191 -15.3510 -15.3510 -15.3235 -15.3235 0.8569 0.8569 1.0474 1.0474 1.2585 1.2585 2.3895 2.3895 2.6731 2.6731 2.8675 2.8675 3.1249 3.1249 3.1793 3.1793 3.6720 3.6720 3.7112 3.7112 3.8252 3.8252 3.9049 3.9049 3.9680 3.9680 4.6463 4.6463 5.1028 5.1028 5.2131 5.2131 5.6369 5.6369 5.7337 5.7337 5.8508 5.8508 8.7583 8.7583 13.8700 13.8700 17.0383 17.0383 17.7814 17.7814 k = 0.1379 0.1379-0.0000 ( 2383 PWs) bands (ev): -16.1290 -16.1290 -15.3469 -15.3469 -15.3220 -15.3220 0.8909 0.8909 1.0639 1.0639 1.2516 1.2516 2.4481 2.4481 2.6999 2.6999 2.8852 2.8852 3.1496 3.1496 3.2013 3.2013 3.6692 3.6692 3.7033 3.7033 3.8169 3.8169 3.8955 3.8955 3.9557 3.9557 4.5825 4.5825 5.0889 5.0889 5.1921 5.1921 5.6255 5.6255 5.7164 5.7164 5.8332 5.8332 8.6681 8.6681 13.8320 13.8320 17.1467 17.1467 17.8483 17.8483 k = 0.1293 0.1293-0.0000 ( 2391 PWs) bands (ev): -16.1384 -16.1384 -15.3429 -15.3429 -15.3207 -15.3207 0.9238 0.9238 1.0797 1.0797 1.2452 1.2452 2.5042 2.5042 2.7260 2.7260 2.9032 2.9032 3.1729 3.1729 3.2268 3.2268 3.6672 3.6672 3.6962 3.6962 3.8082 3.8082 3.8863 3.8863 3.9433 3.9433 4.5195 4.5195 5.0751 5.0751 5.1710 5.1710 5.6145 5.6145 5.6991 5.6991 5.8160 5.8160 8.5811 8.5811 13.7944 13.7944 17.2555 17.2555 17.9159 17.9159 k = 0.1207 0.1207-0.0000 ( 2391 PWs) bands (ev): -16.1473 -16.1473 -15.3390 -15.3390 -15.3194 -15.3194 0.9555 0.9555 1.0946 1.0946 1.2392 1.2392 2.5575 2.5575 2.7511 2.7511 2.9220 2.9220 3.1953 3.1953 3.2551 3.2551 3.6659 3.6659 3.6901 3.6901 3.7993 3.7993 3.8775 3.8775 3.9309 3.9309 4.4574 4.4574 5.0618 5.0618 5.1500 5.1500 5.6039 5.6039 5.6818 5.6818 5.7994 5.7994 8.4975 8.4975 13.7576 13.7576 17.3643 17.3643 17.9840 17.9840 k = 0.1121 0.1121-0.0000 ( 2395 PWs) bands (ev): -16.1557 -16.1557 -15.3354 -15.3354 -15.3183 -15.3183 0.9857 0.9857 1.1086 1.1086 1.2337 1.2337 2.6073 2.6073 2.7747 2.7747 2.9416 2.9416 3.2179 3.2179 3.2851 3.2851 3.6649 3.6649 3.6851 3.6851 3.7900 3.7900 3.8691 3.8691 3.9184 3.9184 4.3962 4.3962 5.0488 5.0488 5.1292 5.1292 5.5938 5.5938 5.6646 5.6646 5.7835 5.7835 8.4177 8.4177 13.7218 13.7218 17.4726 17.4726 18.0522 18.0522 k = 0.1034 0.1034-0.0000 ( 2407 PWs) bands (ev): -16.1636 -16.1636 -15.3321 -15.3321 -15.3173 -15.3173 1.0144 1.0144 1.1217 1.1217 1.2287 1.2287 2.6533 2.6533 2.7965 2.7965 2.9624 2.9624 3.2411 3.2411 3.3156 3.3156 3.6642 3.6642 3.6815 3.6815 3.7804 3.7804 3.8612 3.8612 3.9060 3.9060 4.3361 4.3361 5.0363 5.0363 5.1085 5.1085 5.5842 5.5842 5.6475 5.6475 5.7685 5.7685 8.3419 8.3419 13.6874 13.6874 17.5797 17.5797 18.1201 18.1201 k = 0.0948 0.0948-0.0000 ( 2395 PWs) bands (ev): -16.1708 -16.1708 -15.3289 -15.3289 -15.3163 -15.3163 1.0415 1.0415 1.1339 1.1339 1.2241 1.2241 2.6956 2.6956 2.8165 2.8165 2.9845 2.9845 3.2656 3.2656 3.3464 3.3464 3.6638 3.6638 3.6793 3.6793 3.7707 3.7707 3.8538 3.8538 3.8938 3.8938 4.2772 4.2772 5.0246 5.0246 5.0885 5.0885 5.5754 5.5754 5.6310 5.6310 5.7548 5.7548 8.2706 8.2706 13.6546 13.6546 17.6849 17.6849 18.1876 18.1876 k = 0.0862 0.0862-0.0000 ( 2391 PWs) bands (ev): -16.1775 -16.1775 -15.3260 -15.3260 -15.3155 -15.3155 1.0667 1.0667 1.1452 1.1452 1.2200 1.2200 2.7335 2.7335 2.8342 2.8342 3.0077 3.0077 3.2914 3.2914 3.3767 3.3767 3.6635 3.6635 3.6784 3.6784 3.7608 3.7608 3.8468 3.8468 3.8820 3.8820 4.2196 4.2196 5.0134 5.0134 5.0690 5.0690 5.5672 5.5672 5.6149 5.6149 5.7421 5.7421 8.2040 8.2040 13.6238 13.6238 17.7870 17.7870 18.2543 18.2543 k = 0.0776 0.0776-0.0000 ( 2391 PWs) bands (ev): -16.1836 -16.1836 -15.3233 -15.3233 -15.3147 -15.3147 1.0899 1.0899 1.1554 1.1554 1.2164 1.2164 2.7673 2.7673 2.8496 2.8496 3.0313 3.0313 3.3187 3.3187 3.4060 3.4060 3.6636 3.6636 3.6784 3.6784 3.7510 3.7510 3.8400 3.8400 3.8707 3.8707 4.1635 4.1635 5.0029 5.0029 5.0502 5.0502 5.5595 5.5595 5.5996 5.5996 5.7305 5.7305 8.1424 8.1424 13.5952 13.5952 17.8849 17.8849 18.3203 18.3203 k = 0.0690 0.0690-0.0000 ( 2391 PWs) bands (ev): -16.1890 -16.1890 -15.3209 -15.3209 -15.3140 -15.3140 1.1110 1.1110 1.1646 1.1646 1.2133 1.2133 2.7971 2.7971 2.8628 2.8628 3.0549 3.0549 3.3474 3.3474 3.4338 3.4338 3.6643 3.6643 3.6792 3.6792 3.7414 3.7414 3.8332 3.8332 3.8603 3.8603 4.1091 4.1091 4.9932 4.9932 5.0324 5.0324 5.5524 5.5524 5.5852 5.5852 5.7201 5.7201 8.0862 8.0862 13.5690 13.5690 17.9767 17.9767 18.3854 18.3854 k = 0.0603 0.0603-0.0000 ( 2391 PWs) bands (ev): -16.1939 -16.1939 -15.3187 -15.3187 -15.3135 -15.3135 1.1297 1.1297 1.1729 1.1729 1.2106 1.2106 2.8230 2.8230 2.8739 2.8739 3.0777 3.0777 3.3776 3.3776 3.4598 3.4598 3.6655 3.6655 3.6802 3.6802 3.7322 3.7322 3.8258 3.8258 3.8515 3.8515 4.0566 4.0566 4.9845 4.9845 5.0158 5.0158 5.5462 5.5462 5.5719 5.5719 5.7109 5.7109 8.0358 8.0358 13.5454 13.5454 18.0605 18.0605 18.4498 18.4498 k = 0.0517 0.0517-0.0000 ( 2387 PWs) bands (ev): -16.1981 -16.1981 -15.3168 -15.3168 -15.3130 -15.3130 1.1458 1.1458 1.1802 1.1802 1.2086 1.2086 2.8453 2.8453 2.8831 2.8831 3.0988 3.0988 3.4090 3.4090 3.4836 3.4836 3.6672 3.6672 3.6811 3.6811 3.7238 3.7238 3.8176 3.8176 3.8446 3.8446 4.0065 4.0065 4.9768 4.9768 5.0006 5.0006 5.5407 5.5407 5.5601 5.5601 5.7029 5.7029 7.9913 7.9913 13.5246 13.5246 18.1344 18.1344 18.5131 18.5131 k = 0.0431 0.0431-0.0000 ( 2379 PWs) bands (ev): -16.2017 -16.2017 -15.3152 -15.3152 -15.3125 -15.3125 1.1589 1.1589 1.1868 1.1868 1.2072 1.2072 2.8641 2.8641 2.8906 2.8906 3.1178 3.1178 3.4411 3.4411 3.5051 3.5051 3.6690 3.6690 3.6815 3.6815 3.7166 3.7166 3.8085 3.8085 3.8397 3.8397 3.9595 3.9595 4.9702 4.9702 4.9873 4.9873 5.5360 5.5360 5.5497 5.5497 5.6962 5.6962 7.9531 7.9531 13.5067 13.5067 18.1968 18.1968 18.5746 18.5746 k = 0.0345 0.0345-0.0000 ( 2377 PWs) bands (ev): -16.2046 -16.2046 -15.3139 -15.3139 -15.3122 -15.3122 1.1689 1.1689 1.1929 1.1929 1.2063 1.2063 2.8793 2.8793 2.8965 2.8965 3.1338 3.1338 3.4734 3.4734 3.5238 3.5238 3.6708 3.6708 3.6810 3.6810 3.7109 3.7109 3.7984 3.7984 3.8364 3.8364 3.9167 3.9167 4.9646 4.9646 4.9759 4.9759 5.5321 5.5321 5.5410 5.5410 5.6907 5.6907 7.9215 7.9215 13.4920 13.4920 18.2468 18.2468 18.6325 18.6325 k = 0.0259 0.0259-0.0000 ( 2371 PWs) bands (ev): -16.2069 -16.2069 -15.3129 -15.3129 -15.3119 -15.3119 1.1757 1.1757 1.1983 1.1983 1.2061 1.2061 2.8912 2.8912 2.9009 2.9009 3.1467 3.1467 3.5047 3.5047 3.5394 3.5394 3.6722 3.6722 3.6792 3.6792 3.7071 3.7071 3.7873 3.7873 3.8343 3.8343 3.8801 3.8801 4.9603 4.9603 4.9667 4.9667 5.5291 5.5291 5.5341 5.5341 5.6865 5.6865 7.8967 7.8967 13.4804 13.4804 18.2844 18.2844 18.6838 18.6838 k = 0.0172 0.0172-0.0000 ( 2373 PWs) bands (ev): -16.2086 -16.2086 -15.3121 -15.3121 -15.3117 -15.3117 1.1797 1.1797 1.2027 1.2027 1.2062 1.2062 2.8996 2.8996 2.9040 2.9040 3.1560 3.1560 3.5327 3.5327 3.5514 3.5514 3.6731 3.6731 3.6767 3.6767 3.7049 3.7049 3.7748 3.7748 3.8331 3.8331 3.8530 3.8530 4.9571 4.9571 4.9600 4.9600 5.5268 5.5268 5.5291 5.5291 5.6834 5.6834 7.8788 7.8788 13.4720 13.4720 18.3104 18.3104 18.7246 18.7246 k = 0.0086 0.0086-0.0000 ( 2373 PWs) bands (ev): -16.2096 -16.2096 -15.3117 -15.3117 -15.3116 -15.3116 1.1818 1.1818 1.2056 1.2056 1.2064 1.2064 2.9047 2.9047 2.9058 2.9058 3.1617 3.1617 3.5536 3.5536 3.5590 3.5590 3.6734 3.6734 3.6744 3.6744 3.7037 3.7037 3.7629 3.7629 3.8325 3.8325 3.8372 3.8372 4.9551 4.9551 4.9559 4.9559 5.5255 5.5255 5.5261 5.5261 5.6815 5.6815 7.8680 7.8680 13.4670 13.4670 18.3255 18.3255 18.7510 18.7510 k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -16.2099 -16.2099 -15.3115 -15.3115 -15.3115 -15.3115 1.1824 1.1824 1.2066 1.2066 1.2066 1.2066 2.9064 2.9064 2.9064 2.9064 3.1636 3.1636 3.5617 3.5617 3.5617 3.5617 3.6735 3.6735 3.6735 3.6735 3.7033 3.7033 3.7577 3.7577 3.8323 3.8323 3.8323 3.8323 4.9545 4.9545 4.9545 4.9545 5.5251 5.5251 5.5251 5.5251 5.6809 5.6809 7.8644 7.8644 13.4653 13.4653 18.3305 18.3305 18.7602 18.7602 k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -16.2099 -16.2099 -15.3115 -15.3115 -15.3115 -15.3115 1.1824 1.1824 1.2066 1.2066 1.2066 1.2066 2.9064 2.9064 2.9064 2.9064 3.1636 3.1636 3.5617 3.5617 3.5617 3.5617 3.6735 3.6735 3.6735 3.6735 3.7033 3.7033 3.7577 3.7577 3.8323 3.8323 3.8323 3.8323 4.9545 4.9545 4.9545 4.9545 5.5251 5.5251 5.5251 5.5251 5.6809 5.6809 7.8644 7.8644 13.4653 13.4653 18.3305 18.3305 18.7602 18.7602 k = 0.0071 0.0071 0.0071 ( 2373 PWs) bands (ev): -16.2096 -16.2096 -15.3116 -15.3116 -15.3116 -15.3116 1.1818 1.1818 1.2057 1.2057 1.2063 1.2063 2.9047 2.9047 2.9058 2.9058 3.1616 3.1616 3.5548 3.5548 3.5574 3.5574 3.6739 3.6739 3.6740 3.6740 3.7037 3.7037 3.7631 3.7631 3.8326 3.8326 3.8373 3.8373 4.9551 4.9551 4.9559 4.9559 5.5255 5.5255 5.5261 5.5261 5.6815 5.6815 7.8682 7.8682 13.4670 13.4670 18.3254 18.3254 18.7517 18.7521 k = 0.0143 0.0143 0.0143 ( 2373 PWs) bands (ev): -16.2085 -16.2085 -15.3119 -15.3119 -15.3119 -15.3119 1.1798 1.1798 1.2032 1.2032 1.2054 1.2054 2.8995 2.8995 2.9038 2.9038 3.1557 3.1557 3.5369 3.5369 3.5458 3.5458 3.6750 3.6750 3.6755 3.6755 3.7046 3.7046 3.7744 3.7744 3.8360 3.8360 3.8515 3.8515 4.9571 4.9571 4.9602 4.9602 5.5267 5.5267 5.5294 5.5294 5.6834 5.6834 7.8793 7.8793 13.4722 13.4722 18.3101 18.3101 18.7269 18.7269 k = 0.0214 0.0214 0.0214 ( 2370 PWs) bands (ev): -16.2068 -16.2068 -15.3124 -15.3124 -15.3124 -15.3124 1.1763 1.1763 1.1994 1.1994 1.2039 1.2039 2.8910 2.8910 2.9005 2.9005 3.1459 3.1459 3.5127 3.5127 3.5290 3.5290 3.6767 3.6767 3.6773 3.6773 3.7058 3.7058 3.7803 3.7803 3.8500 3.8500 3.8734 3.8734 4.9602 4.9602 4.9673 4.9673 5.5288 5.5288 5.5349 5.5349 5.6866 5.6866 7.8977 7.8977 13.4808 13.4808 18.2846 18.2846 18.6873 18.6873 k = 0.0286 0.0286 0.0286 ( 2376 PWs) bands (ev): -16.2045 -16.2045 -15.3131 -15.3131 -15.3131 -15.3131 1.1707 1.1707 1.1947 1.1947 1.2018 1.2018 2.8791 2.8791 2.8955 2.8955 3.1321 3.1321 3.4854 3.4854 3.5090 3.5090 3.6789 3.6789 3.6791 3.6791 3.7073 3.7073 3.7755 3.7755 3.8769 3.8769 3.9010 3.9010 4.9645 4.9645 4.9769 4.9769 5.5315 5.5315 5.5424 5.5424 5.6910 5.6910 7.9232 7.9232 13.4928 13.4928 18.2491 18.2491 18.6351 18.6351 k = 0.0357 0.0357 0.0357 ( 2388 PWs) bands (ev): -16.2014 -16.2014 -15.3140 -15.3140 -15.3139 -15.3139 1.1626 1.1626 1.1897 1.1897 1.1991 1.1991 2.8638 2.8638 2.8887 2.8887 3.1144 3.1144 3.4572 3.4572 3.4875 3.4875 3.6810 3.6810 3.6817 3.6817 3.7092 3.7092 3.7636 3.7636 3.9115 3.9115 3.9327 3.9327 4.9698 4.9698 4.9889 4.9889 5.5348 5.5348 5.5518 5.5518 5.6965 5.6965 7.9557 7.9557 13.5080 13.5080 18.2040 18.2040 18.5728 18.5728 k = 0.0429 0.0429 0.0429 ( 2382 PWs) bands (ev): -16.1977 -16.1977 -15.3150 -15.3150 -15.3150 -15.3150 1.1519 1.1519 1.1846 1.1846 1.1957 1.1957 2.8457 2.8457 2.8800 2.8800 3.0930 3.0930 3.4291 3.4291 3.4656 3.4656 3.6831 3.6831 3.6850 3.6850 3.7116 3.7116 3.7482 3.7482 3.9501 3.9501 3.9678 3.9678 4.9761 4.9761 5.0032 5.0032 5.5389 5.5389 5.5635 5.5635 5.7033 5.7033 7.9950 7.9950 13.5264 13.5264 18.1503 18.1503 18.5025 18.5025 k = 0.0500 0.0500 0.0500 ( 2382 PWs) bands (ev): -16.1934 -16.1934 -15.3163 -15.3163 -15.3162 -15.3162 1.1384 1.1384 1.1794 1.1794 1.1918 1.1918 2.8244 2.8244 2.8689 2.8689 3.0678 3.0678 3.4019 3.4019 3.4440 3.4440 3.6854 3.6854 3.6887 3.6887 3.7141 3.7141 3.7311 3.7311 3.9910 3.9910 4.0052 4.0052 4.9833 4.9833 5.0194 5.0194 5.5434 5.5434 5.5770 5.5770 5.7112 5.7112 8.0406 8.0406 13.5479 13.5479 18.0890 18.0890 18.4262 18.4262 k = 0.0571 0.0571 0.0571 ( 2397 PWs) bands (ev): -16.1884 -16.1884 -15.3177 -15.3177 -15.3176 -15.3176 1.1226 1.1226 1.1739 1.1739 1.1872 1.1872 2.8003 2.8003 2.8549 2.8549 3.0392 3.0392 3.3755 3.3755 3.4229 3.4229 3.6880 3.6880 3.6920 3.6920 3.7106 3.7106 3.7204 3.7204 4.0336 4.0336 4.0445 4.0445 4.9909 4.9909 5.0371 5.0371 5.5481 5.5481 5.5923 5.5923 5.7201 5.7201 8.0925 8.0925 13.5723 13.5723 18.0215 18.0215 18.3454 18.3454 k = 0.0643 0.0643 0.0643 ( 2397 PWs) bands (ev): -16.1827 -16.1827 -15.3193 -15.3193 -15.3191 -15.3191 1.1046 1.1046 1.1680 1.1680 1.1821 1.1821 2.7735 2.7735 2.8380 2.8380 3.0075 3.0075 3.3506 3.3506 3.4029 3.4029 3.6871 3.6871 3.6910 3.6910 3.7029 3.7029 3.7233 3.7233 4.0775 4.0775 4.0855 4.0855 4.9993 4.9993 5.0563 5.0563 5.5534 5.5534 5.6093 5.6093 5.7301 5.7301 8.1501 8.1501 13.5995 13.5995 17.9490 17.9490 18.2615 18.2615 k = 0.0714 0.0714 0.0714 ( 2397 PWs) bands (ev): -16.1764 -16.1764 -15.3211 -15.3211 -15.3208 -15.3208 1.0845 1.0845 1.1617 1.1617 1.1763 1.1763 2.7444 2.7444 2.8176 2.8176 2.9729 2.9729 3.3272 3.3272 3.3839 3.3839 3.6710 3.6710 3.6945 3.6945 3.7067 3.7067 3.7279 3.7279 4.1224 4.1224 4.1279 4.1279 5.0081 5.0081 5.0766 5.0766 5.5590 5.5590 5.6279 5.6279 5.7411 5.7411 8.2132 8.2132 13.6292 13.6292 17.8728 17.8728 18.1755 18.1755 k = 0.0786 0.0786 0.0786 ( 2397 PWs) bands (ev): -16.1695 -16.1695 -15.3230 -15.3230 -15.3227 -15.3227 1.0626 1.0626 1.1549 1.1549 1.1698 1.1698 2.7129 2.7129 2.7935 2.7935 2.9356 2.9356 3.3055 3.3055 3.3663 3.3663 3.6544 3.6544 3.6984 3.6984 3.7127 3.7127 3.7334 3.7334 4.1682 4.1682 4.1715 4.1715 5.0173 5.0173 5.0976 5.0976 5.5648 5.5648 5.6479 5.6479 5.7529 5.7529 8.2815 8.2815 13.6613 13.6613 17.7938 17.7938 18.0883 18.0883 k = 0.0857 0.0857 0.0857 ( 2397 PWs) bands (ev): -16.1620 -16.1620 -15.3251 -15.3251 -15.3248 -15.3248 1.0390 1.0390 1.1475 1.1475 1.1628 1.1628 2.6795 2.6795 2.7656 2.7656 2.8957 2.8957 3.2857 3.2857 3.3501 3.3501 3.6393 3.6393 3.7028 3.7028 3.7195 3.7195 3.7395 3.7395 4.2148 4.2148 4.2163 4.2163 5.0268 5.0268 5.1192 5.1192 5.5708 5.5708 5.6691 5.6691 5.7655 5.7655 8.3545 8.3545 13.6955 13.6955 17.7129 17.7129 18.0004 18.0004 k = 0.0929 0.0929 0.0929 ( 2394 PWs) bands (ev): -16.1540 -16.1540 -15.3274 -15.3274 -15.3270 -15.3270 1.0137 1.0137 1.1395 1.1395 1.1551 1.1551 2.6442 2.6442 2.7340 2.7340 2.8531 2.8531 3.2681 3.2681 3.3354 3.3354 3.6263 3.6263 3.7078 3.7078 3.7270 3.7270 3.7462 3.7462 4.2620 4.2620 4.2621 4.2621 5.0364 5.0364 5.1410 5.1410 5.5770 5.5770 5.6914 5.6914 5.7789 5.7789 8.4320 8.4320 13.7316 13.7316 17.6310 17.6310 17.9125 17.9125 k = 0.1000 0.1000 0.1000 ( 2400 PWs) bands (ev): -16.1453 -16.1453 -15.3298 -15.3298 -15.3294 -15.3294 0.9869 0.9869 1.1308 1.1308 1.1467 1.1467 2.6072 2.6072 2.6987 2.6987 2.8080 2.8080 3.2529 3.2529 3.3222 3.3222 3.6155 3.6155 3.7132 3.7132 3.7350 3.7350 3.7536 3.7536 4.3086 4.3086 4.3101 4.3101 5.0461 5.0461 5.1629 5.1629 5.5833 5.5833 5.7144 5.7144 5.7928 5.7928 8.5136 8.5136 13.7692 13.7692 17.5486 17.5486 17.8251 17.8251 k = 0.1071 0.1071 0.1071 ( 2385 PWs) bands (ev): -16.1360 -16.1360 -15.3324 -15.3324 -15.3319 -15.3319 0.9587 0.9587 1.1216 1.1216 1.1378 1.1378 2.5689 2.5689 2.6602 2.6602 2.7605 2.7605 3.2403 3.2403 3.3107 3.3107 3.6072 3.6072 3.7192 3.7192 3.7437 3.7437 3.7617 3.7617 4.3560 4.3560 4.3587 4.3587 5.0560 5.0560 5.1847 5.1847 5.5897 5.5897 5.7383 5.7383 5.8074 5.8074 8.5990 8.5990 13.8082 13.8082 17.4663 17.4663 17.7384 17.7384 k = 0.1143 0.1143 0.1143 ( 2385 PWs) bands (ev): -16.1262 -16.1262 -15.3352 -15.3352 -15.3346 -15.3346 0.9292 0.9292 1.1118 1.1118 1.1281 1.1281 2.5293 2.5293 2.6186 2.6186 2.7106 2.7106 3.2301 3.2301 3.3008 3.3008 3.6011 3.6011 3.7257 3.7257 3.7529 3.7529 3.7704 3.7704 4.4043 4.4043 4.4079 4.4079 5.0657 5.0657 5.2060 5.2060 5.5962 5.5962 5.7626 5.7626 5.8223 5.8223 8.6878 8.6878 13.8482 13.8482 17.3845 17.3845 17.6528 17.6528 k = 0.1214 0.1214 0.1214 ( 2376 PWs) bands (ev): -16.1159 -16.1159 -15.3380 -15.3380 -15.3374 -15.3374 0.8986 0.8986 1.1014 1.1014 1.1179 1.1179 2.4887 2.4887 2.5743 2.5743 2.6590 2.6590 3.2225 3.2225 3.2927 3.2927 3.5974 3.5974 3.7326 3.7326 3.7626 3.7626 3.7796 3.7796 4.4532 4.4532 4.4577 4.4577 5.0755 5.0755 5.2269 5.2269 5.6026 5.6026 5.7873 5.7873 5.8376 5.8376 8.7798 8.7798 13.8889 13.8889 17.3036 17.3036 17.5685 17.5685 k = 0.1286 0.1286 0.1286 ( 2376 PWs) bands (ev): -16.1050 -16.1050 -15.3410 -15.3410 -15.3403 -15.3403 0.8668 0.8668 1.0904 1.0904 1.1071 1.1071 2.4471 2.4471 2.5272 2.5272 2.6062 2.6062 3.2171 3.2171 3.2861 3.2861 3.5959 3.5959 3.7401 3.7401 3.7728 3.7728 3.7895 3.7895 4.5028 4.5028 4.5079 4.5079 5.0852 5.0852 5.2470 5.2470 5.6091 5.6091 5.8119 5.8119 5.8531 5.8531 8.8746 8.8746 13.9299 13.9299 17.2239 17.2239 17.4859 17.4859 k = 0.1357 0.1357 0.1357 ( 2370 PWs) bands (ev): -16.0937 -16.0937 -15.3442 -15.3442 -15.3434 -15.3434 0.8340 0.8340 1.0788 1.0788 1.0956 1.0956 2.4048 2.4048 2.4775 2.4775 2.5528 2.5528 3.2140 3.2140 3.2812 3.2812 3.5964 3.5964 3.7480 3.7480 3.7835 3.7835 3.7999 3.7999 4.5531 4.5531 4.5586 4.5586 5.0947 5.0947 5.2665 5.2665 5.6156 5.6156 5.8365 5.8365 5.8688 5.8688 8.9720 8.9720 13.9709 13.9709 17.1456 17.1456 17.4051 17.4051 k = 0.1429 0.1429 0.1429 ( 2370 PWs) bands (ev): -16.0819 -16.0819 -15.3474 -15.3474 -15.3466 -15.3466 0.8002 0.8002 1.0666 1.0666 1.0836 1.0836 2.3619 2.3619 2.4250 2.4250 2.4996 2.4996 3.2130 3.2130 3.2781 3.2781 3.5988 3.5988 3.7563 3.7563 3.7946 3.7946 3.8107 3.8107 4.6039 4.6039 4.6098 4.6098 5.1042 5.1042 5.2849 5.2849 5.6219 5.6219 5.8608 5.8608 5.8844 5.8844 9.0716 9.0716 14.0114 14.0114 17.0691 17.0691 17.3263 17.3263 k = 0.1500 0.1500 0.1500 ( 2364 PWs) bands (ev): -16.0696 -16.0696 -15.3508 -15.3508 -15.3499 -15.3499 0.7655 0.7655 1.0539 1.0539 1.0710 1.0710 2.3185 2.3185 2.3699 2.3699 2.4471 2.4471 3.2140 3.2140 3.2767 3.2767 3.6030 3.6030 3.7651 3.7651 3.8061 3.8061 3.8221 3.8221 4.6553 4.6553 4.6615 4.6615 5.1136 5.1136 5.3025 5.3025 5.6282 5.6282 5.8847 5.8847 5.9000 5.9000 9.1733 9.1733 14.0511 14.0511 16.9946 16.9946 17.2496 17.2496 k = 0.1571 0.1571 0.1571 ( 2364 PWs) bands (ev): -16.0569 -16.0569 -15.3543 -15.3543 -15.3533 -15.3533 0.7301 0.7301 1.0407 1.0407 1.0579 1.0579 2.2748 2.2748 2.3124 2.3124 2.3956 2.3956 3.2168 3.2168 3.2770 3.2770 3.6086 3.6086 3.7743 3.7743 3.8181 3.8181 3.8340 3.8340 4.7072 4.7072 4.7136 4.7136 5.1227 5.1227 5.3190 5.3190 5.6344 5.6344 5.9080 5.9080 5.9152 5.9152 9.2766 9.2766 14.0896 14.0896 16.9221 16.9221 17.1752 17.1752 k = 0.1643 0.1643 0.1643 ( 2364 PWs) bands (ev): -16.0438 -16.0438 -15.3579 -15.3579 -15.3568 -15.3568 0.6938 0.6938 1.0270 1.0270 1.0443 1.0443 2.2309 2.2309 2.2532 2.2532 2.3451 2.3451 3.2214 3.2214 3.2790 3.2790 3.6158 3.6158 3.7838 3.7838 3.8304 3.8304 3.8462 3.8462 4.7594 4.7594 4.7660 4.7660 5.1317 5.1317 5.3344 5.3344 5.6404 5.6404 5.9302 5.9302 5.9306 5.9306 9.3813 9.3813 14.1265 14.1265 16.8519 16.8519 17.1032 17.1032 k = 0.1714 0.1714 0.1714 ( 2364 PWs) bands (ev): -16.0303 -16.0303 -15.3616 -15.3616 -15.3604 -15.3604 0.6569 0.6569 1.0128 1.0128 1.0301 1.0301 2.1869 2.1869 2.1927 2.1927 2.2955 2.2955 3.2278 3.2278 3.2827 3.2827 3.6242 3.6242 3.7936 3.7936 3.8431 3.8431 3.8589 3.8589 4.8121 4.8121 4.8187 4.8187 5.1406 5.1406 5.3487 5.3487 5.6463 5.6463 5.9446 5.9446 5.9522 5.9522 9.4872 9.4872 14.1613 14.1613 16.7842 16.7842 17.0338 17.0338 k = 0.1786 0.1786 0.1786 ( 2364 PWs) bands (ev): -16.0165 -16.0165 -15.3654 -15.3654 -15.3641 -15.3641 0.6192 0.6192 0.9982 0.9982 1.0155 1.0155 2.1316 2.1316 2.1430 2.1430 2.2467 2.2467 3.2359 3.2359 3.2881 3.2881 3.6339 3.6339 3.8038 3.8038 3.8561 3.8561 3.8720 3.8720 4.8651 4.8651 4.8718 4.8718 5.1493 5.1493 5.3619 5.3619 5.6520 5.6520 5.9584 5.9584 5.9729 5.9729 9.5939 9.5939 14.1937 14.1937 16.7191 16.7191 16.9669 16.9669 k = 0.1857 0.1857 0.1857 ( 2355 PWs) bands (ev): -16.0023 -16.0023 -15.3692 -15.3692 -15.3679 -15.3679 0.5809 0.5809 0.9832 0.9832 1.0006 1.0006 2.0705 2.0705 2.0991 2.0991 2.1986 2.1986 3.2455 3.2455 3.2953 3.2953 3.6447 3.6447 3.8144 3.8144 3.8696 3.8696 3.8854 3.8854 4.9185 4.9185 4.9251 4.9251 5.1579 5.1579 5.3740 5.3740 5.6576 5.6576 5.9716 5.9716 5.9925 5.9925 9.7011 9.7011 14.2234 14.2234 16.6567 16.6567 16.9028 16.9028 k = 0.1929 0.1929 0.1929 ( 2355 PWs) bands (ev): -15.9878 -15.9878 -15.3732 -15.3732 -15.3717 -15.3717 0.5420 0.5420 0.9678 0.9678 0.9852 0.9852 2.0096 2.0096 2.0554 2.0554 2.1511 2.1511 3.2567 3.2567 3.3040 3.3040 3.6564 3.6564 3.8251 3.8251 3.8832 3.8832 3.8992 3.8992 4.9719 4.9719 4.9787 4.9787 5.1663 5.1663 5.3849 5.3849 5.6630 5.6630 5.9839 5.9839 6.0108 6.0108 9.8086 9.8086 14.2499 14.2499 16.5970 16.5970 16.8414 16.8414 k = 0.2000 0.2000 0.2000 ( 2349 PWs) bands (ev): -15.9730 -15.9730 -15.3772 -15.3772 -15.3756 -15.3756 0.5025 0.5025 0.9521 0.9521 0.9695 0.9695 1.9495 1.9495 2.0121 2.0121 2.1042 2.1042 3.2695 3.2695 3.3144 3.3144 3.6690 3.6690 3.8362 3.8362 3.8971 3.8971 3.9132 3.9132 5.0253 5.0253 5.0324 5.0324 5.1748 5.1748 5.3947 5.3947 5.6682 5.6682 5.9953 5.9953 6.0278 6.0278 9.9161 9.9161 14.2730 14.2730 16.5403 16.5403 16.7829 16.7829 k = 0.2071 0.2071 0.2071 ( 2355 PWs) bands (ev): -15.9580 -15.9580 -15.3812 -15.3812 -15.3796 -15.3796 0.4624 0.4624 0.9362 0.9362 0.9534 0.9534 1.8902 1.8902 1.9690 1.9690 2.0580 2.0580 3.2836 3.2836 3.3263 3.3263 3.6822 3.6822 3.8474 3.8474 3.9111 3.9111 3.9276 3.9276 5.0782 5.0782 5.0862 5.0862 5.1837 5.1837 5.4033 5.4033 5.6732 5.6732 6.0055 6.0055 6.0433 6.0433 10.0232 10.0232 14.2926 14.2926 16.4865 16.4865 16.7272 16.7272 k = 0.2143 0.2143 0.2143 ( 2370 PWs) bands (ev): -15.9428 -15.9428 -15.3853 -15.3853 -15.3836 -15.3836 0.4216 0.4216 0.9198 0.9198 0.9370 0.9370 1.8323 1.8323 1.9263 1.9263 2.0124 2.0124 3.2992 3.2992 3.3398 3.3398 3.6962 3.6962 3.8586 3.8586 3.9252 3.9252 3.9421 3.9421 5.1292 5.1292 5.1401 5.1401 5.1942 5.1942 5.4107 5.4107 5.6779 5.6779 6.0145 6.0145 6.0572 6.0572 10.1294 10.1294 14.3084 14.3084 16.4358 16.4358 16.6746 16.6746 k = 0.2214 0.2214 0.2214 ( 2370 PWs) bands (ev): -15.9273 -15.9273 -15.3895 -15.3895 -15.3877 -15.3877 0.3804 0.3804 0.9034 0.9034 0.9205 0.9205 1.7759 1.7759 1.8843 1.8843 1.9675 1.9675 3.3162 3.3162 3.3548 3.3548 3.7109 3.7109 3.8702 3.8702 3.9397 3.9397 3.9569 3.9569 5.1709 5.1709 5.1940 5.1940 5.2140 5.2140 5.4170 5.4170 5.6825 5.6825 6.0224 6.0224 6.0696 6.0696 10.2346 10.2346 14.3206 14.3206 16.3882 16.3882 16.6249 16.6249 k = 0.2286 0.2286 0.2286 ( 2371 PWs) bands (ev): -15.9117 -15.9117 -15.3936 -15.3936 -15.3918 -15.3918 0.3386 0.3386 0.8869 0.8869 0.9038 0.9038 1.7212 1.7212 1.8427 1.8427 1.9234 1.9234 3.3345 3.3345 3.3712 3.3712 3.7260 3.7260 3.8819 3.8819 3.9543 3.9543 3.9718 3.9718 5.1910 5.1910 5.2479 5.2479 5.2550 5.2550 5.4223 5.4223 5.6870 5.6870 6.0289 6.0289 6.0805 6.0805 10.3382 10.3382 14.3293 14.3293 16.3437 16.3437 16.5782 16.5782 k = 0.2357 0.2357 0.2357 ( 2371 PWs) bands (ev): -15.8960 -15.8960 -15.3978 -15.3978 -15.3959 -15.3959 0.2964 0.2964 0.8702 0.8702 0.8869 0.8869 1.6684 1.6684 1.8018 1.8018 1.8800 1.8800 3.3541 3.3541 3.3891 3.3891 3.7417 3.7417 3.8937 3.8937 3.9690 3.9690 3.9869 3.9869 5.2009 5.2009 5.3015 5.3015 5.3060 5.3060 5.4265 5.4265 5.6913 5.6913 6.0342 6.0342 6.0896 6.0896 10.4398 10.4398 14.3347 14.3347 16.3023 16.3023 16.5346 16.5346 k = 0.2429 0.2429 0.2429 ( 2383 PWs) bands (ev): -15.8801 -15.8801 -15.4020 -15.4020 -15.4000 -15.4000 0.2536 0.2536 0.8533 0.8533 0.8699 0.8699 1.6176 1.6176 1.7615 1.7615 1.8374 1.8374 3.3750 3.3750 3.4083 3.4083 3.7577 3.7577 3.9056 3.9056 3.9838 3.9838 4.0021 4.0021 5.2081 5.2081 5.3547 5.3547 5.3591 5.3591 5.4296 5.4296 5.6956 5.6956 6.0379 6.0379 6.0970 6.0970 10.5389 10.5389 14.3374 14.3374 16.2640 16.2640 16.4941 16.4941 k = 0.2500 0.2500 0.2500 ( 2383 PWs) bands (ev): -15.8642 -15.8642 -15.4063 -15.4063 -15.4041 -15.4041 0.2104 0.2104 0.8366 0.8366 0.8528 0.8528 1.5690 1.5690 1.7220 1.7220 1.7957 1.7957 3.3971 3.3971 3.4289 3.4289 3.7741 3.7741 3.9176 3.9176 3.9987 3.9987 4.0174 4.0174 5.2143 5.2143 5.4059 5.4059 5.4128 5.4128 5.4333 5.4333 5.6998 5.6998 6.0403 6.0403 6.1028 6.1028 10.6350 10.6350 14.3379 14.3379 16.2289 16.2289 16.4566 16.4566 k = 0.2571 0.2571 0.2571 ( 2383 PWs) bands (ev): -15.8482 -15.8482 -15.4105 -15.4105 -15.4082 -15.4082 0.1668 0.1668 0.8198 0.8198 0.8358 0.8358 1.5227 1.5227 1.6833 1.6833 1.7548 1.7548 3.4204 3.4204 3.4508 3.4508 3.7908 3.7908 3.9296 3.9296 4.0136 4.0136 4.0328 4.0328 5.2197 5.2197 5.4290 5.4290 5.4635 5.4635 5.4666 5.4666 5.7043 5.7043 6.0412 6.0412 6.1069 6.1069 10.7276 10.7276 14.3371 14.3371 16.1968 16.1968 16.4222 16.4222 k = 0.2643 0.2643 0.2643 ( 2377 PWs) bands (ev): -15.8322 -15.8322 -15.4146 -15.4146 -15.4123 -15.4123 0.1229 0.1229 0.8031 0.8031 0.8188 0.8188 1.4785 1.4785 1.6455 1.6455 1.7149 1.7149 3.4449 3.4449 3.4740 3.4740 3.8079 3.8079 3.9416 3.9416 4.0286 4.0286 4.0481 4.0481 5.2245 5.2245 5.4300 5.4300 5.5139 5.5139 5.5204 5.5204 5.7091 5.7091 6.0408 6.0408 6.1094 6.1094 10.8160 10.8160 14.3357 14.3357 16.1678 16.1678 16.3909 16.3909 k = 0.2714 0.2714 0.2714 ( 2374 PWs) bands (ev): -15.8163 -15.8163 -15.4188 -15.4188 -15.4164 -15.4164 0.0787 0.0787 0.7865 0.7865 0.8019 0.8019 1.4370 1.4370 1.6085 1.6085 1.6759 1.6759 3.4704 3.4704 3.4984 3.4984 3.8249 3.8249 3.9536 3.9536 4.0435 4.0435 4.0635 4.0635 5.2289 5.2289 5.4288 5.4288 5.5637 5.5637 5.5739 5.5739 5.7149 5.7149 6.0389 6.0389 6.1102 6.1102 10.8996 10.8996 14.3350 14.3350 16.1418 16.1418 16.3627 16.3627 k = 0.2786 0.2786 0.2786 ( 2359 PWs) bands (ev): -15.8004 -15.8004 -15.4229 -15.4229 -15.4204 -15.4204 0.0343 0.0343 0.7701 0.7701 0.7851 0.7851 1.3980 1.3980 1.5724 1.5724 1.6380 1.6380 3.4970 3.4970 3.5239 3.5239 3.8421 3.8421 3.9657 3.9657 4.0585 4.0585 4.0788 4.0788 5.2328 5.2328 5.4265 5.4265 5.6106 5.6106 5.6270 5.6270 5.7230 5.7230 6.0358 6.0358 6.1094 6.1094 10.9779 10.9779 14.3359 14.3359 16.1188 16.1188 16.3375 16.3375 k = 0.2857 0.2857 0.2857 ( 2359 PWs) bands (ev): -15.7845 -15.7845 -15.4270 -15.4270 -15.4245 -15.4245 -0.0102 -0.0102 0.7537 0.7537 0.7683 0.7683 1.3612 1.3612 1.5373 1.5373 1.6010 1.6010 3.5246 3.5246 3.5504 3.5504 3.8594 3.8594 3.9777 3.9777 4.0733 4.0733 4.0941 4.0941 5.2360 5.2360 5.4229 5.4229 5.6509 5.6509 5.6796 5.6796 5.7367 5.7367 6.0313 6.0313 6.1070 6.1070 11.0501 11.0501 14.3395 14.3395 16.0987 16.0987 16.3153 16.3153 k = 0.2929 0.2929 0.2929 ( 2365 PWs) bands (ev): -15.7688 -15.7688 -15.4311 -15.4311 -15.4285 -15.4285 -0.0547 -0.0547 0.7375 0.7375 0.7516 0.7516 1.3269 1.3269 1.5031 1.5031 1.5651 1.5651 3.5530 3.5530 3.5779 3.5779 3.8766 3.8766 3.9895 3.9895 4.0881 4.0881 4.1092 4.1092 5.2388 5.2388 5.4183 5.4183 5.6786 5.6786 5.7314 5.7314 5.7617 5.7617 6.0258 6.0258 6.1031 6.1031 11.1158 11.1158 14.3471 14.3471 16.0815 16.0815 16.2962 16.2962 k = 0.3000 0.3000 0.3000 ( 2371 PWs) bands (ev): -15.7533 -15.7533 -15.4351 -15.4351 -15.4324 -15.4324 -0.0991 -0.0991 0.7215 0.7215 0.7352 0.7352 1.2949 1.2949 1.4699 1.4699 1.5302 1.5302 3.5823 3.5823 3.6064 3.6064 3.8937 3.8937 4.0013 4.0013 4.1027 4.1027 4.1242 4.1242 5.2409 5.2409 5.4124 5.4124 5.6933 5.6933 5.7824 5.7824 5.7982 5.7982 6.0197 6.0197 6.0980 6.0980 11.1743 11.1743 14.3596 14.3596 16.0671 16.0671 16.2799 16.2799 k = 0.3071 0.3071 0.3071 ( 2371 PWs) bands (ev): -15.7379 -15.7379 -15.4391 -15.4391 -15.4363 -15.4363 -0.1433 -0.1433 0.7059 0.7059 0.7191 0.7191 1.2654 1.2654 1.4378 1.4378 1.4964 1.4964 3.6125 3.6125 3.6358 3.6358 3.9108 3.9108 4.0129 4.0129 4.1171 4.1171 4.1390 4.1390 5.2426 5.2426 5.4058 5.4058 5.7009 5.7009 5.8323 5.8323 5.8392 5.8392 6.0139 6.0139 6.0919 6.0919 11.2253 11.2253 14.3781 14.3781 16.0555 16.0555 16.2667 16.2667 k = 0.3143 0.3143 0.3143 ( 2371 PWs) bands (ev): -15.7228 -15.7228 -15.4429 -15.4429 -15.4401 -15.4401 -0.1872 -0.1872 0.6905 0.6905 0.7032 0.7032 1.2380 1.2380 1.4068 1.4068 1.4638 1.4638 3.6434 3.6434 3.6661 3.6661 3.9279 3.9279 4.0243 4.0243 4.1314 4.1314 4.1536 4.1536 5.2436 5.2436 5.3982 5.3982 5.7055 5.7055 5.8786 5.8786 5.8804 5.8804 6.0104 6.0104 6.0853 6.0853 11.2685 11.2685 14.4033 14.4033 16.0467 16.0467 16.2563 16.2563 k = 0.3214 0.3214 0.3214 ( 2371 PWs) bands (ev): -15.7079 -15.7079 -15.4468 -15.4468 -15.4438 -15.4438 -0.2306 -0.2306 0.6754 0.6754 0.6875 0.6875 1.2129 1.2129 1.3768 1.3768 1.4322 1.4322 3.6751 3.6751 3.6971 3.6971 3.9447 3.9447 4.0356 4.0356 4.1455 4.1455 4.1680 4.1680 5.2441 5.2441 5.3897 5.3897 5.7085 5.7085 5.9097 5.9097 5.9257 5.9257 6.0145 6.0145 6.0794 6.0794 11.3037 11.3037 14.4358 14.4358 16.0405 16.0405 16.2488 16.2488 k = 0.3286 0.3286 0.3286 ( 2365 PWs) bands (ev): -15.6933 -15.6933 -15.4505 -15.4505 -15.4474 -15.4474 -0.2735 -0.2735 0.6608 0.6608 0.6723 0.6723 1.1900 1.1900 1.3479 1.3479 1.4019 1.4019 3.7073 3.7073 3.7288 3.7288 3.9614 3.9614 4.0468 4.0468 4.1595 4.1595 4.1821 4.1821 5.2439 5.2439 5.3804 5.3804 5.7105 5.7105 5.9245 5.9245 5.9653 5.9653 6.0336 6.0336 6.0773 6.0773 11.3311 11.3311 14.4761 14.4761 16.0371 16.0371 16.2440 16.2440 k = 0.3357 0.3357 0.3357 ( 2365 PWs) bands (ev): -15.6790 -15.6790 -15.4541 -15.4541 -15.4510 -15.4510 -0.3156 -0.3156 0.6464 0.6464 0.6573 0.6573 1.1690 1.1690 1.3202 1.3202 1.3727 1.3727 3.7402 3.7402 3.7611 3.7611 3.9777 3.9777 4.0577 4.0577 4.1731 4.1731 4.1960 4.1960 5.2431 5.2431 5.3702 5.3702 5.7118 5.7118 5.9238 5.9238 5.9919 5.9919 6.0665 6.0665 6.0858 6.0858 11.3507 11.3507 14.5244 14.5244 16.0362 16.0362 16.2420 16.2420 k = 0.3429 0.3429 0.3429 ( 2371 PWs) bands (ev): -15.6650 -15.6650 -15.4576 -15.4576 -15.4545 -15.4545 -0.3569 -0.3569 0.6324 0.6324 0.6427 0.6427 1.1500 1.1500 1.2936 1.2936 1.3447 1.3447 3.7735 3.7735 3.7940 3.7940 3.9937 3.9937 4.0683 4.0683 4.1865 4.1865 4.2094 4.2094 5.2415 5.2415 5.3591 5.3591 5.7124 5.7124 5.9150 5.9150 5.9994 5.9994 6.1057 6.1057 6.1113 6.1113 11.3630 11.3630 14.5805 14.5805 16.0379 16.0379 16.2427 16.2427 k = 0.3500 0.3500 0.3500 ( 2368 PWs) bands (ev): -15.6514 -15.6514 -15.4610 -15.4610 -15.4578 -15.4578 -0.3972 -0.3972 0.6189 0.6189 0.6285 0.6285 1.1328 1.1328 1.2681 1.2681 1.3180 1.3180 3.8072 3.8072 3.8274 3.8274 4.0095 4.0095 4.0787 4.0787 4.1996 4.1996 4.2226 4.2226 5.2393 5.2393 5.3474 5.3474 5.7124 5.7124 5.9026 5.9026 5.9941 5.9941 6.1471 6.1471 6.1476 6.1476 11.3686 11.3686 14.6443 14.6443 16.0421 16.0421 16.2460 16.2460 k = 0.3571 0.3571 0.3571 ( 2374 PWs) bands (ev): -15.6382 -15.6382 -15.4644 -15.4644 -15.4611 -15.4611 -0.4365 -0.4365 0.6058 0.6058 0.6148 0.6148 1.1172 1.1172 1.2438 1.2438 1.2924 1.2924 3.8412 3.8412 3.8610 3.8610 4.0248 4.0248 4.0888 4.0888 4.2123 4.2123 4.2353 4.2353 5.2363 5.2363 5.3348 5.3348 5.7118 5.7118 5.8881 5.8881 5.9830 5.9830 6.1874 6.1874 6.1887 6.1887 11.3681 11.3681 14.7154 14.7154 16.0488 16.0488 16.2519 16.2519 k = 0.3643 0.3643 0.3643 ( 2374 PWs) bands (ev): -15.6255 -15.6255 -15.4676 -15.4676 -15.4642 -15.4642 -0.4746 -0.4746 0.5933 0.5933 0.6016 0.6016 1.1033 1.1033 1.2207 1.2207 1.2681 1.2681 3.8756 3.8756 3.8950 3.8950 4.0397 4.0397 4.0986 4.0986 4.2247 4.2247 4.2477 4.2477 5.2326 5.2326 5.3217 5.3217 5.7104 5.7104 5.8727 5.8727 5.9695 5.9695 6.2280 6.2280 6.2297 6.2297 11.3623 11.3623 14.7933 14.7933 16.0579 16.0579 16.2602 16.2602 k = 0.3714 0.3714 0.3714 ( 2374 PWs) bands (ev): -15.6132 -15.6132 -15.4706 -15.4706 -15.4672 -15.4672 -0.5114 -0.5114 0.5812 0.5812 0.5888 0.5888 1.0908 1.0908 1.1988 1.1988 1.2451 1.2451 3.9101 3.9101 3.9292 3.9292 4.0542 4.0542 4.1082 4.1082 4.2367 4.2367 4.2595 4.2595 5.2281 5.2281 5.3080 5.3080 5.7081 5.7081 5.8570 5.8570 5.9545 5.9545 6.2680 6.2680 6.2699 6.2699 11.3519 11.3519 14.8774 14.8774 16.0693 16.0693 16.2710 16.2710 k = 0.3786 0.3786 0.3786 ( 2374 PWs) bands (ev): -15.6014 -15.6014 -15.4735 -15.4735 -15.4701 -15.4701 -0.5468 -0.5468 0.5697 0.5697 0.5767 0.5767 1.0797 1.0797 1.1780 1.1780 1.2233 1.2233 3.9446 3.9446 3.9634 3.9634 4.0681 4.0681 4.1174 4.1174 4.2484 4.2484 4.2710 4.2710 5.2227 5.2227 5.2938 5.2938 5.7047 5.7047 5.8415 5.8415 5.9387 5.9387 6.3070 6.3070 6.3087 6.3087 11.3377 11.3377 14.9671 14.9671 16.0830 16.0830 16.2841 16.2841 k = 0.3857 0.3857 0.3857 ( 2374 PWs) bands (ev): -15.5901 -15.5901 -15.4763 -15.4763 -15.4729 -15.4729 -0.5807 -0.5807 0.5587 0.5587 0.5650 0.5650 1.0699 1.0699 1.1585 1.1585 1.2029 1.2029 3.9790 3.9790 3.9975 3.9975 4.0815 4.0815 4.1263 4.1263 4.2595 4.2595 4.2819 4.2819 5.2165 5.2165 5.2790 5.2790 5.7000 5.7000 5.8267 5.8267 5.9224 5.9224 6.3446 6.3446 6.3462 6.3462 11.3205 11.3205 15.0615 15.0615 16.0989 16.0989 16.2995 16.2995 k = 0.3929 0.3929 0.3929 ( 2374 PWs) bands (ev): -15.5794 -15.5794 -15.4790 -15.4790 -15.4755 -15.4755 -0.6130 -0.6130 0.5482 0.5482 0.5539 0.5539 1.0612 1.0612 1.1402 1.1402 1.1837 1.1837 4.0133 4.0133 4.0312 4.0312 4.0944 4.0944 4.1351 4.1351 4.2703 4.2703 4.2923 4.2923 5.2095 5.2095 5.2639 5.2639 5.6936 5.6936 5.8132 5.8132 5.9060 5.9060 6.3807 6.3807 6.3821 6.3821 11.3010 11.3010 15.1601 15.1601 16.1169 16.1169 16.3169 16.3169 k = 0.4000 0.4000 0.4000 ( 2374 PWs) bands (ev): -15.5693 -15.5693 -15.4815 -15.4815 -15.4779 -15.4779 -0.6436 -0.6436 0.5383 0.5383 0.5433 0.5433 1.0536 1.0536 1.1230 1.1230 1.1659 1.1659 4.0471 4.0471 4.0643 4.0643 4.1067 4.1067 4.1438 4.1438 4.2805 4.2805 4.3022 4.3022 5.2017 5.2017 5.2483 5.2483 5.6854 5.6854 5.8013 5.8013 5.8897 5.8897 6.4150 6.4150 6.4163 6.4163 11.2799 11.2799 15.2621 15.2621 16.1371 16.1371 16.3364 16.3364 k = 0.4071 0.4071 0.4071 ( 2371 PWs) bands (ev): -15.5597 -15.5597 -15.4838 -15.4838 -15.4803 -15.4803 -0.6725 -0.6725 0.5291 0.5291 0.5335 0.5335 1.0469 1.0469 1.1071 1.1071 1.1494 1.1494 4.0803 4.0803 4.0960 4.0960 4.1186 4.1186 4.1529 4.1529 4.2902 4.2902 4.3116 4.3116 5.1930 5.1930 5.2326 5.2326 5.6754 5.6754 5.7913 5.7913 5.8738 5.8738 6.4476 6.4476 6.4486 6.4486 11.2578 11.2578 15.3666 15.3666 16.1594 16.1594 16.3577 16.3577 k = 0.4143 0.4143 0.4143 ( 2371 PWs) bands (ev): -15.5507 -15.5507 -15.4860 -15.4860 -15.4824 -15.4824 -0.6995 -0.6995 0.5204 0.5204 0.5242 0.5242 1.0409 1.0409 1.0923 1.0923 1.1342 1.1342 4.1120 4.1120 4.1248 4.1248 4.1305 4.1305 4.1640 4.1640 4.2994 4.2994 4.3203 4.3203 5.1836 5.1836 5.2167 5.2167 5.6637 5.6637 5.7833 5.7833 5.8582 5.8582 6.4781 6.4781 6.4790 6.4790 11.2353 11.2353 15.4727 15.4727 16.1837 16.1837 16.3807 16.3807 k = 0.4214 0.4214 0.4214 ( 2368 PWs) bands (ev): -15.5424 -15.5424 -15.4881 -15.4881 -15.4844 -15.4844 -0.7246 -0.7246 0.5124 0.5124 0.5156 0.5156 1.0358 1.0358 1.0788 1.0788 1.1204 1.1204 4.1355 4.1355 4.1463 4.1463 4.1491 4.1491 4.1809 4.1809 4.3080 4.3080 4.3285 4.3285 5.1735 5.1735 5.2008 5.2008 5.6508 5.6508 5.7770 5.7770 5.8434 5.8434 6.5066 6.5066 6.5074 6.5074 11.2130 11.2130 15.5796 15.5796 16.2101 16.2101 16.4051 16.4051 k = 0.4286 0.4286 0.4286 ( 2368 PWs) bands (ev): -15.5348 -15.5348 -15.4899 -15.4899 -15.4863 -15.4863 -0.7477 -0.7477 0.5050 0.5050 0.5077 0.5077 1.0312 1.0312 1.0664 1.0664 1.1080 1.1080 4.1468 4.1468 4.1589 4.1589 4.1779 4.1779 4.2054 4.2054 4.3160 4.3160 4.3361 4.3361 5.1628 5.1628 5.1848 5.1848 5.6373 5.6373 5.7721 5.7721 5.8294 5.8294 6.5330 6.5330 6.5336 6.5336 11.1912 11.1912 15.6859 15.6859 16.2387 16.2387 16.4308 16.4308 k = 0.4357 0.4357 0.4357 ( 2365 PWs) bands (ev): -15.5278 -15.5278 -15.4916 -15.4916 -15.4880 -15.4880 -0.7688 -0.7688 0.4982 0.4982 0.5005 0.5005 1.0271 1.0271 1.0553 1.0553 1.0970 1.0970 4.1558 4.1558 4.1669 4.1669 4.2070 4.2070 4.2326 4.2326 4.3233 4.3233 4.3432 4.3432 5.1518 5.1518 5.1691 5.1691 5.6236 5.6236 5.7683 5.7683 5.8163 5.8163 6.5571 6.5571 6.5576 6.5576 11.1705 11.1705 15.7901 15.7901 16.2699 16.2699 16.4573 16.4573 k = 0.4429 0.4429 0.4429 ( 2371 PWs) bands (ev): -15.5216 -15.5216 -15.4931 -15.4931 -15.4895 -15.4895 -0.7879 -0.7879 0.4922 0.4922 0.4939 0.4939 1.0233 1.0233 1.0453 1.0453 1.0873 1.0873 4.1635 4.1635 4.1730 4.1730 4.2345 4.2345 4.2595 4.2595 4.3300 4.3300 4.3496 4.3496 5.1405 5.1405 5.1537 5.1537 5.6101 5.6101 5.7654 5.7654 5.8043 5.8043 6.5788 6.5788 6.5792 6.5792 11.1510 11.1510 15.8902 15.8902 16.3042 16.3042 16.4843 16.4843 k = 0.4500 0.4500 0.4500 ( 2371 PWs) bands (ev): -15.5161 -15.5161 -15.4943 -15.4943 -15.4908 -15.4908 -0.8047 -0.8047 0.4868 0.4868 0.4881 0.4881 1.0200 1.0200 1.0365 1.0365 1.0791 1.0791 4.1705 4.1705 4.1780 4.1780 4.2602 4.2602 4.2851 4.2851 4.3359 4.3359 4.3555 4.3555 5.1293 5.1293 5.1391 5.1391 5.5974 5.5974 5.7631 5.7631 5.7936 5.7936 6.5982 6.5982 6.5985 6.5985 11.1332 11.1332 15.9836 15.9836 16.3427 16.3427 16.5112 16.5112 k = 0.4571 0.4571 0.4571 ( 2365 PWs) bands (ev): -15.5113 -15.5113 -15.4954 -15.4954 -15.4920 -15.4920 -0.8195 -0.8195 0.4821 0.4821 0.4832 0.4832 1.0171 1.0171 1.0289 1.0289 1.0721 1.0721 4.1766 4.1766 4.1822 4.1822 4.2833 4.2833 4.3086 4.3086 4.3412 4.3412 4.3609 4.3609 5.1185 5.1185 5.1254 5.1254 5.5858 5.5858 5.7614 5.7614 5.7841 5.7841 6.6152 6.6152 6.6154 6.6154 11.1172 11.1172 16.0668 16.0668 16.3864 16.3864 16.5375 16.5375 k = 0.4643 0.4643 0.4643 ( 2365 PWs) bands (ev): -15.5074 -15.5074 -15.4962 -15.4962 -15.4930 -15.4930 -0.8320 -0.8320 0.4782 0.4782 0.4789 0.4789 1.0144 1.0144 1.0224 1.0224 1.0665 1.0665 4.1817 4.1817 4.1857 4.1857 4.3036 4.3036 4.3297 4.3297 4.3457 4.3457 4.3658 4.3658 5.1083 5.1083 5.1130 5.1130 5.5756 5.5756 5.7601 5.7601 5.7760 5.7760 6.6296 6.6296 6.6298 6.6298 11.1034 11.1034 16.1365 16.1365 16.4361 16.4361 16.5623 16.5623 k = 0.4714 0.4714 0.4714 ( 2353 PWs) bands (ev): -15.5044 -15.5044 -15.4966 -15.4966 -15.4938 -15.4938 -0.8422 -0.8422 0.4750 0.4750 0.4754 0.4754 1.0122 1.0122 1.0173 1.0173 1.0621 1.0621 4.1860 4.1860 4.1886 4.1886 4.3204 4.3204 4.3477 4.3477 4.3495 4.3495 4.3703 4.3703 5.0995 5.0995 5.1022 5.1022 5.5670 5.5670 5.7592 5.7592 5.7694 5.7694 6.6416 6.6416 6.6416 6.6416 11.0918 11.0918 16.1908 16.1908 16.4899 16.4899 16.5848 16.5848 k = 0.4786 0.4786 0.4786 ( 2353 PWs) bands (ev): -15.5025 -15.5025 -15.4965 -15.4965 -15.4944 -15.4944 -0.8502 -0.8502 0.4724 0.4724 0.4727 0.4727 1.0104 1.0104 1.0132 1.0132 1.0587 1.0587 4.1893 4.1893 4.1908 4.1908 4.3334 4.3334 4.3524 4.3524 4.3623 4.3623 4.3746 4.3746 5.0919 5.0919 5.0933 5.0933 5.5600 5.5600 5.7584 5.7584 5.7642 5.7642 6.6508 6.6508 6.6509 6.6509 11.0827 11.0827 16.2303 16.2303 16.5432 16.5432 16.6039 16.6039 k = 0.4857 0.4857 0.4857 ( 2335 PWs) bands (ev): -15.5015 -15.5015 -15.4960 -15.4960 -15.4948 -15.4948 -0.8559 -0.8559 0.4708 0.4708 0.4709 0.4709 1.0091 1.0091 1.0104 1.0104 1.0565 1.0565 4.1917 4.1917 4.1924 4.1924 4.3422 4.3422 4.3547 4.3547 4.3730 4.3730 4.3783 4.3783 5.0863 5.0863 5.0869 5.0869 5.5551 5.5551 5.7580 5.7580 5.7606 5.7606 6.6575 6.6575 6.6576 6.6576 11.0761 11.0761 16.2569 16.2569 16.5889 16.5889 16.6185 16.6185 k = 0.4929 0.4929 0.4929 ( 2320 PWs) bands (ev): -15.5012 -15.5012 -15.4954 -15.4954 -15.4951 -15.4951 -0.8593 -0.8593 0.4698 0.4698 0.4698 0.4698 1.0084 1.0084 1.0087 1.0087 1.0553 1.0553 4.1932 4.1932 4.1934 4.1934 4.3472 4.3472 4.3561 4.3561 4.3796 4.3796 4.3809 4.3809 5.0828 5.0828 5.0830 5.0830 5.5522 5.5522 5.7579 5.7579 5.7585 5.7585 6.6616 6.6616 6.6616 6.6616 11.0721 11.0721 16.2721 16.2721 16.6199 16.6199 16.6278 16.6278 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -15.5011 -15.5011 -15.4952 -15.4952 -15.4952 -15.4952 -0.8605 -0.8605 0.4694 0.4694 0.4694 0.4694 1.0081 1.0081 1.0081 1.0081 1.0548 1.0548 4.1937 4.1937 4.1937 4.1937 4.3488 4.3488 4.3565 4.3565 4.3818 4.3818 4.3818 4.3818 5.0816 5.0816 5.0816 5.0816 5.5512 5.5512 5.7578 5.7578 5.7578 5.7578 6.6629 6.6629 6.6629 6.6629 11.0707 11.0707 16.2771 16.2771 16.6309 16.6309 16.6309 16.6309 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -15.5011 -15.5011 -15.4952 -15.4952 -15.4952 -15.4952 -0.8605 -0.8605 0.4694 0.4694 0.4694 0.4694 1.0081 1.0081 1.0081 1.0081 1.0548 1.0548 4.1937 4.1937 4.1937 4.1937 4.3488 4.3488 4.3565 4.3565 4.3818 4.3818 4.3818 4.3818 5.0816 5.0816 5.0816 5.0816 5.5512 5.5512 5.7578 5.7578 5.7578 5.7578 6.6629 6.6629 6.6629 6.6629 11.0707 11.0707 16.2771 16.2771 16.6309 16.6309 16.6309 16.6309 k = 0.4914 0.5000 0.4914 ( 2320 PWs) bands (ev): -15.5012 -15.5012 -15.4954 -15.4954 -15.4951 -15.4951 -0.8594 -0.8594 0.4696 0.4696 0.4700 0.4700 1.0083 1.0083 1.0087 1.0087 1.0552 1.0552 4.1932 4.1932 4.1934 4.1934 4.3473 4.3473 4.3561 4.3561 4.3796 4.3796 4.3810 4.3810 5.0826 5.0826 5.0832 5.0832 5.5522 5.5522 5.7579 5.7579 5.7585 5.7585 6.6610 6.6610 6.6623 6.6623 11.0720 11.0720 16.2722 16.2722 16.6200 16.6200 16.6281 16.6281 k = 0.4828 0.5000 0.4828 ( 2332 PWs) bands (ev): -15.5015 -15.5015 -15.4959 -15.4959 -15.4949 -15.4949 -0.8561 -0.8561 0.4701 0.4701 0.4715 0.4715 1.0087 1.0087 1.0107 1.0107 1.0565 1.0565 4.1918 4.1918 4.1924 4.1924 4.3425 4.3425 4.3547 4.3547 4.3731 4.3731 4.3785 4.3785 5.0855 5.0855 5.0875 5.0875 5.5550 5.5550 5.7583 5.7583 5.7604 5.7604 6.6551 6.6551 6.6603 6.6603 11.0759 11.0759 16.2575 16.2575 16.5887 16.5887 16.6204 16.6204 k = 0.4741 0.5000 0.4741 ( 2348 PWs) bands (ev): -15.5022 -15.5022 -15.4966 -15.4966 -15.4945 -15.4945 -0.8505 -0.8505 0.4710 0.4710 0.4741 0.4741 1.0093 1.0093 1.0139 1.0139 1.0588 1.0588 4.1895 4.1895 4.1908 4.1908 4.3341 4.3341 4.3523 4.3523 4.3624 4.3624 4.3751 4.3751 5.0900 5.0900 5.0947 5.0947 5.5598 5.5598 5.7588 5.7588 5.7637 5.7637 6.6454 6.6454 6.6570 6.6570 11.0823 11.0823 16.2322 16.2322 16.5405 16.5405 16.6103 16.6103 k = 0.4655 0.5000 0.4655 ( 2354 PWs) bands (ev): -15.5037 -15.5037 -15.4972 -15.4972 -15.4938 -15.4938 -0.8428 -0.8428 0.4721 0.4721 0.4779 0.4779 1.0103 1.0103 1.0183 1.0183 1.0623 1.0623 4.1863 4.1863 4.1885 4.1885 4.3219 4.3219 4.3476 4.3476 4.3493 4.3493 4.3715 4.3715 5.0963 5.0963 5.1044 5.1044 5.5665 5.5665 5.7597 5.7597 5.7685 5.7685 6.6320 6.6320 6.6525 6.6525 11.0912 11.0912 16.1959 16.1959 16.4794 16.4794 16.6005 16.6005 k = 0.4569 0.5000 0.4569 ( 2366 PWs) bands (ev): -15.5061 -15.5061 -15.4976 -15.4976 -15.4928 -15.4928 -0.8329 -0.8329 0.4737 0.4737 0.4829 0.4829 1.0114 1.0114 1.0239 1.0239 1.0671 1.0671 4.1822 4.1822 4.1855 4.1855 4.3061 4.3061 4.3299 4.3299 4.3444 4.3444 4.3679 4.3679 5.1039 5.1039 5.1161 5.1161 5.5749 5.5749 5.7608 5.7608 5.7746 5.7746 6.6147 6.6147 6.6466 6.6466 11.1025 11.1025 16.1488 16.1488 16.4095 16.4095 16.5931 16.5931 k = 0.4483 0.5000 0.4483 ( 2366 PWs) bands (ev): -15.5092 -15.5092 -15.4978 -15.4978 -15.4915 -15.4915 -0.8209 -0.8209 0.4757 0.4757 0.4890 0.4890 1.0125 1.0125 1.0304 1.0304 1.0736 1.0736 4.1772 4.1772 4.1819 4.1819 4.2871 4.2871 4.3089 4.3089 4.3383 4.3383 4.3647 4.3647 5.1127 5.1127 5.1295 5.1295 5.5850 5.5850 5.7623 5.7623 5.7822 5.7822 6.5939 6.5939 6.6395 6.6395 11.1161 11.1161 16.0915 16.0915 16.3342 16.3342 16.5890 16.5890 k = 0.4397 0.5000 0.4397 ( 2370 PWs) bands (ev): -15.5131 -15.5131 -15.4980 -15.4980 -15.4898 -15.4898 -0.8068 -0.8068 0.4781 0.4781 0.4962 0.4962 1.0137 1.0137 1.0378 1.0378 1.0820 1.0820 4.1711 4.1711 4.1774 4.1774 4.2653 4.2653 4.2852 4.2852 4.3310 4.3310 4.3618 4.3618 5.1225 5.1225 5.1441 5.1441 5.5964 5.5964 5.7641 5.7641 5.7911 5.7911 6.5695 6.5695 6.6310 6.6310 11.1318 11.1318 16.0250 16.0250 16.2566 16.2566 16.5887 16.5887 k = 0.4310 0.5000 0.4310 ( 2370 PWs) bands (ev): -15.5176 -15.5176 -15.4982 -15.4982 -15.4879 -15.4879 -0.7907 -0.7907 0.4810 0.4810 0.5045 0.5045 1.0148 1.0148 1.0460 1.0460 1.0923 1.0923 4.1638 4.1638 4.1721 4.1721 4.2413 4.2413 4.2596 4.2596 4.3223 4.3223 4.3591 4.3591 5.1330 5.1330 5.1596 5.1596 5.6090 5.6090 5.7662 5.7662 5.8014 5.8014 6.5416 6.5416 6.6213 6.6213 11.1494 11.1494 15.9505 15.9505 16.1790 16.1790 16.5917 16.5917 k = 0.4224 0.5000 0.4224 ( 2368 PWs) bands (ev): -15.5227 -15.5227 -15.4985 -15.4985 -15.4857 -15.4857 -0.7726 -0.7726 0.4844 0.4844 0.5139 0.5139 1.0160 1.0160 1.0549 1.0549 1.1046 1.1046 4.1549 4.1549 4.1658 4.1658 4.2155 4.2155 4.2326 4.2326 4.3125 4.3125 4.3567 4.3567 5.1440 5.1440 5.1756 5.1756 5.6227 5.6227 5.7686 5.7686 5.8129 5.8129 6.5105 6.5105 6.6103 6.6103 11.1689 11.1689 15.8689 15.8689 16.1033 16.1033 16.5978 16.5978 k = 0.4138 0.5000 0.4138 ( 2372 PWs) bands (ev): -15.5284 -15.5284 -15.4987 -15.4987 -15.4832 -15.4832 -0.7528 -0.7528 0.4882 0.4882 0.5244 0.5244 1.0172 1.0172 1.0643 1.0643 1.1190 1.1190 4.1431 4.1431 4.1583 4.1583 4.1885 4.1885 4.2057 4.2057 4.3016 4.3016 4.3544 4.3544 5.1552 5.1552 5.1918 5.1918 5.6370 5.6370 5.7712 5.7712 5.8256 5.8256 6.4761 6.4761 6.5980 6.5980 11.1898 11.1898 15.7814 15.7814 16.0308 16.0308 16.6066 16.6066 k = 0.4052 0.5000 0.4052 ( 2372 PWs) bands (ev): -15.5347 -15.5347 -15.4990 -15.4990 -15.4804 -15.4804 -0.7311 -0.7311 0.4925 0.4925 0.5359 0.5359 1.0185 1.0185 1.0745 1.0745 1.1355 1.1355 4.1264 4.1264 4.1484 4.1484 4.1616 4.1616 4.1816 4.1816 4.2898 4.2898 4.3523 4.3523 5.1667 5.1667 5.2081 5.2081 5.6518 5.6518 5.7742 5.7742 5.8395 5.8395 6.4386 6.4386 6.5845 6.5845 11.2120 11.2120 15.6891 15.6891 15.9623 15.9623 16.6179 16.6179 k = 0.3966 0.5000 0.3966 ( 2372 PWs) bands (ev): -15.5414 -15.5414 -15.4993 -15.4993 -15.4774 -15.4774 -0.7078 -0.7078 0.4974 0.4974 0.5484 0.5484 1.0200 1.0200 1.0855 1.0855 1.1541 1.1541 4.1027 4.1027 4.1266 4.1266 4.1440 4.1440 4.1631 4.1631 4.2771 4.2771 4.3503 4.3503 5.1783 5.1783 5.2243 5.2243 5.6670 5.6670 5.7775 5.7775 5.8543 5.8543 6.3983 6.3983 6.5696 6.5696 11.2352 11.2352 15.5931 15.5931 15.8982 15.8982 16.6313 16.6313 k = 0.3879 0.5000 0.3879 ( 2372 PWs) bands (ev): -15.5487 -15.5487 -15.4997 -15.4997 -15.4741 -15.4741 -0.6829 -0.6829 0.5029 0.5029 0.5620 0.5620 1.0219 1.0219 1.0972 1.0972 1.1746 1.1746 4.0731 4.0731 4.0957 4.0957 4.1326 4.1326 4.1493 4.1493 4.2637 4.2637 4.3485 4.3485 5.1898 5.1898 5.2402 5.2402 5.6822 5.6822 5.7810 5.7810 5.8697 5.8697 6.3553 6.3553 6.5536 6.5536 11.2591 11.2591 15.4946 15.4946 15.8388 15.8388 16.6468 16.6468 k = 0.3793 0.5000 0.3793 ( 2374 PWs) bands (ev): -15.5564 -15.5564 -15.5001 -15.5001 -15.4707 -15.4707 -0.6566 -0.6566 0.5090 0.5090 0.5766 0.5766 1.0240 1.0240 1.1096 1.1096 1.1970 1.1970 4.0398 4.0398 4.0630 4.0630 4.1210 4.1210 4.1379 4.1379 4.2496 4.2496 4.3469 4.3469 5.2012 5.2012 5.2559 5.2559 5.6972 5.6972 5.7849 5.7849 5.8859 5.8859 6.3098 6.3098 6.5363 6.5363 11.2833 11.2833 15.3943 15.3943 15.7842 15.7842 16.6642 16.6642 k = 0.3707 0.5000 0.3707 ( 2374 PWs) bands (ev): -15.5646 -15.5646 -15.5005 -15.5005 -15.4670 -15.4670 -0.6291 -0.6291 0.5158 0.5158 0.5921 0.5921 1.0266 1.0266 1.1229 1.1229 1.2212 1.2212 4.0043 4.0043 4.0293 4.0293 4.1085 4.1085 4.1275 4.1275 4.2351 4.2351 4.3456 4.3456 5.2123 5.2123 5.2713 5.2713 5.7119 5.7119 5.7892 5.7892 5.9024 5.9024 6.2621 6.2621 6.5177 6.5177 11.3076 11.3076 15.2929 15.2929 15.7349 15.7349 16.6833 16.6833 k = 0.3621 0.5000 0.3621 ( 2380 PWs) bands (ev): -15.5732 -15.5732 -15.5010 -15.5010 -15.4631 -15.4631 -0.6004 -0.6004 0.5233 0.5233 0.6086 0.6086 1.0297 1.0297 1.1370 1.1370 1.2473 1.2473 3.9673 3.9673 3.9948 3.9948 4.0949 4.0949 4.1174 4.1174 4.2203 4.2203 4.3444 4.3444 5.2231 5.2231 5.2864 5.2864 5.7259 5.7259 5.7937 5.7937 5.9189 5.9189 6.2124 6.2124 6.4980 6.4980 11.3314 11.3314 15.1909 15.1909 15.6911 15.6911 16.7042 16.7042 k = 0.3534 0.5000 0.3534 ( 2380 PWs) bands (ev): -15.5822 -15.5822 -15.5015 -15.5015 -15.4590 -15.4590 -0.5707 -0.5707 0.5317 0.5317 0.6261 0.6261 1.0335 1.0335 1.1519 1.1519 1.2753 1.2753 3.9293 3.9293 3.9597 3.9597 4.0799 4.0799 4.1075 4.1075 4.2054 4.2054 4.3434 4.3434 5.2336 5.2336 5.3012 5.3012 5.7390 5.7390 5.7987 5.7987 5.9353 5.9353 6.1613 6.1613 6.4770 6.4770 11.3545 11.3545 15.0889 15.0889 15.6533 15.6533 16.7267 16.7267 k = 0.3448 0.5000 0.3448 ( 2380 PWs) bands (ev): -15.5915 -15.5915 -15.5020 -15.5020 -15.4547 -15.4547 -0.5401 -0.5401 0.5409 0.5409 0.6445 0.6445 1.0379 1.0379 1.1676 1.1676 1.3050 1.3050 3.8905 3.8905 3.9240 3.9240 4.0636 4.0636 4.0976 4.0976 4.1905 4.1905 4.3427 4.3427 5.2437 5.2437 5.3156 5.3156 5.7507 5.7507 5.8041 5.8041 5.9511 5.9511 6.1095 6.1095 6.4549 6.4549 11.3765 11.3765 14.9869 14.9869 15.6217 15.6217 16.7507 16.7507 k = 0.3362 0.5000 0.3362 ( 2380 PWs) bands (ev): -15.6011 -15.6011 -15.5025 -15.5025 -15.4503 -15.4503 -0.5089 -0.5089 0.5510 0.5510 0.6637 0.6637 1.0431 1.0431 1.1841 1.1841 1.3365 1.3365 3.8514 3.8514 3.8877 3.8877 4.0459 4.0459 4.0875 4.0875 4.1761 4.1761 4.3422 4.3422 5.2534 5.2534 5.3299 5.3299 5.7602 5.7602 5.8099 5.8099 5.9653 5.9653 6.0585 6.0585 6.4317 6.4317 11.3969 11.3969 14.8854 14.8854 15.5968 15.5968 16.7762 16.7762 k = 0.3276 0.5000 0.3276 ( 2376 PWs) bands (ev): -15.6110 -15.6110 -15.5031 -15.5031 -15.4457 -15.4457 -0.4773 -0.4773 0.5622 0.5622 0.6839 0.6839 1.0492 1.0492 1.2015 1.2015 1.3699 1.3699 3.8119 3.8119 3.8509 3.8509 4.0268 4.0268 4.0771 4.0771 4.1623 4.1623 4.3420 4.3420 5.2626 5.2626 5.3438 5.3438 5.7662 5.7662 5.8155 5.8155 5.9732 5.9732 6.0148 6.0148 6.4074 6.4074 11.4154 11.4154 14.7845 14.7845 15.5790 15.5790 16.8030 16.8030 k = 0.3190 0.5000 0.3190 ( 2376 PWs) bands (ev): -15.6212 -15.6212 -15.5037 -15.5037 -15.4410 -15.4410 -0.4454 -0.4454 0.5744 0.5744 0.7048 0.7048 1.0561 1.0561 1.2197 1.2197 1.4050 1.4050 3.7723 3.7723 3.8136 3.8136 4.0062 4.0062 4.0660 4.0660 4.1494 4.1494 4.3419 4.3419 5.2712 5.2712 5.3576 5.3576 5.7660 5.7660 5.8202 5.8202 5.9515 5.9515 6.0052 6.0052 6.3820 6.3820 11.4318 11.4318 14.6845 14.6845 15.5685 15.5685 16.8310 16.8310 k = 0.3103 0.5000 0.3103 ( 2376 PWs) bands (ev): -15.6316 -15.6316 -15.5044 -15.5044 -15.4361 -15.4361 -0.4133 -0.4133 0.5878 0.5878 0.7266 0.7266 1.0639 1.0639 1.2387 1.2387 1.4417 1.4417 3.7328 3.7328 3.7757 3.7757 3.9842 3.9842 4.0541 4.0541 4.1377 4.1377 4.3421 4.3421 5.2792 5.2792 5.3711 5.3711 5.7535 5.7535 5.8232 5.8232 5.9218 5.9218 6.0144 6.0144 6.3557 6.3557 11.4456 11.4456 14.5854 14.5854 15.5657 15.5657 16.8598 16.8598 k = 0.3017 0.5000 0.3017 ( 2376 PWs) bands (ev): -15.6422 -15.6422 -15.5051 -15.5051 -15.4312 -15.4312 -0.3814 -0.3814 0.6025 0.6025 0.7491 0.7491 1.0728 1.0728 1.2584 1.2584 1.4802 1.4802 3.6934 3.6934 3.7373 3.7373 3.9609 3.9609 4.0412 4.0412 4.1276 4.1276 4.3424 4.3424 5.2867 5.2867 5.3843 5.3843 5.7227 5.7227 5.8255 5.8255 5.9070 5.9070 6.0248 6.0248 6.3285 6.3285 11.4567 11.4567 14.4873 14.4873 15.5709 15.5709 16.8890 16.8890 k = 0.2931 0.5000 0.2931 ( 2378 PWs) bands (ev): -15.6530 -15.6530 -15.5058 -15.5058 -15.4261 -15.4261 -0.3498 -0.3498 0.6184 0.6184 0.7723 0.7723 1.0828 1.0828 1.2790 1.2790 1.5204 1.5204 3.6544 3.6544 3.6986 3.6986 3.9363 3.9363 4.0271 4.0271 4.1191 4.1191 4.3430 4.3430 5.2936 5.2936 5.3972 5.3972 5.6758 5.6758 5.8286 5.8286 5.9054 5.9054 6.0342 6.0342 6.3007 6.3007 11.4648 11.4648 14.3905 14.3905 15.5840 15.5840 16.9174 16.9174 k = 0.2845 0.5000 0.2845 ( 2378 PWs) bands (ev): -15.6639 -15.6639 -15.5065 -15.5065 -15.4210 -15.4210 -0.3187 -0.3187 0.6357 0.6357 0.7961 0.7961 1.0939 1.0939 1.3003 1.3003 1.5622 1.5622 3.6157 3.6157 3.6594 3.6594 3.9105 3.9105 4.0119 4.0119 4.1123 4.1123 4.3437 4.3437 5.3000 5.3000 5.4098 5.4098 5.6195 5.6195 5.8325 5.8325 5.9105 5.9105 6.0421 6.0421 6.2723 6.2723 11.4699 11.4699 14.2949 14.2949 15.6054 15.6054 16.9430 16.9430 k = 0.2759 0.5000 0.2759 ( 2378 PWs) bands (ev): -15.6749 -15.6749 -15.5073 -15.5073 -15.4157 -15.4157 -0.2883 -0.2883 0.6545 0.6545 0.8206 0.8206 1.1062 1.1062 1.3224 1.3224 1.6057 1.6057 3.5775 3.5775 3.6199 3.6199 3.8835 3.8835 3.9955 3.9955 4.1071 4.1071 4.3446 4.3446 5.3058 5.3058 5.4220 5.4220 5.5581 5.5581 5.8370 5.8370 5.9185 5.9185 6.0481 6.0481 6.2437 6.2437 11.4719 11.4719 14.2008 14.2008 15.6349 15.6349 16.9617 16.9617 k = 0.2672 0.5000 0.2672 ( 2374 PWs) bands (ev): -15.6859 -15.6859 -15.5081 -15.5081 -15.4104 -15.4104 -0.2588 -0.2588 0.6746 0.6746 0.8456 0.8456 1.1197 1.1197 1.3452 1.3452 1.6507 1.6507 3.5399 3.5399 3.5801 3.5801 3.8555 3.8555 3.9783 3.9783 4.1036 4.1036 4.3457 4.3457 5.3110 5.3110 5.4336 5.4336 5.4939 5.4939 5.8416 5.8416 5.9275 5.9275 6.0522 6.0522 6.2154 6.2154 11.4707 11.4707 14.1081 14.1081 15.6725 15.6725 16.9687 16.9687 k = 0.2586 0.5000 0.2586 ( 2374 PWs) bands (ev): -15.6970 -15.6970 -15.5089 -15.5089 -15.4051 -15.4051 -0.2302 -0.2302 0.6963 0.6963 0.8710 0.8710 1.1345 1.1345 1.3687 1.3687 1.6974 1.6974 3.5027 3.5027 3.5403 3.5403 3.8265 3.8265 3.9602 3.9602 4.1015 4.1015 4.3469 4.3469 5.3157 5.3157 5.4259 5.4259 5.4465 5.4465 5.8461 5.8461 5.9363 5.9363 6.0540 6.0540 6.1879 6.1879 11.4666 11.4666 14.0169 14.0169 15.7180 15.7180 16.9631 16.9631 k = 0.2500 0.5000 0.2500 ( 2386 PWs) bands (ev): -15.7081 -15.7081 -15.5097 -15.5097 -15.3998 -15.3998 -0.2029 -0.2029 0.7194 0.7194 0.8969 0.8969 1.1505 1.1505 1.3929 1.3929 1.7455 1.7455 3.4659 3.4659 3.5006 3.5006 3.7966 3.7966 3.9413 3.9413 4.1007 4.1007 4.3482 4.3482 5.3196 5.3196 5.3592 5.3592 5.4561 5.4561 5.8501 5.8501 5.9439 5.9439 6.0533 6.0533 6.1621 6.1621 11.4595 11.4595 13.9274 13.9274 15.7712 15.7712 16.9492 16.9492 k = 0.2414 0.5000 0.2414 ( 2380 PWs) bands (ev): -15.7191 -15.7191 -15.5106 -15.5106 -15.3944 -15.3944 -0.1768 -0.1768 0.7441 0.7441 0.9231 0.9231 1.1679 1.1679 1.4178 1.4178 1.7951 1.7951 3.4292 3.4292 3.4617 3.4617 3.7659 3.7659 3.9219 3.9219 4.1013 4.1013 4.3497 4.3497 5.2898 5.2898 5.3242 5.3242 5.4659 5.4659 5.8535 5.8535 5.9493 5.9493 6.0506 6.0506 6.1397 6.1397 11.4498 11.4498 13.8396 13.8396 15.8318 15.8318 16.9306 16.9306 k = 0.2328 0.5000 0.2328 ( 2372 PWs) bands (ev): -15.7301 -15.7301 -15.5114 -15.5114 -15.3891 -15.3891 -0.1520 -0.1520 0.7702 0.7702 0.9496 0.9496 1.1867 1.1867 1.4434 1.4434 1.8461 1.8461 3.3917 3.3917 3.4245 3.4245 3.7344 3.7344 3.9019 3.9019 4.1031 4.1031 4.3514 4.3514 5.2208 5.2208 5.3273 5.3273 5.4749 5.4749 5.8554 5.8554 5.9508 5.9508 6.0468 6.0468 6.1213 6.1213 11.4376 11.4376 13.7537 13.7537 15.8993 15.8993 16.9098 16.9098 k = 0.2241 0.5000 0.2241 ( 2376 PWs) bands (ev): -15.7410 -15.7410 -15.5123 -15.5123 -15.3837 -15.3837 -0.1286 -0.1286 0.7976 0.7976 0.9763 0.9763 1.2067 1.2067 1.4696 1.4696 1.8983 1.8983 3.3529 3.3529 3.3896 3.3896 3.7022 3.7022 3.8813 3.8813 4.1060 4.1060 4.3531 4.3531 5.1509 5.1509 5.3302 5.3302 5.4829 5.4829 5.8544 5.8544 5.9471 5.9471 6.0443 6.0443 6.1071 6.1071 11.4232 11.4232 13.6696 13.6696 15.9733 15.9733 16.8877 16.8877 k = 0.2155 0.5000 0.2155 ( 2372 PWs) bands (ev): -15.7517 -15.7517 -15.5132 -15.5132 -15.3784 -15.3784 -0.1067 -0.1067 0.8262 0.8262 1.0033 1.0033 1.2282 1.2282 1.4963 1.4963 1.9518 1.9518 3.3125 3.3125 3.3575 3.3575 3.6693 3.6693 3.8605 3.8605 4.1101 4.1101 4.3549 4.3549 5.0807 5.0807 5.3327 5.3327 5.4898 5.4898 5.8485 5.8485 5.9397 5.9397 6.0449 6.0449 6.0964 6.0964 11.4069 11.4069 13.5875 13.5875 16.0533 16.0533 16.8651 16.8651 k = 0.2069 0.5000 0.2069 ( 2372 PWs) bands (ev): -15.7623 -15.7623 -15.5141 -15.5141 -15.3732 -15.3732 -0.0861 -0.0861 0.8560 0.8560 1.0301 1.0301 1.2510 1.2510 1.5237 1.5237 2.0063 2.0063 3.2707 3.2707 3.3282 3.3282 3.6359 3.6359 3.8393 3.8393 4.1153 4.1153 4.3567 4.3567 5.0104 5.0104 5.3349 5.3349 5.4952 5.4952 5.8352 5.8352 5.9326 5.9326 6.0485 6.0485 6.0879 6.0879 11.3889 11.3889 13.5074 13.5074 16.1386 16.1386 16.8426 16.8426 k = 0.1983 0.5000 0.1983 ( 2372 PWs) bands (ev): -15.7727 -15.7727 -15.5150 -15.5150 -15.3680 -15.3680 -0.0671 -0.0671 0.8867 0.8867 1.0569 1.0569 1.2752 1.2752 1.5515 1.5515 2.0617 2.0617 3.2279 3.2279 3.3013 3.3013 3.6020 3.6020 3.8179 3.8179 4.1214 4.1214 4.3585 4.3585 4.9401 4.9401 5.3369 5.3369 5.4989 5.4989 5.8136 5.8136 5.9289 5.9289 6.0531 6.0531 6.0814 6.0814 11.3697 11.3697 13.4295 13.4295 16.2283 16.2283 16.8207 16.8207 k = 0.1897 0.5000 0.1897 ( 2368 PWs) bands (ev): -15.7829 -15.7829 -15.5159 -15.5159 -15.3629 -15.3629 -0.0494 -0.0494 0.9182 0.9182 1.0835 1.0835 1.3007 1.3007 1.5798 1.5798 2.1180 2.1180 3.1845 3.1845 3.2770 3.2770 3.5678 3.5678 3.7963 3.7963 4.1286 4.1286 4.3604 4.3604 4.8699 4.8699 5.3385 5.3385 5.5008 5.5008 5.7856 5.7856 5.9285 5.9285 6.0556 6.0556 6.0788 6.0788 11.3495 11.3495 13.3539 13.3539 16.3213 16.3213 16.8002 16.8002 k = 0.1810 0.5000 0.1810 ( 2372 PWs) bands (ev): -15.7928 -15.7928 -15.5168 -15.5168 -15.3580 -15.3580 -0.0330 -0.0330 0.9504 0.9504 1.1098 1.1098 1.3276 1.3276 1.6085 1.6085 2.1749 2.1749 3.1403 3.1403 3.2550 3.2550 3.5331 3.5331 3.7747 3.7747 4.1368 4.1368 4.3621 4.3621 4.8000 4.8000 5.3397 5.3397 5.5004 5.5004 5.7535 5.7535 5.9302 5.9302 6.0533 6.0533 6.0820 6.0820 11.3286 11.3286 13.2805 13.2805 16.4154 16.4154 16.7828 16.7828 k = 0.1724 0.5000 0.1724 ( 2388 PWs) bands (ev): -15.8025 -15.8025 -15.5177 -15.5177 -15.3531 -15.3531 -0.0180 -0.0180 0.9829 0.9829 1.1356 1.1356 1.3557 1.3557 1.6376 1.6376 2.2323 2.2323 3.0956 3.0956 3.2355 3.2355 3.4982 3.4982 3.7531 3.7531 4.1456 4.1456 4.3637 4.3637 4.7306 4.7306 5.3407 5.3407 5.4973 5.4973 5.7191 5.7191 5.9328 5.9328 6.0480 6.0480 6.0888 6.0888 11.3072 11.3072 13.2096 13.2096 16.5062 16.5062 16.7727 16.7727 k = 0.1638 0.5000 0.1638 ( 2388 PWs) bands (ev): -15.8118 -15.8118 -15.5185 -15.5185 -15.3484 -15.3484 -0.0042 -0.0042 1.0157 1.0157 1.1610 1.1610 1.3852 1.3852 1.6670 1.6670 2.2901 2.2901 3.0506 3.0506 3.2186 3.2186 3.4632 3.4632 3.7316 3.7316 4.1553 4.1553 4.3650 4.3650 4.6621 4.6621 5.3416 5.3416 5.4913 5.4913 5.6841 5.6841 5.9359 5.9359 6.0420 6.0420 6.0971 6.0971 11.2856 11.2856 13.1412 13.1412 16.5810 16.5810 16.7819 16.7819 k = 0.1552 0.5000 0.1552 ( 2378 PWs) bands (ev): -15.8209 -15.8209 -15.5194 -15.5194 -15.3438 -15.3438 0.0085 0.0085 1.0486 1.0486 1.1858 1.1858 1.4160 1.4160 1.6967 1.6967 2.3479 2.3479 3.0052 3.0052 3.2045 3.2045 3.4281 3.4281 3.7105 3.7105 4.1659 4.1659 4.3656 4.3656 4.5949 4.5949 5.3422 5.3422 5.4816 5.4816 5.6495 5.6495 5.9389 5.9389 6.0366 6.0366 6.1059 6.1059 11.2641 11.2641 13.0755 13.0755 16.6190 16.6190 16.8308 16.8308 k = 0.1466 0.5000 0.1466 ( 2370 PWs) bands (ev): -15.8295 -15.8295 -15.5202 -15.5202 -15.3394 -15.3394 0.0201 0.0201 1.0813 1.0813 1.2099 1.2099 1.4481 1.4481 1.7265 1.7265 2.4056 2.4056 2.9595 2.9595 3.1932 3.1932 3.3931 3.3931 3.6897 3.6897 4.1769 4.1769 4.3647 4.3647 4.5301 4.5301 5.3427 5.3427 5.4673 5.4673 5.6166 5.6166 5.9414 5.9414 6.0321 6.0321 6.1147 6.1147 11.2429 11.2429 13.0124 13.0124 16.6231 16.6231 16.9160 16.9160 k = 0.1379 0.5000 0.1379 ( 2374 PWs) bands (ev): -15.8378 -15.8378 -15.5210 -15.5210 -15.3351 -15.3351 0.0307 0.0307 1.1136 1.1136 1.2330 1.2330 1.4814 1.4814 1.7564 1.7564 2.4627 2.4627 2.9135 2.9135 3.1846 3.1846 3.3583 3.3583 3.6693 3.6693 4.1882 4.1882 4.3593 4.3593 4.4707 4.4707 5.3428 5.3428 5.4478 5.4478 5.5863 5.5863 5.9430 5.9430 6.0288 6.0288 6.1234 6.1234 11.2221 11.2221 12.9523 12.9523 16.6129 16.6129 17.0171 17.0171 k = 0.1293 0.5000 0.1293 ( 2378 PWs) bands (ev): -15.8458 -15.8458 -15.5218 -15.5218 -15.3311 -15.3311 0.0403 0.0403 1.1454 1.1454 1.2552 1.2552 1.5158 1.5158 1.7863 1.7863 2.5190 2.5190 2.8673 2.8673 3.1790 3.1790 3.3239 3.3239 3.6496 3.6496 4.1995 4.1995 4.3403 4.3403 4.4261 4.4261 5.3426 5.3426 5.4232 5.4232 5.5592 5.5592 5.9436 5.9436 6.0270 6.0270 6.1319 6.1319 11.2020 11.2020 12.8950 12.8950 16.5977 16.5977 17.1243 17.1243 k = 0.1207 0.5000 0.1207 ( 2374 PWs) bands (ev): -15.8533 -15.8533 -15.5226 -15.5226 -15.3272 -15.3272 0.0490 0.0490 1.1763 1.1763 1.2763 1.2763 1.5513 1.5513 1.8160 1.8160 2.5742 2.5742 2.8209 2.8209 3.1764 3.1764 3.2902 3.2902 3.6308 3.6308 4.2095 4.2095 4.2988 4.2988 4.4067 4.4067 5.3417 5.3417 5.3944 5.3944 5.5353 5.5353 5.9433 5.9433 6.0267 6.0267 6.1401 6.1401 11.1826 11.1826 12.8408 12.8408 16.5808 16.5808 17.2335 17.2335 k = 0.1121 0.5000 0.1121 ( 2370 PWs) bands (ev): -15.8603 -15.8603 -15.5233 -15.5233 -15.3235 -15.3235 0.0569 0.0569 1.2063 1.2063 1.2963 1.2963 1.5880 1.5880 1.8455 1.8455 2.6276 2.6276 2.7746 2.7746 3.1762 3.1762 3.2578 3.2578 3.6129 3.6129 4.2093 4.2093 4.2546 4.2546 4.4016 4.4016 5.3379 5.3379 5.3649 5.3649 5.5136 5.5136 5.9424 5.9424 6.0278 6.0278 6.1481 6.1481 11.1641 11.1641 12.7898 12.7898 16.5637 16.5637 17.3426 17.3426 k = 0.1034 0.5000 0.1034 ( 2370 PWs) bands (ev): -15.8670 -15.8670 -15.5240 -15.5240 -15.3201 -15.3201 0.0640 0.0640 1.2351 1.2351 1.3150 1.3150 1.6256 1.6256 1.8745 1.8745 2.6775 2.6775 2.7296 2.7296 3.1771 3.1771 3.2286 3.2286 3.5960 3.5960 4.1680 4.1680 4.2476 4.2476 4.4015 4.4015 5.3179 5.3179 5.3493 5.3493 5.4933 5.4933 5.9409 5.9409 6.0298 6.0298 6.1556 6.1556 11.1467 11.1467 12.7420 12.7420 16.5468 16.5468 17.4500 17.4500 k = 0.0948 0.5000 0.0948 ( 2370 PWs) bands (ev): -15.8731 -15.8731 -15.5246 -15.5246 -15.3169 -15.3169 0.0704 0.0704 1.2625 1.2625 1.3324 1.3324 1.6642 1.6642 1.9030 1.9030 2.6772 2.6772 2.7324 2.7324 3.1710 3.1710 3.2107 3.2107 3.5805 3.5805 4.1099 4.1099 4.2565 4.2565 4.4032 4.4032 5.2845 5.2845 5.3462 5.3462 5.4738 5.4738 5.9391 5.9391 6.0326 6.0326 6.1628 6.1628 11.1304 11.1304 12.6976 12.6976 16.5306 16.5306 17.5544 17.5544 k = 0.0862 0.5000 0.0862 ( 2360 PWs) bands (ev): -15.8788 -15.8788 -15.5252 -15.5252 -15.3139 -15.3139 0.0761 0.0761 1.2884 1.2884 1.3483 1.3483 1.7036 1.7036 1.9307 1.9307 2.6318 2.6318 2.7773 2.7773 3.1494 3.1494 3.2132 3.2132 3.5664 3.5664 4.0502 4.0502 4.2673 4.2673 4.4061 4.4061 5.2491 5.2491 5.3451 5.3451 5.4551 5.4551 5.9374 5.9374 6.0358 6.0358 6.1695 6.1695 11.1153 11.1153 12.6567 12.6567 16.5153 16.5153 17.6544 17.6544 k = 0.0776 0.5000 0.0776 ( 2368 PWs) bands (ev): -15.8839 -15.8839 -15.5258 -15.5258 -15.3112 -15.3112 0.0813 0.0813 1.3124 1.3124 1.3629 1.3629 1.7437 1.7437 1.9574 1.9574 2.5851 2.5851 2.8199 2.8199 3.1224 3.1224 3.2259 3.2259 3.5539 3.5539 3.9906 3.9906 4.2777 4.2777 4.4096 4.4096 5.2141 5.2141 5.3441 5.3441 5.4369 5.4369 5.9355 5.9355 6.0391 6.0391 6.1757 6.1757 11.1015 11.1015 12.6193 12.6193 16.5011 16.5011 17.7485 17.7485 k = 0.0690 0.5000 0.0690 ( 2368 PWs) bands (ev): -15.8886 -15.8886 -15.5263 -15.5263 -15.3088 -15.3088 0.0857 0.0857 1.3345 1.3345 1.3759 1.3759 1.7845 1.7845 1.9828 1.9828 2.5382 2.5382 2.8588 2.8588 3.0956 3.0956 3.2440 3.2440 3.5431 3.5431 3.9322 3.9322 4.2875 4.2875 4.4138 4.4138 5.1805 5.1805 5.3432 5.3432 5.4197 5.4197 5.9339 5.9339 6.0424 6.0424 6.1813 6.1813 11.0891 11.0891 12.5856 12.5856 16.4881 16.4881 17.8354 17.8354 k = 0.0603 0.5000 0.0603 ( 2372 PWs) bands (ev): -15.8928 -15.8928 -15.5267 -15.5267 -15.3066 -15.3066 0.0895 0.0895 1.3544 1.3544 1.3874 1.3874 1.8258 1.8258 2.0067 2.0067 2.4915 2.4915 2.8934 2.8934 3.0702 3.0702 3.2661 3.2661 3.5341 3.5341 3.8749 3.8749 4.2963 4.2963 4.4182 4.4182 5.1489 5.1489 5.3421 5.3421 5.4036 5.4036 5.9324 5.9324 6.0456 6.0456 6.1865 6.1865 11.0780 11.0780 12.5556 12.5556 16.4764 16.4764 17.9136 17.9136 k = 0.0517 0.5000 0.0517 ( 2376 PWs) bands (ev): -15.8964 -15.8964 -15.5271 -15.5271 -15.3047 -15.3047 0.0928 0.0928 1.3720 1.3720 1.3975 1.3975 1.8673 1.8673 2.0290 2.0290 2.4449 2.4449 2.9231 2.9231 3.0471 3.0471 3.2919 3.2919 3.5269 3.5269 3.8193 3.8193 4.3039 4.3039 4.4229 4.4229 5.1200 5.1200 5.3405 5.3405 5.3891 5.3891 5.9312 5.9312 6.0485 6.0485 6.1910 6.1910 11.0683 11.0683 12.5295 12.5295 16.4662 16.4662 17.9820 17.9820 k = 0.0431 0.5000 0.0431 ( 2376 PWs) bands (ev): -15.8994 -15.8994 -15.5275 -15.5275 -15.3031 -15.3031 0.0955 0.0955 1.3871 1.3871 1.4061 1.4061 1.9087 1.9087 2.0493 2.0493 2.3987 2.3987 2.9479 2.9479 3.0270 3.0270 3.3208 3.3208 3.5216 3.5216 3.7654 3.7654 4.3102 4.3102 4.4276 4.4276 5.0945 5.0945 5.3382 5.3382 5.3772 5.3772 5.9302 5.9302 6.0511 6.0511 6.1949 6.1949 11.0600 11.0600 12.5073 12.5073 16.4574 16.4574 18.0398 18.0398 k = 0.0345 0.5000 0.0345 ( 2376 PWs) bands (ev): -15.9020 -15.9020 -15.5278 -15.5278 -15.3018 -15.3018 0.0978 0.0978 1.3995 1.3995 1.4132 1.4132 1.9493 1.9493 2.0676 2.0676 2.3532 2.3532 2.9667 2.9667 3.0110 3.0110 3.3524 3.3524 3.5179 3.5179 3.7136 3.7136 4.3153 4.3153 4.4321 4.4321 5.0727 5.0727 5.3350 5.3350 5.3681 5.3681 5.9295 5.9295 6.0533 6.0533 6.1981 6.1981 11.0533 11.0533 12.4890 12.4890 16.4501 16.4501 18.0867 18.0867 k = 0.0259 0.5000 0.0259 ( 2376 PWs) bands (ev): -15.9039 -15.9039 -15.5280 -15.5280 -15.3007 -15.3007 0.0995 0.0995 1.4090 1.4090 1.4191 1.4191 1.9876 1.9876 2.0846 2.0846 2.3090 2.3090 2.9764 2.9764 3.0029 3.0029 3.3859 3.3859 3.5159 3.5159 3.6641 3.6641 4.3191 4.3191 4.4359 4.4359 5.0552 5.0552 5.3311 5.3311 5.3621 5.3621 5.9289 5.9289 6.0550 6.0550 6.2006 6.2006 11.0480 11.0480 12.4747 12.4747 16.4444 16.4444 18.1228 18.1228 k = 0.0172 0.5000 0.0172 ( 2380 PWs) bands (ev): -15.9054 -15.9054 -15.5281 -15.5281 -15.3000 -15.3000 0.1007 0.1007 1.4155 1.4155 1.4236 1.4236 2.0204 2.0204 2.1016 2.1016 2.2671 2.2671 2.9747 2.9747 3.0053 3.0053 3.4199 3.4199 3.5158 3.5158 3.6176 3.6176 4.3218 4.3218 4.4388 4.4388 5.0423 5.0423 5.3273 5.3273 5.3586 5.3586 5.9285 5.9285 6.0562 6.0562 6.2024 6.2024 11.0442 11.0442 12.4645 12.4645 16.4403 16.4403 18.1482 18.1482 k = 0.0086 0.5000 0.0086 ( 2392 PWs) bands (ev): -15.9062 -15.9062 -15.5282 -15.5282 -15.2995 -15.2995 0.1014 0.1014 1.4192 1.4192 1.4265 1.4265 2.0425 2.0425 2.1203 2.1203 2.2311 2.2311 2.9704 2.9704 3.0098 3.0098 3.4503 3.4503 3.5192 3.5192 3.5762 3.5762 4.3233 4.3233 4.4407 4.4407 5.0344 5.0344 5.3245 5.3245 5.3567 5.3567 5.9281 5.9281 6.0569 6.0569 6.2034 6.2034 11.0419 11.0419 12.4583 12.4583 16.4378 16.4378 18.1633 18.1633 k = 0.0000 0.5000-0.0000 ( 2392 PWs) bands (ev): -15.9065 -15.9065 -15.5283 -15.5283 -15.2994 -15.2994 0.1016 0.1016 1.4204 1.4204 1.4276 1.4276 2.0500 2.0500 2.1316 2.1316 2.2140 2.2140 2.9687 2.9687 3.0115 3.0115 3.4643 3.4643 3.5269 3.5269 3.5521 3.5521 4.3238 4.3238 4.4413 4.4413 5.0317 5.0317 5.3235 5.3235 5.3562 5.3562 5.9280 5.9280 6.0572 6.0572 6.2038 6.2038 11.0412 11.0412 12.4563 12.4563 16.4370 16.4370 18.1683 18.1683 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -15.6072 -15.6072 -15.5083 -15.5083 -15.5048 -15.5048 -0.3630 -0.3630 0.4614 0.4614 0.7392 0.7392 1.9047 1.9047 1.9506 1.9506 1.9542 1.9542 2.9685 2.9685 2.9917 2.9917 3.9579 3.9579 4.0114 4.0114 4.1541 4.1541 4.1599 4.1599 4.2237 4.2237 5.3516 5.3516 5.5880 5.5880 5.9374 5.9374 6.1234 6.1234 6.2390 6.2390 6.6600 6.6600 11.9357 11.9357 14.3498 14.3498 14.5172 14.5172 16.1449 16.1449 k = 0.5000 0.5000 0.0122 ( 2380 PWs) bands (ev): -15.6070 -15.6070 -15.5083 -15.5083 -15.5048 -15.5048 -0.3634 -0.3634 0.4613 0.4613 0.7396 0.7396 1.9012 1.9012 1.9455 1.9455 1.9512 1.9512 2.9717 2.9717 2.9949 2.9949 3.9611 3.9611 4.0115 4.0115 4.1541 4.1541 4.1608 4.1608 4.2262 4.2262 5.3514 5.3514 5.5875 5.5875 5.9370 5.9370 6.1225 6.1225 6.2379 6.2379 6.6600 6.6600 11.9345 11.9345 14.3516 14.3516 14.5190 14.5190 16.1457 16.1457 k = 0.5000 0.5000 0.0244 ( 2380 PWs) bands (ev): -15.6066 -15.6066 -15.5083 -15.5083 -15.5048 -15.5048 -0.3644 -0.3644 0.4614 0.4614 0.7408 0.7408 1.8911 1.8911 1.9309 1.9309 1.9430 1.9430 2.9811 2.9811 3.0044 3.0044 3.9708 3.9708 4.0122 4.0122 4.1548 4.1548 4.1632 4.1632 4.2348 4.2348 5.3512 5.3512 5.5867 5.5867 5.9362 5.9362 6.1205 6.1205 6.2354 6.2354 6.6600 6.6600 11.9308 11.9308 14.3572 14.3572 14.5246 14.5246 16.1483 16.1483 k = 0.5000 0.5000 0.0366 ( 2380 PWs) bands (ev): -15.6058 -15.6058 -15.5082 -15.5082 -15.5047 -15.5047 -0.3661 -0.3661 0.4614 0.4614 0.7428 0.7428 1.8731 1.8731 1.9089 1.9089 1.9296 1.9296 2.9965 2.9965 3.0200 3.0200 3.9849 3.9849 4.0134 4.0134 4.1559 4.1559 4.1666 4.1666 4.2509 4.2509 5.3509 5.3509 5.5852 5.5852 5.9348 5.9348 6.1172 6.1172 6.2314 6.2314 6.6600 6.6600 11.9247 11.9247 14.3665 14.3665 14.5339 14.5339 16.1525 16.1525 k = 0.5000 0.5000 0.0488 ( 2380 PWs) bands (ev): -15.6047 -15.6047 -15.5081 -15.5081 -15.5046 -15.5046 -0.3685 -0.3685 0.4615 0.4615 0.7455 0.7455 1.8451 1.8451 1.8831 1.8831 1.9115 1.9115 3.0174 3.0174 3.0411 3.0411 4.0012 4.0012 4.0150 4.0150 4.1574 4.1574 4.1706 4.1706 4.2761 4.2761 5.3505 5.3505 5.5830 5.5830 5.9329 5.9329 6.1125 6.1125 6.2257 6.2257 6.6600 6.6600 11.9161 11.9161 14.3794 14.3794 14.5468 14.5468 16.1585 16.1585 k = 0.5000 0.5000 0.0610 ( 2380 PWs) bands (ev): -15.6033 -15.6033 -15.5080 -15.5080 -15.5045 -15.5045 -0.3717 -0.3717 0.4617 0.4617 0.7491 0.7491 1.8060 1.8060 1.8564 1.8564 1.8894 1.8894 3.0432 3.0432 3.0671 3.0671 4.0171 4.0171 4.0174 4.0174 4.1594 4.1594 4.1747 4.1747 4.3119 4.3119 5.3501 5.3501 5.5803 5.5803 5.9304 5.9304 6.1067 6.1067 6.2184 6.2184 6.6601 6.6601 11.9052 11.9052 14.3960 14.3960 14.5634 14.5634 16.1662 16.1662 k = 0.5000 0.5000 0.0732 ( 2372 PWs) bands (ev): -15.6016 -15.6016 -15.5079 -15.5079 -15.5044 -15.5044 -0.3756 -0.3756 0.4618 0.4618 0.7533 0.7533 1.7580 1.7580 1.8287 1.8287 1.8639 1.8639 3.0733 3.0733 3.0974 3.0974 4.0197 4.0197 4.0321 4.0321 4.1620 4.1620 4.1788 4.1788 4.3585 4.3585 5.3498 5.3498 5.5770 5.5770 5.9274 5.9274 6.0997 6.0997 6.2097 6.2097 6.6601 6.6601 11.8920 11.8920 14.4163 14.4163 14.5836 14.5836 16.1756 16.1756 k = 0.5000 0.5000 0.0854 ( 2380 PWs) bands (ev): -15.5996 -15.5996 -15.5077 -15.5077 -15.5042 -15.5042 -0.3803 -0.3803 0.4620 0.4620 0.7583 0.7583 1.7035 1.7035 1.7992 1.7992 1.8354 1.8354 3.1071 3.1071 3.1314 3.1314 4.0227 4.0227 4.0446 4.0446 4.1648 4.1648 4.1830 4.1830 4.4146 4.4146 5.3495 5.3495 5.5728 5.5728 5.9239 5.9239 6.0914 6.0914 6.1993 6.1993 6.6601 6.6601 11.8766 11.8766 14.4400 14.4400 14.6073 14.6073 16.1868 16.1868 k = 0.5000 0.5000 0.0976 ( 2364 PWs) bands (ev): -15.5974 -15.5974 -15.5075 -15.5075 -15.5040 -15.5040 -0.3858 -0.3858 0.4622 0.4622 0.7640 0.7640 1.6444 1.6444 1.7683 1.7683 1.8049 1.8049 3.1441 3.1441 3.1685 3.1685 4.0262 4.0262 4.0553 4.0553 4.1682 4.1682 4.1873 4.1873 4.4788 4.4788 5.3496 5.3496 5.5682 5.5682 5.9200 5.9200 6.0822 6.0822 6.1878 6.1878 6.6603 6.6603 11.8590 11.8590 14.4673 14.4673 14.6346 14.6346 16.1997 16.1997 k = 0.5000 0.5000 0.1098 ( 2372 PWs) bands (ev): -15.5949 -15.5949 -15.5073 -15.5073 -15.5038 -15.5038 -0.3922 -0.3922 0.4624 0.4624 0.7704 0.7704 1.5821 1.5821 1.7356 1.7356 1.7724 1.7724 3.1837 3.1837 3.2082 3.2082 4.0300 4.0300 4.0642 4.0642 4.1717 4.1717 4.1918 4.1918 4.5492 4.5492 5.3500 5.3500 5.5626 5.5626 5.9155 5.9155 6.0719 6.0719 6.1747 6.1747 6.6603 6.6603 11.8394 11.8394 14.4980 14.4980 14.6653 14.6653 16.2143 16.2143 k = 0.5000 0.5000 0.1220 ( 2364 PWs) bands (ev): -15.5921 -15.5921 -15.5070 -15.5070 -15.5035 -15.5035 -0.3995 -0.3995 0.4626 0.4626 0.7774 0.7774 1.5176 1.5176 1.7020 1.7020 1.7388 1.7388 3.2254 3.2254 3.2499 3.2499 4.0342 4.0342 4.0722 4.0722 4.1759 4.1759 4.1965 4.1965 4.6243 4.6243 5.3511 5.3511 5.5566 5.5566 5.9107 5.9107 6.0608 6.0608 6.1603 6.1603 6.6603 6.6603 11.8178 11.8178 14.5320 14.5320 14.6994 14.6994 16.2308 16.2308 k = 0.5000 0.5000 0.1341 ( 2372 PWs) bands (ev): -15.5891 -15.5891 -15.5068 -15.5068 -15.5032 -15.5032 -0.4077 -0.4077 0.4628 0.4628 0.7850 0.7850 1.4519 1.4519 1.6675 1.6675 1.7042 1.7042 3.2688 3.2688 3.2933 3.2933 4.0389 4.0389 4.0794 4.0794 4.1804 4.1804 4.2016 4.2016 4.7016 4.7016 5.3533 5.3533 5.5493 5.5493 5.9055 5.9055 6.0487 6.0487 6.1447 6.1447 6.6604 6.6604 11.7944 11.7944 14.5693 14.5693 14.7367 14.7367 16.2491 16.2491 k = 0.5000 0.5000 0.1463 ( 2372 PWs) bands (ev): -15.5859 -15.5859 -15.5065 -15.5065 -15.5030 -15.5030 -0.4170 -0.4170 0.4631 0.4631 0.7932 0.7932 1.3859 1.3859 1.6325 1.6325 1.6691 1.6691 3.3136 3.3136 3.3380 3.3380 4.0439 4.0439 4.0862 4.0862 4.1852 4.1852 4.2069 4.2069 4.7800 4.7800 5.3572 5.3572 5.5414 5.5414 5.8999 5.8999 6.0361 6.0361 6.1281 6.1281 6.6605 6.6605 11.7693 11.7693 14.6099 14.6099 14.7773 14.7773 16.2692 16.2692 k = 0.5000 0.5000 0.1585 ( 2364 PWs) bands (ev): -15.5825 -15.5825 -15.5062 -15.5062 -15.5027 -15.5027 -0.4272 -0.4272 0.4635 0.4635 0.8019 0.8019 1.3203 1.3203 1.5973 1.5973 1.6337 1.6337 3.3595 3.3595 3.3838 3.3838 4.0493 4.0493 4.0926 4.0926 4.1905 4.1905 4.2126 4.2126 4.8574 4.8574 5.3638 5.3638 5.5326 5.5326 5.8943 5.8943 6.0229 6.0229 6.1105 6.1105 6.6606 6.6606 11.7426 11.7426 14.6535 14.6535 14.8210 14.8210 16.2911 16.2911 k = 0.5000 0.5000 0.1707 ( 2356 PWs) bands (ev): -15.5789 -15.5789 -15.5059 -15.5059 -15.5023 -15.5023 -0.4386 -0.4386 0.4638 0.4638 0.8110 0.8110 1.2556 1.2556 1.5621 1.5621 1.5984 1.5984 3.4062 3.4062 3.4303 3.4303 4.0551 4.0551 4.0990 4.0990 4.1963 4.1963 4.2186 4.2186 4.9314 4.9314 5.3745 5.3745 5.5229 5.5229 5.8885 5.8885 6.0093 6.0093 6.0921 6.0921 6.6607 6.6607 11.7145 11.7145 14.7001 14.7001 14.8677 14.8677 16.3149 16.3149 k = 0.5000 0.5000 0.1829 ( 2360 PWs) bands (ev): -15.5752 -15.5752 -15.5056 -15.5056 -15.5020 -15.5020 -0.4511 -0.4511 0.4641 0.4641 0.8206 0.8206 1.1924 1.1924 1.5271 1.5271 1.5631 1.5631 3.4534 3.4534 3.4773 3.4773 4.0610 4.0610 4.1051 4.1051 4.2022 4.2022 4.2248 4.2248 4.9992 4.9992 5.3912 5.3912 5.5122 5.5122 5.8826 5.8826 5.9952 5.9952 6.0728 6.0728 6.6608 6.6608 11.6851 11.6851 14.7496 14.7496 14.9174 14.9174 16.3406 16.3406 k = 0.5000 0.5000 0.1951 ( 2360 PWs) bands (ev): -15.5713 -15.5713 -15.5053 -15.5053 -15.5017 -15.5017 -0.4647 -0.4647 0.4644 0.4644 0.8305 0.8305 1.1309 1.1309 1.4925 1.4925 1.5283 1.5283 3.5009 3.5009 3.5246 3.5246 4.0673 4.0673 4.1112 4.1112 4.2085 4.2085 4.2313 4.2313 5.0574 5.0574 5.4168 5.4168 5.5005 5.5005 5.8770 5.8770 5.9809 5.9809 6.0529 6.0529 6.6609 6.6609 11.6546 11.6546 14.8020 14.8020 14.9699 14.9699 16.3682 16.3682 k = 0.5000 0.5000 0.2073 ( 2360 PWs) bands (ev): -15.5673 -15.5673 -15.5049 -15.5049 -15.5013 -15.5013 -0.4794 -0.4794 0.4647 0.4647 0.8407 0.8407 1.0717 1.0717 1.4584 1.4584 1.4940 1.4940 3.5486 3.5486 3.5721 3.5721 4.0739 4.0739 4.1173 4.1173 4.2150 4.2150 4.2381 4.2381 5.1031 5.1031 5.4532 5.4532 5.4877 5.4877 5.8720 5.8720 5.9665 5.9665 6.0325 6.0325 6.6610 6.6610 11.6233 11.6233 14.8570 14.8570 15.0251 15.0251 16.3977 16.3977 k = 0.5000 0.5000 0.2195 ( 2360 PWs) bands (ev): -15.5633 -15.5633 -15.5046 -15.5046 -15.5010 -15.5010 -0.4953 -0.4953 0.4650 0.4650 0.8511 0.8511 1.0150 1.0150 1.4249 1.4249 1.4603 1.4603 3.5962 3.5962 3.6195 3.6195 4.0808 4.0808 4.1234 4.1234 4.2219 4.2219 4.2451 4.2451 5.1356 5.1356 5.4740 5.4740 5.4999 5.4999 5.8682 5.8682 5.9521 5.9521 6.0117 6.0117 6.6611 6.6611 11.5912 11.5912 14.9145 14.9145 15.0830 15.0830 16.4292 16.4292 k = 0.5000 0.5000 0.2317 ( 2368 PWs) bands (ev): -15.5591 -15.5591 -15.5042 -15.5042 -15.5006 -15.5006 -0.5123 -0.5123 0.4653 0.4653 0.8617 0.8617 0.9611 0.9611 1.3922 1.3922 1.4274 1.4274 3.6435 3.6435 3.6667 3.6667 4.0878 4.0878 4.1295 4.1295 4.2289 4.2289 4.2523 4.2523 5.1566 5.1566 5.4591 5.4591 5.5535 5.5535 5.8670 5.8670 5.9377 5.9377 5.9908 5.9908 6.6612 6.6612 11.5585 11.5585 14.9745 14.9745 15.1434 15.1434 16.4626 16.4626 k = 0.5000 0.5000 0.2439 ( 2356 PWs) bands (ev): -15.5549 -15.5549 -15.5038 -15.5038 -15.5002 -15.5002 -0.5304 -0.5304 0.4656 0.4656 0.8725 0.8725 0.9101 0.9101 1.3605 1.3605 1.3956 1.3956 3.6904 3.6904 3.7135 3.7135 4.0951 4.0951 4.1357 4.1357 4.2363 4.2363 4.2597 4.2597 5.1691 5.1691 5.4434 5.4434 5.6085 5.6085 5.8707 5.8707 5.9237 5.9237 5.9700 5.9700 6.6613 6.6613 11.5255 11.5255 15.0368 15.0368 15.2062 15.2062 16.4980 16.4980 k = 0.5000 0.5000 0.2561 ( 2356 PWs) bands (ev): -15.5507 -15.5507 -15.5035 -15.5035 -15.4999 -15.4999 -0.5494 -0.5494 0.4659 0.4659 0.8622 0.8622 0.8833 0.8833 1.3298 1.3298 1.3647 1.3647 3.7368 3.7368 3.7599 3.7599 4.1024 4.1024 4.1419 4.1419 4.2438 4.2438 4.2672 4.2672 5.1757 5.1757 5.4265 5.4265 5.6573 5.6573 5.8836 5.8836 5.9099 5.9099 5.9495 5.9495 6.6614 6.6614 11.4923 11.4923 15.1013 15.1013 15.2713 15.2713 16.5354 16.5354 k = 0.5000 0.5000 0.2683 ( 2372 PWs) bands (ev): -15.5466 -15.5466 -15.5031 -15.5031 -15.4995 -15.4995 -0.5693 -0.5693 0.4661 0.4661 0.8172 0.8172 0.8941 0.8941 1.3000 1.3000 1.3348 1.3348 3.7824 3.7824 3.8055 3.8055 4.1098 4.1098 4.1482 4.1482 4.2514 4.2514 4.2748 4.2748 5.1781 5.1781 5.4085 5.4085 5.6924 5.6924 5.8962 5.8962 5.9103 5.9103 5.9299 5.9299 6.6615 6.6615 11.4591 11.4591 15.1677 15.1677 15.3386 15.3386 16.5747 16.5747 k = 0.5000 0.5000 0.2805 ( 2372 PWs) bands (ev): -15.5424 -15.5424 -15.5028 -15.5028 -15.4991 -15.4991 -0.5899 -0.5899 0.4664 0.4664 0.7756 0.7756 0.9047 0.9047 1.2715 1.2715 1.3062 1.3062 3.8272 3.8272 3.8505 3.8505 4.1173 4.1173 4.1545 4.1545 4.2592 4.2592 4.2825 4.2825 5.1778 5.1778 5.3898 5.3898 5.7108 5.7108 5.8831 5.8831 5.9094 5.9094 5.9548 5.9548 6.6616 6.6616 11.4262 11.4262 15.2361 15.2361 15.4080 15.4080 16.6161 16.6161 k = 0.5000 0.5000 0.2927 ( 2368 PWs) bands (ev): -15.5383 -15.5383 -15.5024 -15.5024 -15.4988 -15.4988 -0.6110 -0.6110 0.4667 0.4667 0.7372 0.7372 0.9153 0.9153 1.2443 1.2443 1.2788 1.2788 3.8709 3.8709 3.8947 3.8947 4.1250 4.1250 4.1610 4.1610 4.2670 4.2670 4.2902 4.2902 5.1756 5.1756 5.3702 5.3702 5.7159 5.7159 5.8705 5.8705 5.8912 5.8912 6.0094 6.0094 6.6617 6.6617 11.3937 11.3937 15.3061 15.3061 15.4793 15.4793 16.6594 16.6594 k = 0.5000 0.5000 0.3049 ( 2368 PWs) bands (ev): -15.5343 -15.5343 -15.5021 -15.5021 -15.4984 -15.4984 -0.6326 -0.6326 0.4669 0.4669 0.7019 0.7019 0.9257 0.9257 1.2182 1.2182 1.2527 1.2527 3.9134 3.9134 3.9378 3.9378 4.1327 4.1327 4.1676 4.1676 4.2749 4.2749 4.2979 4.2979 5.1719 5.1719 5.3498 5.3498 5.7129 5.7129 5.8584 5.8584 5.8740 5.8740 6.0697 6.0697 6.6618 6.6618 11.3619 11.3619 15.3775 15.3775 15.5524 15.5524 16.7047 16.7047 k = 0.5000 0.5000 0.3171 ( 2368 PWs) bands (ev): -15.5304 -15.5304 -15.5017 -15.5017 -15.4981 -15.4981 -0.6543 -0.6543 0.4672 0.4672 0.6697 0.6697 0.9357 0.9357 1.1935 1.1935 1.2280 1.2280 3.9543 3.9543 3.9796 3.9796 4.1405 4.1405 4.1744 4.1744 4.2828 4.2828 4.3055 4.3055 5.1670 5.1670 5.3288 5.3288 5.7049 5.7049 5.8469 5.8469 5.8581 5.8581 6.1316 6.1316 6.6619 6.6619 11.3308 11.3308 15.4503 15.4503 15.6272 15.6272 16.7520 16.7520 k = 0.5000 0.5000 0.3293 ( 2368 PWs) bands (ev): -15.5266 -15.5266 -15.5013 -15.5013 -15.4978 -15.4978 -0.6761 -0.6761 0.4674 0.4674 0.6405 0.6405 0.9454 0.9454 1.1702 1.1702 1.2047 1.2047 3.9934 3.9934 4.0198 4.0198 4.1486 4.1486 4.1815 4.1815 4.2906 4.2906 4.3130 4.3130 5.1614 5.1614 5.3073 5.3073 5.6939 5.6939 5.8359 5.8359 5.8436 5.8436 6.1930 6.1930 6.6620 6.6620 11.3007 11.3007 15.5241 15.5241 15.7034 15.7034 16.8013 16.8013 k = 0.5000 0.5000 0.3415 ( 2368 PWs) bands (ev): -15.5230 -15.5230 -15.5010 -15.5010 -15.4974 -15.4974 -0.6975 -0.6975 0.4676 0.4676 0.6140 0.6140 0.9546 0.9546 1.1484 1.1484 1.1829 1.1829 4.0304 4.0304 4.0581 4.0581 4.1572 4.1572 4.1892 4.1892 4.2982 4.2982 4.3203 4.3203 5.1550 5.1550 5.2854 5.2854 5.6811 5.6811 5.8256 5.8256 5.8305 5.8305 6.2526 6.2526 6.6621 6.6621 11.2719 11.2719 15.5986 15.5986 15.7810 15.7810 16.7813 16.7813 k = 0.5000 0.5000 0.3537 ( 2368 PWs) bands (ev): -15.5196 -15.5196 -15.5007 -15.5007 -15.4971 -15.4971 -0.7184 -0.7184 0.4678 0.4678 0.5905 0.5905 0.9634 0.9634 1.1280 1.1280 1.1627 1.1627 4.0645 4.0645 4.0934 4.0934 4.1670 4.1670 4.1979 4.1979 4.3056 4.3056 4.3274 4.3274 5.1481 5.1481 5.2634 5.2634 5.6670 5.6670 5.8160 5.8160 5.8187 5.8187 6.3095 6.3095 6.6622 6.6622 11.2444 11.2444 15.6734 15.6734 15.8597 15.8597 16.7467 16.7467 k = 0.5000 0.5000 0.3659 ( 2368 PWs) bands (ev): -15.5164 -15.5164 -15.5003 -15.5003 -15.4969 -15.4969 -0.7387 -0.7387 0.4680 0.4680 0.5693 0.5693 0.9715 0.9715 1.1091 1.1091 1.1440 1.1440 4.0951 4.0951 4.1236 4.1236 4.1801 4.1801 4.2081 4.2081 4.3128 4.3128 4.3342 4.3342 5.1409 5.1409 5.2412 5.2412 5.6524 5.6524 5.8070 5.8070 5.8082 5.8082 6.3632 6.3632 6.6623 6.6623 11.2184 11.2184 15.7482 15.7482 15.9393 15.9393 16.7153 16.7153 k = 0.5000 0.5000 0.3780 ( 2372 PWs) bands (ev): -15.5134 -15.5134 -15.5000 -15.5000 -15.4966 -15.4966 -0.7579 -0.7579 0.4681 0.4681 0.5505 0.5505 0.9791 0.9791 1.0917 1.0917 1.1270 1.1270 4.1211 4.1211 4.1457 4.1457 4.1993 4.1993 4.2205 4.2205 4.3197 4.3197 4.3408 4.3408 5.1334 5.1334 5.2193 5.2193 5.6376 5.6376 5.7986 5.7986 5.7989 5.7989 6.4132 6.4132 6.6624 6.6624 11.1941 11.1941 15.8222 15.8222 16.0194 16.0194 16.6874 16.6874 k = 0.5000 0.5000 0.3902 ( 2372 PWs) bands (ev): -15.5107 -15.5107 -15.4996 -15.4996 -15.4963 -15.4963 -0.7760 -0.7760 0.4683 0.4683 0.5341 0.5341 0.9859 0.9859 1.0759 1.0759 1.1117 1.1117 4.1418 4.1418 4.1595 4.1595 4.2244 4.2244 4.2357 4.2357 4.3261 4.3261 4.3469 4.3469 5.1258 5.1258 5.1979 5.1979 5.6232 5.6232 5.7907 5.7907 5.7910 5.7910 6.4591 6.4591 6.6624 6.6624 11.1717 11.1717 15.8950 15.8950 16.0997 16.0997 16.6631 16.6631 k = 0.5000 0.5000 0.4024 ( 2372 PWs) bands (ev): -15.5083 -15.5083 -15.4992 -15.4992 -15.4961 -15.4961 -0.7928 -0.7928 0.4684 0.4684 0.5197 0.5197 0.9918 0.9918 1.0617 1.0617 1.0982 1.0982 4.1573 4.1573 4.1685 4.1685 4.2517 4.2517 4.2535 4.2535 4.3322 4.3322 4.3527 4.3527 5.1183 5.1183 5.1772 5.1772 5.6094 5.6094 5.7835 5.7835 5.7841 5.7841 6.5009 6.5009 6.6625 6.6625 11.1512 11.1512 15.9654 15.9654 16.1798 16.1798 16.6430 16.6430 k = 0.5000 0.5000 0.4146 ( 2372 PWs) bands (ev): -15.5062 -15.5062 -15.4987 -15.4987 -15.4959 -15.4959 -0.8080 -0.8080 0.4686 0.4686 0.5073 0.5073 0.9969 0.9969 1.0492 1.0492 1.0865 1.0865 4.1684 4.1684 4.1750 4.1750 4.2725 4.2725 4.2785 4.2785 4.3377 4.3377 4.3582 4.3582 5.1110 5.1110 5.1575 5.1575 5.5966 5.5966 5.7773 5.7773 5.7779 5.7779 6.5382 6.5382 6.6626 6.6626 11.1328 11.1328 16.0323 16.0323 16.2588 16.2588 16.6273 16.6273 k = 0.5000 0.5000 0.4268 ( 2372 PWs) bands (ev): -15.5046 -15.5046 -15.4982 -15.4982 -15.4957 -15.4957 -0.8215 -0.8215 0.4687 0.4687 0.4968 0.4968 1.0010 1.0010 1.0382 1.0382 1.0768 1.0768 4.1764 4.1764 4.1802 4.1802 4.2912 4.2912 4.3033 4.3033 4.3427 4.3427 4.3632 4.3632 5.1040 5.1040 5.1393 5.1393 5.5851 5.5851 5.7719 5.7719 5.7725 5.7725 6.5708 6.5708 6.6626 6.6626 11.1166 11.1166 16.0942 16.0942 16.3359 16.3359 16.6166 16.6166 k = 0.5000 0.5000 0.4390 ( 2356 PWs) bands (ev): -15.5033 -15.5033 -15.4975 -15.4975 -15.4956 -15.4956 -0.8332 -0.8332 0.4690 0.4690 0.4882 0.4882 1.0042 1.0042 1.0290 1.0290 1.0690 1.0690 4.1823 4.1823 4.1845 4.1845 4.3084 4.3084 4.3255 4.3255 4.3472 4.3472 4.3678 4.3678 5.0979 5.0979 5.1229 5.1229 5.5751 5.5751 5.7676 5.7676 5.7680 5.7680 6.5987 6.5987 6.6627 6.6627 11.1028 11.1028 16.1493 16.1493 16.4097 16.4097 16.6112 16.6112 k = 0.5000 0.5000 0.4512 ( 2356 PWs) bands (ev): -15.5024 -15.5024 -15.4968 -15.4968 -15.4955 -15.4955 -0.8429 -0.8429 0.4691 0.4691 0.4812 0.4812 1.0062 1.0062 1.0214 1.0214 1.0632 1.0632 4.1866 4.1866 4.1878 4.1878 4.3230 4.3230 4.3436 4.3436 4.3518 4.3518 4.3720 4.3720 5.0923 5.0923 5.1086 5.1086 5.5665 5.5665 5.7639 5.7639 5.7642 5.7642 6.6217 6.6217 6.6628 6.6628 11.0914 11.0914 16.1958 16.1958 16.4783 16.4783 16.6112 16.6112 k = 0.5000 0.5000 0.4634 ( 2348 PWs) bands (ev): -15.5018 -15.5018 -15.4962 -15.4962 -15.4953 -15.4953 -0.8506 -0.8506 0.4693 0.4693 0.4759 0.4759 1.0073 1.0073 1.0155 1.0155 1.0591 1.0591 4.1898 4.1898 4.1904 4.1904 4.3345 4.3345 4.3519 4.3519 4.3619 4.3619 4.3758 4.3758 5.0878 5.0878 5.0970 5.0970 5.5598 5.5598 5.7613 5.7613 5.7613 5.7613 6.6396 6.6396 6.6628 6.6628 11.0824 11.0824 16.2320 16.2320 16.5389 16.5389 16.6156 16.6156 k = 0.5000 0.5000 0.4756 ( 2340 PWs) bands (ev): -15.5014 -15.5014 -15.4957 -15.4957 -15.4953 -15.4953 -0.8561 -0.8561 0.4694 0.4694 0.4721 0.4721 1.0079 1.0079 1.0113 1.0113 1.0565 1.0565 4.1919 4.1919 4.1922 4.1922 4.3426 4.3426 4.3546 4.3546 4.3727 4.3727 4.3789 4.3789 5.0844 5.0844 5.0885 5.0885 5.5550 5.5550 5.7591 5.7591 5.7593 5.7593 6.6525 6.6525 6.6629 6.6629 11.0759 11.0759 16.2574 16.2574 16.5876 16.5876 16.6225 16.6225 k = 0.5000 0.5000 0.4878 ( 2320 PWs) bands (ev): -15.5012 -15.5012 -15.4953 -15.4953 -15.4952 -15.4952 -0.8594 -0.8594 0.4694 0.4694 0.4702 0.4702 1.0081 1.0081 1.0089 1.0089 1.0553 1.0553 4.1933 4.1933 4.1933 4.1933 4.3473 4.3473 4.3561 4.3561 4.3795 4.3795 4.3811 4.3811 5.0823 5.0823 5.0834 5.0834 5.5522 5.5522 5.7582 5.7582 5.7582 5.7582 6.6603 6.6603 6.6629 6.6629 11.0720 11.0720 16.2722 16.2722 16.6196 16.6196 16.6285 16.6285 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -15.5011 -15.5011 -15.4952 -15.4952 -15.4952 -15.4952 -0.8605 -0.8605 0.4694 0.4694 0.4694 0.4694 1.0081 1.0081 1.0081 1.0081 1.0548 1.0548 4.1937 4.1937 4.1937 4.1937 4.3488 4.3488 4.3565 4.3565 4.3818 4.3818 4.3818 4.3818 5.0816 5.0816 5.0816 5.0816 5.5512 5.5512 5.7578 5.7578 5.7578 5.7578 6.6629 6.6629 6.6629 6.6629 11.0707 11.0707 16.2771 16.2771 16.6309 16.6309 16.6309 16.6309 Writing output data file ZnAgF3.save init_run : 0.20s CPU 0.30s WALL ( 1 calls) electrons : 74.61s CPU 76.21s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 74.61s CPU 76.21s 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 : 0.03s CPU 0.03s WALL ( 315 calls) cegterg : 68.21s CPU 69.44s WALL ( 343 calls) Called by sum_band: Called by *egterg: h_psi : 31.54s CPU 32.46s WALL ( 5720 calls) s_psi : 2.34s CPU 2.28s WALL ( 5720 calls) g_psi : 0.13s CPU 0.10s WALL ( 5062 calls) cdiaghg : 31.71s CPU 32.18s WALL ( 5377 calls) cegterg:over : 2.91s CPU 2.93s WALL ( 5062 calls) cegterg:upda : 1.80s CPU 1.91s WALL ( 5062 calls) cegterg:last : 1.41s CPU 1.41s WALL ( 958 calls) cdiaghg:chol : 1.76s CPU 1.75s WALL ( 5377 calls) cdiaghg:inve : 1.11s CPU 1.07s WALL ( 5377 calls) cdiaghg:para : 2.04s CPU 2.03s WALL ( 10754 calls) Called by h_psi: h_psi:vloc : 26.46s CPU 27.19s WALL ( 5720 calls) h_psi:vnl : 4.99s CPU 5.18s WALL ( 5720 calls) add_vuspsi : 2.44s CPU 2.59s WALL ( 5720 calls) General routines calbec : 2.54s CPU 2.57s WALL ( 5720 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 24.49s CPU 25.21s WALL ( 585364 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.16s WALL ( 630 calls) Parallel routines fft_scatter : 12.03s CPU 12.35s WALL ( 585387 calls) PWSCF : 1m26.38s CPU 1m37.04s WALL This run was terminated on: 18:21:31 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=