Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47: 3 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: ./KHgF3.save/ file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 64 30 9 2304 762 123 Max 65 31 10 2307 781 126 Sum 2305 1101 333 82951 27609 4457 bravais-lattice index = 14 lattice parameter (alat) = 8.3336 a.u. unit-cell volume = 578.7618 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.333612 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 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. # 3 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hg 12.00 200.59000 Hg( 1.00) F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 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= 278 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0000000 0.0138889 -0.0000000), wk = 0.0035971 k( 3) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0035971 k( 4) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0035971 k( 5) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0035971 k( 6) = ( 0.0000000 0.0694444 -0.0000000), wk = 0.0035971 k( 7) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0035971 k( 8) = ( 0.0000000 0.0972222 -0.0000000), wk = 0.0035971 k( 9) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0035971 k( 10) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0035971 k( 11) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0035971 k( 12) = ( 0.0000000 0.1527778 -0.0000000), wk = 0.0035971 k( 13) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0035971 k( 14) = ( 0.0000000 0.1805556 -0.0000000), wk = 0.0035971 k( 15) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0035971 k( 16) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0035971 k( 17) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0035971 k( 18) = ( 0.0000000 0.2361111 -0.0000000), wk = 0.0035971 k( 19) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0035971 k( 20) = ( 0.0000000 0.2638889 -0.0000000), wk = 0.0035971 k( 21) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0035971 k( 22) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0035971 k( 23) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0035971 k( 24) = ( 0.0000000 0.3194444 -0.0000000), wk = 0.0035971 k( 25) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0035971 k( 26) = ( 0.0000000 0.3472222 -0.0000000), wk = 0.0035971 k( 27) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0035971 k( 28) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0035971 k( 29) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0035971 k( 30) = ( 0.0000000 0.4027778 -0.0000000), wk = 0.0035971 k( 31) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0035971 k( 32) = ( 0.0000000 0.4305556 -0.0000000), wk = 0.0035971 k( 33) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0035971 k( 34) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0035971 k( 35) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0035971 k( 36) = ( 0.0000000 0.4861111 -0.0000000), wk = 0.0035971 k( 37) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035971 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035971 k( 39) = ( 0.0138889 0.5000000 -0.0000000), wk = 0.0035971 k( 40) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0035971 k( 41) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0035971 k( 42) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0035971 k( 43) = ( 0.0694444 0.5000000 -0.0000000), wk = 0.0035971 k( 44) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0035971 k( 45) = ( 0.0972222 0.5000000 -0.0000000), wk = 0.0035971 k( 46) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0035971 k( 47) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0035971 k( 48) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0035971 k( 49) = ( 0.1527778 0.5000000 -0.0000000), wk = 0.0035971 k( 50) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0035971 k( 51) = ( 0.1805556 0.5000000 -0.0000000), wk = 0.0035971 k( 52) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0035971 k( 53) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0035971 k( 54) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0035971 k( 55) = ( 0.2361111 0.5000000 -0.0000000), wk = 0.0035971 k( 56) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0035971 k( 57) = ( 0.2638889 0.5000000 -0.0000000), wk = 0.0035971 k( 58) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0035971 k( 59) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0035971 k( 60) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0035971 k( 61) = ( 0.3194444 0.5000000 -0.0000000), wk = 0.0035971 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0035971 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0035971 k( 64) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0035971 k( 65) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0035971 k( 66) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0035971 k( 67) = ( 0.4027778 0.5000000 -0.0000000), wk = 0.0035971 k( 68) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0035971 k( 69) = ( 0.4305556 0.5000000 -0.0000000), wk = 0.0035971 k( 70) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0035971 k( 71) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0035971 k( 72) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0035971 k( 73) = ( 0.4861111 0.5000000 -0.0000000), wk = 0.0035971 k( 74) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035971 k( 75) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035971 k( 76) = ( 0.4901961 0.4901961 -0.0000000), wk = 0.0035971 k( 77) = ( 0.4803922 0.4803922 -0.0000000), wk = 0.0035971 k( 78) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0035971 k( 79) = ( 0.4607843 0.4607843 -0.0000000), wk = 0.0035971 k( 80) = ( 0.4509804 0.4509804 -0.0000000), wk = 0.0035971 k( 81) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0035971 k( 82) = ( 0.4313726 0.4313725 -0.0000000), wk = 0.0035971 k( 83) = ( 0.4215686 0.4215686 -0.0000000), wk = 0.0035971 k( 84) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0035971 k( 85) = ( 0.4019608 0.4019608 -0.0000000), wk = 0.0035971 k( 86) = ( 0.3921569 0.3921569 -0.0000000), wk = 0.0035971 k( 87) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0035971 k( 88) = ( 0.3725490 0.3725490 -0.0000000), wk = 0.0035971 k( 89) = ( 0.3627451 0.3627451 -0.0000000), wk = 0.0035971 k( 90) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0035971 k( 91) = ( 0.3431373 0.3431372 -0.0000000), wk = 0.0035971 k( 92) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0035971 k( 93) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0035971 k( 94) = ( 0.3137255 0.3137255 -0.0000000), wk = 0.0035971 k( 95) = ( 0.3039216 0.3039216 -0.0000000), wk = 0.0035971 k( 96) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0035971 k( 97) = ( 0.2843137 0.2843137 -0.0000000), wk = 0.0035971 k( 98) = ( 0.2745098 0.2745098 -0.0000000), wk = 0.0035971 k( 99) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0035971 k( 100) = ( 0.2549020 0.2549020 -0.0000000), wk = 0.0035971 k( 101) = ( 0.2450980 0.2450980 -0.0000000), wk = 0.0035971 k( 102) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0035971 k( 103) = ( 0.2254902 0.2254902 -0.0000000), wk = 0.0035971 k( 104) = ( 0.2156863 0.2156863 -0.0000000), wk = 0.0035971 k( 105) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0035971 k( 106) = ( 0.1960784 0.1960784 -0.0000000), wk = 0.0035971 k( 107) = ( 0.1862745 0.1862745 -0.0000000), wk = 0.0035971 k( 108) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0035971 k( 109) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0035971 k( 110) = ( 0.1568627 0.1568627 -0.0000000), wk = 0.0035971 k( 111) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0035971 k( 112) = ( 0.1372549 0.1372549 -0.0000000), wk = 0.0035971 k( 113) = ( 0.1274510 0.1274510 -0.0000000), wk = 0.0035971 k( 114) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0035971 k( 115) = ( 0.1078431 0.1078431 -0.0000000), wk = 0.0035971 k( 116) = ( 0.0980392 0.0980392 -0.0000000), wk = 0.0035971 k( 117) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0035971 k( 118) = ( 0.0784314 0.0784314 -0.0000000), wk = 0.0035971 k( 119) = ( 0.0686275 0.0686275 -0.0000000), wk = 0.0035971 k( 120) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0035971 k( 121) = ( 0.0490196 0.0490196 -0.0000000), wk = 0.0035971 k( 122) = ( 0.0392157 0.0392157 -0.0000000), wk = 0.0035971 k( 123) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0035971 k( 124) = ( 0.0196078 0.0196078 -0.0000000), wk = 0.0035971 k( 125) = ( 0.0098039 0.0098039 -0.0000000), wk = 0.0035971 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 128) = ( 0.0080645 0.0080645 0.0080645), wk = 0.0035971 k( 129) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0035971 k( 130) = ( 0.0241936 0.0241935 0.0241935), wk = 0.0035971 k( 131) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0035971 k( 132) = ( 0.0403226 0.0403226 0.0403226), wk = 0.0035971 k( 133) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0035971 k( 134) = ( 0.0564516 0.0564516 0.0564516), wk = 0.0035971 k( 135) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0035971 k( 136) = ( 0.0725806 0.0725806 0.0725806), wk = 0.0035971 k( 137) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0035971 k( 138) = ( 0.0887097 0.0887097 0.0887097), wk = 0.0035971 k( 139) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0035971 k( 140) = ( 0.1048387 0.1048387 0.1048387), wk = 0.0035971 k( 141) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0035971 k( 142) = ( 0.1209677 0.1209677 0.1209677), wk = 0.0035971 k( 143) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0035971 k( 144) = ( 0.1370968 0.1370968 0.1370968), wk = 0.0035971 k( 145) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0035971 k( 146) = ( 0.1532258 0.1532258 0.1532258), wk = 0.0035971 k( 147) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0035971 k( 148) = ( 0.1693548 0.1693548 0.1693548), wk = 0.0035971 k( 149) = ( 0.1774194 0.1774193 0.1774193), wk = 0.0035971 k( 150) = ( 0.1854839 0.1854839 0.1854839), wk = 0.0035971 k( 151) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0035971 k( 152) = ( 0.2016129 0.2016129 0.2016129), wk = 0.0035971 k( 153) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0035971 k( 154) = ( 0.2177419 0.2177419 0.2177419), wk = 0.0035971 k( 155) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0035971 k( 156) = ( 0.2338710 0.2338710 0.2338710), wk = 0.0035971 k( 157) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0035971 k( 158) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035971 k( 159) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0035971 k( 160) = ( 0.2661290 0.2661290 0.2661290), wk = 0.0035971 k( 161) = ( 0.2741936 0.2741936 0.2741935), wk = 0.0035971 k( 162) = ( 0.2822581 0.2822581 0.2822581), wk = 0.0035971 k( 163) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0035971 k( 164) = ( 0.2983871 0.2983871 0.2983871), wk = 0.0035971 k( 165) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0035971 k( 166) = ( 0.3145161 0.3145161 0.3145161), wk = 0.0035971 k( 167) = ( 0.3225807 0.3225806 0.3225806), wk = 0.0035971 k( 168) = ( 0.3306452 0.3306452 0.3306452), wk = 0.0035971 k( 169) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0035971 k( 170) = ( 0.3467742 0.3467742 0.3467742), wk = 0.0035971 k( 171) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0035971 k( 172) = ( 0.3629032 0.3629032 0.3629032), wk = 0.0035971 k( 173) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0035971 k( 174) = ( 0.3790323 0.3790323 0.3790323), wk = 0.0035971 k( 175) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0035971 k( 176) = ( 0.3951613 0.3951613 0.3951613), wk = 0.0035971 k( 177) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0035971 k( 178) = ( 0.4112903 0.4112903 0.4112903), wk = 0.0035971 k( 179) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0035971 k( 180) = ( 0.4274193 0.4274193 0.4274193), wk = 0.0035971 k( 181) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0035971 k( 182) = ( 0.4435484 0.4435484 0.4435484), wk = 0.0035971 k( 183) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0035971 k( 184) = ( 0.4596774 0.4596774 0.4596774), wk = 0.0035971 k( 185) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0035971 k( 186) = ( 0.4758064 0.4758064 0.4758064), wk = 0.0035971 k( 187) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0035971 k( 188) = ( 0.4919355 0.4919355 0.4919355), wk = 0.0035971 k( 189) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 190) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 191) = ( 0.4901961 0.5000000 0.4901961), wk = 0.0035971 k( 192) = ( 0.4803922 0.5000000 0.4803922), wk = 0.0035971 k( 193) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0035971 k( 194) = ( 0.4607843 0.5000000 0.4607843), wk = 0.0035971 k( 195) = ( 0.4509804 0.5000000 0.4509804), wk = 0.0035971 k( 196) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0035971 k( 197) = ( 0.4313726 0.5000000 0.4313725), wk = 0.0035971 k( 198) = ( 0.4215686 0.5000000 0.4215686), wk = 0.0035971 k( 199) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0035971 k( 200) = ( 0.4019608 0.5000000 0.4019608), wk = 0.0035971 k( 201) = ( 0.3921569 0.5000000 0.3921569), wk = 0.0035971 k( 202) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0035971 k( 203) = ( 0.3725490 0.5000000 0.3725490), wk = 0.0035971 k( 204) = ( 0.3627451 0.5000000 0.3627451), wk = 0.0035971 k( 205) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0035971 k( 206) = ( 0.3431373 0.5000000 0.3431372), wk = 0.0035971 k( 207) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0035971 k( 208) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0035971 k( 209) = ( 0.3137255 0.5000000 0.3137255), wk = 0.0035971 k( 210) = ( 0.3039216 0.5000000 0.3039216), wk = 0.0035971 k( 211) = ( 0.2941177 0.5000000 0.2941176), wk = 0.0035971 k( 212) = ( 0.2843137 0.5000000 0.2843137), wk = 0.0035971 k( 213) = ( 0.2745098 0.5000000 0.2745098), wk = 0.0035971 k( 214) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0035971 k( 215) = ( 0.2549020 0.5000000 0.2549020), wk = 0.0035971 k( 216) = ( 0.2450980 0.5000000 0.2450980), wk = 0.0035971 k( 217) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0035971 k( 218) = ( 0.2254902 0.5000000 0.2254902), wk = 0.0035971 k( 219) = ( 0.2156863 0.5000000 0.2156863), wk = 0.0035971 k( 220) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0035971 k( 221) = ( 0.1960784 0.5000000 0.1960784), wk = 0.0035971 k( 222) = ( 0.1862745 0.5000000 0.1862745), wk = 0.0035971 k( 223) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0035971 k( 224) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0035971 k( 225) = ( 0.1568627 0.5000000 0.1568627), wk = 0.0035971 k( 226) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0035971 k( 227) = ( 0.1372549 0.5000000 0.1372549), wk = 0.0035971 k( 228) = ( 0.1274510 0.5000000 0.1274510), wk = 0.0035971 k( 229) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0035971 k( 230) = ( 0.1078431 0.5000000 0.1078431), wk = 0.0035971 k( 231) = ( 0.0980392 0.5000000 0.0980392), wk = 0.0035971 k( 232) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0035971 k( 233) = ( 0.0784314 0.5000000 0.0784314), wk = 0.0035971 k( 234) = ( 0.0686275 0.5000000 0.0686274), wk = 0.0035971 k( 235) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0035971 k( 236) = ( 0.0490196 0.5000000 0.0490196), wk = 0.0035971 k( 237) = ( 0.0392157 0.5000000 0.0392157), wk = 0.0035971 k( 238) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0035971 k( 239) = ( 0.0196078 0.5000000 0.0196078), wk = 0.0035971 k( 240) = ( 0.0098039 0.5000000 0.0098039), wk = 0.0035971 k( 241) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035971 k( 242) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035971 k( 243) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0035971 k( 244) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0035971 k( 245) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0035971 k( 246) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0035971 k( 247) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0035971 k( 248) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0035971 k( 249) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0035971 k( 250) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0035971 k( 251) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0035971 k( 252) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0035971 k( 253) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0035971 k( 254) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0035971 k( 255) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0035971 k( 256) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0035971 k( 257) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0035971 k( 258) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0035971 k( 259) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0035971 k( 260) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035971 k( 261) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0035971 k( 262) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0035971 k( 263) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0035971 k( 264) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0035971 k( 265) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0035971 k( 266) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0035971 k( 267) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0035971 k( 268) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0035971 k( 269) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0035971 k( 270) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0035971 k( 271) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0035971 k( 272) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0035971 k( 273) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0035971 k( 274) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0035971 k( 275) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0035971 k( 276) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0035971 k( 277) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0035971 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 2) = ( 0.0000000 0.0138889 0.0000000), wk = 0.0035971 k( 3) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0035971 k( 4) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0035971 k( 5) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0035971 k( 6) = ( 0.0000000 0.0694444 0.0000000), wk = 0.0035971 k( 7) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0035971 k( 8) = ( 0.0000000 0.0972222 0.0000000), wk = 0.0035971 k( 9) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0035971 k( 10) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0035971 k( 11) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0035971 k( 12) = ( 0.0000000 0.1527778 0.0000000), wk = 0.0035971 k( 13) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0035971 k( 14) = ( 0.0000000 0.1805556 0.0000000), wk = 0.0035971 k( 15) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0035971 k( 16) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0035971 k( 17) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0035971 k( 18) = ( 0.0000000 0.2361111 0.0000000), wk = 0.0035971 k( 19) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0035971 k( 20) = ( 0.0000000 0.2638889 0.0000000), wk = 0.0035971 k( 21) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0035971 k( 22) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0035971 k( 23) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0035971 k( 24) = ( 0.0000000 0.3194444 0.0000000), wk = 0.0035971 k( 25) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0035971 k( 26) = ( 0.0000000 0.3472222 0.0000000), wk = 0.0035971 k( 27) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0035971 k( 28) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0035971 k( 29) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0035971 k( 30) = ( 0.0000000 0.4027778 0.0000000), wk = 0.0035971 k( 31) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0035971 k( 32) = ( 0.0000000 0.4305556 0.0000000), wk = 0.0035971 k( 33) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0035971 k( 34) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0035971 k( 35) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0035971 k( 36) = ( 0.0000000 0.4861111 0.0000000), wk = 0.0035971 k( 37) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035971 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035971 k( 39) = ( 0.0138889 0.5000000 0.0000000), wk = 0.0035971 k( 40) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0035971 k( 41) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0035971 k( 42) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0035971 k( 43) = ( 0.0694444 0.5000000 0.0000000), wk = 0.0035971 k( 44) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0035971 k( 45) = ( 0.0972222 0.5000000 0.0000000), wk = 0.0035971 k( 46) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0035971 k( 47) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0035971 k( 48) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0035971 k( 49) = ( 0.1527778 0.5000000 0.0000000), wk = 0.0035971 k( 50) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0035971 k( 51) = ( 0.1805556 0.5000000 0.0000000), wk = 0.0035971 k( 52) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0035971 k( 53) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0035971 k( 54) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0035971 k( 55) = ( 0.2361111 0.5000000 0.0000000), wk = 0.0035971 k( 56) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0035971 k( 57) = ( 0.2638889 0.5000000 0.0000000), wk = 0.0035971 k( 58) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0035971 k( 59) = ( 0.2916667 0.5000000 0.0000000), wk = 0.0035971 k( 60) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0035971 k( 61) = ( 0.3194444 0.5000000 0.0000000), wk = 0.0035971 k( 62) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0035971 k( 63) = ( 0.3472222 0.5000000 -0.0000000), wk = 0.0035971 k( 64) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0035971 k( 65) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0035971 k( 66) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0035971 k( 67) = ( 0.4027778 0.5000000 0.0000000), wk = 0.0035971 k( 68) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0035971 k( 69) = ( 0.4305556 0.5000000 0.0000000), wk = 0.0035971 k( 70) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0035971 k( 71) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0035971 k( 72) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0035971 k( 73) = ( 0.4861111 0.5000000 0.0000000), wk = 0.0035971 k( 74) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035971 k( 75) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035971 k( 76) = ( 0.4901961 0.4901961 0.0000000), wk = 0.0035971 k( 77) = ( 0.4803922 0.4803922 0.0000000), wk = 0.0035971 k( 78) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0035971 k( 79) = ( 0.4607843 0.4607843 0.0000000), wk = 0.0035971 k( 80) = ( 0.4509804 0.4509804 0.0000000), wk = 0.0035971 k( 81) = ( 0.4411765 0.4411765 0.0000000), wk = 0.0035971 k( 82) = ( 0.4313726 0.4313726 0.0000000), wk = 0.0035971 k( 83) = ( 0.4215686 0.4215686 0.0000000), wk = 0.0035971 k( 84) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0035971 k( 85) = ( 0.4019608 0.4019608 0.0000000), wk = 0.0035971 k( 86) = ( 0.3921569 0.3921569 0.0000000), wk = 0.0035971 k( 87) = ( 0.3823529 0.3823529 0.0000000), wk = 0.0035971 k( 88) = ( 0.3725490 0.3725490 0.0000000), wk = 0.0035971 k( 89) = ( 0.3627451 0.3627451 0.0000000), wk = 0.0035971 k( 90) = ( 0.3529412 0.3529412 0.0000000), wk = 0.0035971 k( 91) = ( 0.3431373 0.3431373 0.0000000), wk = 0.0035971 k( 92) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0035971 k( 93) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0035971 k( 94) = ( 0.3137255 0.3137255 0.0000000), wk = 0.0035971 k( 95) = ( 0.3039216 0.3039216 0.0000000), wk = 0.0035971 k( 96) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0035971 k( 97) = ( 0.2843137 0.2843137 0.0000000), wk = 0.0035971 k( 98) = ( 0.2745098 0.2745098 0.0000000), wk = 0.0035971 k( 99) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0035971 k( 100) = ( 0.2549020 0.2549020 0.0000000), wk = 0.0035971 k( 101) = ( 0.2450980 0.2450980 0.0000000), wk = 0.0035971 k( 102) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0035971 k( 103) = ( 0.2254902 0.2254902 0.0000000), wk = 0.0035971 k( 104) = ( 0.2156863 0.2156863 0.0000000), wk = 0.0035971 k( 105) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0035971 k( 106) = ( 0.1960784 0.1960784 0.0000000), wk = 0.0035971 k( 107) = ( 0.1862745 0.1862745 0.0000000), wk = 0.0035971 k( 108) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0035971 k( 109) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0035971 k( 110) = ( 0.1568627 0.1568627 0.0000000), wk = 0.0035971 k( 111) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0035971 k( 112) = ( 0.1372549 0.1372549 0.0000000), wk = 0.0035971 k( 113) = ( 0.1274510 0.1274510 0.0000000), wk = 0.0035971 k( 114) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0035971 k( 115) = ( 0.1078431 0.1078431 0.0000000), wk = 0.0035971 k( 116) = ( 0.0980392 0.0980392 0.0000000), wk = 0.0035971 k( 117) = ( 0.0882353 0.0882353 0.0000000), wk = 0.0035971 k( 118) = ( 0.0784314 0.0784314 0.0000000), wk = 0.0035971 k( 119) = ( 0.0686275 0.0686275 0.0000000), wk = 0.0035971 k( 120) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0035971 k( 121) = ( 0.0490196 0.0490196 0.0000000), wk = 0.0035971 k( 122) = ( 0.0392157 0.0392157 0.0000000), wk = 0.0035971 k( 123) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0035971 k( 124) = ( 0.0196078 0.0196078 0.0000000), wk = 0.0035971 k( 125) = ( 0.0098039 0.0098039 0.0000000), wk = 0.0035971 k( 126) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 127) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035971 k( 128) = ( 0.0080645 0.0080645 0.0080645), wk = 0.0035971 k( 129) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0035971 k( 130) = ( 0.0241936 0.0241936 0.0241936), wk = 0.0035971 k( 131) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0035971 k( 132) = ( 0.0403226 0.0403226 0.0403226), wk = 0.0035971 k( 133) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0035971 k( 134) = ( 0.0564516 0.0564516 0.0564516), wk = 0.0035971 k( 135) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0035971 k( 136) = ( 0.0725806 0.0725806 0.0725806), wk = 0.0035971 k( 137) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0035971 k( 138) = ( 0.0887097 0.0887097 0.0887097), wk = 0.0035971 k( 139) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0035971 k( 140) = ( 0.1048387 0.1048387 0.1048387), wk = 0.0035971 k( 141) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0035971 k( 142) = ( 0.1209677 0.1209677 0.1209677), wk = 0.0035971 k( 143) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0035971 k( 144) = ( 0.1370968 0.1370968 0.1370968), wk = 0.0035971 k( 145) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0035971 k( 146) = ( 0.1532258 0.1532258 0.1532258), wk = 0.0035971 k( 147) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0035971 k( 148) = ( 0.1693548 0.1693548 0.1693548), wk = 0.0035971 k( 149) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0035971 k( 150) = ( 0.1854839 0.1854839 0.1854839), wk = 0.0035971 k( 151) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0035971 k( 152) = ( 0.2016129 0.2016129 0.2016129), wk = 0.0035971 k( 153) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0035971 k( 154) = ( 0.2177419 0.2177419 0.2177419), wk = 0.0035971 k( 155) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0035971 k( 156) = ( 0.2338710 0.2338710 0.2338710), wk = 0.0035971 k( 157) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0035971 k( 158) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0035971 k( 159) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0035971 k( 160) = ( 0.2661290 0.2661290 0.2661290), wk = 0.0035971 k( 161) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0035971 k( 162) = ( 0.2822581 0.2822581 0.2822581), wk = 0.0035971 k( 163) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0035971 k( 164) = ( 0.2983871 0.2983871 0.2983871), wk = 0.0035971 k( 165) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0035971 k( 166) = ( 0.3145161 0.3145161 0.3145161), wk = 0.0035971 k( 167) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0035971 k( 168) = ( 0.3306452 0.3306452 0.3306452), wk = 0.0035971 k( 169) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0035971 k( 170) = ( 0.3467742 0.3467742 0.3467742), wk = 0.0035971 k( 171) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0035971 k( 172) = ( 0.3629032 0.3629032 0.3629032), wk = 0.0035971 k( 173) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0035971 k( 174) = ( 0.3790323 0.3790323 0.3790323), wk = 0.0035971 k( 175) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0035971 k( 176) = ( 0.3951613 0.3951613 0.3951613), wk = 0.0035971 k( 177) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0035971 k( 178) = ( 0.4112903 0.4112903 0.4112903), wk = 0.0035971 k( 179) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0035971 k( 180) = ( 0.4274193 0.4274193 0.4274193), wk = 0.0035971 k( 181) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0035971 k( 182) = ( 0.4435484 0.4435484 0.4435484), wk = 0.0035971 k( 183) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0035971 k( 184) = ( 0.4596774 0.4596774 0.4596774), wk = 0.0035971 k( 185) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0035971 k( 186) = ( 0.4758064 0.4758064 0.4758064), wk = 0.0035971 k( 187) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0035971 k( 188) = ( 0.4919355 0.4919355 0.4919355), wk = 0.0035971 k( 189) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 190) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 k( 191) = ( 0.4901961 0.5000000 0.4901961), wk = 0.0035971 k( 192) = ( 0.4803922 0.5000000 0.4803922), wk = 0.0035971 k( 193) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0035971 k( 194) = ( 0.4607843 0.5000000 0.4607843), wk = 0.0035971 k( 195) = ( 0.4509804 0.5000000 0.4509804), wk = 0.0035971 k( 196) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0035971 k( 197) = ( 0.4313726 0.5000000 0.4313726), wk = 0.0035971 k( 198) = ( 0.4215686 0.5000000 0.4215686), wk = 0.0035971 k( 199) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0035971 k( 200) = ( 0.4019608 0.5000000 0.4019608), wk = 0.0035971 k( 201) = ( 0.3921569 0.5000000 0.3921569), wk = 0.0035971 k( 202) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0035971 k( 203) = ( 0.3725490 0.5000000 0.3725490), wk = 0.0035971 k( 204) = ( 0.3627451 0.5000000 0.3627451), wk = 0.0035971 k( 205) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0035971 k( 206) = ( 0.3431373 0.5000000 0.3431373), wk = 0.0035971 k( 207) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0035971 k( 208) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0035971 k( 209) = ( 0.3137255 0.5000000 0.3137255), wk = 0.0035971 k( 210) = ( 0.3039216 0.5000000 0.3039216), wk = 0.0035971 k( 211) = ( 0.2941177 0.5000000 0.2941177), wk = 0.0035971 k( 212) = ( 0.2843137 0.5000000 0.2843137), wk = 0.0035971 k( 213) = ( 0.2745098 0.5000000 0.2745098), wk = 0.0035971 k( 214) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0035971 k( 215) = ( 0.2549020 0.5000000 0.2549020), wk = 0.0035971 k( 216) = ( 0.2450980 0.5000000 0.2450980), wk = 0.0035971 k( 217) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0035971 k( 218) = ( 0.2254902 0.5000000 0.2254902), wk = 0.0035971 k( 219) = ( 0.2156863 0.5000000 0.2156863), wk = 0.0035971 k( 220) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0035971 k( 221) = ( 0.1960784 0.5000000 0.1960784), wk = 0.0035971 k( 222) = ( 0.1862745 0.5000000 0.1862745), wk = 0.0035971 k( 223) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0035971 k( 224) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0035971 k( 225) = ( 0.1568627 0.5000000 0.1568627), wk = 0.0035971 k( 226) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0035971 k( 227) = ( 0.1372549 0.5000000 0.1372549), wk = 0.0035971 k( 228) = ( 0.1274510 0.5000000 0.1274510), wk = 0.0035971 k( 229) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0035971 k( 230) = ( 0.1078431 0.5000000 0.1078431), wk = 0.0035971 k( 231) = ( 0.0980392 0.5000000 0.0980392), wk = 0.0035971 k( 232) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0035971 k( 233) = ( 0.0784314 0.5000000 0.0784314), wk = 0.0035971 k( 234) = ( 0.0686275 0.5000000 0.0686275), wk = 0.0035971 k( 235) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0035971 k( 236) = ( 0.0490196 0.5000000 0.0490196), wk = 0.0035971 k( 237) = ( 0.0392157 0.5000000 0.0392157), wk = 0.0035971 k( 238) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0035971 k( 239) = ( 0.0196078 0.5000000 0.0196078), wk = 0.0035971 k( 240) = ( 0.0098039 0.5000000 0.0098039), wk = 0.0035971 k( 241) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035971 k( 242) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035971 k( 243) = ( 0.5000000 0.5000000 0.0138889), wk = 0.0035971 k( 244) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0035971 k( 245) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0035971 k( 246) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0035971 k( 247) = ( 0.5000000 0.5000000 0.0694444), wk = 0.0035971 k( 248) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0035971 k( 249) = ( 0.5000000 0.5000000 0.0972222), wk = 0.0035971 k( 250) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0035971 k( 251) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0035971 k( 252) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0035971 k( 253) = ( 0.5000000 0.5000000 0.1527778), wk = 0.0035971 k( 254) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0035971 k( 255) = ( 0.5000000 0.5000000 0.1805556), wk = 0.0035971 k( 256) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0035971 k( 257) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0035971 k( 258) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0035971 k( 259) = ( 0.5000000 0.5000000 0.2361111), wk = 0.0035971 k( 260) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0035971 k( 261) = ( 0.5000000 0.5000000 0.2638889), wk = 0.0035971 k( 262) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0035971 k( 263) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0035971 k( 264) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0035971 k( 265) = ( 0.5000000 0.5000000 0.3194444), wk = 0.0035971 k( 266) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0035971 k( 267) = ( 0.5000000 0.5000000 0.3472222), wk = 0.0035971 k( 268) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0035971 k( 269) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0035971 k( 270) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0035971 k( 271) = ( 0.5000000 0.5000000 0.4027778), wk = 0.0035971 k( 272) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0035971 k( 273) = ( 0.5000000 0.5000000 0.4305556), wk = 0.0035971 k( 274) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0035971 k( 275) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0035971 k( 276) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0035971 k( 277) = ( 0.5000000 0.5000000 0.4861111), wk = 0.0035971 k( 278) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035971 Dense grid: 82951 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 27609 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 210, 50) NL pseudopotentials 0.18 Mb ( 105, 110) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2306) G-vector shells 0.00 Mb ( 472) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 210, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 110, 2, 50) The potential is recalculated from file : ./KHgF3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.6 secs Computing kpt #: 3 total cpu time spent up to now is 4.0 secs Computing kpt #: 4 total cpu time spent up to now is 4.5 secs Computing kpt #: 5 total cpu time spent up to now is 4.9 secs Computing kpt #: 6 total cpu time spent up to now is 5.4 secs Computing kpt #: 7 total cpu time spent up to now is 5.8 secs Computing kpt #: 8 total cpu time spent up to now is 6.2 secs Computing kpt #: 9 total cpu time spent up to now is 6.7 secs Computing kpt #: 10 total cpu time spent up to now is 7.1 secs Computing kpt #: 11 total cpu time spent up to now is 7.5 secs Computing kpt #: 12 total cpu time spent up to now is 7.9 secs Computing kpt #: 13 total cpu time spent up to now is 8.3 secs Computing kpt #: 14 total cpu time spent up to now is 8.7 secs Computing kpt #: 15 total cpu time spent up to now is 9.2 secs Computing kpt #: 16 total cpu time spent up to now is 9.6 secs Computing kpt #: 17 total cpu time spent up to now is 10.0 secs Computing kpt #: 18 total cpu time spent up to now is 10.4 secs Computing kpt #: 19 total cpu time spent up to now is 10.8 secs Computing kpt #: 20 total cpu time spent up to now is 11.2 secs Computing kpt #: 21 total cpu time spent up to now is 11.7 secs Computing kpt #: 22 total cpu time spent up to now is 12.1 secs Computing kpt #: 23 total cpu time spent up to now is 12.5 secs Computing kpt #: 24 total cpu time spent up to now is 12.9 secs Computing kpt #: 25 total cpu time spent up to now is 13.5 secs Computing kpt #: 26 total cpu time spent up to now is 13.9 secs Computing kpt #: 27 total cpu time spent up to now is 14.4 secs Computing kpt #: 28 total cpu time spent up to now is 14.9 secs Computing kpt #: 29 total cpu time spent up to now is 15.5 secs Computing kpt #: 30 total cpu time spent up to now is 16.0 secs Computing kpt #: 31 total cpu time spent up to now is 16.4 secs Computing kpt #: 32 total cpu time spent up to now is 16.8 secs Computing kpt #: 33 total cpu time spent up to now is 17.3 secs Computing kpt #: 34 total cpu time spent up to now is 17.7 secs Computing kpt #: 35 total cpu time spent up to now is 18.1 secs Computing kpt #: 36 total cpu time spent up to now is 18.5 secs Computing kpt #: 37 total cpu time spent up to now is 18.9 secs Computing kpt #: 38 total cpu time spent up to now is 19.3 secs Computing kpt #: 39 total cpu time spent up to now is 19.7 secs Computing kpt #: 40 total cpu time spent up to now is 20.3 secs Computing kpt #: 41 total cpu time spent up to now is 20.7 secs Computing kpt #: 42 total cpu time spent up to now is 21.3 secs Computing kpt #: 43 total cpu time spent up to now is 22.0 secs Computing kpt #: 44 total cpu time spent up to now is 22.5 secs Computing kpt #: 45 total cpu time spent up to now is 23.1 secs Computing kpt #: 46 total cpu time spent up to now is 23.7 secs Computing kpt #: 47 total cpu time spent up to now is 24.2 secs Computing kpt #: 48 total cpu time spent up to now is 24.7 secs Computing kpt #: 49 total cpu time spent up to now is 25.3 secs Computing kpt #: 50 total cpu time spent up to now is 25.8 secs Computing kpt #: 51 total cpu time spent up to now is 26.3 secs Computing kpt #: 52 total cpu time spent up to now is 26.8 secs Computing kpt #: 53 total cpu time spent up to now is 27.3 secs Computing kpt #: 54 total cpu time spent up to now is 27.9 secs Computing kpt #: 55 total cpu time spent up to now is 28.4 secs Computing kpt #: 56 total cpu time spent up to now is 28.9 secs Computing kpt #: 57 total cpu time spent up to now is 29.4 secs Computing kpt #: 58 total cpu time spent up to now is 29.9 secs Computing kpt #: 59 total cpu time spent up to now is 30.4 secs Computing kpt #: 60 total cpu time spent up to now is 30.9 secs Computing kpt #: 61 total cpu time spent up to now is 31.5 secs Computing kpt #: 62 total cpu time spent up to now is 32.0 secs Computing kpt #: 63 total cpu time spent up to now is 32.5 secs Computing kpt #: 64 total cpu time spent up to now is 32.9 secs Computing kpt #: 65 total cpu time spent up to now is 33.4 secs Computing kpt #: 66 total cpu time spent up to now is 33.9 secs Computing kpt #: 67 total cpu time spent up to now is 34.3 secs Computing kpt #: 68 total cpu time spent up to now is 34.8 secs Computing kpt #: 69 total cpu time spent up to now is 35.2 secs Computing kpt #: 70 total cpu time spent up to now is 35.6 secs Computing kpt #: 71 total cpu time spent up to now is 36.0 secs Computing kpt #: 72 total cpu time spent up to now is 36.4 secs Computing kpt #: 73 total cpu time spent up to now is 36.8 secs Computing kpt #: 74 total cpu time spent up to now is 37.2 secs Computing kpt #: 75 total cpu time spent up to now is 37.6 secs Computing kpt #: 76 total cpu time spent up to now is 38.0 secs Computing kpt #: 77 total cpu time spent up to now is 38.4 secs Computing kpt #: 78 total cpu time spent up to now is 38.8 secs Computing kpt #: 79 total cpu time spent up to now is 39.2 secs Computing kpt #: 80 total cpu time spent up to now is 39.6 secs Computing kpt #: 81 total cpu time spent up to now is 40.1 secs Computing kpt #: 82 total cpu time spent up to now is 40.5 secs Computing kpt #: 83 total cpu time spent up to now is 41.0 secs Computing kpt #: 84 total cpu time spent up to now is 41.5 secs Computing kpt #: 85 total cpu time spent up to now is 41.9 secs Computing kpt #: 86 total cpu time spent up to now is 42.5 secs Computing kpt #: 87 total cpu time spent up to now is 43.0 secs Computing kpt #: 88 total cpu time spent up to now is 43.6 secs Computing kpt #: 89 total cpu time spent up to now is 44.1 secs Computing kpt #: 90 total cpu time spent up to now is 44.6 secs Computing kpt #: 91 total cpu time spent up to now is 45.1 secs Computing kpt #: 92 total cpu time spent up to now is 45.6 secs Computing kpt #: 93 total cpu time spent up to now is 46.2 secs Computing kpt #: 94 total cpu time spent up to now is 46.7 secs Computing kpt #: 95 total cpu time spent up to now is 47.2 secs Computing kpt #: 96 total cpu time spent up to now is 47.8 secs Computing kpt #: 97 total cpu time spent up to now is 48.3 secs Computing kpt #: 98 total cpu time spent up to now is 48.8 secs Computing kpt #: 99 total cpu time spent up to now is 49.3 secs Computing kpt #: 100 total cpu time spent up to now is 49.8 secs Computing kpt #: 101 total cpu time spent up to now is 50.3 secs Computing kpt #: 102 total cpu time spent up to now is 50.8 secs Computing kpt #: 103 total cpu time spent up to now is 51.3 secs Computing kpt #: 104 total cpu time spent up to now is 51.7 secs Computing kpt #: 105 total cpu time spent up to now is 52.2 secs Computing kpt #: 106 total cpu time spent up to now is 52.7 secs Computing kpt #: 107 total cpu time spent up to now is 53.1 secs Computing kpt #: 108 total cpu time spent up to now is 53.6 secs Computing kpt #: 109 total cpu time spent up to now is 54.0 secs Computing kpt #: 110 total cpu time spent up to now is 54.5 secs Computing kpt #: 111 total cpu time spent up to now is 55.0 secs Computing kpt #: 112 total cpu time spent up to now is 55.4 secs Computing kpt #: 113 total cpu time spent up to now is 55.9 secs Computing kpt #: 114 total cpu time spent up to now is 56.3 secs Computing kpt #: 115 total cpu time spent up to now is 57.0 secs Computing kpt #: 116 total cpu time spent up to now is 57.5 secs Computing kpt #: 117 total cpu time spent up to now is 57.9 secs Computing kpt #: 118 total cpu time spent up to now is 58.3 secs Computing kpt #: 119 total cpu time spent up to now is 58.8 secs Computing kpt #: 120 total cpu time spent up to now is 59.2 secs Computing kpt #: 121 total cpu time spent up to now is 59.6 secs Computing kpt #: 122 total cpu time spent up to now is 60.1 secs Computing kpt #: 123 total cpu time spent up to now is 60.5 secs Computing kpt #: 124 total cpu time spent up to now is 60.9 secs Computing kpt #: 125 total cpu time spent up to now is 61.3 secs Computing kpt #: 126 total cpu time spent up to now is 61.8 secs Computing kpt #: 127 total cpu time spent up to now is 62.2 secs Computing kpt #: 128 total cpu time spent up to now is 62.6 secs Computing kpt #: 129 total cpu time spent up to now is 63.0 secs Computing kpt #: 130 total cpu time spent up to now is 63.5 secs Computing kpt #: 131 total cpu time spent up to now is 63.9 secs Computing kpt #: 132 total cpu time spent up to now is 64.3 secs Computing kpt #: 133 total cpu time spent up to now is 64.8 secs Computing kpt #: 134 total cpu time spent up to now is 65.2 secs Computing kpt #: 135 total cpu time spent up to now is 65.6 secs Computing kpt #: 136 total cpu time spent up to now is 66.0 secs Computing kpt #: 137 total cpu time spent up to now is 66.4 secs Computing kpt #: 138 total cpu time spent up to now is 66.9 secs Computing kpt #: 139 total cpu time spent up to now is 67.3 secs Computing kpt #: 140 total cpu time spent up to now is 67.8 secs Computing kpt #: 141 total cpu time spent up to now is 68.2 secs Computing kpt #: 142 total cpu time spent up to now is 68.7 secs Computing kpt #: 143 total cpu time spent up to now is 69.1 secs Computing kpt #: 144 total cpu time spent up to now is 69.5 secs Computing kpt #: 145 total cpu time spent up to now is 70.0 secs Computing kpt #: 146 total cpu time spent up to now is 70.4 secs Computing kpt #: 147 total cpu time spent up to now is 70.9 secs Computing kpt #: 148 total cpu time spent up to now is 71.3 secs Computing kpt #: 149 total cpu time spent up to now is 71.8 secs Computing kpt #: 150 total cpu time spent up to now is 72.3 secs Computing kpt #: 151 total cpu time spent up to now is 72.7 secs Computing kpt #: 152 total cpu time spent up to now is 73.2 secs Computing kpt #: 153 total cpu time spent up to now is 73.6 secs Computing kpt #: 154 total cpu time spent up to now is 74.1 secs Computing kpt #: 155 total cpu time spent up to now is 74.6 secs Computing kpt #: 156 total cpu time spent up to now is 75.0 secs Computing kpt #: 157 total cpu time spent up to now is 75.5 secs Computing kpt #: 158 total cpu time spent up to now is 75.9 secs Computing kpt #: 159 total cpu time spent up to now is 76.4 secs Computing kpt #: 160 total cpu time spent up to now is 76.8 secs Computing kpt #: 161 total cpu time spent up to now is 77.2 secs Computing kpt #: 162 total cpu time spent up to now is 77.7 secs Computing kpt #: 163 total cpu time spent up to now is 78.1 secs Computing kpt #: 164 total cpu time spent up to now is 78.5 secs Computing kpt #: 165 total cpu time spent up to now is 79.0 secs Computing kpt #: 166 total cpu time spent up to now is 79.4 secs Computing kpt #: 167 total cpu time spent up to now is 79.8 secs Computing kpt #: 168 total cpu time spent up to now is 80.2 secs Computing kpt #: 169 total cpu time spent up to now is 80.6 secs Computing kpt #: 170 total cpu time spent up to now is 81.0 secs Computing kpt #: 171 total cpu time spent up to now is 81.4 secs Computing kpt #: 172 total cpu time spent up to now is 81.8 secs Computing kpt #: 173 total cpu time spent up to now is 82.2 secs Computing kpt #: 174 total cpu time spent up to now is 82.6 secs Computing kpt #: 175 total cpu time spent up to now is 82.9 secs Computing kpt #: 176 total cpu time spent up to now is 83.3 secs Computing kpt #: 177 total cpu time spent up to now is 83.7 secs Computing kpt #: 178 total cpu time spent up to now is 84.1 secs Computing kpt #: 179 total cpu time spent up to now is 84.5 secs Computing kpt #: 180 total cpu time spent up to now is 84.9 secs Computing kpt #: 181 total cpu time spent up to now is 85.2 secs Computing kpt #: 182 total cpu time spent up to now is 85.6 secs Computing kpt #: 183 total cpu time spent up to now is 86.0 secs Computing kpt #: 184 total cpu time spent up to now is 86.4 secs Computing kpt #: 185 total cpu time spent up to now is 86.7 secs Computing kpt #: 186 total cpu time spent up to now is 87.1 secs Computing kpt #: 187 total cpu time spent up to now is 87.5 secs Computing kpt #: 188 total cpu time spent up to now is 87.9 secs Computing kpt #: 189 total cpu time spent up to now is 88.2 secs Computing kpt #: 190 total cpu time spent up to now is 88.6 secs Computing kpt #: 191 total cpu time spent up to now is 89.0 secs Computing kpt #: 192 total cpu time spent up to now is 89.3 secs Computing kpt #: 193 total cpu time spent up to now is 89.7 secs Computing kpt #: 194 total cpu time spent up to now is 90.1 secs Computing kpt #: 195 total cpu time spent up to now is 90.4 secs Computing kpt #: 196 total cpu time spent up to now is 90.8 secs Computing kpt #: 197 total cpu time spent up to now is 91.2 secs Computing kpt #: 198 total cpu time spent up to now is 91.6 secs Computing kpt #: 199 total cpu time spent up to now is 92.0 secs Computing kpt #: 200 total cpu time spent up to now is 92.3 secs Computing kpt #: 201 total cpu time spent up to now is 92.7 secs Computing kpt #: 202 total cpu time spent up to now is 93.1 secs Computing kpt #: 203 total cpu time spent up to now is 93.5 secs Computing kpt #: 204 total cpu time spent up to now is 93.9 secs Computing kpt #: 205 total cpu time spent up to now is 94.3 secs Computing kpt #: 206 total cpu time spent up to now is 94.7 secs Computing kpt #: 207 total cpu time spent up to now is 95.1 secs Computing kpt #: 208 total cpu time spent up to now is 95.5 secs Computing kpt #: 209 total cpu time spent up to now is 95.9 secs Computing kpt #: 210 total cpu time spent up to now is 96.4 secs Computing kpt #: 211 total cpu time spent up to now is 96.9 secs Computing kpt #: 212 total cpu time spent up to now is 97.4 secs Computing kpt #: 213 total cpu time spent up to now is 97.9 secs Computing kpt #: 214 total cpu time spent up to now is 98.5 secs Computing kpt #: 215 total cpu time spent up to now is 98.9 secs Computing kpt #: 216 total cpu time spent up to now is 99.8 secs Computing kpt #: 217 total cpu time spent up to now is 100.5 secs Computing kpt #: 218 total cpu time spent up to now is 101.3 secs Computing kpt #: 219 total cpu time spent up to now is 102.0 secs Computing kpt #: 220 total cpu time spent up to now is 102.6 secs Computing kpt #: 221 total cpu time spent up to now is 103.2 secs Computing kpt #: 222 total cpu time spent up to now is 103.7 secs Computing kpt #: 223 total cpu time spent up to now is 104.3 secs Computing kpt #: 224 total cpu time spent up to now is 104.9 secs Computing kpt #: 225 total cpu time spent up to now is 105.4 secs Computing kpt #: 226 total cpu time spent up to now is 106.0 secs Computing kpt #: 227 total cpu time spent up to now is 106.5 secs Computing kpt #: 228 total cpu time spent up to now is 107.0 secs Computing kpt #: 229 total cpu time spent up to now is 107.5 secs Computing kpt #: 230 total cpu time spent up to now is 108.1 secs Computing kpt #: 231 total cpu time spent up to now is 108.6 secs Computing kpt #: 232 total cpu time spent up to now is 109.1 secs Computing kpt #: 233 total cpu time spent up to now is 109.7 secs Computing kpt #: 234 total cpu time spent up to now is 110.2 secs Computing kpt #: 235 total cpu time spent up to now is 110.8 secs Computing kpt #: 236 total cpu time spent up to now is 111.4 secs Computing kpt #: 237 total cpu time spent up to now is 111.9 secs Computing kpt #: 238 total cpu time spent up to now is 112.4 secs Computing kpt #: 239 total cpu time spent up to now is 112.8 secs Computing kpt #: 240 total cpu time spent up to now is 113.2 secs Computing kpt #: 241 total cpu time spent up to now is 113.6 secs Computing kpt #: 242 total cpu time spent up to now is 114.0 secs Computing kpt #: 243 total cpu time spent up to now is 114.4 secs Computing kpt #: 244 total cpu time spent up to now is 114.8 secs Computing kpt #: 245 total cpu time spent up to now is 115.2 secs Computing kpt #: 246 total cpu time spent up to now is 115.6 secs Computing kpt #: 247 total cpu time spent up to now is 116.0 secs Computing kpt #: 248 total cpu time spent up to now is 116.4 secs Computing kpt #: 249 total cpu time spent up to now is 116.8 secs Computing kpt #: 250 total cpu time spent up to now is 117.3 secs Computing kpt #: 251 total cpu time spent up to now is 117.8 secs Computing kpt #: 252 total cpu time spent up to now is 118.3 secs Computing kpt #: 253 total cpu time spent up to now is 118.7 secs Computing kpt #: 254 total cpu time spent up to now is 119.3 secs Computing kpt #: 255 total cpu time spent up to now is 119.8 secs Computing kpt #: 256 total cpu time spent up to now is 120.3 secs Computing kpt #: 257 total cpu time spent up to now is 120.8 secs Computing kpt #: 258 total cpu time spent up to now is 121.4 secs Computing kpt #: 259 total cpu time spent up to now is 121.9 secs Computing kpt #: 260 total cpu time spent up to now is 122.4 secs Computing kpt #: 261 total cpu time spent up to now is 122.9 secs Computing kpt #: 262 total cpu time spent up to now is 123.3 secs Computing kpt #: 263 total cpu time spent up to now is 123.8 secs Computing kpt #: 264 total cpu time spent up to now is 124.2 secs Computing kpt #: 265 total cpu time spent up to now is 124.6 secs Computing kpt #: 266 total cpu time spent up to now is 124.9 secs Computing kpt #: 267 total cpu time spent up to now is 125.3 secs Computing kpt #: 268 total cpu time spent up to now is 125.7 secs Computing kpt #: 269 total cpu time spent up to now is 126.1 secs Computing kpt #: 270 total cpu time spent up to now is 126.4 secs Computing kpt #: 271 total cpu time spent up to now is 126.8 secs Computing kpt #: 272 total cpu time spent up to now is 127.2 secs Computing kpt #: 273 total cpu time spent up to now is 127.6 secs Computing kpt #: 274 total cpu time spent up to now is 127.9 secs Computing kpt #: 275 total cpu time spent up to now is 128.3 secs Computing kpt #: 276 total cpu time spent up to now is 128.7 secs Computing kpt #: 277 total cpu time spent up to now is 129.0 secs Computing kpt #: 278 total cpu time spent up to now is 129.4 secs ethr = 2.38E-08, avg # of iterations = 22.1 total cpu time spent up to now is 129.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -24.0617 -24.0617 -17.4357 -17.4357 -17.1360 -17.1360 -17.1360 -17.1360 -7.7017 -7.7017 -7.4351 -7.4351 -7.4351 -7.4351 -0.6980 -0.6980 -0.6980 -0.6980 -0.0730 -0.0730 0.2335 0.2335 0.2335 0.2335 0.9135 0.9135 1.3977 1.3977 1.3977 1.3977 1.7536 1.7536 1.7536 1.7536 1.7557 1.7557 1.7826 1.7826 1.8239 1.8239 1.8239 1.8239 5.4324 5.4324 11.4711 11.4711 11.9206 11.9206 11.9206 11.9206 k = 0.0000 0.0139-0.0000 ( 3419 PWs) bands (ev): -24.0617 -24.0617 -17.4355 -17.4355 -17.1360 -17.1360 -17.1360 -17.1360 -7.7017 -7.7017 -7.4351 -7.4351 -7.4351 -7.4351 -0.7024 -0.7024 -0.6982 -0.6982 -0.0721 -0.0721 0.2289 0.2289 0.2335 0.2335 0.9118 0.9118 1.3966 1.3966 1.3972 1.3972 1.7539 1.7539 1.7540 1.7540 1.7607 1.7607 1.7835 1.7835 1.8250 1.8250 1.8260 1.8260 5.4365 5.4365 11.4719 11.4719 11.9216 11.9216 11.9218 11.9218 k = 0.0000 0.0278-0.0000 ( 3419 PWs) bands (ev): -24.0616 -24.0616 -17.4350 -17.4350 -17.1360 -17.1360 -17.1359 -17.1359 -7.7017 -7.7017 -7.4352 -7.4352 -7.4350 -7.4350 -0.7157 -0.7157 -0.6989 -0.6989 -0.0696 -0.0696 0.2157 0.2157 0.2336 0.2336 0.9070 0.9070 1.3934 1.3934 1.3957 1.3957 1.7544 1.7544 1.7544 1.7544 1.7743 1.7743 1.7862 1.7862 1.8289 1.8289 1.8341 1.8341 5.4489 5.4489 11.4745 11.4745 11.9245 11.9245 11.9253 11.9253 k = 0.0000 0.0417-0.0000 ( 3419 PWs) bands (ev): -24.0616 -24.0616 -17.4341 -17.4341 -17.1359 -17.1359 -17.1359 -17.1359 -7.7017 -7.7017 -7.4352 -7.4352 -7.4349 -7.4349 -0.7376 -0.7376 -0.7000 -0.7000 -0.0659 -0.0659 0.1951 0.1951 0.2338 0.2338 0.8991 0.8991 1.3888 1.3888 1.3933 1.3933 1.7546 1.7546 1.7549 1.7549 1.7893 1.7893 1.7896 1.7896 1.8367 1.8367 1.8533 1.8533 5.4694 5.4694 11.4785 11.4785 11.9296 11.9296 11.9311 11.9311 k = 0.0000 0.0556-0.0000 ( 3419 PWs) bands (ev): -24.0615 -24.0615 -17.4329 -17.4329 -17.1359 -17.1359 -17.1358 -17.1358 -7.7017 -7.7017 -7.4354 -7.4354 -7.4347 -7.4347 -0.7675 -0.7675 -0.7015 -0.7015 -0.0619 -0.0619 0.1689 0.1689 0.2341 0.2341 0.8884 0.8884 1.3835 1.3835 1.3904 1.3904 1.7541 1.7541 1.7555 1.7555 1.7927 1.7927 1.8000 1.8000 1.8494 1.8494 1.8874 1.8874 5.4980 5.4980 11.4835 11.4835 11.9371 11.9371 11.9392 11.9392 k = 0.0000 0.0694-0.0000 ( 3435 PWs) bands (ev): -24.0614 -24.0614 -17.4313 -17.4313 -17.1359 -17.1359 -17.1358 -17.1358 -7.7017 -7.7017 -7.4356 -7.4356 -7.4345 -7.4345 -0.8051 -0.8051 -0.7035 -0.7035 -0.0588 -0.0588 0.1396 0.1396 0.2344 0.2344 0.8752 0.8752 1.3780 1.3780 1.3871 1.3871 1.7528 1.7528 1.7560 1.7560 1.7946 1.7946 1.8074 1.8074 1.8673 1.8673 1.9333 1.9333 5.5347 5.5347 11.4890 11.4890 11.9476 11.9476 11.9496 11.9496 k = 0.0000 0.0833-0.0000 ( 3443 PWs) bands (ev): -24.0613 -24.0613 -17.4294 -17.4294 -17.1358 -17.1358 -17.1357 -17.1357 -7.7016 -7.7016 -7.4358 -7.4358 -7.4343 -7.4343 -0.8496 -0.8496 -0.7058 -0.7058 -0.0586 -0.0586 0.1105 0.1105 0.2349 0.2349 0.8597 0.8597 1.3724 1.3724 1.3838 1.3838 1.7509 1.7509 1.7566 1.7566 1.7955 1.7955 1.8138 1.8138 1.8896 1.8896 1.9865 1.9865 5.5794 5.5794 11.4943 11.4943 11.9617 11.9617 11.9621 11.9621 k = 0.0000 0.0972-0.0000 ( 3451 PWs) bands (ev): -24.0612 -24.0612 -17.4272 -17.4272 -17.1358 -17.1358 -17.1355 -17.1355 -7.7016 -7.7016 -7.4360 -7.4360 -7.4340 -7.4340 -0.9004 -0.9004 -0.7086 -0.7086 -0.0640 -0.0640 0.0854 0.0854 0.2354 0.2354 0.8424 0.8424 1.3668 1.3668 1.3805 1.3805 1.7484 1.7484 1.7569 1.7569 1.7956 1.7956 1.8204 1.8204 1.9154 1.9154 2.0444 2.0444 5.6318 5.6318 11.4985 11.4985 11.9767 11.9767 11.9798 11.9798 k = 0.0000 0.1111-0.0000 ( 3447 PWs) bands (ev): -24.0611 -24.0611 -17.4248 -17.4248 -17.1357 -17.1357 -17.1354 -17.1354 -7.7016 -7.7016 -7.4362 -7.4362 -7.4337 -7.4337 -0.9568 -0.9568 -0.7118 -0.7118 -0.0779 -0.0779 0.0682 0.0682 0.2361 0.2361 0.8235 0.8235 1.3612 1.3612 1.3774 1.3774 1.7455 1.7455 1.7571 1.7571 1.7952 1.7952 1.8279 1.8279 1.9439 1.9439 2.1050 2.1050 5.6918 5.6918 11.5009 11.5009 11.9933 11.9933 12.0028 12.0028 k = 0.0000 0.1250-0.0000 ( 3451 PWs) bands (ev): -24.0610 -24.0610 -17.4220 -17.4220 -17.1356 -17.1356 -17.1352 -17.1352 -7.7015 -7.7015 -7.4365 -7.4365 -7.4333 -7.4333 -1.0181 -1.0181 -0.7153 -0.7153 -0.1010 -0.1010 0.0602 0.0602 0.2368 0.2368 0.8035 0.8035 1.3553 1.3553 1.3746 1.3746 1.7421 1.7421 1.7571 1.7571 1.7945 1.7945 1.8364 1.8364 1.9746 1.9746 2.1668 2.1668 5.7592 5.7592 11.5007 11.5007 12.0117 12.0117 12.0311 12.0311 k = 0.0000 0.1389-0.0000 ( 3459 PWs) bands (ev): -24.0608 -24.0608 -17.4190 -17.4190 -17.1355 -17.1355 -17.1350 -17.1350 -7.7015 -7.7015 -7.4368 -7.4368 -7.4329 -7.4329 -1.0835 -1.0835 -0.7192 -0.7192 -0.1305 -0.1305 0.0590 0.0590 0.2377 0.2377 0.7825 0.7825 1.3491 1.3491 1.3720 1.3720 1.7384 1.7384 1.7567 1.7567 1.7935 1.7935 1.8461 1.8461 2.0068 2.0068 2.2288 2.2288 5.8336 5.8336 11.4973 11.4973 12.0320 12.0320 12.0651 12.0651 k = 0.0000 0.1528-0.0000 ( 3467 PWs) bands (ev): -24.0606 -24.0606 -17.4158 -17.4158 -17.1355 -17.1355 -17.1347 -17.1347 -7.7015 -7.7015 -7.4371 -7.4371 -7.4325 -7.4325 -1.1521 -1.1521 -0.7233 -0.7233 -0.1631 -0.1631 0.0619 0.0619 0.2387 0.2387 0.7610 0.7610 1.3426 1.3426 1.3697 1.3697 1.7343 1.7343 1.7562 1.7562 1.7923 1.7923 1.8571 1.8571 2.0401 2.0401 2.2901 2.2901 5.9148 5.9148 11.4901 11.4901 12.0539 12.0539 12.1052 12.1052 k = 0.0000 0.1667-0.0000 ( 3451 PWs) bands (ev): -24.0605 -24.0605 -17.4124 -17.4124 -17.1354 -17.1354 -17.1344 -17.1344 -7.7014 -7.7014 -7.4374 -7.4374 -7.4321 -7.4321 -1.2233 -1.2233 -0.7278 -0.7278 -0.1969 -0.1969 0.0669 0.0669 0.2399 0.2399 0.7390 0.7390 1.3357 1.3357 1.3677 1.3677 1.7299 1.7299 1.7554 1.7554 1.7909 1.7909 1.8692 1.8692 2.0743 2.0743 2.3501 2.3501 6.0024 6.0024 11.4789 11.4789 12.0773 12.0773 12.1513 12.1513 k = 0.0000 0.1806-0.0000 ( 3467 PWs) bands (ev): -24.0603 -24.0603 -17.4089 -17.4089 -17.1353 -17.1353 -17.1341 -17.1341 -7.7014 -7.7014 -7.4378 -7.4378 -7.4316 -7.4316 -1.2962 -1.2962 -0.7325 -0.7325 -0.2305 -0.2305 0.0729 0.0729 0.2412 0.2412 0.7169 0.7169 1.3282 1.3282 1.3660 1.3660 1.7252 1.7252 1.7544 1.7544 1.7894 1.7894 1.8824 1.8824 2.1089 2.1089 2.4083 2.4083 6.0958 6.0958 11.4636 11.4636 12.1020 12.1020 12.2034 12.2034 k = 0.0000 0.1944-0.0000 ( 3459 PWs) bands (ev): -24.0601 -24.0601 -17.4052 -17.4052 -17.1351 -17.1351 -17.1338 -17.1338 -7.7013 -7.7013 -7.4381 -7.4381 -7.4311 -7.4311 -1.3702 -1.3702 -0.7374 -0.7374 -0.2633 -0.2633 0.0793 0.0793 0.2426 0.2426 0.6949 0.6949 1.3204 1.3204 1.3645 1.3645 1.7204 1.7204 1.7532 1.7532 1.7878 1.7878 1.8965 1.8965 2.1438 2.1438 2.4643 2.4643 6.1948 6.1948 11.4439 11.4439 12.1280 12.1280 12.2613 12.2613 k = 0.0000 0.2083-0.0000 ( 3455 PWs) bands (ev): -24.0599 -24.0599 -17.4014 -17.4014 -17.1350 -17.1350 -17.1334 -17.1334 -7.7012 -7.7012 -7.4385 -7.4385 -7.4306 -7.4306 -1.4445 -1.4445 -0.7426 -0.7426 -0.2950 -0.2950 0.0858 0.0858 0.2443 0.2443 0.6729 0.6729 1.3121 1.3121 1.3632 1.3632 1.7154 1.7154 1.7519 1.7519 1.7862 1.7862 1.9115 1.9115 2.1786 2.1786 2.5178 2.5178 6.2987 6.2987 11.4200 11.4200 12.1549 12.1549 12.3249 12.3249 k = 0.0000 0.2222-0.0000 ( 3471 PWs) bands (ev): -24.0597 -24.0597 -17.3975 -17.3975 -17.1350 -17.1350 -17.1330 -17.1330 -7.7012 -7.7012 -7.4388 -7.4388 -7.4301 -7.4301 -1.5185 -1.5185 -0.7479 -0.7479 -0.3254 -0.3254 0.0920 0.0920 0.2461 0.2461 0.6513 0.6513 1.3035 1.3035 1.3620 1.3620 1.7102 1.7102 1.7505 1.7505 1.7844 1.7844 1.9272 1.9272 2.2131 2.2131 2.5688 2.5688 6.4070 6.4070 11.3918 11.3918 12.1826 12.1826 12.3938 12.3938 k = 0.0000 0.2361-0.0000 ( 3471 PWs) bands (ev): -24.0595 -24.0595 -17.3936 -17.3936 -17.1348 -17.1348 -17.1326 -17.1326 -7.7012 -7.7012 -7.4392 -7.4392 -7.4296 -7.4296 -1.5917 -1.5917 -0.7533 -0.7533 -0.3544 -0.3544 0.0980 0.0980 0.2481 0.2481 0.6300 0.6300 1.2947 1.2947 1.3611 1.3611 1.7050 1.7050 1.7490 1.7490 1.7827 1.7827 1.9433 1.9433 2.2472 2.2472 2.6169 2.6169 6.5192 6.5192 11.3596 11.3596 12.2110 12.2110 12.4677 12.4677 k = 0.0000 0.2500-0.0000 ( 3459 PWs) bands (ev): -24.0592 -24.0592 -17.3896 -17.3896 -17.1347 -17.1347 -17.1321 -17.1321 -7.7011 -7.7011 -7.4395 -7.4395 -7.4290 -7.4290 -1.6634 -1.6634 -0.7587 -0.7587 -0.3820 -0.3820 0.1037 0.1037 0.2504 0.2504 0.6093 0.6093 1.2857 1.2857 1.3603 1.3603 1.6998 1.6998 1.7474 1.7474 1.7809 1.7809 1.9598 1.9598 2.2806 2.2806 2.6623 2.6623 6.6345 6.6345 11.3233 11.3233 12.2397 12.2397 12.5464 12.5464 k = 0.0000 0.2639-0.0000 ( 3459 PWs) bands (ev): -24.0590 -24.0590 -17.3857 -17.3857 -17.1346 -17.1346 -17.1316 -17.1316 -7.7011 -7.7011 -7.4399 -7.4399 -7.4285 -7.4285 -1.7335 -1.7335 -0.7642 -0.7642 -0.4081 -0.4081 0.1090 0.1090 0.2528 0.2528 0.5890 0.5890 1.2765 1.2765 1.3596 1.3596 1.6945 1.6945 1.7458 1.7458 1.7792 1.7792 1.9764 1.9764 2.3132 2.3132 2.7049 2.7049 6.7524 6.7524 11.2831 11.2831 12.2687 12.2687 12.6296 12.6296 k = 0.0000 0.2778-0.0000 ( 3463 PWs) bands (ev): -24.0588 -24.0588 -17.3819 -17.3819 -17.1345 -17.1345 -17.1311 -17.1311 -7.7010 -7.7010 -7.4402 -7.4402 -7.4280 -7.4280 -1.8013 -1.8013 -0.7697 -0.7697 -0.4327 -0.4327 0.1139 0.1139 0.2555 0.2555 0.5694 0.5694 1.2673 1.2673 1.3590 1.3590 1.6893 1.6893 1.7442 1.7442 1.7774 1.7774 1.9931 1.9931 2.3448 2.3448 2.7448 2.7448 6.8722 6.8722 11.2392 11.2392 12.2977 12.2977 12.7169 12.7169 k = 0.0000 0.2917-0.0000 ( 3479 PWs) bands (ev): -24.0586 -24.0586 -17.3781 -17.3781 -17.1344 -17.1344 -17.1305 -17.1305 -7.7010 -7.7010 -7.4406 -7.4406 -7.4275 -7.4275 -1.8665 -1.8665 -0.7751 -0.7751 -0.4559 -0.4559 0.1183 0.1183 0.2585 0.2585 0.5504 0.5504 1.2581 1.2581 1.3585 1.3585 1.6841 1.6841 1.7425 1.7425 1.7757 1.7757 2.0096 2.0096 2.3752 2.3752 2.7818 2.7818 6.9932 6.9932 11.1918 11.1918 12.3263 12.3263 12.8081 12.8081 k = 0.0000 0.3056-0.0000 ( 3479 PWs) bands (ev): -24.0584 -24.0584 -17.3744 -17.3744 -17.1343 -17.1343 -17.1299 -17.1299 -7.7010 -7.7010 -7.4409 -7.4409 -7.4270 -7.4270 -1.9289 -1.9289 -0.7805 -0.7805 -0.4776 -0.4776 0.1224 0.1224 0.2617 0.2617 0.5320 0.5320 1.2491 1.2491 1.3581 1.3581 1.6791 1.6791 1.7409 1.7409 1.7740 1.7740 2.0257 2.0257 2.4044 2.4044 2.8161 2.8161 7.1147 7.1147 11.1412 11.1412 12.3546 12.3546 12.9028 12.9028 k = 0.0000 0.3194-0.0000 ( 3479 PWs) bands (ev): -24.0582 -24.0582 -17.3709 -17.3709 -17.1342 -17.1342 -17.1293 -17.1293 -7.7010 -7.7010 -7.4413 -7.4413 -7.4265 -7.4265 -1.9880 -1.9880 -0.7856 -0.7856 -0.4978 -0.4978 0.1262 0.1262 0.2653 0.2653 0.5143 0.5143 1.2404 1.2404 1.3578 1.3578 1.6743 1.6743 1.7394 1.7394 1.7724 1.7724 2.0414 2.0414 2.4322 2.4322 2.8478 2.8478 7.2359 7.2359 11.0878 11.0878 12.3821 12.3821 13.0006 13.0006 k = 0.0000 0.3333-0.0000 ( 3483 PWs) bands (ev): -24.0580 -24.0580 -17.3675 -17.3675 -17.1341 -17.1341 -17.1288 -17.1288 -7.7010 -7.7010 -7.4416 -7.4416 -7.4260 -7.4260 -2.0436 -2.0436 -0.7907 -0.7907 -0.5165 -0.5165 0.1295 0.1295 0.2691 0.2691 0.4973 0.4973 1.2320 1.2320 1.3575 1.3575 1.6696 1.6696 1.7379 1.7379 1.7708 1.7708 2.0565 2.0565 2.4584 2.4584 2.8768 2.8768 7.3559 7.3559 11.0319 11.0319 12.4088 12.4088 13.1012 13.1012 k = 0.0000 0.3472-0.0000 ( 3483 PWs) bands (ev): -24.0578 -24.0578 -17.3643 -17.3643 -17.1340 -17.1340 -17.1282 -17.1282 -7.7009 -7.7009 -7.4419 -7.4419 -7.4255 -7.4255 -2.0957 -2.0957 -0.7954 -0.7954 -0.5338 -0.5338 0.1325 0.1325 0.2733 0.2733 0.4810 0.4810 1.2239 1.2239 1.3573 1.3573 1.6651 1.6651 1.7365 1.7365 1.7693 1.7693 2.0709 2.0709 2.4830 2.4830 2.9033 2.9033 7.4740 7.4740 10.9741 10.9741 12.4343 12.4343 13.2042 13.2042 k = 0.0000 0.3611-0.0000 ( 3483 PWs) bands (ev): -24.0577 -24.0577 -17.3614 -17.3614 -17.1339 -17.1339 -17.1276 -17.1276 -7.7009 -7.7009 -7.4421 -7.4421 -7.4251 -7.4251 -2.1438 -2.1438 -0.7999 -0.7999 -0.5496 -0.5496 0.1352 0.1352 0.2778 0.2778 0.4654 0.4654 1.2163 1.2163 1.3571 1.3571 1.6610 1.6610 1.7351 1.7351 1.7680 1.7680 2.0844 2.0844 2.5058 2.5058 2.9273 2.9273 7.5891 7.5891 10.9150 10.9150 12.4584 12.4584 13.3088 13.3088 k = 0.0000 0.3750-0.0000 ( 3483 PWs) bands (ev): -24.0575 -24.0575 -17.3586 -17.3586 -17.1338 -17.1338 -17.1270 -17.1270 -7.7009 -7.7009 -7.4424 -7.4424 -7.4247 -7.4247 -2.1878 -2.1878 -0.8041 -0.8041 -0.5639 -0.5639 0.1376 0.1376 0.2826 0.2826 0.4505 0.4505 1.2093 1.2093 1.3569 1.3569 1.6571 1.6571 1.7338 1.7338 1.7667 1.7667 2.0969 2.0969 2.5268 2.5268 2.9489 2.9489 7.7003 7.7003 10.8554 10.8554 12.4810 12.4810 13.4138 13.4138 k = 0.0000 0.3889-0.0000 ( 3482 PWs) bands (ev): -24.0574 -24.0574 -17.3561 -17.3561 -17.1338 -17.1338 -17.1265 -17.1265 -7.7009 -7.7009 -7.4426 -7.4426 -7.4244 -7.4244 -2.2275 -2.2275 -0.8080 -0.8080 -0.5767 -0.5767 0.1397 0.1397 0.2879 0.2879 0.4363 0.4363 1.2028 1.2028 1.3568 1.3568 1.6536 1.6536 1.7327 1.7327 1.7655 1.7655 2.1084 2.1084 2.5458 2.5458 2.9680 2.9680 7.8062 7.8062 10.7963 10.7963 12.5017 12.5017 13.4618 13.4618 k = 0.0000 0.4028-0.0000 ( 3482 PWs) bands (ev): -24.0572 -24.0572 -17.3539 -17.3539 -17.1337 -17.1337 -17.1260 -17.1260 -7.7009 -7.7009 -7.4428 -7.4428 -7.4240 -7.4240 -2.2630 -2.2630 -0.8115 -0.8115 -0.5881 -0.5881 0.1414 0.1414 0.2935 0.2935 0.4227 0.4227 1.1970 1.1970 1.3567 1.3567 1.6504 1.6504 1.7316 1.7316 1.7644 1.7644 2.1187 2.1187 2.5627 2.5627 2.9848 2.9848 7.9056 7.9056 10.7386 10.7386 12.5206 12.5206 13.4519 13.4519 k = 0.0000 0.4167-0.0000 ( 3482 PWs) bands (ev): -24.0571 -24.0571 -17.3519 -17.3519 -17.1336 -17.1336 -17.1255 -17.1255 -7.7009 -7.7009 -7.4430 -7.4430 -7.4238 -7.4238 -2.2939 -2.2939 -0.8145 -0.8145 -0.5979 -0.5979 0.1430 0.1430 0.2995 0.2995 0.4098 0.4098 1.1919 1.1919 1.3567 1.3567 1.6476 1.6476 1.7307 1.7307 1.7635 1.7635 2.1279 2.1279 2.5776 2.5776 2.9993 2.9993 7.9971 7.9971 10.6837 10.6837 12.5373 12.5373 13.4423 13.4423 k = 0.0000 0.4306-0.0000 ( 3474 PWs) bands (ev): -24.0570 -24.0570 -17.3502 -17.3502 -17.1336 -17.1336 -17.1251 -17.1251 -7.7008 -7.7008 -7.4431 -7.4431 -7.4235 -7.4235 -2.3202 -2.3202 -0.8172 -0.8172 -0.6062 -0.6062 0.1442 0.1442 0.3060 0.3060 0.3975 0.3975 1.1874 1.1874 1.3566 1.3566 1.6452 1.6452 1.7299 1.7299 1.7627 1.7627 2.1357 2.1357 2.5902 2.5902 3.0115 3.0115 8.0789 8.0789 10.6331 10.6331 12.5517 12.5517 13.4341 13.4341 k = 0.0000 0.4444-0.0000 ( 3466 PWs) bands (ev): -24.0569 -24.0569 -17.3488 -17.3488 -17.1335 -17.1335 -17.1248 -17.1248 -7.7008 -7.7008 -7.4432 -7.4432 -7.4233 -7.4233 -2.3418 -2.3418 -0.8194 -0.8194 -0.6130 -0.6130 0.1453 0.1453 0.3128 0.3128 0.3859 0.3859 1.1838 1.1838 1.3566 1.3566 1.6432 1.6432 1.7293 1.7293 1.7620 1.7620 2.1422 2.1422 2.6007 2.6007 3.0215 3.0215 8.1494 8.1494 10.5883 10.5883 12.5637 12.5637 13.4274 13.4274 k = 0.0000 0.4583-0.0000 ( 3474 PWs) bands (ev): -24.0569 -24.0569 -17.3478 -17.3478 -17.1335 -17.1335 -17.1245 -17.1245 -7.7008 -7.7008 -7.4433 -7.4433 -7.4231 -7.4231 -2.3588 -2.3588 -0.8211 -0.8211 -0.6184 -0.6184 0.1460 0.1460 0.3202 0.3202 0.3748 0.3748 1.1809 1.1809 1.3566 1.3566 1.6416 1.6416 1.7287 1.7287 1.7615 1.7615 2.1473 2.1473 2.6089 2.6089 3.0292 3.0292 8.2067 8.2067 10.5511 10.5511 12.5732 12.5732 13.4220 13.4220 k = 0.0000 0.4722-0.0000 ( 3466 PWs) bands (ev): -24.0568 -24.0568 -17.3470 -17.3470 -17.1335 -17.1335 -17.1243 -17.1243 -7.7008 -7.7008 -7.4434 -7.4434 -7.4230 -7.4230 -2.3709 -2.3709 -0.8224 -0.8224 -0.6222 -0.6222 0.1466 0.1466 0.3280 0.3280 0.3644 0.3644 1.1788 1.1788 1.3566 1.3566 1.6405 1.6405 1.7284 1.7284 1.7611 1.7611 2.1509 2.1509 2.6147 2.6147 3.0347 3.0347 8.2491 8.2491 10.5231 10.5231 12.5800 12.5800 13.4182 13.4182 k = 0.0000 0.4861-0.0000 ( 3450 PWs) bands (ev): -24.0568 -24.0568 -17.3465 -17.3465 -17.1334 -17.1334 -17.1242 -17.1242 -7.7008 -7.7008 -7.4434 -7.4434 -7.4229 -7.4229 -2.3782 -2.3782 -0.8231 -0.8231 -0.6244 -0.6244 0.1469 0.1469 0.3363 0.3363 0.3545 0.3545 1.1776 1.1776 1.3566 1.3566 1.6398 1.6398 1.7282 1.7282 1.7609 1.7609 2.1531 2.1531 2.6183 2.6183 3.0380 3.0380 8.2753 8.2753 10.5056 10.5056 12.5841 12.5841 13.4160 13.4160 k = 0.0000 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0568 -24.0568 -17.3463 -17.3463 -17.1334 -17.1334 -17.1241 -17.1241 -7.7008 -7.7008 -7.4434 -7.4434 -7.4229 -7.4229 -2.3806 -2.3806 -0.8234 -0.8234 -0.6252 -0.6252 0.1471 0.1471 0.3450 0.3450 0.3453 0.3453 1.1772 1.1772 1.3566 1.3566 1.6396 1.6396 1.7281 1.7281 1.7608 1.7608 2.1539 2.1539 2.6194 2.6194 3.0391 3.0391 8.2841 8.2841 10.4997 10.4997 12.5855 12.5855 13.4152 13.4152 k = 0.0000 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0568 -24.0568 -17.3463 -17.3463 -17.1334 -17.1334 -17.1241 -17.1241 -7.7008 -7.7008 -7.4434 -7.4434 -7.4229 -7.4229 -2.3806 -2.3806 -0.8234 -0.8234 -0.6252 -0.6252 0.1471 0.1471 0.3450 0.3450 0.3453 0.3453 1.1772 1.1772 1.3566 1.3566 1.6396 1.6396 1.7281 1.7281 1.7608 1.7608 2.1539 2.1539 2.6194 2.6194 3.0391 3.0391 8.2841 8.2841 10.4997 10.4997 12.5855 12.5855 13.4152 13.4152 k = 0.0139 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0568 -24.0568 -17.3461 -17.3461 -17.1334 -17.1334 -17.1241 -17.1241 -7.7008 -7.7008 -7.4434 -7.4434 -7.4229 -7.4229 -2.3806 -2.3806 -0.8258 -0.8258 -0.6261 -0.6261 0.1425 0.1425 0.3326 0.3326 0.3538 0.3538 1.1785 1.1785 1.3583 1.3583 1.6404 1.6404 1.7321 1.7321 1.7606 1.7606 2.1553 2.1553 2.6196 2.6196 3.0435 3.0435 8.2854 8.2854 10.5014 10.5014 12.5867 12.5867 13.4146 13.4146 k = 0.0278 0.5000-0.0000 ( 3462 PWs) bands (ev): -24.0568 -24.0568 -17.3455 -17.3455 -17.1335 -17.1335 -17.1241 -17.1241 -7.7009 -7.7009 -7.4436 -7.4436 -7.4230 -7.4230 -2.3807 -2.3807 -0.8331 -0.8331 -0.6287 -0.6287 0.1281 0.1281 0.3175 0.3175 0.3585 0.3585 1.1825 1.1825 1.3631 1.3631 1.6427 1.6427 1.7432 1.7432 1.7604 1.7604 2.1596 2.1596 2.6200 2.6200 3.0569 3.0569 8.2893 8.2893 10.5063 10.5063 12.5904 12.5904 13.4124 13.4124 k = 0.0417 0.5000-0.0000 ( 3462 PWs) bands (ev): -24.0567 -24.0567 -17.3445 -17.3445 -17.1335 -17.1335 -17.1241 -17.1241 -7.7011 -7.7011 -7.4437 -7.4437 -7.4232 -7.4232 -2.3809 -2.3809 -0.8456 -0.8456 -0.6328 -0.6328 0.1029 0.1029 0.3021 0.3021 0.3599 0.3599 1.1891 1.1891 1.3702 1.3702 1.6466 1.6466 1.7534 1.7534 1.7676 1.7676 2.1665 2.1665 2.6206 2.6206 3.0792 3.0792 8.2958 8.2958 10.5146 10.5146 12.5966 12.5966 13.4086 13.4086 k = 0.0556 0.5000-0.0000 ( 3462 PWs) bands (ev): -24.0567 -24.0567 -17.3431 -17.3431 -17.1335 -17.1335 -17.1240 -17.1240 -7.7013 -7.7013 -7.4440 -7.4440 -7.4234 -7.4234 -2.3811 -2.3811 -0.8635 -0.8635 -0.6381 -0.6381 0.0666 0.0666 0.2879 0.2879 0.3591 0.3591 1.1981 1.1981 1.3787 1.3787 1.6521 1.6521 1.7528 1.7528 1.7905 1.7905 2.1756 2.1756 2.6214 2.6214 3.1108 3.1108 8.3049 8.3049 10.5261 10.5261 12.6052 12.6052 13.4026 13.4026 k = 0.0694 0.5000-0.0000 ( 3454 PWs) bands (ev): -24.0566 -24.0566 -17.3413 -17.3413 -17.1335 -17.1335 -17.1239 -17.1239 -7.7016 -7.7016 -7.4443 -7.4443 -7.4237 -7.4237 -2.3813 -2.3813 -0.8871 -0.8871 -0.6443 -0.6443 0.0207 0.0207 0.2752 0.2752 0.3573 0.3573 1.2094 1.2094 1.3877 1.3877 1.6593 1.6593 1.7501 1.7501 1.8191 1.8191 2.1864 2.1864 2.6224 2.6224 3.1516 3.1516 8.3167 8.3167 10.5409 10.5409 12.6162 12.6162 13.3938 13.3938 k = 0.0833 0.5000-0.0000 ( 3462 PWs) bands (ev): -24.0565 -24.0565 -17.3391 -17.3391 -17.1335 -17.1335 -17.1238 -17.1238 -7.7020 -7.7020 -7.4448 -7.4448 -7.4240 -7.4240 -2.3817 -2.3817 -0.9167 -0.9167 -0.6511 -0.6511 -0.0322 -0.0322 0.2630 0.2630 0.3555 0.3555 1.2225 1.2225 1.3968 1.3968 1.6681 1.6681 1.7468 1.7468 1.8504 1.8504 2.1984 2.1984 2.6234 2.6234 3.2016 3.2016 8.3312 8.3312 10.5589 10.5589 12.6294 12.6294 13.3818 13.3818 k = 0.0972 0.5000-0.0000 ( 3462 PWs) bands (ev): -24.0564 -24.0564 -17.3365 -17.3365 -17.1336 -17.1336 -17.1237 -17.1237 -7.7024 -7.7024 -7.4453 -7.4453 -7.4244 -7.4244 -2.3821 -2.3821 -0.9523 -0.9523 -0.6583 -0.6583 -0.0893 -0.0893 0.2505 0.2505 0.3545 0.3545 1.2370 1.2370 1.4058 1.4058 1.6787 1.6787 1.7430 1.7430 1.8829 1.8829 2.2110 2.2110 2.6244 2.6244 3.2606 3.2606 8.3485 8.3485 10.5802 10.5802 12.6448 12.6448 13.3659 13.3659 k = 0.1111 0.5000-0.0000 ( 3458 PWs) bands (ev): -24.0563 -24.0563 -17.3336 -17.3336 -17.1336 -17.1336 -17.1235 -17.1235 -7.7029 -7.7029 -7.4459 -7.4459 -7.4247 -7.4247 -2.3825 -2.3825 -0.9940 -0.9940 -0.6658 -0.6658 -0.1483 -0.1483 0.2370 0.2370 0.3546 0.3546 1.2526 1.2526 1.4146 1.4146 1.6909 1.6909 1.7390 1.7390 1.9155 1.9155 2.2239 2.2239 2.6255 2.6255 3.3278 3.3278 8.3686 8.3686 10.6046 10.6046 12.6622 12.6622 13.3461 13.3461 k = 0.1250 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0562 -24.0562 -17.3304 -17.3304 -17.1337 -17.1337 -17.1233 -17.1233 -7.7034 -7.7034 -7.4465 -7.4465 -7.4251 -7.4251 -2.3830 -2.3830 -1.0416 -1.0416 -0.6735 -0.6735 -0.2071 -0.2071 0.2222 0.2222 0.3559 0.3559 1.2688 1.2688 1.4230 1.4230 1.7049 1.7049 1.7349 1.7349 1.9476 1.9476 2.2366 2.2366 2.6265 2.6265 3.4025 3.4025 8.3916 8.3916 10.6321 10.6321 12.6815 12.6815 13.3223 13.3223 k = 0.1389 0.5000-0.0000 ( 3458 PWs) bands (ev): -24.0561 -24.0561 -17.3269 -17.3269 -17.1338 -17.1338 -17.1231 -17.1231 -7.7040 -7.7040 -7.4473 -7.4473 -7.4255 -7.4255 -2.3836 -2.3836 -1.0947 -1.0947 -0.6815 -0.6815 -0.2644 -0.2644 0.2063 0.2063 0.3582 0.3582 1.2853 1.2853 1.4311 1.4311 1.7199 1.7199 1.7315 1.7315 1.9786 1.9786 2.2490 2.2490 2.6276 2.6276 3.4837 3.4837 8.4175 8.4175 10.6627 10.6627 12.7025 12.7025 13.2946 13.2946 k = 0.1528 0.5000-0.0000 ( 3454 PWs) bands (ev): -24.0559 -24.0559 -17.3232 -17.3232 -17.1339 -17.1339 -17.1229 -17.1229 -7.7046 -7.7046 -7.4482 -7.4482 -7.4258 -7.4258 -2.3843 -2.3843 -1.1527 -1.1527 -0.6898 -0.6898 -0.3192 -0.3192 0.1896 0.1896 0.3612 0.3612 1.3016 1.3016 1.4389 1.4389 1.7244 1.7244 1.7402 1.7402 2.0082 2.0082 2.2610 2.2610 2.6287 2.6287 3.5701 3.5701 8.4464 8.4464 10.6963 10.6963 12.7249 12.7249 13.2631 13.2631 k = 0.1667 0.5000-0.0000 ( 3462 PWs) bands (ev): -24.0558 -24.0558 -17.3192 -17.3192 -17.1340 -17.1340 -17.1227 -17.1227 -7.7053 -7.7053 -7.4492 -7.4492 -7.4262 -7.4262 -2.3850 -2.3850 -1.2150 -1.2150 -0.6986 -0.6986 -0.3708 -0.3708 0.1723 0.1723 0.3649 0.3649 1.3176 1.3176 1.4463 1.4463 1.7206 1.7206 1.7588 1.7588 2.0362 2.0362 2.2728 2.2728 2.6298 2.6298 3.6607 3.6607 8.4785 8.4785 10.7329 10.7329 12.7485 12.7485 13.2283 13.2283 k = 0.1806 0.5000-0.0000 ( 3446 PWs) bands (ev): -24.0556 -24.0556 -17.3149 -17.3149 -17.1341 -17.1341 -17.1224 -17.1224 -7.7060 -7.7060 -7.4503 -7.4503 -7.4265 -7.4265 -2.3858 -2.3858 -1.2807 -1.2807 -0.7078 -0.7078 -0.4189 -0.4189 0.1547 0.1547 0.3689 0.3689 1.3330 1.3330 1.4535 1.4535 1.7164 1.7164 1.7795 1.7795 2.0624 2.0624 2.2846 2.2846 2.6310 2.6310 3.7541 3.7541 8.5136 8.5136 10.7724 10.7724 12.7729 12.7729 13.1903 13.1903 k = 0.1944 0.5000-0.0000 ( 3442 PWs) bands (ev): -24.0555 -24.0555 -17.3105 -17.3105 -17.1342 -17.1342 -17.1221 -17.1221 -7.7067 -7.7067 -7.4515 -7.4515 -7.4267 -7.4267 -2.3867 -2.3867 -1.3490 -1.3490 -0.7176 -0.7176 -0.4634 -0.4634 0.1370 0.1370 0.3731 0.3731 1.3477 1.3477 1.4603 1.4603 1.7121 1.7121 1.8015 1.8015 2.0865 2.0865 2.2967 2.2967 2.6323 2.6323 3.8494 3.8494 8.5520 8.5520 10.8147 10.8147 12.7976 12.7976 13.1496 13.1496 k = 0.2083 0.5000-0.0000 ( 3434 PWs) bands (ev): -24.0553 -24.0553 -17.3059 -17.3059 -17.1343 -17.1343 -17.1218 -17.1218 -7.7075 -7.7075 -7.4527 -7.4527 -7.4269 -7.4269 -2.3877 -2.3877 -1.4189 -1.4189 -0.7281 -0.7281 -0.5041 -0.5041 0.1195 0.1195 0.3774 0.3774 1.3616 1.3616 1.4668 1.4668 1.7079 1.7079 1.8247 1.8247 2.1083 2.1083 2.3094 2.3094 2.6338 2.6338 3.9454 3.9454 8.5934 8.5934 10.8598 10.8598 12.8221 12.8221 13.1066 13.1066 k = 0.2222 0.5000-0.0000 ( 3434 PWs) bands (ev): -24.0551 -24.0551 -17.3013 -17.3013 -17.1345 -17.1345 -17.1214 -17.1214 -7.7083 -7.7083 -7.4540 -7.4540 -7.4271 -7.4271 -2.3887 -2.3887 -1.4897 -1.4897 -0.7395 -0.7395 -0.5411 -0.5411 0.1022 0.1022 0.3816 0.3816 1.3747 1.3747 1.4730 1.4730 1.7038 1.7038 1.8488 1.8488 2.1275 2.1275 2.3229 2.3229 2.6355 2.6355 4.0411 4.0411 8.6381 8.6381 10.9075 10.9075 12.8452 12.8452 13.0620 13.0620 k = 0.2361 0.5000-0.0000 ( 3436 PWs) bands (ev): -24.0550 -24.0550 -17.2965 -17.2965 -17.1347 -17.1347 -17.1211 -17.1211 -7.7091 -7.7091 -7.4553 -7.4553 -7.4273 -7.4273 -2.3899 -2.3899 -1.5606 -1.5606 -0.7519 -0.7519 -0.5744 -0.5744 0.0854 0.0854 0.3858 0.3858 1.3869 1.3869 1.4789 1.4789 1.6998 1.6998 1.8735 1.8735 2.1441 2.1441 2.3375 2.3375 2.6375 2.6375 4.1357 4.1357 8.6859 8.6859 10.9578 10.9578 12.8650 12.8650 13.0175 13.0175 k = 0.2500 0.5000-0.0000 ( 3446 PWs) bands (ev): -24.0548 -24.0548 -17.2918 -17.2918 -17.1349 -17.1349 -17.1207 -17.1207 -7.7099 -7.7099 -7.4567 -7.4567 -7.4274 -7.4274 -2.3912 -2.3912 -1.6307 -1.6307 -0.7654 -0.7654 -0.6040 -0.6040 0.0692 0.0692 0.3897 0.3897 1.3983 1.3983 1.4845 1.4845 1.6960 1.6960 1.8985 1.8985 2.1580 2.1580 2.3532 2.3532 2.6398 2.6398 4.2285 4.2285 8.7367 8.7367 11.0106 11.0106 12.8759 12.8759 12.9784 12.9784 k = 0.2639 0.5000-0.0000 ( 3440 PWs) bands (ev): -24.0546 -24.0546 -17.2870 -17.2870 -17.1351 -17.1351 -17.1203 -17.1203 -7.7108 -7.7108 -7.4581 -7.4581 -7.4275 -7.4275 -2.3927 -2.3927 -1.6995 -1.6995 -0.7801 -0.7801 -0.6300 -0.6300 0.0536 0.0536 0.3936 0.3936 1.4088 1.4088 1.4899 1.4899 1.6923 1.6923 1.9236 1.9236 2.1693 2.1693 2.3698 2.3698 2.6426 2.6426 4.3186 4.3186 8.7903 8.7903 11.0656 11.0656 12.8635 12.8635 12.9584 12.9584 k = 0.2778 0.5000-0.0000 ( 3444 PWs) bands (ev): -24.0545 -24.0545 -17.2822 -17.2822 -17.1353 -17.1353 -17.1199 -17.1199 -7.7116 -7.7116 -7.4596 -7.4596 -7.4276 -7.4276 -2.3943 -2.3943 -1.7664 -1.7664 -0.7959 -0.7959 -0.6526 -0.6526 0.0388 0.0388 0.3972 0.3972 1.4185 1.4185 1.4949 1.4949 1.6887 1.6887 1.9484 1.9484 2.1784 2.1784 2.3870 2.3870 2.6458 2.6458 4.4056 4.4056 8.8467 8.8467 11.1228 11.1228 12.8246 12.8246 12.9604 12.9604 k = 0.2917 0.5000-0.0000 ( 3452 PWs) bands (ev): -24.0543 -24.0543 -17.2775 -17.2775 -17.1355 -17.1355 -17.1195 -17.1195 -7.7125 -7.7125 -7.4610 -7.4610 -7.4276 -7.4276 -2.3961 -2.3961 -1.8308 -1.8308 -0.8126 -0.8126 -0.6720 -0.6720 0.0247 0.0247 0.4006 0.4006 1.4274 1.4274 1.4997 1.4997 1.6854 1.6854 1.9727 1.9727 2.1857 2.1857 2.4043 2.4043 2.6495 2.6495 4.4889 4.4889 8.9055 8.9055 11.1821 11.1821 12.7743 12.7743 12.9688 12.9688 k = 0.3056 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0541 -24.0541 -17.2729 -17.2729 -17.1357 -17.1357 -17.1190 -17.1190 -7.7133 -7.7133 -7.4624 -7.4624 -7.4276 -7.4276 -2.3982 -2.3982 -1.8922 -1.8922 -0.8299 -0.8299 -0.6886 -0.6886 0.0115 0.0115 0.4037 0.4037 1.4356 1.4356 1.5042 1.5042 1.6822 1.6822 1.9963 1.9963 2.1914 2.1914 2.4213 2.4213 2.6538 2.6538 4.5680 4.5680 8.9663 8.9663 11.2431 11.2431 12.7199 12.7199 12.9756 12.9756 k = 0.3194 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0540 -24.0540 -17.2684 -17.2684 -17.1360 -17.1360 -17.1186 -17.1186 -7.7141 -7.7141 -7.4637 -7.4637 -7.4276 -7.4276 -2.4006 -2.4006 -1.9503 -1.9503 -0.8472 -0.8472 -0.7030 -0.7030 -0.0009 -0.0009 0.4067 0.4067 1.4430 1.4430 1.5084 1.5084 1.6791 1.6791 2.0189 2.0189 2.1960 2.1960 2.4377 2.4377 2.6587 2.6587 4.6425 4.6425 9.0288 9.0288 11.3057 11.3057 12.6638 12.6638 12.9782 12.9782 k = 0.3333 0.5000-0.0000 ( 3442 PWs) bands (ev): -24.0538 -24.0538 -17.2642 -17.2642 -17.1362 -17.1362 -17.1182 -17.1182 -7.7149 -7.7149 -7.4650 -7.4650 -7.4276 -7.4276 -2.4033 -2.4033 -2.0046 -2.0046 -0.8643 -0.8643 -0.7153 -0.7153 -0.0123 -0.0123 0.4094 0.4094 1.4498 1.4498 1.5124 1.5124 1.6763 1.6763 2.0403 2.0403 2.1997 2.1997 2.4531 2.4531 2.6642 2.6642 4.7122 4.7122 9.0924 9.0924 11.3696 11.3696 12.6073 12.6073 12.9751 12.9751 k = 0.3472 0.5000-0.0000 ( 3454 PWs) bands (ev): -24.0537 -24.0537 -17.2601 -17.2601 -17.1364 -17.1364 -17.1178 -17.1178 -7.7156 -7.7156 -7.4663 -7.4663 -7.4276 -7.4276 -2.4066 -2.4066 -2.0548 -2.0548 -0.8809 -0.8809 -0.7261 -0.7261 -0.0229 -0.0229 0.4118 0.4118 1.4559 1.4559 1.5160 1.5160 1.6737 1.6737 2.0602 2.0602 2.2028 2.2028 2.4672 2.4672 2.6703 2.6703 4.7768 4.7768 9.1566 9.1566 11.4344 11.4344 12.5514 12.5514 12.9652 12.9652 k = 0.3611 0.5000-0.0000 ( 3454 PWs) bands (ev): -24.0535 -24.0535 -17.2563 -17.2563 -17.1367 -17.1367 -17.1174 -17.1174 -7.7164 -7.7164 -7.4675 -7.4675 -7.4275 -7.4275 -2.4103 -2.4103 -2.1005 -2.1005 -0.8965 -0.8965 -0.7356 -0.7356 -0.0325 -0.0325 0.4141 0.4141 1.4614 1.4614 1.5195 1.5195 1.6712 1.6712 2.0785 2.0785 2.2055 2.2055 2.4800 2.4800 2.6769 2.6769 4.8360 4.8360 9.2205 9.2205 11.4995 11.4995 12.4971 12.4971 12.9480 12.9480 k = 0.3750 0.5000-0.0000 ( 3458 PWs) bands (ev): -24.0534 -24.0534 -17.2527 -17.2527 -17.1369 -17.1369 -17.1170 -17.1170 -7.7170 -7.7170 -7.4686 -7.4686 -7.4275 -7.4275 -2.4148 -2.4148 -2.1414 -2.1414 -0.9111 -0.9111 -0.7439 -0.7439 -0.0412 -0.0412 0.4161 0.4161 1.4663 1.4663 1.5226 1.5226 1.6690 1.6690 2.0949 2.0949 2.2081 2.2081 2.4912 2.4912 2.6838 2.6838 4.8899 4.8899 9.2833 9.2833 11.5643 11.5643 12.4456 12.4456 12.9232 12.9232 k = 0.3889 0.5000-0.0000 ( 3458 PWs) bands (ev): -24.0533 -24.0533 -17.2494 -17.2494 -17.1371 -17.1371 -17.1166 -17.1166 -7.7176 -7.7176 -7.4696 -7.4696 -7.4274 -7.4274 -2.4200 -2.4200 -2.1773 -2.1773 -0.9244 -0.9244 -0.7511 -0.7511 -0.0490 -0.0490 0.4179 0.4179 1.4706 1.4706 1.5255 1.5255 1.6670 1.6670 2.1093 2.1093 2.2108 2.2108 2.5009 2.5009 2.6909 2.6909 4.9381 4.9381 9.3441 9.3441 11.6278 11.6278 12.3985 12.3985 12.8910 12.8910 k = 0.4028 0.5000-0.0000 ( 3458 PWs) bands (ev): -24.0532 -24.0532 -17.2465 -17.2465 -17.1373 -17.1373 -17.1163 -17.1163 -7.7182 -7.7182 -7.4705 -7.4705 -7.4274 -7.4274 -2.4259 -2.4259 -2.2079 -2.2079 -0.9363 -0.9363 -0.7574 -0.7574 -0.0559 -0.0559 0.4194 0.4194 1.4743 1.4743 1.5281 1.5281 1.6652 1.6652 2.1215 2.1215 2.2135 2.2135 2.5092 2.5092 2.6979 2.6979 4.9807 4.9807 9.4019 9.4019 11.6885 11.6885 12.3579 12.3579 12.8517 12.8517 k = 0.4167 0.5000-0.0000 ( 3472 PWs) bands (ev): -24.0531 -24.0531 -17.2439 -17.2439 -17.1375 -17.1375 -17.1160 -17.1160 -7.7187 -7.7187 -7.4713 -7.4713 -7.4274 -7.4274 -2.4325 -2.4325 -2.2333 -2.2333 -0.9468 -0.9468 -0.7628 -0.7628 -0.0618 -0.0618 0.4208 0.4208 1.4775 1.4775 1.5304 1.5304 1.6636 1.6636 2.1316 2.1316 2.2165 2.2165 2.5161 2.5161 2.7045 2.7045 5.0177 5.0177 9.4554 9.4554 11.7444 11.7444 12.3261 12.3261 12.8061 12.8061 k = 0.4306 0.5000-0.0000 ( 3464 PWs) bands (ev): -24.0530 -24.0530 -17.2416 -17.2416 -17.1376 -17.1376 -17.1157 -17.1157 -7.7191 -7.7191 -7.4720 -7.4720 -7.4273 -7.4273 -2.4394 -2.4394 -2.2536 -2.2536 -0.9557 -0.9557 -0.7673 -0.7673 -0.0668 -0.0668 0.4219 0.4219 1.4802 1.4802 1.5323 1.5323 1.6622 1.6622 2.1396 2.1396 2.2195 2.2195 2.5218 2.5218 2.7106 2.7106 5.0490 5.0490 9.5036 9.5036 11.7929 11.7929 12.3065 12.3065 12.7552 12.7552 k = 0.4444 0.5000-0.0000 ( 3464 PWs) bands (ev): -24.0530 -24.0530 -17.2398 -17.2398 -17.1378 -17.1378 -17.1155 -17.1155 -7.7195 -7.7195 -7.4726 -7.4726 -7.4273 -7.4273 -2.4463 -2.4463 -2.2691 -2.2691 -0.9631 -0.9631 -0.7710 -0.7710 -0.0709 -0.0709 0.4229 0.4229 1.4823 1.4823 1.5339 1.5339 1.6611 1.6611 2.1457 2.1457 2.2224 2.2224 2.5263 2.5263 2.7159 2.7159 5.0745 5.0745 9.5452 9.5452 11.8314 11.8314 12.3019 12.3019 12.7004 12.7004 k = 0.4583 0.5000-0.0000 ( 3456 PWs) bands (ev): -24.0529 -24.0529 -17.2383 -17.2383 -17.1379 -17.1379 -17.1153 -17.1153 -7.7197 -7.7197 -7.4730 -7.4730 -7.4272 -7.4272 -2.4525 -2.4525 -2.2804 -2.2804 -0.9689 -0.9689 -0.7739 -0.7739 -0.0740 -0.0740 0.4236 0.4236 1.4840 1.4840 1.5352 1.5352 1.6603 1.6603 2.1501 2.1501 2.2251 2.2251 2.5297 2.5297 2.7202 2.7202 5.0944 5.0944 9.5791 9.5791 11.8580 11.8580 12.3140 12.3140 12.6435 12.6435 k = 0.4722 0.5000-0.0000 ( 3464 PWs) bands (ev): -24.0529 -24.0529 -17.2373 -17.2373 -17.1380 -17.1380 -17.1152 -17.1152 -7.7199 -7.7199 -7.4733 -7.4733 -7.4272 -7.4272 -2.4574 -2.4574 -2.2880 -2.2880 -0.9731 -0.9731 -0.7760 -0.7760 -0.0763 -0.0763 0.4241 0.4241 1.4852 1.4852 1.5361 1.5361 1.6596 1.6596 2.1530 2.1530 2.2271 2.2271 2.5320 2.5320 2.7234 2.7234 5.1086 5.1086 9.6041 9.6041 11.8738 11.8738 12.3406 12.3406 12.5869 12.5869 k = 0.4861 0.5000-0.0000 ( 3468 PWs) bands (ev): -24.0528 -24.0528 -17.2367 -17.2367 -17.1380 -17.1380 -17.1151 -17.1151 -7.7201 -7.7201 -7.4736 -7.4736 -7.4272 -7.4272 -2.4606 -2.4606 -2.2924 -2.2924 -0.9755 -0.9755 -0.7772 -0.7772 -0.0777 -0.0777 0.4244 0.4244 1.4859 1.4859 1.5367 1.5367 1.6592 1.6592 2.1547 2.1547 2.2285 2.2285 2.5334 2.5334 2.7253 2.7253 5.1171 5.1171 9.6195 9.6195 11.8813 11.8813 12.3741 12.3741 12.5368 12.5368 k = 0.5000 0.5000-0.0000 ( 3468 PWs) bands (ev): -24.0528 -24.0528 -17.2364 -17.2364 -17.1380 -17.1380 -17.1151 -17.1151 -7.7201 -7.7201 -7.4736 -7.4736 -7.4272 -7.4272 -2.4616 -2.4616 -2.2938 -2.2938 -0.9764 -0.9764 -0.7776 -0.7776 -0.0781 -0.0781 0.4245 0.4245 1.4861 1.4861 1.5369 1.5369 1.6591 1.6591 2.1552 2.1552 2.2289 2.2289 2.5339 2.5339 2.7260 2.7260 5.1199 5.1199 9.6247 9.6247 11.8835 11.8835 12.3935 12.3935 12.5121 12.5121 k = 0.5000 0.5000-0.0000 ( 3468 PWs) bands (ev): -24.0528 -24.0528 -17.2364 -17.2364 -17.1380 -17.1380 -17.1151 -17.1151 -7.7201 -7.7201 -7.4736 -7.4736 -7.4272 -7.4272 -2.4616 -2.4616 -2.2938 -2.2938 -0.9764 -0.9764 -0.7776 -0.7776 -0.0781 -0.0781 0.4245 0.4245 1.4861 1.4861 1.5369 1.5369 1.6591 1.6591 2.1552 2.1552 2.2289 2.2289 2.5339 2.5339 2.7260 2.7260 5.1199 5.1199 9.6247 9.6247 11.8835 11.8835 12.3935 12.3935 12.5121 12.5121 k = 0.4902 0.4902-0.0000 ( 3468 PWs) bands (ev): -24.0528 -24.0528 -17.2367 -17.2367 -17.1380 -17.1380 -17.1151 -17.1151 -7.7201 -7.7201 -7.4736 -7.4736 -7.4272 -7.4272 -2.4606 -2.4606 -2.2924 -2.2924 -0.9755 -0.9755 -0.7772 -0.7772 -0.0777 -0.0777 0.4244 0.4244 1.4859 1.4859 1.5367 1.5367 1.6592 1.6592 2.1547 2.1547 2.2285 2.2285 2.5334 2.5334 2.7253 2.7253 5.1171 5.1171 9.6195 9.6195 11.8814 11.8814 12.3740 12.3740 12.5368 12.5368 k = 0.4804 0.4804-0.0000 ( 3464 PWs) bands (ev): -24.0529 -24.0529 -17.2373 -17.2373 -17.1380 -17.1380 -17.1152 -17.1152 -7.7199 -7.7199 -7.4733 -7.4733 -7.4272 -7.4272 -2.4573 -2.4573 -2.2882 -2.2882 -0.9730 -0.9730 -0.7760 -0.7760 -0.0763 -0.0763 0.4241 0.4241 1.4852 1.4852 1.5362 1.5362 1.6596 1.6596 2.1531 2.1531 2.2271 2.2271 2.5320 2.5320 2.7234 2.7234 5.1087 5.1087 9.6040 9.6040 11.8752 11.8752 12.3383 12.3383 12.5879 12.5879 k = 0.4706 0.4706-0.0000 ( 3462 PWs) bands (ev): -24.0529 -24.0529 -17.2383 -17.2383 -17.1379 -17.1379 -17.1153 -17.1153 -7.7197 -7.7197 -7.4730 -7.4730 -7.4272 -7.4272 -2.4518 -2.4518 -2.2811 -2.2811 -0.9689 -0.9689 -0.7739 -0.7739 -0.0741 -0.0741 0.4236 0.4236 1.4840 1.4840 1.5353 1.5353 1.6602 1.6602 2.1504 2.1504 2.2248 2.2248 2.5297 2.5297 2.7201 2.7201 5.0946 5.0946 9.5783 9.5783 11.8647 11.8647 12.3046 12.3046 12.6468 12.6468 k = 0.4608 0.4608-0.0000 ( 3468 PWs) bands (ev): -24.0530 -24.0530 -17.2398 -17.2398 -17.1378 -17.1378 -17.1155 -17.1155 -7.7195 -7.7195 -7.4726 -7.4726 -7.4273 -7.4273 -2.4442 -2.4442 -2.2713 -2.2713 -0.9631 -0.9631 -0.7711 -0.7711 -0.0709 -0.0709 0.4229 0.4229 1.4823 1.4823 1.5342 1.5342 1.6610 1.6610 2.1467 2.1467 2.2216 2.2216 2.5265 2.5265 2.7155 2.7155 5.0751 5.0751 9.5427 9.5427 11.8502 11.8502 12.2780 12.2780 12.7077 12.7077 k = 0.4510 0.4510-0.0000 ( 3464 PWs) bands (ev): -24.0530 -24.0530 -17.2416 -17.2416 -17.1377 -17.1377 -17.1157 -17.1157 -7.7191 -7.7191 -7.4720 -7.4720 -7.4273 -7.4273 -2.4343 -2.4343 -2.2587 -2.2587 -0.9557 -0.9557 -0.7674 -0.7674 -0.0669 -0.0669 0.4220 0.4220 1.4800 1.4800 1.5330 1.5330 1.6620 1.6620 2.1420 2.1420 2.2175 2.2175 2.5224 2.5224 2.7096 2.7096 5.0501 5.0501 9.4975 9.4975 11.8322 11.8322 12.2597 12.2597 12.7679 12.7679 k = 0.4412 0.4412-0.0000 ( 3466 PWs) bands (ev): -24.0531 -24.0531 -17.2439 -17.2439 -17.1375 -17.1375 -17.1160 -17.1160 -7.7187 -7.7187 -7.4713 -7.4713 -7.4274 -7.4274 -2.4224 -2.4224 -2.2433 -2.2433 -0.9467 -0.9467 -0.7629 -0.7629 -0.0620 -0.0620 0.4209 0.4209 1.4773 1.4773 1.5316 1.5316 1.6630 1.6630 2.1362 2.1362 2.2125 2.2125 2.5173 2.5173 2.7024 2.7024 5.0198 5.0198 9.4431 9.4431 11.8118 11.8118 12.2494 12.2494 12.8257 12.8257 k = 0.4314 0.4314-0.0000 ( 3466 PWs) bands (ev): -24.0532 -24.0532 -17.2465 -17.2465 -17.1373 -17.1373 -17.1164 -17.1164 -7.7182 -7.7182 -7.4705 -7.4705 -7.4274 -7.4274 -2.4082 -2.4082 -2.2252 -2.2252 -0.9361 -0.9361 -0.7576 -0.7576 -0.0562 -0.0562 0.4196 0.4196 1.4740 1.4740 1.5302 1.5302 1.6642 1.6642 2.1295 2.1295 2.2067 2.2067 2.5114 2.5114 2.6940 2.6940 4.9844 4.9844 9.3801 9.3801 11.7902 11.7902 12.2462 12.2462 12.8798 12.8798 k = 0.4216 0.4216-0.0000 ( 3458 PWs) bands (ev): -24.0533 -24.0533 -17.2495 -17.2495 -17.1372 -17.1372 -17.1167 -17.1167 -7.7177 -7.7177 -7.4696 -7.4696 -7.4275 -7.4275 -2.3919 -2.3919 -2.2045 -2.2045 -0.9239 -0.9239 -0.7515 -0.7515 -0.0496 -0.0496 0.4182 0.4182 1.4701 1.4701 1.5289 1.5289 1.6655 1.6655 2.1218 2.1218 2.2001 2.2001 2.5045 2.5045 2.6844 2.6844 4.9440 4.9440 9.3090 9.3090 11.7687 11.7687 12.2487 12.2487 12.9294 12.9294 k = 0.4118 0.4118-0.0000 ( 3460 PWs) bands (ev): -24.0534 -24.0534 -17.2528 -17.2528 -17.1370 -17.1370 -17.1172 -17.1172 -7.7171 -7.7171 -7.4686 -7.4686 -7.4275 -7.4275 -2.3736 -2.3736 -2.1811 -2.1811 -0.9102 -0.9102 -0.7445 -0.7445 -0.0421 -0.0421 0.4166 0.4166 1.4658 1.4658 1.5276 1.5276 1.6667 1.6667 2.1132 2.1132 2.1927 2.1927 2.4968 2.4968 2.6735 2.6735 4.8989 4.8989 9.2306 9.2306 11.7483 11.7483 12.2557 12.2557 12.9737 12.9737 k = 0.4020 0.4020-0.0000 ( 3458 PWs) bands (ev): -24.0536 -24.0536 -17.2565 -17.2565 -17.1368 -17.1368 -17.1176 -17.1176 -7.7164 -7.7164 -7.4676 -7.4676 -7.4276 -7.4276 -2.3531 -2.3531 -2.1551 -2.1551 -0.8950 -0.8950 -0.7368 -0.7368 -0.0338 -0.0338 0.4148 0.4148 1.4611 1.4611 1.5264 1.5264 1.6680 1.6680 2.1037 2.1037 2.1846 2.1846 2.4882 2.4882 2.6614 2.6614 4.8491 4.8491 9.1454 9.1454 11.7296 11.7296 12.2658 12.2658 13.0124 13.0124 k = 0.3922 0.3922-0.0000 ( 3454 PWs) bands (ev): -24.0537 -24.0537 -17.2604 -17.2604 -17.1366 -17.1366 -17.1181 -17.1181 -7.7157 -7.7157 -7.4664 -7.4664 -7.4277 -7.4277 -2.3305 -2.3305 -2.1266 -2.1266 -0.8783 -0.8783 -0.7282 -0.7282 -0.0247 -0.0247 0.4130 0.4130 1.4561 1.4561 1.5253 1.5253 1.6692 1.6692 2.0934 2.0934 2.1757 2.1757 2.4787 2.4787 2.6482 2.6482 4.7950 4.7950 9.0542 9.0542 11.7129 11.7129 12.2782 12.2782 13.0451 13.0451 k = 0.3824 0.3824-0.0000 ( 3440 PWs) bands (ev): -24.0539 -24.0539 -17.2646 -17.2646 -17.1365 -17.1365 -17.1186 -17.1186 -7.7150 -7.7150 -7.4652 -7.4652 -7.4277 -7.4277 -2.3059 -2.3059 -2.0956 -2.0956 -0.8601 -0.8601 -0.7187 -0.7187 -0.0148 -0.0148 0.4110 0.4110 1.4507 1.4507 1.5242 1.5242 1.6705 1.6705 2.0823 2.0823 2.1662 2.1662 2.4683 2.4683 2.6339 2.6339 4.7367 4.7367 8.9576 8.9576 11.6986 11.6986 12.2919 12.2919 13.0718 13.0718 k = 0.3725 0.3725-0.0000 ( 3436 PWs) bands (ev): -24.0540 -24.0540 -17.2691 -17.2691 -17.1363 -17.1363 -17.1192 -17.1192 -7.7143 -7.7143 -7.4639 -7.4639 -7.4278 -7.4278 -2.2793 -2.2793 -2.0623 -2.0623 -0.8406 -0.8406 -0.7084 -0.7084 -0.0042 -0.0042 0.4090 0.4090 1.4452 1.4452 1.5232 1.5232 1.6717 1.6717 2.0706 2.0706 2.1560 2.1560 2.4571 2.4571 2.6185 2.6185 4.6746 4.6746 8.8563 8.8563 11.6864 11.6864 12.3061 12.3061 13.0919 13.0919 k = 0.3627 0.3627-0.0000 ( 3445 PWs) bands (ev): -24.0542 -24.0542 -17.2739 -17.2739 -17.1362 -17.1362 -17.1198 -17.1198 -7.7135 -7.7135 -7.4626 -7.4626 -7.4279 -7.4279 -2.2508 -2.2508 -2.0267 -2.0267 -0.8198 -0.8198 -0.6972 -0.6972 0.0071 0.0071 0.4069 0.4069 1.4395 1.4395 1.5222 1.5222 1.6729 1.6729 2.0581 2.0581 2.1452 2.1452 2.4451 2.4451 2.6020 2.6020 4.6087 4.6087 8.7510 8.7510 11.6764 11.6764 12.3201 12.3201 13.1052 13.1052 k = 0.3529 0.3529-0.0000 ( 3445 PWs) bands (ev): -24.0544 -24.0544 -17.2789 -17.2789 -17.1360 -17.1360 -17.1204 -17.1204 -7.7127 -7.7127 -7.4612 -7.4612 -7.4280 -7.4280 -2.2203 -2.2203 -1.9889 -1.9889 -0.7978 -0.7978 -0.6851 -0.6851 0.0190 0.0190 0.4048 0.4048 1.4338 1.4338 1.5212 1.5212 1.6740 1.6740 2.0451 2.0451 2.1339 2.1339 2.4322 2.4322 2.5845 2.5845 4.5393 4.5393 8.6422 8.6422 11.6682 11.6682 12.3334 12.3334 13.1112 13.1112 k = 0.3431 0.3431-0.0000 ( 3437 PWs) bands (ev): -24.0546 -24.0546 -17.2841 -17.2841 -17.1359 -17.1359 -17.1210 -17.1210 -7.7119 -7.7119 -7.4598 -7.4598 -7.4281 -7.4281 -2.1879 -2.1879 -1.9490 -1.9490 -0.7746 -0.7746 -0.6721 -0.6721 0.0316 0.0316 0.4028 0.4028 1.4281 1.4281 1.5201 1.5201 1.6751 1.6751 2.0317 2.0317 2.1220 2.1220 2.4185 2.4185 2.5661 2.5661 4.4668 4.4668 8.5304 8.5304 11.6618 11.6618 12.3454 12.3454 13.1091 13.1091 k = 0.3333 0.3333-0.0000 ( 3437 PWs) bands (ev): -24.0549 -24.0549 -17.2895 -17.2895 -17.1358 -17.1358 -17.1217 -17.1217 -7.7112 -7.7112 -7.4584 -7.4584 -7.4282 -7.4282 -2.1536 -2.1536 -1.9071 -1.9071 -0.7504 -0.7504 -0.6580 -0.6580 0.0446 0.0446 0.4009 0.4009 1.4225 1.4225 1.5190 1.5190 1.6762 1.6762 2.0178 2.0178 2.1097 2.1097 2.4040 2.4040 2.5467 2.5467 4.3912 4.3912 8.4162 8.4162 11.6567 11.6567 12.3557 12.3557 13.0986 13.0986 k = 0.3235 0.3235-0.0000 ( 3437 PWs) bands (ev): -24.0551 -24.0551 -17.2950 -17.2950 -17.1357 -17.1357 -17.1223 -17.1223 -7.7104 -7.7104 -7.4571 -7.4571 -7.4282 -7.4282 -2.1175 -2.1175 -1.8634 -1.8634 -0.7254 -0.7254 -0.6427 -0.6427 0.0581 0.0581 0.3992 0.3992 1.4170 1.4170 1.5178 1.5178 1.6773 1.6773 2.0036 2.0036 2.0970 2.0970 2.3887 2.3887 2.5265 2.5265 4.3130 4.3130 8.3000 8.3000 11.6529 11.6529 12.3638 12.3638 13.0793 13.0793 k = 0.3137 0.3137-0.0000 ( 3443 PWs) bands (ev): -24.0553 -24.0553 -17.3007 -17.3007 -17.1356 -17.1356 -17.1230 -17.1230 -7.7096 -7.7096 -7.4557 -7.4557 -7.4283 -7.4283 -2.0796 -2.0796 -1.8180 -1.8180 -0.6997 -0.6997 -0.6262 -0.6262 0.0718 0.0718 0.3979 0.3979 1.4117 1.4117 1.5164 1.5164 1.6784 1.6784 1.9892 1.9892 2.0839 2.0839 2.3726 2.3726 2.5055 2.5055 4.2321 4.2321 8.1822 8.1822 11.6500 11.6500 12.3694 12.3694 13.0517 13.0517 k = 0.3039 0.3039-0.0000 ( 3451 PWs) bands (ev): -24.0556 -24.0556 -17.3065 -17.3065 -17.1356 -17.1356 -17.1237 -17.1237 -7.7089 -7.7089 -7.4543 -7.4543 -7.4284 -7.4284 -2.0400 -2.0400 -1.7710 -1.7710 -0.6736 -0.6736 -0.6081 -0.6081 0.0857 0.0857 0.3970 0.3970 1.4065 1.4065 1.5149 1.5149 1.6796 1.6796 1.9746 1.9746 2.0705 2.0705 2.3558 2.3558 2.4837 2.4837 4.1490 4.1490 8.0632 8.0632 11.6479 11.6479 12.3723 12.3723 13.0165 13.0165 k = 0.2941 0.2941-0.0000 ( 3463 PWs) bands (ev): -24.0558 -24.0558 -17.3125 -17.3125 -17.1355 -17.1355 -17.1243 -17.1243 -7.7082 -7.7082 -7.4530 -7.4530 -7.4286 -7.4286 -1.9987 -1.9987 -1.7226 -1.7226 -0.6476 -0.6476 -0.5883 -0.5883 0.0996 0.0996 0.3969 0.3969 1.4016 1.4016 1.5132 1.5132 1.6808 1.6808 1.9600 1.9600 2.0568 2.0568 2.3381 2.3381 2.4613 2.4613 4.0639 4.0639 7.9434 7.9434 11.6463 11.6463 12.3724 12.3724 12.9750 12.9750 k = 0.2843 0.2843-0.0000 ( 3465 PWs) bands (ev): -24.0561 -24.0561 -17.3185 -17.3185 -17.1355 -17.1355 -17.1250 -17.1250 -7.7075 -7.7075 -7.4517 -7.4517 -7.4287 -7.4287 -1.9559 -1.9559 -1.6729 -1.6729 -0.6218 -0.6218 -0.5663 -0.5663 0.1132 0.1132 0.3976 0.3976 1.3968 1.3968 1.5113 1.5113 1.6821 1.6821 1.9455 1.9455 2.0429 2.0429 2.3197 2.3197 2.4383 2.4383 3.9769 3.9769 7.8231 7.8231 11.6450 11.6450 12.3696 12.3696 12.9284 12.9284 k = 0.2745 0.2745-0.0000 ( 3467 PWs) bands (ev): -24.0564 -24.0564 -17.3245 -17.3245 -17.1355 -17.1355 -17.1257 -17.1257 -7.7069 -7.7069 -7.4505 -7.4505 -7.4288 -7.4288 -1.9115 -1.9115 -1.6222 -1.6222 -0.5968 -0.5968 -0.5419 -0.5419 0.1263 0.1263 0.3995 0.3995 1.3924 1.3924 1.5091 1.5091 1.6835 1.6835 1.9311 1.9311 2.0288 2.0288 2.3006 2.3006 2.4146 2.4146 3.8882 3.8882 7.7026 7.7026 11.6438 11.6438 12.3638 12.3638 12.8782 12.8782 k = 0.2647 0.2647-0.0000 ( 3459 PWs) bands (ev): -24.0566 -24.0566 -17.3306 -17.3306 -17.1355 -17.1355 -17.1263 -17.1263 -7.7062 -7.7062 -7.4493 -7.4493 -7.4289 -7.4289 -1.8656 -1.8656 -1.5707 -1.5707 -0.5723 -0.5723 -0.5151 -0.5151 0.1385 0.1385 0.4029 0.4029 1.3881 1.3881 1.5068 1.5068 1.6851 1.6851 1.9171 1.9171 2.0147 2.0147 2.2808 2.2808 2.3906 2.3906 3.7982 3.7982 7.5822 7.5822 11.6427 11.6427 12.3553 12.3553 12.8252 12.8252 k = 0.2549 0.2549-0.0000 ( 3455 PWs) bands (ev): -24.0569 -24.0569 -17.3366 -17.3366 -17.1355 -17.1355 -17.1270 -17.1270 -7.7056 -7.7056 -7.4481 -7.4481 -7.4290 -7.4290 -1.8183 -1.8183 -1.5185 -1.5185 -0.5483 -0.5483 -0.4864 -0.4864 0.1496 0.1496 0.4081 0.4081 1.3840 1.3840 1.5041 1.5041 1.6869 1.6869 1.9034 1.9034 2.0004 2.0004 2.2603 2.2603 2.3660 2.3660 3.7069 3.7069 7.4621 7.4621 11.6415 11.6415 12.3440 12.3440 12.7706 12.7706 k = 0.2451 0.2451-0.0000 ( 3455 PWs) bands (ev): -24.0572 -24.0572 -17.3427 -17.3427 -17.1355 -17.1355 -17.1276 -17.1276 -7.7051 -7.7051 -7.4470 -7.4470 -7.4292 -7.4292 -1.7698 -1.7698 -1.4660 -1.4660 -0.5243 -0.5243 -0.4560 -0.4560 0.1592 0.1592 0.4154 0.4154 1.3801 1.3801 1.5012 1.5012 1.6889 1.6889 1.8901 1.8901 1.9862 1.9862 2.2391 2.2391 2.3412 2.3412 3.6146 3.6146 7.3427 7.3427 11.6399 11.6399 12.3303 12.3303 12.7150 12.7150 k = 0.2353 0.2353-0.0000 ( 3463 PWs) bands (ev): -24.0574 -24.0574 -17.3488 -17.3488 -17.1355 -17.1355 -17.1283 -17.1283 -7.7046 -7.7046 -7.4459 -7.4459 -7.4293 -7.4293 -1.7201 -1.7201 -1.4134 -1.4134 -0.5000 -0.5000 -0.4245 -0.4245 0.1671 0.1671 0.4251 0.4251 1.3762 1.3762 1.4979 1.4979 1.6911 1.6911 1.8775 1.8775 1.9720 1.9720 2.2172 2.2172 2.3160 2.3160 3.5215 3.5215 7.2242 7.2242 11.6380 11.6380 12.3144 12.3144 12.6590 12.6590 k = 0.2255 0.2255-0.0000 ( 3463 PWs) bands (ev): -24.0577 -24.0577 -17.3547 -17.3547 -17.1355 -17.1355 -17.1289 -17.1289 -7.7041 -7.7041 -7.4450 -7.4450 -7.4295 -7.4295 -1.6693 -1.6693 -1.3609 -1.3609 -0.4750 -0.4750 -0.3923 -0.3923 0.1730 0.1730 0.4374 0.4374 1.3725 1.3725 1.4944 1.4944 1.6936 1.6936 1.8654 1.8654 1.9579 1.9579 2.1948 2.1948 2.2905 2.2905 3.4279 3.4279 7.1069 7.1069 11.6356 11.6356 12.2965 12.2965 12.6033 12.6033 k = 0.2157 0.2157-0.0000 ( 3463 PWs) bands (ev): -24.0580 -24.0580 -17.3606 -17.3606 -17.1356 -17.1356 -17.1295 -17.1295 -7.7037 -7.7037 -7.4440 -7.4440 -7.4297 -7.4297 -1.6175 -1.6175 -1.3089 -1.3089 -0.4491 -0.4491 -0.3595 -0.3595 0.1770 0.1770 0.4524 0.4524 1.3688 1.3688 1.4907 1.4907 1.6964 1.6964 1.8540 1.8540 1.9439 1.9439 2.1718 2.1718 2.2649 2.2649 3.3339 3.3339 6.9910 6.9910 11.6327 11.6327 12.2770 12.2770 12.5482 12.5482 k = 0.2059 0.2059-0.0000 ( 3463 PWs) bands (ev): -24.0583 -24.0583 -17.3665 -17.3665 -17.1356 -17.1356 -17.1300 -17.1300 -7.7033 -7.7033 -7.4431 -7.4431 -7.4299 -7.4299 -1.5649 -1.5649 -1.2576 -1.2576 -0.4220 -0.4220 -0.3266 -0.3266 0.1791 0.1791 0.4698 0.4698 1.3651 1.3651 1.4867 1.4867 1.6996 1.6996 1.8434 1.8434 1.9301 1.9301 2.1484 2.1484 2.2391 2.2391 3.2397 3.2397 6.8768 6.8768 11.6291 11.6291 12.2561 12.2561 12.4940 12.4940 k = 0.1961 0.1961-0.0000 ( 3469 PWs) bands (ev): -24.0585 -24.0585 -17.3721 -17.3721 -17.1356 -17.1356 -17.1306 -17.1306 -7.7030 -7.7030 -7.4423 -7.4423 -7.4301 -7.4301 -1.5116 -1.5116 -1.2074 -1.2074 -0.3938 -0.3938 -0.2938 -0.2938 0.1796 0.1796 0.4897 0.4897 1.3613 1.3613 1.4826 1.4826 1.7031 1.7031 1.8336 1.8336 1.9166 1.9166 2.1247 2.1247 2.2132 2.2132 3.1455 3.1455 6.7645 6.7645 11.6248 11.6248 12.2341 12.2341 12.4413 12.4413 k = 0.1863 0.1863-0.0000 ( 3473 PWs) bands (ev): -24.0588 -24.0588 -17.3777 -17.3777 -17.1357 -17.1357 -17.1311 -17.1311 -7.7027 -7.7027 -7.4416 -7.4416 -7.4304 -7.4304 -1.4577 -1.4577 -1.1585 -1.1585 -0.3642 -0.3642 -0.2612 -0.2612 0.1786 0.1786 0.5118 0.5118 1.3575 1.3575 1.4782 1.4782 1.7070 1.7070 1.8246 1.8246 1.9034 1.9034 2.1007 2.1007 2.1872 2.1872 3.0516 3.0516 6.6546 6.6546 11.6198 11.6198 12.2114 12.2114 12.3902 12.3902 k = 0.1765 0.1765-0.0000 ( 3471 PWs) bands (ev): -24.0590 -24.0590 -17.3831 -17.3831 -17.1357 -17.1357 -17.1316 -17.1316 -7.7025 -7.7025 -7.4409 -7.4409 -7.4307 -7.4307 -1.4034 -1.4034 -1.1114 -1.1114 -0.3332 -0.3332 -0.2292 -0.2292 0.1765 0.1765 0.5357 0.5357 1.3537 1.3537 1.4737 1.4737 1.7113 1.7113 1.8164 1.8164 1.8905 1.8905 2.0765 2.0765 2.1611 2.1611 2.9582 2.9582 6.5471 6.5471 11.6140 11.6140 12.1883 12.1883 12.3410 12.3410 k = 0.1667 0.1667-0.0000 ( 3465 PWs) bands (ev): -24.0593 -24.0593 -17.3883 -17.3883 -17.1357 -17.1357 -17.1321 -17.1321 -7.7023 -7.7023 -7.4402 -7.4402 -7.4310 -7.4310 -1.3489 -1.3489 -1.0662 -1.0662 -0.3008 -0.3008 -0.1980 -0.1980 0.1737 0.1737 0.5612 0.5612 1.3498 1.3498 1.4691 1.4691 1.7160 1.7160 1.8090 1.8090 1.8780 1.8780 2.0524 2.0524 2.1350 2.1350 2.8656 2.8656 6.4425 6.4425 11.6074 11.6074 12.1649 12.1649 12.2940 12.2940 k = 0.1569 0.1569-0.0000 ( 3477 PWs) bands (ev): -24.0595 -24.0595 -17.3933 -17.3933 -17.1358 -17.1358 -17.1325 -17.1325 -7.7021 -7.7021 -7.4396 -7.4396 -7.4313 -7.4313 -1.2945 -1.2945 -1.0232 -1.0232 -0.2671 -0.2671 -0.1680 -0.1680 0.1704 0.1704 0.5880 0.5880 1.3461 1.3461 1.4643 1.4643 1.7210 1.7210 1.8024 1.8024 1.8660 1.8660 2.0284 2.0284 2.1089 2.1089 2.7739 2.7739 6.3411 6.3411 11.5999 11.5999 12.1416 12.1416 12.2494 12.2494 k = 0.1471 0.1471-0.0000 ( 3469 PWs) bands (ev): -24.0598 -24.0598 -17.3981 -17.3981 -17.1358 -17.1358 -17.1329 -17.1329 -7.7020 -7.7020 -7.4390 -7.4390 -7.4316 -7.4316 -1.2402 -1.2402 -0.9826 -0.9826 -0.2322 -0.2322 -0.1394 -0.1394 0.1670 0.1670 0.6159 0.6159 1.3426 1.3426 1.4595 1.4595 1.7263 1.7263 1.7966 1.7966 1.8544 1.8544 2.0047 2.0047 2.0827 2.0827 2.6834 2.6834 6.2431 6.2431 11.5917 11.5917 12.1186 12.1186 12.2075 12.2075 k = 0.1373 0.1373-0.0000 ( 3469 PWs) bands (ev): -24.0600 -24.0600 -17.4027 -17.4027 -17.1358 -17.1358 -17.1333 -17.1333 -7.7019 -7.7019 -7.4385 -7.4385 -7.4319 -7.4319 -1.1865 -1.1865 -0.9447 -0.9447 -0.1965 -0.1965 -0.1124 -0.1124 0.1641 0.1641 0.6445 0.6445 1.3394 1.3394 1.4546 1.4546 1.7318 1.7318 1.7915 1.7915 1.8434 1.8434 1.9815 1.9815 2.0566 2.0566 2.5945 2.5945 6.1489 6.1489 11.5828 11.5828 12.0961 12.0961 12.1683 12.1683 k = 0.1275 0.1275-0.0000 ( 3465 PWs) bands (ev): -24.0602 -24.0602 -17.4070 -17.4070 -17.1358 -17.1358 -17.1337 -17.1337 -7.7018 -7.7018 -7.4380 -7.4380 -7.4322 -7.4322 -1.1335 -1.1335 -0.9094 -0.9094 -0.1606 -0.1606 -0.0872 -0.0872 0.1620 0.1620 0.6735 0.6735 1.3368 1.3368 1.4496 1.4496 1.7374 1.7374 1.7872 1.7872 1.8329 1.8329 1.9591 1.9591 2.0306 2.0306 2.5074 2.5074 6.0589 6.0589 11.5731 11.5731 12.0743 12.0743 12.1320 12.1320 k = 0.1176 0.1176-0.0000 ( 3473 PWs) bands (ev): -24.0604 -24.0604 -17.4111 -17.4111 -17.1359 -17.1359 -17.1341 -17.1341 -7.7017 -7.7017 -7.4376 -7.4376 -7.4326 -7.4326 -1.0815 -1.0815 -0.8771 -0.8771 -0.1260 -0.1260 -0.0632 -0.0632 0.1614 0.1614 0.7026 0.7026 1.3349 1.3349 1.4444 1.4444 1.7430 1.7430 1.7837 1.7837 1.8230 1.8230 1.9374 1.9374 2.0048 2.0048 2.4226 2.4226 5.9734 5.9734 11.5629 11.5629 12.0534 12.0534 12.0987 12.0987 k = 0.1078 0.1078-0.0000 ( 3463 PWs) bands (ev): -24.0606 -24.0606 -17.4149 -17.4149 -17.1359 -17.1359 -17.1344 -17.1344 -7.7017 -7.7017 -7.4372 -7.4372 -7.4329 -7.4329 -1.0310 -1.0310 -0.8475 -0.8475 -0.0954 -0.0954 -0.0386 -0.0386 0.1628 0.1628 0.7313 0.7313 1.3341 1.3341 1.4392 1.4392 1.7482 1.7482 1.7811 1.7811 1.8137 1.8137 1.9169 1.9169 1.9793 1.9793 2.3403 2.3403 5.8928 5.8928 11.5523 11.5523 12.0336 12.0336 12.0685 12.0685 k = 0.0980 0.0980-0.0000 ( 3451 PWs) bands (ev): -24.0608 -24.0608 -17.4184 -17.4184 -17.1359 -17.1359 -17.1346 -17.1346 -7.7016 -7.7016 -7.4368 -7.4368 -7.4332 -7.4332 -0.9821 -0.9821 -0.8207 -0.8207 -0.0727 -0.0727 -0.0104 -0.0104 0.1665 0.1665 0.7593 0.7593 1.3345 1.3345 1.4340 1.4340 1.7528 1.7528 1.7794 1.7794 1.8051 1.8051 1.8975 1.8975 1.9543 1.9543 2.2611 2.2611 5.8175 5.8175 11.5415 11.5415 12.0151 12.0151 12.0413 12.0413 k = 0.0882 0.0882-0.0000 ( 3461 PWs) bands (ev): -24.0610 -24.0610 -17.4216 -17.4216 -17.1359 -17.1359 -17.1349 -17.1349 -7.7017 -7.7017 -7.4365 -7.4365 -7.4336 -7.4336 -0.9355 -0.9355 -0.7968 -0.7968 -0.0592 -0.0592 0.0223 0.0223 0.1724 0.1724 0.7861 0.7861 1.3364 1.3364 1.4287 1.4287 1.7562 1.7562 1.7790 1.7790 1.7971 1.7971 1.8796 1.8796 1.9300 1.9300 2.1854 2.1854 5.7478 5.7478 11.5306 11.5306 11.9979 11.9979 12.0172 12.0172 k = 0.0784 0.0784-0.0000 ( 3451 PWs) bands (ev): -24.0611 -24.0611 -17.4245 -17.4245 -17.1359 -17.1359 -17.1351 -17.1351 -7.7016 -7.7016 -7.4362 -7.4362 -7.4339 -7.4339 -0.8914 -0.8914 -0.7756 -0.7756 -0.0529 -0.0529 0.0571 0.0571 0.1803 0.1803 0.8113 0.8113 1.3400 1.3400 1.4235 1.4235 1.7581 1.7581 1.7795 1.7795 1.7902 1.7902 1.8631 1.8631 1.9066 1.9066 2.1139 2.1139 5.6842 5.6842 11.5200 11.5200 11.9822 11.9822 11.9960 11.9960 k = 0.0686 0.0686-0.0000 ( 3447 PWs) bands (ev): -24.0612 -24.0612 -17.4271 -17.4271 -17.1360 -17.1360 -17.1353 -17.1353 -7.7017 -7.7017 -7.4359 -7.4359 -7.4341 -7.4341 -0.8504 -0.8504 -0.7571 -0.7571 -0.0514 -0.0514 0.0918 0.0918 0.1894 0.1894 0.8344 0.8344 1.3454 1.3454 1.4185 1.4185 1.7586 1.7586 1.7791 1.7791 1.7858 1.7858 1.8483 1.8483 1.8847 1.8847 2.0474 2.0474 5.6270 5.6270 11.5098 11.5098 11.9681 11.9681 11.9777 11.9777 k = 0.0588 0.0588-0.0000 ( 3439 PWs) bands (ev): -24.0613 -24.0613 -17.4293 -17.4293 -17.1360 -17.1360 -17.1355 -17.1355 -7.7017 -7.7017 -7.4357 -7.4357 -7.4344 -7.4344 -0.8130 -0.8130 -0.7412 -0.7412 -0.0531 -0.0531 0.1249 0.1249 0.1991 0.1991 0.8549 0.8549 1.3526 1.3526 1.4137 1.4137 1.7583 1.7583 1.7749 1.7749 1.7859 1.7859 1.8349 1.8349 1.8649 1.8649 1.9867 1.9867 5.5766 5.5766 11.5004 11.5004 11.9558 11.9558 11.9621 11.9621 k = 0.0490 0.0490-0.0000 ( 3435 PWs) bands (ev): -24.0614 -24.0614 -17.4313 -17.4313 -17.1360 -17.1360 -17.1357 -17.1357 -7.7017 -7.7017 -7.4355 -7.4355 -7.4346 -7.4346 -0.7799 -0.7799 -0.7279 -0.7279 -0.0567 -0.0567 0.1553 0.1553 0.2084 0.2084 0.8727 0.8727 1.3613 1.3613 1.4092 1.4092 1.7576 1.7576 1.7697 1.7697 1.7865 1.7865 1.8223 1.8223 1.8482 1.8482 1.9332 1.9332 5.5332 5.5332 11.4920 11.4920 11.9452 11.9452 11.9491 11.9491 k = 0.0392 0.0392-0.0000 ( 3417 PWs) bands (ev): -24.0615 -24.0615 -17.4329 -17.4329 -17.1360 -17.1360 -17.1358 -17.1358 -7.7017 -7.7017 -7.4353 -7.4353 -7.4347 -7.4347 -0.7515 -0.7515 -0.7171 -0.7171 -0.0612 -0.0612 0.1819 0.1819 0.2168 0.2168 0.8873 0.8873 1.3711 1.3711 1.4054 1.4054 1.7566 1.7566 1.7649 1.7649 1.7857 1.7857 1.8094 1.8094 1.8360 1.8360 1.8889 1.8889 5.4973 5.4973 11.4847 11.4847 11.9364 11.9364 11.9387 11.9387 k = 0.0294 0.0294-0.0000 ( 3417 PWs) bands (ev): -24.0616 -24.0616 -17.4341 -17.4341 -17.1360 -17.1360 -17.1359 -17.1359 -7.7017 -7.7017 -7.4352 -7.4352 -7.4349 -7.4349 -0.7287 -0.7287 -0.7087 -0.7087 -0.0657 -0.0657 0.2037 0.2037 0.2239 0.2239 0.8988 0.8988 1.3809 1.3809 1.4021 1.4021 1.7556 1.7556 1.7605 1.7605 1.7819 1.7819 1.7958 1.7958 1.8289 1.8289 1.8564 1.8564 5.4691 5.4691 11.4789 11.4789 11.9295 11.9295 11.9308 11.9308 k = 0.0196 0.0196-0.0000 ( 3417 PWs) bands (ev): -24.0616 -24.0616 -17.4350 -17.4350 -17.1360 -17.1360 -17.1359 -17.1359 -7.7017 -7.7017 -7.4351 -7.4351 -7.4350 -7.4350 -0.7118 -0.7118 -0.7027 -0.7027 -0.0695 -0.0695 0.2200 0.2200 0.2291 0.2291 0.9069 0.9069 1.3895 1.3895 1.3997 1.3997 1.7546 1.7546 1.7570 1.7570 1.7717 1.7717 1.7870 1.7870 1.8256 1.8256 1.8365 1.8365 5.4488 5.4488 11.4746 11.4746 11.9246 11.9246 11.9251 11.9251 k = 0.0098 0.0098-0.0000 ( 3413 PWs) bands (ev): -24.0617 -24.0617 -17.4355 -17.4355 -17.1360 -17.1360 -17.1360 -17.1360 -7.7017 -7.7017 -7.4351 -7.4351 -7.4351 -7.4351 -0.7015 -0.7015 -0.6992 -0.6992 -0.0721 -0.0721 0.2301 0.2301 0.2324 0.2324 0.9118 0.9118 1.3956 1.3956 1.3982 1.3982 1.7539 1.7539 1.7545 1.7545 1.7602 1.7602 1.7835 1.7835 1.8242 1.8242 1.8268 1.8268 5.4365 5.4365 11.4719 11.4719 11.9216 11.9216 11.9217 11.9217 k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -24.0617 -24.0617 -17.4357 -17.4357 -17.1360 -17.1360 -17.1360 -17.1360 -7.7017 -7.7017 -7.4351 -7.4351 -7.4351 -7.4351 -0.6980 -0.6980 -0.6980 -0.6980 -0.0730 -0.0730 0.2335 0.2335 0.2335 0.2335 0.9135 0.9135 1.3977 1.3977 1.3977 1.3977 1.7536 1.7536 1.7536 1.7536 1.7557 1.7557 1.7826 1.7826 1.8239 1.8239 1.8239 1.8239 5.4324 5.4324 11.4711 11.4711 11.9206 11.9206 11.9206 11.9206 k = 0.0000 0.0000 0.0000 ( 3407 PWs) bands (ev): -24.0617 -24.0617 -17.4357 -17.4357 -17.1360 -17.1360 -17.1360 -17.1360 -7.7017 -7.7017 -7.4351 -7.4351 -7.4351 -7.4351 -0.6980 -0.6980 -0.6980 -0.6980 -0.0730 -0.0730 0.2335 0.2335 0.2335 0.2335 0.9135 0.9135 1.3977 1.3977 1.3977 1.3977 1.7536 1.7536 1.7536 1.7536 1.7557 1.7557 1.7826 1.7826 1.8239 1.8239 1.8239 1.8239 5.4324 5.4324 11.4711 11.4711 11.9206 11.9206 11.9206 11.9206 k = 0.0081 0.0081 0.0081 ( 3419 PWs) bands (ev): -24.0617 -24.0617 -17.4355 -17.4355 -17.1360 -17.1360 -17.1360 -17.1360 -7.7017 -7.7017 -7.4351 -7.4351 -7.4351 -7.4351 -0.7009 -0.7009 -0.6998 -0.6998 -0.0721 -0.0721 0.2310 0.2310 0.2313 0.2313 0.9118 0.9118 1.3953 1.3953 1.3985 1.3985 1.7541 1.7541 1.7545 1.7545 1.7601 1.7601 1.7836 1.7836 1.8241 1.8241 1.8269 1.8269 5.4366 5.4366 11.4720 11.4720 11.9217 11.9217 11.9217 11.9217 k = 0.0161 0.0161 0.0161 ( 3419 PWs) bands (ev): -24.0616 -24.0616 -17.4350 -17.4350 -17.1360 -17.1360 -17.1359 -17.1359 -7.7017 -7.7017 -7.4351 -7.4351 -7.4350 -7.4350 -0.7095 -0.7095 -0.7053 -0.7053 -0.0695 -0.0695 0.2237 0.2237 0.2250 0.2250 0.9068 0.9068 1.3886 1.3886 1.4006 1.4006 1.7555 1.7555 1.7571 1.7571 1.7712 1.7712 1.7869 1.7869 1.8262 1.8262 1.8361 1.8361 5.4490 5.4490 11.4746 11.4746 11.9248 11.9248 11.9250 11.9250 k = 0.0242 0.0242 0.0242 ( 3419 PWs) bands (ev): -24.0616 -24.0616 -17.4341 -17.4341 -17.1360 -17.1360 -17.1359 -17.1359 -7.7017 -7.7017 -7.4352 -7.4352 -7.4349 -7.4349 -0.7235 -0.7235 -0.7144 -0.7144 -0.0656 -0.0656 0.2117 0.2117 0.2148 0.2148 0.8984 0.8984 1.3791 1.3791 1.4040 1.4040 1.7576 1.7576 1.7607 1.7607 1.7824 1.7824 1.7922 1.7922 1.8358 1.8358 1.8520 1.8520 5.4696 5.4696 11.4791 11.4791 11.9300 11.9300 11.9305 11.9305 k = 0.0323 0.0323 0.0323 ( 3419 PWs) bands (ev): -24.0615 -24.0615 -17.4328 -17.4328 -17.1360 -17.1360 -17.1357 -17.1357 -7.7017 -7.7017 -7.4353 -7.4353 -7.4347 -7.4347 -0.7425 -0.7425 -0.7271 -0.7271 -0.0608 -0.0608 0.1953 0.1953 0.2008 0.2008 0.8866 0.8866 1.3682 1.3682 1.4087 1.4087 1.7600 1.7600 1.7649 1.7649 1.7910 1.7910 1.7944 1.7944 1.8600 1.8600 1.8745 1.8745 5.4981 5.4981 11.4853 11.4853 11.9372 11.9372 11.9381 11.9381 k = 0.0403 0.0403 0.0403 ( 3440 PWs) bands (ev): -24.0614 -24.0614 -17.4312 -17.4312 -17.1360 -17.1360 -17.1356 -17.1356 -7.7017 -7.7017 -7.4355 -7.4355 -7.4346 -7.4346 -0.7659 -0.7659 -0.7432 -0.7432 -0.0560 -0.0560 0.1747 0.1747 0.1836 0.1836 0.8712 0.8712 1.3573 1.3573 1.4146 1.4146 1.7626 1.7626 1.7695 1.7695 1.7921 1.7921 1.7999 1.7999 1.8958 1.8958 1.9036 1.9036 5.5343 5.5343 11.4933 11.4933 11.9465 11.9465 11.9477 11.9477 k = 0.0484 0.0484 0.0484 ( 3446 PWs) bands (ev): -24.0613 -24.0613 -17.4292 -17.4292 -17.1360 -17.1360 -17.1355 -17.1355 -7.7017 -7.7017 -7.4357 -7.4357 -7.4344 -7.4344 -0.7932 -0.7932 -0.7626 -0.7626 -0.0516 -0.0516 0.1506 0.1506 0.1636 0.1636 0.8524 0.8524 1.3472 1.3472 1.4214 1.4214 1.7647 1.7647 1.7745 1.7745 1.7884 1.7884 1.8104 1.8104 1.9388 1.9388 1.9389 1.9389 5.5779 5.5779 11.5029 11.5029 11.9576 11.9576 11.9595 11.9595 k = 0.0565 0.0565 0.0565 ( 3446 PWs) bands (ev): -24.0612 -24.0612 -17.4269 -17.4269 -17.1360 -17.1360 -17.1353 -17.1353 -7.7017 -7.7017 -7.4359 -7.4359 -7.4342 -7.4342 -0.8238 -0.8238 -0.7853 -0.7853 -0.0486 -0.0486 0.1232 0.1232 0.1412 0.1412 0.8303 0.8303 1.3385 1.3385 1.4292 1.4292 1.7657 1.7657 1.7799 1.7799 1.7854 1.7854 1.8229 1.8229 1.9797 1.9797 1.9868 1.9868 5.6284 5.6284 11.5141 11.5141 11.9707 11.9707 11.9733 11.9733 k = 0.0645 0.0645 0.0645 ( 3461 PWs) bands (ev): -24.0611 -24.0611 -17.4242 -17.4242 -17.1360 -17.1360 -17.1351 -17.1351 -7.7017 -7.7017 -7.4362 -7.4362 -7.4339 -7.4339 -0.8573 -0.8573 -0.8109 -0.8109 -0.0478 -0.0478 0.0935 0.0935 0.1169 0.1169 0.8053 0.8053 1.3314 1.3314 1.4379 1.4379 1.7644 1.7644 1.7848 1.7848 1.7858 1.7858 1.8374 1.8374 2.0257 2.0257 2.0385 2.0385 5.6856 5.6856 11.5269 11.5269 11.9856 11.9856 11.9891 11.9891 k = 0.0726 0.0726 0.0726 ( 3455 PWs) bands (ev): -24.0609 -24.0609 -17.4212 -17.4212 -17.1360 -17.1360 -17.1348 -17.1348 -7.7017 -7.7017 -7.4365 -7.4365 -7.4336 -7.4336 -0.8932 -0.8932 -0.8393 -0.8393 -0.0504 -0.0504 0.0623 0.0623 0.0910 0.0910 0.7775 0.7775 1.3259 1.3259 1.4474 1.4474 1.7612 1.7612 1.7869 1.7869 1.7923 1.7923 1.8538 1.8538 2.0761 2.0761 2.0935 2.0935 5.7489 5.7489 11.5412 11.5412 12.0021 12.0021 12.0067 12.0067 k = 0.0806 0.0806 0.0806 ( 3467 PWs) bands (ev): -24.0608 -24.0608 -17.4179 -17.4179 -17.1360 -17.1360 -17.1346 -17.1346 -7.7017 -7.7017 -7.4369 -7.4369 -7.4333 -7.4333 -0.9312 -0.9312 -0.8704 -0.8704 -0.0585 -0.0585 0.0315 0.0315 0.0638 0.0638 0.7475 0.7475 1.3221 1.3221 1.4576 1.4576 1.7577 1.7577 1.7905 1.7905 1.7992 1.7992 1.8720 1.8720 2.1306 2.1306 2.1510 2.1510 5.8180 5.8180 11.5570 11.5570 12.0203 12.0203 12.0261 12.0261 k = 0.0887 0.0887 0.0887 ( 3467 PWs) bands (ev): -24.0606 -24.0606 -17.4142 -17.4142 -17.1360 -17.1360 -17.1343 -17.1343 -7.7018 -7.7018 -7.4373 -7.4373 -7.4330 -7.4330 -0.9708 -0.9708 -0.9039 -0.9039 -0.0750 -0.0750 0.0042 0.0042 0.0357 0.0357 0.7154 0.7154 1.3202 1.3202 1.4685 1.4685 1.7547 1.7547 1.7951 1.7951 1.8067 1.8067 1.8919 1.8919 2.1886 2.1886 2.2109 2.2109 5.8924 5.8924 11.5741 11.5741 12.0400 12.0400 12.0473 12.0473 k = 0.0968 0.0968 0.0968 ( 3461 PWs) bands (ev): -24.0604 -24.0604 -17.4102 -17.4102 -17.1360 -17.1360 -17.1339 -17.1339 -7.7018 -7.7018 -7.4377 -7.4377 -7.4327 -7.4327 -1.0117 -1.0117 -0.9395 -0.9395 -0.1021 -0.1021 -0.0176 -0.0176 0.0069 0.0069 0.6817 0.6817 1.3200 1.3200 1.4801 1.4801 1.7526 1.7526 1.8003 1.8003 1.8148 1.8148 1.9133 1.9133 2.2497 2.2497 2.2728 2.2728 5.9717 5.9717 11.5925 11.5925 12.0611 12.0611 12.0700 12.0700 k = 0.1048 0.1048 0.1048 ( 3461 PWs) bands (ev): -24.0602 -24.0602 -17.4059 -17.4059 -17.1360 -17.1360 -17.1336 -17.1336 -7.7019 -7.7019 -7.4382 -7.4382 -7.4324 -7.4324 -1.0538 -1.0538 -0.9770 -0.9770 -0.1382 -0.1382 -0.0354 -0.0354 -0.0224 -0.0224 0.6465 0.6465 1.3218 1.3218 1.4922 1.4922 1.7517 1.7517 1.8061 1.8061 1.8234 1.8234 1.9361 1.9361 2.3135 2.3135 2.3366 2.3366 6.0556 6.0556 11.6121 11.6121 12.0834 12.0834 12.0942 12.0942 k = 0.1129 0.1129 0.1129 ( 3458 PWs) bands (ev): -24.0600 -24.0600 -17.4013 -17.4013 -17.1359 -17.1359 -17.1332 -17.1332 -7.7021 -7.7021 -7.4388 -7.4388 -7.4321 -7.4321 -1.0968 -1.0968 -1.0163 -1.0163 -0.1801 -0.1801 -0.0523 -0.0523 -0.0521 -0.0521 0.6102 0.6102 1.3256 1.3256 1.5050 1.5050 1.7522 1.7522 1.8123 1.8123 1.8326 1.8326 1.9601 1.9601 2.3798 2.3798 2.4020 2.4020 6.1436 6.1436 11.6328 11.6328 12.1067 12.1067 12.1198 12.1198 k = 0.1210 0.1210 0.1210 ( 3458 PWs) bands (ev): -24.0597 -24.0597 -17.3964 -17.3964 -17.1359 -17.1359 -17.1328 -17.1328 -7.7023 -7.7023 -7.4394 -7.4394 -7.4319 -7.4319 -1.1405 -1.1405 -1.0571 -1.0571 -0.2256 -0.2256 -0.0820 -0.0820 -0.0702 -0.0702 0.5730 0.5730 1.3315 1.3315 1.5184 1.5184 1.7539 1.7539 1.8189 1.8189 1.8423 1.8423 1.9852 1.9852 2.4481 2.4481 2.4688 2.4688 6.2355 6.2355 11.6546 11.6546 12.1308 12.1308 12.1465 12.1465 k = 0.1290 0.1290 0.1290 ( 3458 PWs) bands (ev): -24.0595 -24.0595 -17.3912 -17.3912 -17.1359 -17.1359 -17.1324 -17.1324 -7.7025 -7.7025 -7.4400 -7.4400 -7.4317 -7.4317 -1.1846 -1.1846 -1.0991 -1.0991 -0.2736 -0.2736 -0.1120 -0.1120 -0.0898 -0.0898 0.5350 0.5350 1.3396 1.3396 1.5322 1.5322 1.7570 1.7570 1.8259 1.8259 1.8524 1.8524 2.0111 2.0111 2.5182 2.5182 2.5370 2.5370 6.3308 6.3308 11.6774 11.6774 12.1556 12.1556 12.1743 12.1743 k = 0.1371 0.1371 0.1371 ( 3458 PWs) bands (ev): -24.0592 -24.0592 -17.3857 -17.3857 -17.1359 -17.1359 -17.1319 -17.1319 -7.7028 -7.7028 -7.4408 -7.4408 -7.4315 -7.4315 -1.2291 -1.2291 -1.1422 -1.1422 -0.3236 -0.3236 -0.1420 -0.1420 -0.1115 -0.1115 0.4965 0.4965 1.3499 1.3499 1.5466 1.5466 1.7613 1.7613 1.8333 1.8333 1.8631 1.8631 2.0378 2.0378 2.5898 2.5898 2.6063 2.6063 6.4292 6.4292 11.7012 11.7012 12.1807 12.1807 12.2029 12.2029 k = 0.1452 0.1452 0.1452 ( 3458 PWs) bands (ev): -24.0589 -24.0589 -17.3800 -17.3800 -17.1358 -17.1358 -17.1315 -17.1315 -7.7031 -7.7031 -7.4416 -7.4416 -7.4315 -7.4315 -1.2738 -1.2738 -1.1861 -1.1861 -0.3753 -0.3753 -0.1720 -0.1720 -0.1352 -0.1352 0.4577 0.4577 1.3623 1.3623 1.5614 1.5614 1.7667 1.7667 1.8411 1.8411 1.8742 1.8742 2.0651 2.0651 2.6628 2.6628 2.6767 2.6767 6.5305 6.5305 11.7258 11.7258 12.2058 12.2058 12.2322 12.2322 k = 0.1532 0.1532 0.1532 ( 3458 PWs) bands (ev): -24.0587 -24.0587 -17.3740 -17.3740 -17.1358 -17.1358 -17.1310 -17.1310 -7.7036 -7.7036 -7.4424 -7.4424 -7.4314 -7.4314 -1.3186 -1.3186 -1.2307 -1.2307 -0.4284 -0.4284 -0.2018 -0.2018 -0.1607 -0.1607 0.4188 0.4188 1.3768 1.3768 1.5767 1.5767 1.7733 1.7733 1.8492 1.8492 1.8857 1.8857 2.0929 2.0929 2.7370 2.7370 2.7481 2.7481 6.6343 6.6343 11.7512 11.7512 12.2307 12.2307 12.2619 12.2619 k = 0.1613 0.1613 0.1613 ( 3446 PWs) bands (ev): -24.0584 -24.0584 -17.3677 -17.3677 -17.1357 -17.1357 -17.1304 -17.1304 -7.7040 -7.7040 -7.4433 -7.4433 -7.4315 -7.4315 -1.3633 -1.3633 -1.2758 -1.2758 -0.4826 -0.4826 -0.2316 -0.2316 -0.1879 -0.1879 0.3798 0.3798 1.3932 1.3932 1.5924 1.5924 1.7809 1.7809 1.8576 1.8576 1.8976 1.8976 2.1212 2.1212 2.8121 2.8121 2.8203 2.8203 6.7404 6.7404 11.7774 11.7774 12.2549 12.2549 12.2917 12.2917 k = 0.1694 0.1694 0.1694 ( 3440 PWs) bands (ev): -24.0581 -24.0581 -17.3612 -17.3612 -17.1357 -17.1357 -17.1299 -17.1299 -7.7046 -7.7046 -7.4443 -7.4443 -7.4316 -7.4316 -1.4079 -1.4079 -1.3212 -1.3212 -0.5379 -0.5379 -0.2611 -0.2611 -0.2164 -0.2164 0.3411 0.3411 1.4114 1.4114 1.6085 1.6085 1.7895 1.7895 1.8663 1.8663 1.9098 1.9098 2.1496 2.1496 2.8880 2.8880 2.8932 2.8932 6.8486 6.8486 11.8043 11.8043 12.2780 12.2780 12.3214 12.3214 k = 0.1774 0.1774 0.1774 ( 3446 PWs) bands (ev): -24.0578 -24.0578 -17.3545 -17.3545 -17.1356 -17.1356 -17.1293 -17.1293 -7.7052 -7.7052 -7.4453 -7.4453 -7.4319 -7.4319 -1.4522 -1.4522 -1.3667 -1.3667 -0.5940 -0.5940 -0.2903 -0.2903 -0.2461 -0.2461 0.3025 0.3025 1.4312 1.4312 1.6249 1.6249 1.7989 1.7989 1.8752 1.8752 1.9224 1.9224 2.1783 2.1783 2.9645 2.9645 2.9667 2.9667 6.9585 6.9585 11.8318 11.8318 12.2994 12.2994 12.3504 12.3504 k = 0.1855 0.1855 0.1855 ( 3458 PWs) bands (ev): -24.0575 -24.0575 -17.3476 -17.3476 -17.1356 -17.1356 -17.1288 -17.1288 -7.7060 -7.7060 -7.4465 -7.4465 -7.4323 -7.4323 -1.4962 -1.4962 -1.4124 -1.4124 -0.6508 -0.6508 -0.3194 -0.3194 -0.2767 -0.2767 0.2644 0.2644 1.4525 1.4525 1.6417 1.6417 1.8092 1.8092 1.8844 1.8844 1.9352 1.9352 2.2071 2.2071 3.0407 3.0407 3.0415 3.0415 7.0701 7.0701 11.8599 11.8599 12.3187 12.3187 12.3786 12.3786 k = 0.1935 0.1935 0.1935 ( 3470 PWs) bands (ev): -24.0572 -24.0572 -17.3406 -17.3406 -17.1355 -17.1355 -17.1282 -17.1282 -7.7068 -7.7068 -7.4477 -7.4477 -7.4328 -7.4328 -1.5398 -1.5398 -1.4579 -1.4579 -0.7081 -0.7081 -0.3481 -0.3481 -0.3078 -0.3078 0.2267 0.2267 1.4750 1.4750 1.6588 1.6588 1.8202 1.8202 1.8939 1.8939 1.9483 1.9483 2.2358 2.2358 3.1151 3.1151 3.1188 3.1188 7.1830 7.1830 11.8886 11.8886 12.3350 12.3350 12.4053 12.4053 k = 0.2016 0.2016 0.2016 ( 3470 PWs) bands (ev): -24.0569 -24.0569 -17.3333 -17.3333 -17.1354 -17.1354 -17.1276 -17.1276 -7.7077 -7.7077 -7.4490 -7.4490 -7.4334 -7.4334 -1.5828 -1.5828 -1.5031 -1.5031 -0.7658 -0.7658 -0.3764 -0.3764 -0.3393 -0.3393 0.1896 0.1896 1.4987 1.4987 1.6761 1.6761 1.8319 1.8319 1.9036 1.9036 1.9616 1.9616 2.2646 2.2646 3.1899 3.1899 3.1963 3.1963 7.2970 7.2970 11.9178 11.9178 12.3479 12.3479 12.4300 12.4300 k = 0.2097 0.2097 0.2097 ( 3461 PWs) bands (ev): -24.0566 -24.0566 -17.3259 -17.3259 -17.1353 -17.1353 -17.1270 -17.1270 -7.7087 -7.7087 -7.4503 -7.4503 -7.4341 -7.4341 -1.6253 -1.6253 -1.5481 -1.5481 -0.8238 -0.8238 -0.4044 -0.4044 -0.3710 -0.3710 0.1532 0.1532 1.5233 1.5233 1.6938 1.6938 1.8443 1.8443 1.9134 1.9134 1.9751 1.9751 2.2932 2.2932 3.2648 3.2648 3.2739 3.2739 7.4121 7.4121 11.9474 11.9474 12.3565 12.3565 12.4521 12.4521 k = 0.2177 0.2177 0.2177 ( 3461 PWs) bands (ev): -24.0563 -24.0563 -17.3184 -17.3184 -17.1352 -17.1352 -17.1263 -17.1263 -7.7098 -7.7098 -7.4517 -7.4517 -7.4350 -7.4350 -1.6672 -1.6672 -1.5926 -1.5926 -0.8818 -0.8818 -0.4319 -0.4319 -0.4025 -0.4025 0.1175 0.1175 1.5486 1.5486 1.7117 1.7117 1.8573 1.8573 1.9235 1.9235 1.9887 1.9887 2.3216 2.3216 3.3398 3.3398 3.3515 3.3515 7.5279 7.5279 11.9772 11.9772 12.3602 12.3602 12.4709 12.4709 k = 0.2258 0.2258 0.2258 ( 3461 PWs) bands (ev): -24.0559 -24.0559 -17.3107 -17.3107 -17.1351 -17.1351 -17.1257 -17.1257 -7.7110 -7.7110 -7.4531 -7.4531 -7.4360 -7.4360 -1.7083 -1.7083 -1.6366 -1.6366 -0.9398 -0.9398 -0.4590 -0.4590 -0.4339 -0.4339 0.0826 0.0826 1.5746 1.5746 1.7297 1.7297 1.8709 1.8709 1.9337 1.9337 2.0024 2.0024 2.3497 2.3497 3.4149 3.4149 3.4289 3.4289 7.6443 7.6443 12.0073 12.0073 12.3586 12.3586 12.4857 12.4857 k = 0.2339 0.2339 0.2339 ( 3461 PWs) bands (ev): -24.0556 -24.0556 -17.3030 -17.3030 -17.1350 -17.1350 -17.1250 -17.1250 -7.7122 -7.7122 -7.4546 -7.4546 -7.4372 -7.4372 -1.7488 -1.7488 -1.6800 -1.6800 -0.9976 -0.9976 -0.4856 -0.4856 -0.4648 -0.4648 0.0486 0.0486 1.6010 1.6010 1.7480 1.7480 1.8849 1.8849 1.9441 1.9441 2.0162 2.0162 2.3776 2.3776 3.4899 3.4899 3.5060 3.5060 7.7611 7.7611 12.0371 12.0371 12.3512 12.3512 12.4958 12.4958 k = 0.2419 0.2419 0.2419 ( 3467 PWs) bands (ev): -24.0553 -24.0553 -17.2952 -17.2952 -17.1349 -17.1349 -17.1244 -17.1244 -7.7136 -7.7136 -7.4562 -7.4562 -7.4385 -7.4385 -1.7884 -1.7884 -1.7226 -1.7226 -1.0550 -1.0550 -0.5117 -0.5117 -0.4952 -0.4952 0.0154 0.0154 1.6277 1.6277 1.7664 1.7664 1.8993 1.8993 1.9546 1.9546 2.0300 2.0300 2.4051 2.4051 3.5646 3.5646 3.5828 3.5828 7.8782 7.8782 12.0664 12.0664 12.3384 12.3384 12.5003 12.5003 k = 0.2500 0.2500 0.2500 ( 3467 PWs) bands (ev): -24.0550 -24.0550 -17.2873 -17.2873 -17.1347 -17.1347 -17.1237 -17.1237 -7.7150 -7.7150 -7.4578 -7.4578 -7.4400 -7.4400 -1.8272 -1.8272 -1.7646 -1.7646 -1.1119 -1.1119 -0.5373 -0.5373 -0.5249 -0.5249 -0.0169 -0.0169 1.6546 1.6546 1.7849 1.7849 1.9141 1.9141 1.9652 1.9652 2.0438 2.0438 2.4322 2.4322 3.6391 3.6391 3.6590 3.6590 7.9954 7.9954 12.0942 12.0942 12.3208 12.3208 12.4989 12.4989 k = 0.2581 0.2581 0.2581 ( 3470 PWs) bands (ev): -24.0547 -24.0547 -17.2794 -17.2794 -17.1346 -17.1346 -17.1231 -17.1231 -7.7165 -7.7165 -7.4595 -7.4595 -7.4416 -7.4416 -1.8651 -1.8651 -1.8056 -1.8056 -1.1683 -1.1683 -0.5623 -0.5623 -0.5539 -0.5539 -0.0482 -0.0482 1.6816 1.6816 1.8034 1.8034 1.9292 1.9292 1.9760 1.9760 2.0575 2.0575 2.4589 2.4589 3.7132 3.7132 3.7347 3.7347 8.1125 8.1125 12.1185 12.1185 12.3005 12.3005 12.4911 12.4911 k = 0.2661 0.2661 0.2661 ( 3452 PWs) bands (ev): -24.0544 -24.0544 -17.2715 -17.2715 -17.1344 -17.1344 -17.1224 -17.1224 -7.7181 -7.7181 -7.4612 -7.4612 -7.4433 -7.4433 -1.9020 -1.9020 -1.8458 -1.8458 -1.2239 -1.2239 -0.5867 -0.5867 -0.5820 -0.5820 -0.0785 -0.0785 1.7085 1.7085 1.8221 1.8221 1.9445 1.9445 1.9870 1.9870 2.0711 2.0711 2.4851 2.4851 3.7867 3.7867 3.8096 3.8096 8.2293 8.2293 12.1347 12.1347 12.2826 12.2826 12.4769 12.4769 k = 0.2742 0.2742 0.2742 ( 3455 PWs) bands (ev): -24.0541 -24.0541 -17.2636 -17.2636 -17.1342 -17.1342 -17.1217 -17.1217 -7.7198 -7.7198 -7.4630 -7.4630 -7.4452 -7.4452 -1.9381 -1.9381 -1.8851 -1.8851 -1.2786 -1.2786 -0.6105 -0.6105 -0.6092 -0.6092 -0.1078 -0.1078 1.7351 1.7351 1.8407 1.8407 1.9598 1.9598 1.9981 1.9981 2.0847 2.0847 2.5108 2.5108 3.8597 3.8597 3.8837 3.8837 8.3457 8.3457 12.1344 12.1344 12.2757 12.2757 12.4563 12.4563 k = 0.2823 0.2823 0.2823 ( 3455 PWs) bands (ev): -24.0538 -24.0538 -17.2557 -17.2557 -17.1340 -17.1340 -17.1210 -17.1210 -7.7215 -7.7215 -7.4648 -7.4648 -7.4473 -7.4473 -1.9731 -1.9731 -1.9233 -1.9233 -1.3324 -1.3324 -0.6355 -0.6355 -0.6337 -0.6337 -0.1361 -0.1361 1.7615 1.7615 1.8592 1.8592 1.9751 1.9751 2.0096 2.0096 2.0980 2.0980 2.5359 2.5359 3.9319 3.9319 3.9568 3.9568 8.4616 8.4616 12.1130 12.1130 12.2849 12.2849 12.4299 12.4299 k = 0.2903 0.2903 0.2903 ( 3455 PWs) bands (ev): -24.0535 -24.0535 -17.2479 -17.2479 -17.1338 -17.1338 -17.1204 -17.1204 -7.7234 -7.7234 -7.4667 -7.4667 -7.4494 -7.4494 -2.0071 -2.0071 -1.9605 -1.9605 -1.3851 -1.3851 -0.6607 -0.6607 -0.6562 -0.6562 -0.1634 -0.1634 1.7875 1.7875 1.8777 1.8777 1.9901 1.9901 2.0215 2.0215 2.1112 2.1112 2.5604 2.5604 4.0033 4.0033 4.0288 4.0288 8.5768 8.5768 12.0763 12.0763 12.3049 12.3049 12.3981 12.3981 k = 0.2984 0.2984 0.2984 ( 3455 PWs) bands (ev): -24.0533 -24.0533 -17.2402 -17.2402 -17.1336 -17.1336 -17.1197 -17.1197 -7.7252 -7.7252 -7.4685 -7.4685 -7.4517 -7.4517 -2.0400 -2.0400 -1.9966 -1.9966 -1.4365 -1.4365 -0.6848 -0.6848 -0.6780 -0.6780 -0.1895 -0.1895 1.8130 1.8130 1.8961 1.8961 2.0045 2.0045 2.0341 2.0341 2.1242 2.1242 2.5843 2.5843 4.0738 4.0738 4.0997 4.0997 8.6911 8.6911 12.0307 12.0307 12.3294 12.3294 12.3617 12.3617 k = 0.3065 0.3065 0.3065 ( 3443 PWs) bands (ev): -24.0530 -24.0530 -17.2325 -17.2325 -17.1333 -17.1333 -17.1191 -17.1191 -7.7271 -7.7271 -7.4704 -7.4704 -7.4540 -7.4540 -2.0718 -2.0718 -2.0315 -2.0315 -1.4867 -1.4867 -0.7078 -0.7078 -0.6990 -0.6990 -0.2146 -0.2146 1.8379 1.8379 1.9143 1.9143 2.0181 2.0181 2.0474 2.0474 2.1370 2.1370 2.6076 2.6076 4.1432 4.1432 4.1693 4.1693 8.8045 8.8045 11.9800 11.9800 12.3215 12.3215 12.3551 12.3551 k = 0.3145 0.3145 0.3145 ( 3443 PWs) bands (ev): -24.0527 -24.0527 -17.2250 -17.2250 -17.1330 -17.1330 -17.1184 -17.1184 -7.7291 -7.7291 -7.4723 -7.4723 -7.4565 -7.4565 -2.1025 -2.1025 -2.0653 -2.0653 -1.5355 -1.5355 -0.7298 -0.7298 -0.7194 -0.7194 -0.2386 -0.2386 1.8622 1.8622 1.9323 1.9323 2.0308 2.0308 2.0616 2.0616 2.1494 2.1494 2.6302 2.6302 4.2114 4.2114 4.2375 4.2375 8.9167 8.9167 11.9259 11.9259 12.2782 12.2782 12.3800 12.3800 k = 0.3226 0.3226 0.3226 ( 3449 PWs) bands (ev): -24.0525 -24.0525 -17.2177 -17.2177 -17.1327 -17.1327 -17.1178 -17.1178 -7.7311 -7.7311 -7.4742 -7.4742 -7.4591 -7.4591 -2.1321 -2.1321 -2.0978 -2.0978 -1.5828 -1.5828 -0.7506 -0.7506 -0.7390 -0.7390 -0.2615 -0.2615 1.8857 1.8857 1.9500 1.9500 2.0425 2.0425 2.0765 2.0765 2.1616 2.1616 2.6520 2.6520 4.2783 4.2783 4.3041 4.3041 9.0277 9.0277 11.8696 11.8696 12.2324 12.2324 12.4028 12.4028 k = 0.3306 0.3306 0.3306 ( 3455 PWs) bands (ev): -24.0522 -24.0522 -17.2105 -17.2105 -17.1323 -17.1323 -17.1172 -17.1172 -7.7332 -7.7332 -7.4761 -7.4761 -7.4617 -7.4617 -2.1606 -2.1606 -2.1291 -2.1291 -1.6285 -1.6285 -0.7703 -0.7703 -0.7578 -0.7578 -0.2833 -0.2833 1.9084 1.9084 1.9674 1.9674 2.0535 2.0535 2.0920 2.0920 2.1734 2.1734 2.6731 2.6731 4.3437 4.3437 4.3690 4.3690 9.1373 9.1373 11.8120 11.8120 12.1849 12.1849 12.4221 12.4221 k = 0.3387 0.3387 0.3387 ( 3461 PWs) bands (ev): -24.0520 -24.0520 -17.2036 -17.2036 -17.1319 -17.1319 -17.1166 -17.1166 -7.7352 -7.7352 -7.4779 -7.4779 -7.4644 -7.4644 -2.1878 -2.1878 -2.1592 -2.1592 -1.6726 -1.6726 -0.7889 -0.7889 -0.7759 -0.7759 -0.3040 -0.3040 1.9303 1.9303 1.9844 1.9844 2.0637 2.0637 2.1078 2.1078 2.1849 2.1849 2.6934 2.6934 4.4076 4.4076 4.4322 4.4322 9.2455 9.2455 11.7537 11.7537 12.1362 12.1362 12.4366 12.4366 k = 0.3468 0.3468 0.3468 ( 3455 PWs) bands (ev): -24.0518 -24.0518 -17.1969 -17.1969 -17.1314 -17.1314 -17.1160 -17.1160 -7.7372 -7.7372 -7.4798 -7.4798 -7.4670 -7.4670 -2.2139 -2.2139 -2.1880 -2.1880 -1.7150 -1.7150 -0.8063 -0.8063 -0.7931 -0.7931 -0.3236 -0.3236 1.9513 1.9513 2.0010 2.0010 2.0735 2.0735 2.1237 2.1237 2.1960 2.1960 2.7129 2.7129 4.4697 4.4697 4.4935 4.4935 9.3520 9.3520 11.6953 11.6953 12.0869 12.0869 12.4448 12.4448 k = 0.3548 0.3548 0.3548 ( 3437 PWs) bands (ev): -24.0516 -24.0516 -17.1905 -17.1905 -17.1309 -17.1309 -17.1154 -17.1154 -7.7393 -7.7393 -7.4816 -7.4816 -7.4697 -7.4697 -2.2387 -2.2387 -2.2153 -2.2153 -1.7556 -1.7556 -0.8227 -0.8227 -0.8095 -0.8095 -0.3420 -0.3420 1.9714 1.9714 2.0171 2.0171 2.0827 2.0827 2.1395 2.1395 2.2067 2.2067 2.7316 2.7316 4.5300 4.5300 4.5527 4.5527 9.4570 9.4570 11.6373 11.6373 12.0375 12.0375 12.4452 12.4452 k = 0.3629 0.3629 0.3629 ( 3437 PWs) bands (ev): -24.0513 -24.0513 -17.1844 -17.1844 -17.1302 -17.1302 -17.1148 -17.1148 -7.7413 -7.7413 -7.4834 -7.4834 -7.4724 -7.4724 -2.2622 -2.2622 -2.2414 -2.2414 -1.7943 -1.7943 -0.8380 -0.8380 -0.8251 -0.8251 -0.3594 -0.3594 1.9905 1.9905 2.0327 2.0327 2.0916 2.0916 2.1552 2.1552 2.2170 2.2170 2.7494 2.7494 4.5882 4.5882 4.6097 4.6097 9.5601 9.5601 11.5800 11.5800 11.9884 11.9884 12.4361 12.4361 k = 0.3710 0.3710 0.3710 ( 3437 PWs) bands (ev): -24.0512 -24.0512 -17.1787 -17.1787 -17.1295 -17.1295 -17.1143 -17.1143 -7.7433 -7.7433 -7.4851 -7.4851 -7.4751 -7.4751 -2.2846 -2.2846 -2.2661 -2.2661 -1.8312 -1.8312 -0.8523 -0.8523 -0.8399 -0.8399 -0.3757 -0.3757 2.0085 2.0085 2.0477 2.0477 2.1000 2.1000 2.1705 2.1705 2.2269 2.2269 2.7664 2.7664 4.6443 4.6443 4.6645 4.6645 9.6614 9.6614 11.5239 11.5239 11.9400 11.9400 12.4165 12.4165 k = 0.3790 0.3790 0.3790 ( 3446 PWs) bands (ev): -24.0510 -24.0510 -17.1734 -17.1734 -17.1287 -17.1287 -17.1138 -17.1138 -7.7452 -7.7452 -7.4868 -7.4868 -7.4777 -7.4777 -2.3057 -2.3057 -2.2894 -2.2894 -1.8660 -1.8660 -0.8655 -0.8655 -0.8538 -0.8538 -0.3908 -0.3908 2.0255 2.0255 2.0621 2.0621 2.1080 2.1080 2.1854 2.1854 2.2362 2.2362 2.7824 2.7824 4.6981 4.6981 4.7167 4.7167 9.7609 9.7609 11.4693 11.4693 11.8928 11.8928 12.3859 12.3859 k = 0.3871 0.3871 0.3871 ( 3446 PWs) bands (ev): -24.0508 -24.0508 -17.1685 -17.1685 -17.1277 -17.1277 -17.1133 -17.1133 -7.7471 -7.7471 -7.4884 -7.4884 -7.4803 -7.4803 -2.3255 -2.3255 -2.3112 -2.3112 -1.8989 -1.8989 -0.8777 -0.8777 -0.8669 -0.8669 -0.4049 -0.4049 2.0414 2.0414 2.0759 2.0759 2.1156 2.1156 2.1998 2.1998 2.2451 2.2451 2.7975 2.7975 4.7494 4.7494 4.7665 4.7665 9.8584 9.8584 11.4167 11.4167 11.8470 11.8470 12.3444 12.3444 k = 0.3952 0.3952 0.3952 ( 3446 PWs) bands (ev): -24.0506 -24.0506 -17.1641 -17.1641 -17.1265 -17.1265 -17.1128 -17.1128 -7.7489 -7.7489 -7.4900 -7.4900 -7.4828 -7.4828 -2.3439 -2.3439 -2.3317 -2.3317 -1.9296 -1.9296 -0.8889 -0.8889 -0.8790 -0.8790 -0.4179 -0.4179 2.0562 2.0562 2.0889 2.0889 2.1229 2.1229 2.2136 2.2136 2.2535 2.2535 2.8117 2.8117 4.7981 4.7981 4.8135 4.8135 9.9539 9.9539 11.3663 11.3663 11.8030 11.8030 12.2931 12.2931 k = 0.4032 0.4032 0.4032 ( 3446 PWs) bands (ev): -24.0505 -24.0505 -17.1602 -17.1602 -17.1252 -17.1252 -17.1124 -17.1124 -7.7507 -7.7507 -7.4914 -7.4914 -7.4852 -7.4852 -2.3611 -2.3611 -2.3506 -2.3506 -1.9583 -1.9583 -0.8992 -0.8992 -0.8903 -0.8903 -0.4299 -0.4299 2.0699 2.0699 2.1011 2.1011 2.1297 2.1297 2.2267 2.2267 2.2613 2.2613 2.8249 2.8249 4.8439 4.8439 4.8577 4.8577 10.0473 10.0473 11.3184 11.3184 11.7610 11.7610 12.2335 12.2335 k = 0.4113 0.4113 0.4113 ( 3449 PWs) bands (ev): -24.0503 -24.0503 -17.1568 -17.1568 -17.1237 -17.1237 -17.1120 -17.1120 -7.7523 -7.7523 -7.4928 -7.4928 -7.4874 -7.4874 -2.3770 -2.3770 -2.3682 -2.3682 -1.9848 -1.9848 -0.9086 -0.9086 -0.9008 -0.9008 -0.4408 -0.4408 2.0825 2.0825 2.1125 2.1125 2.1361 2.1361 2.2391 2.2391 2.2686 2.2686 2.8371 2.8371 4.8869 4.8869 4.8989 4.8989 10.1385 10.1385 11.2734 11.2734 11.7214 11.7214 12.1674 12.1674 k = 0.4194 0.4194 0.4194 ( 3448 PWs) bands (ev): -24.0502 -24.0502 -17.1539 -17.1539 -17.1221 -17.1221 -17.1116 -17.1116 -7.7539 -7.7539 -7.4941 -7.4941 -7.4896 -7.4896 -2.3915 -2.3915 -2.3842 -2.3842 -2.0091 -2.0091 -0.9170 -0.9170 -0.9103 -0.9103 -0.4507 -0.4507 2.0938 2.0938 2.1231 2.1231 2.1422 2.1422 2.2506 2.2506 2.2754 2.2754 2.8483 2.8483 4.9267 4.9267 4.9370 4.9370 10.2274 10.2274 11.2316 11.2316 11.6843 11.6843 12.0965 12.0965 k = 0.4274 0.4274 0.4274 ( 3448 PWs) bands (ev): -24.0501 -24.0501 -17.1516 -17.1516 -17.1204 -17.1204 -17.1113 -17.1113 -7.7553 -7.7553 -7.4953 -7.4953 -7.4915 -7.4915 -2.4046 -2.4046 -2.3987 -2.3987 -2.0312 -2.0312 -0.9246 -0.9246 -0.9189 -0.9189 -0.4596 -0.4596 2.1041 2.1041 2.1327 2.1327 2.1479 2.1479 2.2612 2.2612 2.2815 2.2815 2.8585 2.8585 4.9633 4.9633 4.9719 4.9719 10.3139 10.3139 11.1933 11.1933 11.6501 11.6501 12.0225 12.0225 k = 0.4355 0.4355 0.4355 ( 3448 PWs) bands (ev): -24.0500 -24.0500 -17.1496 -17.1496 -17.1186 -17.1186 -17.1109 -17.1109 -7.7567 -7.7567 -7.4964 -7.4964 -7.4934 -7.4934 -2.4164 -2.4164 -2.4118 -2.4118 -2.0511 -2.0511 -0.9313 -0.9313 -0.9267 -0.9267 -0.4675 -0.4675 2.1131 2.1131 2.1415 2.1415 2.1531 2.1531 2.2709 2.2709 2.2871 2.2871 2.8676 2.8676 4.9965 4.9965 5.0035 5.0035 10.3976 10.3976 11.1588 11.1588 11.6189 11.6189 11.9467 11.9467 k = 0.4435 0.4435 0.4435 ( 3448 PWs) bands (ev): -24.0499 -24.0499 -17.1481 -17.1481 -17.1168 -17.1168 -17.1107 -17.1107 -7.7579 -7.7579 -7.4973 -7.4973 -7.4950 -7.4950 -2.4269 -2.4269 -2.4233 -2.4233 -2.0687 -2.0687 -0.9371 -0.9371 -0.9335 -0.9335 -0.4744 -0.4744 2.1209 2.1209 2.1493 2.1493 2.1579 2.1579 2.2795 2.2795 2.2921 2.2921 2.8758 2.8758 5.0261 5.0261 5.0316 5.0316 10.4781 10.4781 11.1286 11.1286 11.5909 11.5909 11.8707 11.8707 k = 0.4516 0.4516 0.4516 ( 3451 PWs) bands (ev): -24.0498 -24.0498 -17.1469 -17.1469 -17.1151 -17.1151 -17.1104 -17.1104 -7.7589 -7.7589 -7.4982 -7.4982 -7.4965 -7.4965 -2.4359 -2.4359 -2.4333 -2.4333 -2.0839 -2.0839 -0.9422 -0.9422 -0.9395 -0.9395 -0.4804 -0.4804 2.1276 2.1276 2.1561 2.1561 2.1622 2.1622 2.2871 2.2871 2.2964 2.2964 2.8828 2.8828 5.0521 5.0521 5.0562 5.0562 10.5547 10.5547 11.1029 11.1029 11.5663 11.5663 11.7956 11.7956 k = 0.4597 0.4597 0.4597 ( 3466 PWs) bands (ev): -24.0498 -24.0498 -17.1460 -17.1460 -17.1136 -17.1136 -17.1102 -17.1102 -7.7599 -7.7599 -7.4989 -7.4989 -7.4977 -7.4977 -2.4436 -2.4436 -2.4418 -2.4418 -2.0969 -2.0969 -0.9464 -0.9464 -0.9445 -0.9445 -0.4854 -0.4854 2.1331 2.1331 2.1619 2.1619 2.1660 2.1660 2.2936 2.2936 2.3001 2.3001 2.8888 2.8888 5.0743 5.0743 5.0772 5.0772 10.6261 10.6261 11.0825 11.0825 11.5452 11.5452 11.7230 11.7230 k = 0.4677 0.4677 0.4677 ( 3460 PWs) bands (ev): -24.0497 -24.0497 -17.1452 -17.1452 -17.1123 -17.1123 -17.1101 -17.1101 -7.7606 -7.7606 -7.4995 -7.4995 -7.4988 -7.4988 -2.4499 -2.4499 -2.4488 -2.4488 -2.1075 -2.1075 -0.9499 -0.9499 -0.9486 -0.9486 -0.4895 -0.4895 2.1375 2.1375 2.1667 2.1667 2.1692 2.1692 2.2989 2.2989 2.3031 2.3031 2.8937 2.8937 5.0926 5.0926 5.0945 5.0945 10.6905 10.6905 11.0679 11.0679 11.5277 11.5277 11.6547 11.6547 k = 0.4758 0.4758 0.4758 ( 3448 PWs) bands (ev): -24.0497 -24.0497 -17.1447 -17.1447 -17.1112 -17.1112 -17.1099 -17.1099 -7.7612 -7.7612 -7.5000 -7.5000 -7.4995 -7.4995 -2.4548 -2.4548 -2.4542 -2.4542 -2.1158 -2.1158 -0.9525 -0.9525 -0.9518 -0.9518 -0.4926 -0.4926 2.1409 2.1409 2.1704 2.1704 2.1718 2.1718 2.3031 2.3031 2.3055 2.3055 2.8975 2.8975 5.1069 5.1069 5.1080 5.1080 10.7452 10.7452 11.0596 11.0596 11.5141 11.5141 11.5933 11.5933 k = 0.4839 0.4839 0.4839 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1444 -17.1444 -17.1104 -17.1104 -17.1098 -17.1098 -7.7616 -7.7616 -7.5003 -7.5003 -7.5001 -7.5001 -2.4583 -2.4583 -2.4580 -2.4580 -2.1217 -2.1217 -0.9544 -0.9544 -0.9541 -0.9541 -0.4949 -0.4949 2.1433 2.1433 2.1731 2.1731 2.1737 2.1737 2.3061 2.3061 2.3072 2.3072 2.9003 2.9003 5.1172 5.1172 5.1177 5.1177 10.7868 10.7868 11.0576 11.0576 11.5043 11.5043 11.5429 11.5429 k = 0.4919 0.4919 0.4919 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1442 -17.1442 -17.1099 -17.1099 -17.1098 -17.1098 -7.7618 -7.7618 -7.5005 -7.5005 -7.5005 -7.5005 -2.4604 -2.4604 -2.4603 -2.4603 -2.1253 -2.1253 -0.9555 -0.9555 -0.9554 -0.9554 -0.4962 -0.4962 2.1447 2.1447 2.1747 2.1747 2.1748 2.1748 2.3079 2.3079 2.3082 2.3082 2.9019 2.9019 5.1234 5.1234 5.1235 5.1235 10.8125 10.8125 11.0594 11.0594 11.4983 11.4983 11.5086 11.5086 k = 0.5000 0.5000 0.5000 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1441 -17.1441 -17.1098 -17.1098 -17.1098 -17.1098 -7.7619 -7.7619 -7.5006 -7.5006 -7.5006 -7.5006 -2.4611 -2.4611 -2.4611 -2.4611 -2.1264 -2.1264 -0.9559 -0.9559 -0.9559 -0.9559 -0.4967 -0.4967 2.1452 2.1452 2.1752 2.1752 2.1752 2.1752 2.3085 2.3085 2.3085 2.3085 2.9024 2.9024 5.1254 5.1254 5.1254 5.1254 10.8211 10.8211 11.0609 11.0609 11.4964 11.4964 11.4964 11.4964 k = 0.5000 0.5000 0.5000 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1441 -17.1441 -17.1098 -17.1098 -17.1098 -17.1098 -7.7619 -7.7619 -7.5006 -7.5006 -7.5006 -7.5006 -2.4611 -2.4611 -2.4611 -2.4611 -2.1264 -2.1264 -0.9559 -0.9559 -0.9559 -0.9559 -0.4967 -0.4967 2.1452 2.1452 2.1752 2.1752 2.1752 2.1752 2.3085 2.3085 2.3085 2.3085 2.9024 2.9024 5.1254 5.1254 5.1254 5.1254 10.8211 10.8211 11.0609 11.0609 11.4964 11.4964 11.4964 11.4964 k = 0.4902 0.5000 0.4902 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1442 -17.1442 -17.1099 -17.1099 -17.1098 -17.1098 -7.7618 -7.7618 -7.5005 -7.5005 -7.5005 -7.5005 -2.4608 -2.4608 -2.4600 -2.4600 -2.1253 -2.1253 -0.9557 -0.9557 -0.9553 -0.9553 -0.4962 -0.4962 2.1447 2.1447 2.1747 2.1747 2.1749 2.1749 2.3079 2.3079 2.3082 2.3082 2.9019 2.9019 5.1225 5.1225 5.1244 5.1244 10.8127 10.8127 11.0594 11.0594 11.4982 11.4982 11.5086 11.5086 k = 0.4804 0.5000 0.4804 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1444 -17.1444 -17.1104 -17.1104 -17.1098 -17.1098 -7.7616 -7.7616 -7.5003 -7.5003 -7.5001 -7.5001 -2.4597 -2.4597 -2.4568 -2.4568 -2.1217 -2.1217 -0.9549 -0.9549 -0.9536 -0.9536 -0.4949 -0.4949 2.1433 2.1433 2.1730 2.1730 2.1738 2.1738 2.3062 2.3062 2.3072 2.3072 2.9003 2.9003 5.1136 5.1136 5.1215 5.1215 10.7875 10.7875 11.0574 11.0574 11.5036 11.5036 11.5428 11.5428 k = 0.4706 0.5000 0.4706 ( 3448 PWs) bands (ev): -24.0497 -24.0497 -17.1447 -17.1447 -17.1112 -17.1112 -17.1099 -17.1099 -7.7612 -7.7612 -7.5000 -7.5000 -7.4995 -7.4995 -2.4580 -2.4580 -2.4513 -2.4513 -2.1158 -2.1158 -0.9537 -0.9537 -0.9507 -0.9507 -0.4927 -0.4927 2.1409 2.1409 2.1703 2.1703 2.1720 2.1720 2.3033 2.3033 2.3055 2.3055 2.8976 2.8976 5.0989 5.0989 5.1165 5.1165 10.7472 10.7472 11.0587 11.0587 11.5125 11.5125 11.5934 11.5934 k = 0.4608 0.5000 0.4608 ( 3460 PWs) bands (ev): -24.0497 -24.0497 -17.1452 -17.1452 -17.1123 -17.1123 -17.1100 -17.1100 -7.7606 -7.7606 -7.4996 -7.4996 -7.4987 -7.4987 -2.4557 -2.4557 -2.4437 -2.4437 -2.1075 -2.1075 -0.9520 -0.9520 -0.9466 -0.9466 -0.4896 -0.4896 2.1374 2.1374 2.1665 2.1665 2.1697 2.1697 2.2992 2.2992 2.3032 2.3032 2.8939 2.8939 5.0784 5.0784 5.1095 5.1095 10.6946 10.6946 11.0655 11.0655 11.5248 11.5248 11.6552 11.6552 k = 0.4510 0.5000 0.4510 ( 3458 PWs) bands (ev): -24.0498 -24.0498 -17.1459 -17.1459 -17.1136 -17.1136 -17.1102 -17.1102 -7.7599 -7.7599 -7.4991 -7.4991 -7.4976 -7.4976 -2.4528 -2.4528 -2.4339 -2.4339 -2.0966 -2.0966 -0.9498 -0.9498 -0.9414 -0.9414 -0.4855 -0.4855 2.1326 2.1326 2.1616 2.1616 2.1667 2.1667 2.2942 2.2942 2.3003 2.3003 2.8891 2.8891 5.0523 5.0523 5.1005 5.1005 10.6332 10.6332 11.0778 11.0778 11.5405 11.5405 11.7245 11.7245 k = 0.4412 0.5000 0.4412 ( 3462 PWs) bands (ev): -24.0498 -24.0498 -17.1468 -17.1468 -17.1151 -17.1151 -17.1103 -17.1103 -7.7590 -7.7590 -7.4984 -7.4984 -7.4964 -7.4964 -2.4496 -2.4496 -2.4220 -2.4220 -2.0831 -2.0831 -0.9472 -0.9472 -0.9351 -0.9351 -0.4806 -0.4806 2.1265 2.1265 2.1557 2.1557 2.1632 2.1632 2.2881 2.2881 2.2970 2.2970 2.8833 2.8833 5.0207 5.0207 5.0895 5.0895 10.5658 10.5658 11.0950 11.0950 11.5594 11.5594 11.7988 11.7988 k = 0.4314 0.5000 0.4314 ( 3462 PWs) bands (ev): -24.0499 -24.0499 -17.1480 -17.1480 -17.1168 -17.1168 -17.1106 -17.1106 -7.7580 -7.7580 -7.4976 -7.4976 -7.4949 -7.4949 -2.4461 -2.4461 -2.4079 -2.4079 -2.0670 -2.0670 -0.9439 -0.9439 -0.9276 -0.9276 -0.4747 -0.4747 2.1189 2.1189 2.1487 2.1487 2.1592 2.1592 2.2812 2.2812 2.2931 2.2931 2.8766 2.8766 4.9838 4.9838 5.0764 5.0764 10.4945 10.4945 11.1162 11.1162 11.5813 11.5813 11.8766 11.8766 k = 0.4216 0.5000 0.4216 ( 3454 PWs) bands (ev): -24.0500 -24.0500 -17.1495 -17.1495 -17.1186 -17.1186 -17.1108 -17.1108 -7.7568 -7.7568 -7.4967 -7.4967 -7.4932 -7.4932 -2.4425 -2.4425 -2.3918 -2.3918 -2.0480 -2.0480 -0.9402 -0.9402 -0.9190 -0.9190 -0.4678 -0.4678 2.1099 2.1099 2.1406 2.1406 2.1547 2.1547 2.2735 2.2735 2.2889 2.2889 2.8690 2.8690 4.9417 4.9417 5.0612 5.0612 10.4205 10.4205 11.1408 11.1408 11.6060 11.6060 11.9570 11.9570 k = 0.4118 0.5000 0.4118 ( 3446 PWs) bands (ev): -24.0501 -24.0501 -17.1513 -17.1513 -17.1204 -17.1204 -17.1110 -17.1110 -7.7555 -7.7555 -7.4957 -7.4957 -7.4913 -7.4913 -2.4387 -2.4387 -2.3735 -2.3735 -2.0262 -2.0262 -0.9359 -0.9359 -0.9092 -0.9092 -0.4599 -0.4599 2.0993 2.0993 2.1314 2.1314 2.1497 2.1497 2.2651 2.2651 2.2844 2.2844 2.8604 2.8604 4.8948 4.8948 5.0440 5.0440 10.3447 10.3447 11.1679 11.1679 11.6333 11.6333 12.0392 12.0392 k = 0.4020 0.5000 0.4020 ( 3446 PWs) bands (ev): -24.0502 -24.0502 -17.1536 -17.1536 -17.1221 -17.1221 -17.1113 -17.1113 -7.7540 -7.7540 -7.4946 -7.4946 -7.4893 -7.4893 -2.4350 -2.4350 -2.3532 -2.3532 -2.0015 -2.0015 -0.9310 -0.9310 -0.8984 -0.8984 -0.4510 -0.4510 2.0872 2.0872 2.1209 2.1209 2.1441 2.1441 2.2561 2.2561 2.2797 2.2797 2.8511 2.8511 4.8431 4.8431 5.0247 5.0247 10.2678 10.2678 11.1967 11.1967 11.6631 11.6631 12.1229 12.1229 k = 0.3922 0.5000 0.3922 ( 3450 PWs) bands (ev): -24.0503 -24.0503 -17.1563 -17.1563 -17.1238 -17.1238 -17.1116 -17.1116 -7.7525 -7.7525 -7.4934 -7.4934 -7.4871 -7.4871 -2.4314 -2.4314 -2.3308 -2.3308 -1.9740 -1.9740 -0.9256 -0.9256 -0.8866 -0.8866 -0.4410 -0.4410 2.0736 2.0736 2.1092 2.1092 2.1378 2.1378 2.2466 2.2466 2.2749 2.2749 2.8410 2.8410 4.7871 4.7871 5.0031 5.0031 10.1902 10.1902 11.2266 11.2266 11.6952 11.6952 12.2075 12.2075 k = 0.3824 0.5000 0.3824 ( 3456 PWs) bands (ev): -24.0505 -24.0505 -17.1596 -17.1596 -17.1253 -17.1253 -17.1120 -17.1120 -7.7509 -7.7509 -7.4921 -7.4921 -7.4848 -7.4848 -2.4279 -2.4279 -2.3065 -2.3065 -1.9436 -1.9436 -0.9196 -0.9196 -0.8737 -0.8737 -0.4300 -0.4300 2.0585 2.0585 2.0962 2.0962 2.1308 2.1308 2.2367 2.2367 2.2702 2.2702 2.8301 2.8301 4.7268 4.7268 4.9795 4.9795 10.1123 10.1123 11.2565 11.2565 11.7295 11.7295 12.2930 12.2930 k = 0.3725 0.5000 0.3725 ( 3438 PWs) bands (ev): -24.0506 -24.0506 -17.1633 -17.1633 -17.1266 -17.1266 -17.1123 -17.1123 -7.7491 -7.7491 -7.4907 -7.4907 -7.4824 -7.4824 -2.4245 -2.4245 -2.2801 -2.2801 -1.9103 -1.9103 -0.9129 -0.9129 -0.8597 -0.8597 -0.4179 -0.4179 2.0421 2.0421 2.0820 2.0820 2.1230 2.1230 2.2263 2.2263 2.2656 2.2656 2.8187 2.8187 4.6626 4.6626 4.9536 4.9536 10.0343 10.0343 11.2855 11.2855 11.7661 11.7661 12.3790 12.3790 k = 0.3627 0.5000 0.3627 ( 3436 PWs) bands (ev): -24.0507 -24.0507 -17.1675 -17.1675 -17.1278 -17.1278 -17.1127 -17.1127 -7.7473 -7.7473 -7.4893 -7.4893 -7.4798 -7.4798 -2.4214 -2.4214 -2.2518 -2.2518 -1.8742 -1.8742 -0.9055 -0.9055 -0.8447 -0.8447 -0.4046 -0.4046 2.0242 2.0242 2.0666 2.0666 2.1143 2.1143 2.2156 2.2156 2.2612 2.2612 2.8067 2.8067 4.5947 4.5947 4.9255 4.9255 9.9564 9.9564 11.3126 11.3126 11.8049 11.8049 12.4652 12.4652 k = 0.3529 0.5000 0.3529 ( 3440 PWs) bands (ev): -24.0509 -24.0509 -17.1721 -17.1721 -17.1288 -17.1288 -17.1131 -17.1131 -7.7455 -7.7455 -7.4878 -7.4878 -7.4772 -7.4772 -2.4185 -2.4185 -2.2215 -2.2215 -1.8354 -1.8354 -0.8975 -0.8975 -0.8287 -0.8287 -0.3902 -0.3902 2.0049 2.0049 2.0500 2.0500 2.1048 2.1048 2.2046 2.2046 2.2570 2.2570 2.7943 2.7943 4.5234 4.5234 4.8951 4.8951 9.8788 9.8788 11.3366 11.3366 11.8461 11.8461 12.5515 12.5515 k = 0.3431 0.5000 0.3431 ( 3440 PWs) bands (ev): -24.0511 -24.0511 -17.1771 -17.1771 -17.1296 -17.1296 -17.1135 -17.1135 -7.7436 -7.7436 -7.4862 -7.4862 -7.4745 -7.4745 -2.4158 -2.4158 -2.1895 -2.1895 -1.7940 -1.7940 -0.8888 -0.8888 -0.8118 -0.8118 -0.3747 -0.3747 1.9842 1.9842 2.0324 2.0324 2.0944 2.0944 2.1931 2.1931 2.2532 2.2532 2.7815 2.7815 4.4490 4.4490 4.8624 4.8624 9.8018 9.8018 11.3565 11.3565 11.8898 11.8898 12.6376 12.6376 k = 0.3333 0.5000 0.3333 ( 3444 PWs) bands (ev): -24.0513 -24.0513 -17.1825 -17.1825 -17.1304 -17.1304 -17.1139 -17.1139 -7.7416 -7.7416 -7.4845 -7.4845 -7.4718 -7.4718 -2.4133 -2.4133 -2.1556 -2.1556 -1.7500 -1.7500 -0.8792 -0.8792 -0.7938 -0.7938 -0.3579 -0.3579 1.9622 1.9622 2.0139 2.0139 2.0831 2.0831 2.1812 2.1812 2.2497 2.2497 2.7684 2.7684 4.3716 4.3716 4.8275 4.8275 9.7254 9.7254 11.3715 11.3715 11.9362 11.9362 12.7232 12.7232 k = 0.3235 0.5000 0.3235 ( 3436 PWs) bands (ev): -24.0514 -24.0514 -17.1882 -17.1882 -17.1310 -17.1310 -17.1143 -17.1143 -7.7396 -7.7396 -7.4828 -7.4828 -7.4690 -7.4690 -2.4109 -2.4109 -2.1199 -2.1199 -1.7037 -1.7037 -0.8688 -0.8688 -0.7750 -0.7750 -0.3400 -0.3400 1.9388 1.9388 1.9945 1.9945 2.0710 2.0710 2.1689 2.1689 2.2465 2.2465 2.7552 2.7552 4.2916 4.2916 4.7902 4.7902 9.6498 9.6498 11.3807 11.3807 11.9853 11.9853 12.8082 12.8082 k = 0.3137 0.5000 0.3137 ( 3436 PWs) bands (ev): -24.0516 -24.0516 -17.1941 -17.1941 -17.1315 -17.1315 -17.1148 -17.1148 -7.7376 -7.7376 -7.4811 -7.4811 -7.4663 -7.4663 -2.4088 -2.4088 -2.0825 -2.0825 -1.6552 -1.6552 -0.8576 -0.8576 -0.7552 -0.7552 -0.3208 -0.3208 1.9143 1.9143 1.9744 1.9744 2.0580 2.0580 2.1561 2.1561 2.2437 2.2437 2.7418 2.7418 4.2092 4.2092 4.7505 4.7505 9.5753 9.5753 11.3837 11.3837 12.0371 12.0371 12.8922 12.8922 k = 0.3039 0.5000 0.3039 ( 3440 PWs) bands (ev): -24.0518 -24.0518 -17.2003 -17.2003 -17.1319 -17.1319 -17.1152 -17.1152 -7.7356 -7.7356 -7.4793 -7.4793 -7.4635 -7.4635 -2.4068 -2.4068 -2.0434 -2.0434 -1.6047 -1.6047 -0.8453 -0.8453 -0.7346 -0.7346 -0.3004 -0.3004 1.8885 1.8885 1.9536 1.9536 2.0442 2.0442 2.1426 2.1426 2.2413 2.2413 2.7285 2.7285 4.1246 4.1246 4.7085 4.7085 9.5018 9.5018 11.3804 11.3804 12.0915 12.0915 12.9749 12.9749 k = 0.2941 0.5000 0.2941 ( 3444 PWs) bands (ev): -24.0520 -24.0520 -17.2067 -17.2067 -17.1323 -17.1323 -17.1157 -17.1157 -7.7336 -7.7336 -7.4775 -7.4775 -7.4608 -7.4608 -2.4049 -2.4049 -2.0028 -2.0028 -1.5523 -1.5523 -0.8320 -0.8320 -0.7131 -0.7131 -0.2787 -0.2787 1.8617 1.8617 1.9323 1.9323 2.0298 2.0298 2.1286 2.1286 2.2392 2.2392 2.7153 2.7153 4.0380 4.0380 4.6641 4.6641 9.4296 9.4296 11.3708 11.3708 12.1482 12.1482 13.0561 13.0561 k = 0.2843 0.5000 0.2843 ( 3440 PWs) bands (ev): -24.0522 -24.0522 -17.2132 -17.2132 -17.1326 -17.1326 -17.1162 -17.1162 -7.7316 -7.7316 -7.4756 -7.4756 -7.4582 -7.4582 -2.4032 -2.4032 -1.9606 -1.9606 -1.4983 -1.4983 -0.8176 -0.8176 -0.6907 -0.6907 -0.2559 -0.2559 1.8338 1.8338 1.9105 1.9105 2.0146 2.0146 2.1138 2.1138 2.2374 2.2374 2.7022 2.7022 3.9498 3.9498 4.6174 4.6174 9.3588 9.3588 11.3553 11.3553 12.2070 12.2070 13.1352 13.1352 k = 0.2745 0.5000 0.2745 ( 3448 PWs) bands (ev): -24.0525 -24.0525 -17.2199 -17.2199 -17.1329 -17.1329 -17.1166 -17.1166 -7.7296 -7.7296 -7.4738 -7.4738 -7.4556 -7.4556 -2.4015 -2.4015 -1.9170 -1.9170 -1.4430 -1.4430 -0.8018 -0.8018 -0.6675 -0.6675 -0.2318 -0.2318 1.8050 1.8050 1.8883 1.8883 1.9989 1.9989 2.0983 2.0983 2.2359 2.2359 2.6894 2.6894 3.8602 3.8602 4.5683 4.5683 9.2895 9.2895 11.3343 11.3343 12.2674 12.2674 13.2120 13.2120 k = 0.2647 0.5000 0.2647 ( 3444 PWs) bands (ev): -24.0527 -24.0527 -17.2266 -17.2266 -17.1331 -17.1331 -17.1171 -17.1171 -7.7277 -7.7277 -7.4720 -7.4720 -7.4530 -7.4530 -2.4000 -2.4000 -1.8721 -1.8721 -1.3866 -1.3866 -0.7846 -0.7846 -0.6434 -0.6434 -0.2065 -0.2065 1.7754 1.7754 1.8658 1.8658 1.9827 1.9827 2.0821 2.0821 2.2347 2.2347 2.6769 2.6769 3.7694 3.7694 4.5169 4.5169 9.2219 9.2219 11.3085 11.3085 12.3293 12.3293 13.2859 13.2859 k = 0.2549 0.5000 0.2549 ( 3452 PWs) bands (ev): -24.0529 -24.0529 -17.2333 -17.2333 -17.1333 -17.1333 -17.1175 -17.1175 -7.7258 -7.7258 -7.4701 -7.4701 -7.4506 -7.4506 -2.3986 -2.3986 -1.8259 -1.8259 -1.3296 -1.3296 -0.7657 -0.7657 -0.6185 -0.6185 -0.1801 -0.1801 1.7452 1.7452 1.8429 1.8429 1.9661 1.9661 2.0650 2.0650 2.2337 2.2337 2.6648 2.6648 3.6776 3.6776 4.4632 4.4632 9.1561 9.1561 11.2784 11.2784 12.3921 12.3921 13.3564 13.3564 k = 0.2451 0.5000 0.2451 ( 3460 PWs) bands (ev): -24.0531 -24.0531 -17.2401 -17.2401 -17.1335 -17.1335 -17.1180 -17.1180 -7.7239 -7.7239 -7.4683 -7.4683 -7.4483 -7.4483 -2.3973 -2.3973 -1.7786 -1.7786 -1.2724 -1.2724 -0.7449 -0.7449 -0.5928 -0.5928 -0.1525 -0.1525 1.7143 1.7143 1.8197 1.8197 1.9491 1.9491 2.0472 2.0472 2.2329 2.2329 2.6530 2.6530 3.5851 3.5851 4.4073 4.4073 9.0921 9.0921 11.2448 11.2448 12.4555 12.4555 13.3007 13.3007 k = 0.2353 0.5000 0.2353 ( 3452 PWs) bands (ev): -24.0533 -24.0533 -17.2469 -17.2469 -17.1336 -17.1336 -17.1184 -17.1184 -7.7221 -7.7221 -7.4665 -7.4665 -7.4460 -7.4460 -2.3960 -2.3960 -1.7302 -1.7302 -1.2156 -1.2156 -0.7217 -0.7217 -0.5663 -0.5663 -0.1239 -0.1239 1.6830 1.6830 1.7963 1.7963 1.9319 1.9319 2.0287 2.0287 2.2324 2.2324 2.6415 2.6415 3.4923 3.4923 4.3493 4.3493 9.0302 9.0302 11.2083 11.2083 12.5192 12.5192 13.2487 13.2487 k = 0.2255 0.5000 0.2255 ( 3448 PWs) bands (ev): -24.0536 -24.0536 -17.2537 -17.2537 -17.1337 -17.1337 -17.1189 -17.1189 -7.7203 -7.7203 -7.4647 -7.4647 -7.4439 -7.4439 -2.3948 -2.3948 -1.6809 -1.6809 -1.1597 -1.1597 -0.6959 -0.6959 -0.5389 -0.5389 -0.0942 -0.0942 1.6514 1.6514 1.7727 1.7727 1.9145 1.9145 2.0095 2.0095 2.2319 2.2319 2.6302 2.6302 3.3994 3.3994 4.2893 4.2893 8.9704 8.9704 11.1694 11.1694 12.5828 12.5828 13.1982 13.1982 k = 0.2157 0.5000 0.2157 ( 3454 PWs) bands (ev): -24.0538 -24.0538 -17.2603 -17.2603 -17.1337 -17.1337 -17.1193 -17.1193 -7.7186 -7.7186 -7.4630 -7.4630 -7.4419 -7.4419 -2.3936 -2.3936 -1.6308 -1.6308 -1.1054 -1.1054 -0.6669 -0.6669 -0.5107 -0.5107 -0.0636 -0.0636 1.6196 1.6196 1.7490 1.7490 1.8971 1.8971 1.9897 1.9897 2.2316 2.2316 2.6189 2.6189 3.3068 3.3068 4.2273 4.2273 8.9127 8.9127 11.1288 11.1288 12.6461 12.6461 13.1492 13.1492 k = 0.2059 0.5000 0.2059 ( 3454 PWs) bands (ev): -24.0540 -24.0540 -17.2669 -17.2669 -17.1338 -17.1338 -17.1197 -17.1197 -7.7170 -7.7170 -7.4613 -7.4613 -7.4400 -7.4400 -2.3925 -2.3925 -1.5802 -1.5802 -1.0536 -1.0536 -0.6343 -0.6343 -0.4816 -0.4816 -0.0323 -0.0323 1.5878 1.5878 1.7251 1.7251 1.8796 1.8796 1.9694 1.9694 2.2313 2.2313 2.6075 2.6075 3.2150 3.2150 4.1635 4.1635 8.8574 8.8574 11.0870 11.0870 12.7087 12.7087 13.1020 13.1020 k = 0.1961 0.5000 0.1961 ( 3452 PWs) bands (ev): -24.0542 -24.0542 -17.2734 -17.2734 -17.1338 -17.1338 -17.1201 -17.1201 -7.7154 -7.7154 -7.4596 -7.4596 -7.4382 -7.4382 -2.3914 -2.3914 -1.5291 -1.5291 -1.0048 -1.0048 -0.5976 -0.5976 -0.4516 -0.4516 -0.0002 -0.0002 1.5562 1.5562 1.7011 1.7011 1.8623 1.8623 1.9487 1.9487 2.2311 2.2311 2.5955 2.5955 3.1247 3.1247 4.0980 4.0980 8.8044 8.8044 11.0444 11.0444 12.7704 12.7704 13.0565 13.0565 k = 0.1863 0.5000 0.1863 ( 3464 PWs) bands (ev): -24.0544 -24.0544 -17.2797 -17.2797 -17.1339 -17.1339 -17.1205 -17.1205 -7.7139 -7.7139 -7.4580 -7.4580 -7.4365 -7.4365 -2.3905 -2.3905 -1.4777 -1.4777 -0.9598 -0.9598 -0.5566 -0.5566 -0.4207 -0.4207 0.0324 0.0324 1.5248 1.5248 1.6770 1.6770 1.8451 1.8451 1.9278 1.9278 2.2308 2.2308 2.5820 2.5820 3.0368 3.0368 4.0312 4.0312 8.7538 8.7538 11.0016 11.0016 12.8308 12.8308 13.0127 13.0127 k = 0.1765 0.5000 0.1765 ( 3458 PWs) bands (ev): -24.0546 -24.0546 -17.2859 -17.2859 -17.1339 -17.1339 -17.1209 -17.1209 -7.7125 -7.7125 -7.4565 -7.4565 -7.4350 -7.4350 -2.3895 -2.3895 -1.4263 -1.4263 -0.9188 -0.9188 -0.5113 -0.5113 -0.3887 -0.3887 0.0653 0.0653 1.4939 1.4939 1.6529 1.6529 1.8282 1.8282 1.9069 1.9069 2.2304 2.2304 2.5660 2.5660 2.9527 2.9527 3.9631 3.9631 8.7056 8.7056 10.9588 10.9588 12.8897 12.8897 12.9708 12.9708 k = 0.1667 0.5000 0.1667 ( 3458 PWs) bands (ev): -24.0549 -24.0549 -17.2918 -17.2918 -17.1339 -17.1339 -17.1212 -17.1212 -7.7112 -7.7112 -7.4551 -7.4551 -7.4336 -7.4336 -2.3886 -2.3886 -1.3751 -1.3751 -0.8819 -0.8819 -0.4620 -0.4620 -0.3557 -0.3557 0.0984 0.0984 1.4637 1.4637 1.6289 1.6289 1.8117 1.8117 1.8863 1.8863 2.2298 2.2298 2.5453 2.5453 2.8746 2.8746 3.8940 3.8940 8.6600 8.6600 10.9164 10.9164 12.9304 12.9304 12.9471 12.9471 k = 0.1569 0.5000 0.1569 ( 3458 PWs) bands (ev): -24.0550 -24.0550 -17.2976 -17.2976 -17.1338 -17.1338 -17.1216 -17.1216 -7.7099 -7.7099 -7.4537 -7.4537 -7.4322 -7.4322 -2.3877 -2.3877 -1.3243 -1.3243 -0.8488 -0.8488 -0.4095 -0.4095 -0.3214 -0.3214 0.1312 0.1312 1.4343 1.4343 1.6049 1.6049 1.7955 1.7955 1.8660 1.8660 2.2289 2.2289 2.5170 2.5170 2.8060 2.8060 3.8243 3.8243 8.6170 8.6170 10.8749 10.8749 12.8926 12.8926 13.0020 13.0020 k = 0.1471 0.5000 0.1471 ( 3456 PWs) bands (ev): -24.0552 -24.0552 -17.3031 -17.3031 -17.1338 -17.1338 -17.1219 -17.1219 -7.7088 -7.7088 -7.4524 -7.4524 -7.4310 -7.4310 -2.3869 -2.3869 -1.2743 -1.2743 -0.8193 -0.8193 -0.3551 -0.3551 -0.2854 -0.2854 0.1637 0.1637 1.4059 1.4059 1.5810 1.5810 1.7799 1.7799 1.8465 1.8465 2.2277 2.2277 2.4774 2.4774 2.7505 2.7505 3.7542 3.7542 8.5765 8.5765 10.8344 10.8344 12.8565 12.8565 13.0547 13.0547 k = 0.1373 0.5000 0.1373 ( 3452 PWs) bands (ev): -24.0554 -24.0554 -17.3083 -17.3083 -17.1338 -17.1338 -17.1222 -17.1222 -7.7077 -7.7077 -7.4512 -7.4512 -7.4299 -7.4299 -2.3861 -2.3861 -1.2252 -1.2252 -0.7928 -0.7928 -0.3006 -0.3006 -0.2466 -0.2466 0.1952 0.1952 1.3788 1.3788 1.5575 1.5575 1.7647 1.7647 1.8280 1.8280 2.2260 2.2260 2.4251 2.4251 2.7099 2.7099 3.6841 3.6841 8.5387 8.5387 10.7953 10.7953 12.8225 12.8225 13.1049 13.1049 k = 0.1275 0.5000 0.1275 ( 3440 PWs) bands (ev): -24.0556 -24.0556 -17.3133 -17.3133 -17.1337 -17.1337 -17.1225 -17.1225 -7.7067 -7.7067 -7.4500 -7.4500 -7.4289 -7.4289 -2.3854 -2.3854 -1.1774 -1.1774 -0.7690 -0.7690 -0.2492 -0.2492 -0.2028 -0.2028 0.2255 0.2255 1.3532 1.3532 1.5345 1.5345 1.7501 1.7501 1.8107 1.8107 2.2237 2.2237 2.3624 2.3624 2.6824 2.6824 3.6145 3.6145 8.5035 8.5035 10.7578 10.7578 12.7906 12.7906 13.1522 13.1522 k = 0.1176 0.5000 0.1176 ( 3452 PWs) bands (ev): -24.0558 -24.0558 -17.3180 -17.3180 -17.1337 -17.1337 -17.1227 -17.1227 -7.7058 -7.7058 -7.4490 -7.4490 -7.4280 -7.4280 -2.3847 -2.3847 -1.1312 -1.1312 -0.7474 -0.7474 -0.2034 -0.2034 -0.1522 -0.1522 0.2541 0.2541 1.3290 1.3290 1.5121 1.5121 1.7361 1.7361 1.7950 1.7950 2.2203 2.2203 2.2940 2.2940 2.6639 2.6639 3.5458 3.5458 8.4709 8.4709 10.7222 10.7222 12.7608 12.7608 13.1964 13.1964 k = 0.1078 0.5000 0.1078 ( 3456 PWs) bands (ev): -24.0559 -24.0559 -17.3223 -17.3223 -17.1337 -17.1337 -17.1230 -17.1230 -7.7050 -7.7050 -7.4481 -7.4481 -7.4272 -7.4272 -2.3841 -2.3841 -1.0870 -1.0870 -0.7280 -0.7280 -0.1621 -0.1621 -0.0969 -0.0969 0.2804 0.2804 1.3066 1.3066 1.4906 1.4906 1.7226 1.7226 1.7812 1.7812 2.2089 2.2089 2.2302 2.2302 2.6514 2.6514 3.4786 3.4786 8.4409 8.4409 10.6886 10.6886 12.7332 12.7332 13.2371 13.2371 k = 0.0980 0.5000 0.0980 ( 3460 PWs) bands (ev): -24.0561 -24.0561 -17.3264 -17.3264 -17.1337 -17.1337 -17.1232 -17.1232 -7.7042 -7.7042 -7.4472 -7.4472 -7.4264 -7.4264 -2.3835 -2.3835 -1.0451 -1.0451 -0.7104 -0.7104 -0.1231 -0.1231 -0.0400 -0.0400 0.3040 0.3040 1.2859 1.2859 1.4703 1.4703 1.7097 1.7097 1.7696 1.7696 2.1472 2.1472 2.2160 2.2160 2.6426 2.6426 3.4135 3.4135 8.4136 8.4136 10.6573 10.6573 12.7079 12.7079 13.2740 13.2740 k = 0.0882 0.5000 0.0882 ( 3456 PWs) bands (ev): -24.0562 -24.0562 -17.3301 -17.3301 -17.1336 -17.1336 -17.1234 -17.1234 -7.7036 -7.7036 -7.4465 -7.4465 -7.4257 -7.4257 -2.3829 -2.3829 -1.0059 -1.0059 -0.6945 -0.6945 -0.0851 -0.0851 0.0164 0.0164 0.3243 0.3243 1.2670 1.2670 1.4514 1.4514 1.6976 1.6976 1.7602 1.7602 2.0782 2.0782 2.2101 2.2101 2.6362 2.6362 3.3511 3.3511 8.3889 8.3889 10.6285 10.6285 12.6849 12.6849 13.3067 13.3067 k = 0.0784 0.5000 0.0784 ( 3456 PWs) bands (ev): -24.0563 -24.0563 -17.3334 -17.3334 -17.1336 -17.1336 -17.1235 -17.1235 -7.7030 -7.7030 -7.4458 -7.4458 -7.4251 -7.4251 -2.3825 -2.3825 -0.9696 -0.9696 -0.6803 -0.6803 -0.0481 -0.0481 0.0712 0.0712 0.3409 0.3409 1.2497 1.2497 1.4340 1.4340 1.6862 1.6862 1.7533 1.7533 2.0121 2.0121 2.2039 2.2039 2.6315 2.6315 3.2923 3.2923 8.3668 8.3668 10.6022 10.6022 12.6642 12.6642 13.3350 13.3350 k = 0.0686 0.5000 0.0686 ( 3464 PWs) bands (ev): -24.0564 -24.0564 -17.3364 -17.3364 -17.1336 -17.1336 -17.1237 -17.1237 -7.7025 -7.7025 -7.4452 -7.4452 -7.4246 -7.4246 -2.3820 -2.3820 -0.9368 -0.9368 -0.6677 -0.6677 -0.0121 -0.0121 0.1234 0.1234 0.3536 0.3536 1.2341 1.2341 1.4183 1.4183 1.6758 1.6758 1.7488 1.7488 1.9506 1.9506 2.1970 2.1970 2.6280 2.6280 3.2377 3.2377 8.3474 8.3474 10.5787 10.5787 12.6459 12.6459 13.3586 13.3586 k = 0.0588 0.5000 0.0588 ( 3464 PWs) bands (ev): -24.0565 -24.0565 -17.3390 -17.3390 -17.1335 -17.1335 -17.1238 -17.1238 -7.7020 -7.7020 -7.4447 -7.4447 -7.4242 -7.4242 -2.3817 -2.3817 -0.9076 -0.9076 -0.6566 -0.6566 0.0225 0.0225 0.1720 0.1720 0.3621 0.3621 1.2201 1.2201 1.4042 1.4042 1.6666 1.6666 1.7466 1.7466 1.8950 1.8950 2.1893 2.1893 2.6253 2.6253 3.1881 3.1881 8.3306 8.3306 10.5581 10.5581 12.6299 12.6299 13.3774 13.3774 k = 0.0490 0.5000 0.0490 ( 3464 PWs) bands (ev): -24.0566 -24.0566 -17.3412 -17.3412 -17.1335 -17.1335 -17.1239 -17.1239 -7.7016 -7.7016 -7.4443 -7.4443 -7.4238 -7.4238 -2.3813 -2.3813 -0.8824 -0.8824 -0.6472 -0.6472 0.0549 0.0549 0.2162 0.2162 0.3667 0.3667 1.2078 1.2078 1.3915 1.3915 1.6585 1.6585 1.7464 1.7464 1.8466 1.8466 2.1812 2.1812 2.6233 2.6233 3.1445 3.1445 8.3163 8.3163 10.5404 10.5404 12.6164 12.6164 13.3915 13.3915 k = 0.0392 0.5000 0.0392 ( 3464 PWs) bands (ev): -24.0567 -24.0567 -17.3431 -17.3431 -17.1335 -17.1335 -17.1240 -17.1240 -7.7013 -7.7013 -7.4440 -7.4440 -7.4235 -7.4235 -2.3811 -2.3811 -0.8614 -0.8614 -0.6394 -0.6394 0.0844 0.0844 0.2550 0.2550 0.3676 0.3676 1.1973 1.1973 1.3804 1.3804 1.6518 1.6518 1.7474 1.7474 1.8065 1.8065 2.1731 2.1731 2.6218 2.6218 3.1076 3.1076 8.3047 8.3047 10.5259 10.5259 12.6053 12.6053 13.4016 13.4016 k = 0.0294 0.5000 0.0294 ( 3468 PWs) bands (ev): -24.0567 -24.0567 -17.3445 -17.3445 -17.1335 -17.1335 -17.1241 -17.1241 -7.7011 -7.7011 -7.4437 -7.4437 -7.4232 -7.4232 -2.3809 -2.3809 -0.8449 -0.8449 -0.6332 -0.6332 0.1097 0.1097 0.2876 0.2876 0.3654 0.3654 1.1887 1.1887 1.3708 1.3708 1.6465 1.6465 1.7478 1.7478 1.7767 1.7767 2.1656 2.1656 2.6207 2.6207 3.0781 3.0781 8.2957 8.2957 10.5145 10.5145 12.5966 12.5966 13.4083 13.4083 k = 0.0196 0.5000 0.0196 ( 3468 PWs) bands (ev): -24.0568 -24.0568 -17.3455 -17.3455 -17.1335 -17.1335 -17.1241 -17.1241 -7.7010 -7.7010 -7.4436 -7.4436 -7.4231 -7.4231 -2.3807 -2.3807 -0.8330 -0.8330 -0.6288 -0.6288 0.1297 0.1297 0.3133 0.3133 0.3608 0.3608 1.1824 1.1824 1.3632 1.3632 1.6427 1.6427 1.7419 1.7419 1.7624 1.7624 2.1594 2.1594 2.6200 2.6200 3.0566 3.0566 8.2892 8.2892 10.5063 10.5063 12.5904 12.5904 13.4124 13.4124 k = 0.0098 0.5000 0.0098 ( 3450 PWs) bands (ev): -24.0568 -24.0568 -17.3461 -17.3461 -17.1334 -17.1334 -17.1241 -17.1241 -7.7008 -7.7008 -7.4434 -7.4434 -7.4229 -7.4229 -2.3806 -2.3806 -0.8258 -0.8258 -0.6261 -0.6261 0.1426 0.1426 0.3321 0.3321 0.3542 0.3542 1.1785 1.1785 1.3583 1.3583 1.6404 1.6404 1.7320 1.7320 1.7607 1.7607 2.1553 2.1553 2.6196 2.6196 3.0435 3.0435 8.2854 8.2854 10.5014 10.5014 12.5867 12.5867 13.4146 13.4146 k = 0.0000 0.5000-0.0000 ( 3450 PWs) bands (ev): -24.0568 -24.0568 -17.3463 -17.3463 -17.1334 -17.1334 -17.1241 -17.1241 -7.7008 -7.7008 -7.4434 -7.4434 -7.4229 -7.4229 -2.3806 -2.3806 -0.8234 -0.8234 -0.6252 -0.6252 0.1471 0.1471 0.3450 0.3450 0.3453 0.3453 1.1772 1.1772 1.3566 1.3566 1.6396 1.6396 1.7281 1.7281 1.7608 1.7608 2.1539 2.1539 2.6194 2.6194 3.0391 3.0391 8.2841 8.2841 10.4997 10.4997 12.5855 12.5855 13.4152 13.4152 k = 0.5000 0.5000-0.0000 ( 3468 PWs) bands (ev): -24.0528 -24.0528 -17.2364 -17.2364 -17.1380 -17.1380 -17.1151 -17.1151 -7.7201 -7.7201 -7.4736 -7.4736 -7.4272 -7.4272 -2.4616 -2.4616 -2.2938 -2.2938 -0.9764 -0.9764 -0.7776 -0.7776 -0.0781 -0.0781 0.4245 0.4245 1.4861 1.4861 1.5369 1.5369 1.6591 1.6591 2.1552 2.1552 2.2289 2.2289 2.5339 2.5339 2.7260 2.7260 5.1199 5.1199 9.6247 9.6247 11.8835 11.8835 12.3935 12.3935 12.5121 12.5121 k = 0.5000 0.5000 0.0139 ( 3468 PWs) bands (ev): -24.0528 -24.0528 -17.2362 -17.2362 -17.1380 -17.1380 -17.1151 -17.1151 -7.7202 -7.7202 -7.4737 -7.4737 -7.4274 -7.4274 -2.4616 -2.4616 -2.2939 -2.2939 -0.9763 -0.9763 -0.7795 -0.7795 -0.0794 -0.0794 0.4113 0.4113 1.4863 1.4863 1.5387 1.5387 1.6726 1.6726 2.1552 2.1552 2.2290 2.2290 2.5372 2.5372 2.7262 2.7262 5.1200 5.1200 9.6256 9.6256 11.8814 11.8814 12.3912 12.3912 12.5139 12.5139 k = 0.5000 0.5000 0.0278 ( 3460 PWs) bands (ev): -24.0528 -24.0528 -17.2356 -17.2356 -17.1380 -17.1380 -17.1150 -17.1150 -7.7204 -7.7204 -7.4738 -7.4738 -7.4278 -7.4278 -2.4616 -2.4616 -2.2939 -2.2939 -0.9759 -0.9759 -0.7853 -0.7853 -0.0833 -0.0833 0.3736 0.3736 1.4879 1.4879 1.5440 1.5440 1.7100 1.7100 2.1553 2.1553 2.2293 2.2293 2.5476 2.5476 2.7268 2.7268 5.1200 5.1200 9.6283 9.6283 11.8754 11.8754 12.3843 12.3843 12.5190 12.5190 k = 0.5000 0.5000 0.0417 ( 3464 PWs) bands (ev): -24.0528 -24.0528 -17.2346 -17.2346 -17.1379 -17.1379 -17.1150 -17.1150 -7.7208 -7.7208 -7.4741 -7.4741 -7.4285 -7.4285 -2.4616 -2.4616 -2.2941 -2.2941 -0.9753 -0.9753 -0.7951 -0.7951 -0.0896 -0.0896 0.3158 0.3158 1.4925 1.4925 1.5529 1.5529 1.7642 1.7642 2.1555 2.1555 2.2298 2.2298 2.5657 2.5657 2.7278 2.7278 5.1200 5.1200 9.6328 9.6328 11.8653 11.8653 12.3730 12.3730 12.5276 12.5276 k = 0.5000 0.5000 0.0556 ( 3448 PWs) bands (ev): -24.0527 -24.0527 -17.2331 -17.2331 -17.1378 -17.1378 -17.1149 -17.1149 -7.7213 -7.7213 -7.4744 -7.4744 -7.4295 -7.4295 -2.4616 -2.4616 -2.2943 -2.2943 -0.9745 -0.9745 -0.8089 -0.8089 -0.0982 -0.0982 0.2434 0.2434 1.5009 1.5009 1.5650 1.5650 1.8277 1.8277 2.1558 2.1558 2.2304 2.2304 2.5931 2.5931 2.7292 2.7292 5.1201 5.1201 9.6392 9.6392 11.8515 11.8515 12.3574 12.3574 12.5395 12.5395 k = 0.5000 0.5000 0.0694 ( 3464 PWs) bands (ev): -24.0527 -24.0527 -17.2313 -17.2313 -17.1377 -17.1377 -17.1148 -17.1148 -7.7220 -7.7220 -7.4749 -7.4749 -7.4308 -7.4308 -2.4616 -2.4616 -2.2946 -2.2946 -0.9736 -0.9736 -0.8269 -0.8269 -0.1090 -0.1090 0.1615 0.1615 1.5129 1.5129 1.5803 1.5803 1.8938 1.8938 2.1561 2.1561 2.2313 2.2313 2.6316 2.6316 2.7309 2.7309 5.1201 5.1201 9.6475 9.6475 11.8341 11.8341 12.3379 12.3379 12.5549 12.5549 k = 0.5000 0.5000 0.0833 ( 3456 PWs) bands (ev): -24.0526 -24.0526 -17.2291 -17.2291 -17.1375 -17.1375 -17.1147 -17.1147 -7.7227 -7.7227 -7.4754 -7.4754 -7.4324 -7.4324 -2.4616 -2.4616 -2.2950 -2.2950 -0.9724 -0.9724 -0.8493 -0.8493 -0.1218 -0.1218 0.0743 0.0743 1.5282 1.5282 1.5984 1.5984 1.9570 1.9570 2.1566 2.1566 2.2323 2.2323 2.6829 2.6829 2.7331 2.7331 5.1202 5.1202 9.6576 9.6576 11.8134 11.8134 12.3148 12.3148 12.5736 12.5736 k = 0.5000 0.5000 0.0972 ( 3456 PWs) bands (ev): -24.0525 -24.0525 -17.2265 -17.2265 -17.1373 -17.1373 -17.1146 -17.1146 -7.7237 -7.7237 -7.4760 -7.4760 -7.4342 -7.4342 -2.4615 -2.4615 -2.2955 -2.2955 -0.9710 -0.9710 -0.8765 -0.8765 -0.1362 -0.1362 -0.0148 -0.0148 1.5464 1.5464 1.6191 1.6191 2.0133 2.0133 2.1573 2.1573 2.2334 2.2334 2.7357 2.7357 2.7481 2.7481 5.1204 5.1204 9.6697 9.6697 11.7895 11.7895 12.2885 12.2885 12.5957 12.5957 k = 0.5000 0.5000 0.1111 ( 3460 PWs) bands (ev): -24.0525 -24.0525 -17.2235 -17.2235 -17.1371 -17.1371 -17.1145 -17.1145 -7.7247 -7.7247 -7.4768 -7.4768 -7.4362 -7.4362 -2.4615 -2.4615 -2.2961 -2.2961 -0.9695 -0.9695 -0.9088 -0.9088 -0.1521 -0.1521 -0.1033 -0.1033 1.5673 1.5673 1.6420 1.6420 2.0604 2.0604 2.1583 2.1583 2.2348 2.2348 2.7387 2.7387 2.8273 2.8273 5.1205 5.1205 9.6838 9.6838 11.7629 11.7629 12.2593 12.2593 12.6210 12.6210 k = 0.5000 0.5000 0.1250 ( 3452 PWs) bands (ev): -24.0524 -24.0524 -17.2203 -17.2203 -17.1368 -17.1368 -17.1143 -17.1143 -7.7259 -7.7259 -7.4775 -7.4775 -7.4384 -7.4384 -2.4614 -2.4614 -2.2967 -2.2967 -0.9679 -0.9679 -0.9466 -0.9466 -0.1889 -0.1889 -0.1692 -0.1692 1.5904 1.5904 1.6669 1.6669 2.0977 2.0977 2.1600 2.1600 2.2363 2.2363 2.7421 2.7421 2.9190 2.9190 5.1206 5.1206 9.6999 9.6999 11.7339 11.7339 12.2276 12.2276 12.6496 12.6496 k = 0.5000 0.5000 0.1389 ( 3448 PWs) bands (ev): -24.0523 -24.0523 -17.2168 -17.2168 -17.1365 -17.1365 -17.1141 -17.1141 -7.7272 -7.7272 -7.4784 -7.4784 -7.4409 -7.4409 -2.4614 -2.4614 -2.2976 -2.2976 -0.9902 -0.9902 -0.9662 -0.9662 -0.2700 -0.2700 -0.1872 -0.1872 1.6156 1.6156 1.6934 1.6934 2.1254 2.1254 2.1633 2.1633 2.2379 2.2379 2.7459 2.7459 3.0210 3.0210 5.1208 5.1208 9.7182 9.7182 11.7027 11.7027 12.1939 12.1939 12.6815 12.6815 k = 0.5000 0.5000 0.1528 ( 3460 PWs) bands (ev): -24.0521 -24.0521 -17.2130 -17.2130 -17.1362 -17.1362 -17.1139 -17.1139 -7.7286 -7.7286 -7.4794 -7.4794 -7.4435 -7.4435 -2.4614 -2.4614 -2.2985 -2.2985 -1.0399 -1.0399 -0.9645 -0.9645 -0.3453 -0.3453 -0.2060 -0.2060 1.6425 1.6425 1.7212 1.7212 2.1423 2.1423 2.1708 2.1708 2.2397 2.2397 2.7502 2.7502 3.1308 3.1308 5.1209 5.1209 9.7386 9.7386 11.6697 11.6697 12.1585 12.1585 12.7164 12.7164 k = 0.5000 0.5000 0.1667 ( 3468 PWs) bands (ev): -24.0520 -24.0520 -17.2090 -17.2090 -17.1358 -17.1358 -17.1138 -17.1138 -7.7301 -7.7301 -7.4804 -7.4804 -7.4463 -7.4463 -2.4614 -2.4614 -2.2997 -2.2997 -1.0954 -1.0954 -0.9627 -0.9627 -0.4138 -0.4138 -0.2252 -0.2252 1.6707 1.6707 1.7500 1.7500 2.1496 2.1496 2.1827 2.1827 2.2416 2.2416 2.7548 2.7548 3.2459 3.2459 5.1211 5.1211 9.7612 9.7612 11.6353 11.6353 12.1218 12.1218 12.7545 12.7545 k = 0.5000 0.5000 0.1806 ( 3460 PWs) bands (ev): -24.0519 -24.0519 -17.2048 -17.2048 -17.1354 -17.1354 -17.1135 -17.1135 -7.7317 -7.7317 -7.4814 -7.4814 -7.4492 -7.4492 -2.4613 -2.4613 -2.3010 -2.3010 -1.1563 -1.1563 -0.9609 -0.9609 -0.4755 -0.4755 -0.2446 -0.2446 1.7002 1.7002 1.7794 1.7794 2.1526 2.1526 2.1951 2.1951 2.2437 2.2437 2.7600 2.7600 3.3646 3.3646 5.1213 5.1213 9.7861 9.7861 11.5997 11.5997 12.0841 12.0841 12.7956 12.7956 k = 0.5000 0.5000 0.1944 ( 3460 PWs) bands (ev): -24.0518 -24.0518 -17.2004 -17.2004 -17.1350 -17.1350 -17.1133 -17.1133 -7.7333 -7.7333 -7.4825 -7.4825 -7.4522 -7.4522 -2.4613 -2.4613 -2.3026 -2.3026 -1.2218 -1.2218 -0.9592 -0.9592 -0.5305 -0.5305 -0.2641 -0.2641 1.7304 1.7304 1.8092 1.8092 2.1543 2.1543 2.2059 2.2059 2.2459 2.2459 2.7655 2.7655 3.4850 3.4850 5.1215 5.1215 9.8135 9.8135 11.5633 11.5633 12.0458 12.0458 12.8395 12.8395 k = 0.5000 0.5000 0.2083 ( 3452 PWs) bands (ev): -24.0516 -24.0516 -17.1959 -17.1959 -17.1345 -17.1345 -17.1131 -17.1131 -7.7350 -7.7350 -7.4836 -7.4836 -7.4553 -7.4553 -2.4612 -2.4612 -2.3044 -2.3044 -1.2905 -1.2905 -0.9575 -0.9575 -0.5793 -0.5793 -0.2835 -0.2835 1.7613 1.7613 1.8391 1.8391 2.1554 2.1554 2.2151 2.2151 2.2482 2.2482 2.7715 2.7715 3.6059 3.6059 5.1217 5.1217 9.8433 9.8433 11.5263 11.5263 12.0071 12.0071 12.8863 12.8863 k = 0.5000 0.5000 0.2222 ( 3452 PWs) bands (ev): -24.0515 -24.0515 -17.1913 -17.1913 -17.1339 -17.1339 -17.1129 -17.1129 -7.7368 -7.7368 -7.4848 -7.4848 -7.4585 -7.4585 -2.4612 -2.4612 -2.3066 -2.3066 -1.3614 -1.3614 -0.9560 -0.9560 -0.6227 -0.6227 -0.3025 -0.3025 1.7925 1.7925 1.8687 1.8687 2.1563 2.1563 2.2228 2.2228 2.2506 2.2506 2.7778 2.7778 3.7263 3.7263 5.1219 5.1219 9.8755 9.8755 11.4891 11.4891 11.9684 11.9684 12.9357 12.9357 k = 0.5000 0.5000 0.2361 ( 3452 PWs) bands (ev): -24.0514 -24.0514 -17.1867 -17.1867 -17.1333 -17.1333 -17.1126 -17.1126 -7.7386 -7.7386 -7.4859 -7.4859 -7.4617 -7.4617 -2.4612 -2.4612 -2.3091 -2.3091 -1.4332 -1.4332 -0.9547 -0.9547 -0.6613 -0.6613 -0.3210 -0.3210 1.8237 1.8237 1.8979 1.8979 2.1571 2.1571 2.2295 2.2295 2.2532 2.2532 2.7846 2.7846 3.8451 3.8451 5.1222 5.1222 9.9104 9.9104 11.4519 11.4519 11.9299 11.9299 12.9429 12.9429 k = 0.5000 0.5000 0.2500 ( 3440 PWs) bands (ev): -24.0512 -24.0512 -17.1822 -17.1822 -17.1326 -17.1326 -17.1124 -17.1124 -7.7404 -7.7404 -7.4871 -7.4871 -7.4649 -7.4649 -2.4611 -2.4611 -2.3121 -2.3121 -1.5046 -1.5046 -0.9534 -0.9534 -0.6960 -0.6960 -0.3389 -0.3389 1.8547 1.8547 1.9264 1.9264 2.1578 2.1578 2.2353 2.2353 2.2559 2.2559 2.7917 2.7917 3.9616 3.9616 5.1224 5.1224 9.9479 9.9479 11.4150 11.4150 11.8919 11.8919 12.8559 12.8559 k = 0.5000 0.5000 0.2639 ( 3456 PWs) bands (ev): -24.0511 -24.0511 -17.1777 -17.1777 -17.1318 -17.1318 -17.1122 -17.1122 -7.7422 -7.7422 -7.4883 -7.4883 -7.4681 -7.4681 -2.4611 -2.4611 -2.3156 -2.3156 -1.5747 -1.5747 -0.9524 -0.9524 -0.7274 -0.7274 -0.3562 -0.3562 1.8852 1.8852 1.9539 1.9539 2.1584 2.1584 2.2405 2.2405 2.2587 2.2587 2.7992 2.7992 4.0750 4.0750 5.1226 5.1226 9.9881 9.9881 11.3787 11.3787 11.8546 11.8546 12.7682 12.7682 k = 0.5000 0.5000 0.2778 ( 3456 PWs) bands (ev): -24.0509 -24.0509 -17.1734 -17.1734 -17.1309 -17.1309 -17.1120 -17.1120 -7.7440 -7.7440 -7.4894 -7.4894 -7.4713 -7.4713 -2.4611 -2.4611 -2.3198 -2.3198 -1.6425 -1.6425 -0.9516 -0.9516 -0.7558 -0.7558 -0.3725 -0.3725 1.9150 1.9150 1.9803 1.9803 2.1591 2.1591 2.2453 2.2453 2.2617 2.2617 2.8069 2.8069 4.1849 4.1849 5.1229 5.1229 10.0310 10.0310 11.3432 11.3432 11.8182 11.8182 12.6800 12.6800 k = 0.5000 0.5000 0.2917 ( 3448 PWs) bands (ev): -24.0508 -24.0508 -17.1692 -17.1692 -17.1299 -17.1299 -17.1117 -17.1117 -7.7458 -7.7458 -7.4906 -7.4906 -7.4743 -7.4743 -2.4611 -2.4611 -2.3247 -2.3247 -1.7074 -1.7074 -0.9510 -0.9510 -0.7816 -0.7816 -0.3880 -0.3880 1.9438 1.9438 2.0053 2.0053 2.1598 2.1598 2.2497 2.2497 2.2648 2.2648 2.8150 2.8150 4.2906 4.2906 5.1231 5.1231 10.0765 10.0765 11.3087 11.3087 11.7830 11.7830 12.5915 12.5915 k = 0.5000 0.5000 0.3056 ( 3448 PWs) bands (ev): -24.0507 -24.0507 -17.1653 -17.1653 -17.1288 -17.1288 -17.1115 -17.1115 -7.7476 -7.7476 -7.4917 -7.4917 -7.4773 -7.4773 -2.4611 -2.4611 -2.3305 -2.3305 -1.7685 -1.7685 -0.9506 -0.9506 -0.8052 -0.8052 -0.4025 -0.4025 1.9714 1.9714 2.0288 2.0288 2.1604 2.1604 2.2540 2.2540 2.2680 2.2680 2.8231 2.8231 4.3916 4.3916 5.1234 5.1234 10.1248 10.1248 11.2754 11.2754 11.7492 11.7492 12.5028 12.5028 k = 0.5000 0.5000 0.3194 ( 3460 PWs) bands (ev): -24.0505 -24.0505 -17.1617 -17.1617 -17.1275 -17.1275 -17.1113 -17.1113 -7.7493 -7.7493 -7.4928 -7.4928 -7.4803 -7.4803 -2.4611 -2.4611 -2.3374 -2.3374 -1.8255 -1.8255 -0.9505 -0.9505 -0.8268 -0.8268 -0.4159 -0.4159 1.9975 1.9975 2.0507 2.0507 2.1611 2.1611 2.2582 2.2582 2.2714 2.2714 2.8314 2.8314 4.4874 4.4874 5.1236 5.1236 10.1756 10.1756 11.2437 11.2437 11.7168 11.7168 12.4140 12.4140 k = 0.5000 0.5000 0.3333 ( 3468 PWs) bands (ev): -24.0504 -24.0504 -17.1585 -17.1585 -17.1260 -17.1260 -17.1111 -17.1111 -7.7510 -7.7510 -7.4939 -7.4939 -7.4830 -7.4830 -2.4611 -2.4611 -2.3454 -2.3454 -1.8776 -1.8776 -0.9505 -0.9505 -0.8464 -0.8464 -0.4284 -0.4284 2.0220 2.0220 2.0708 2.0708 2.1618 2.1618 2.2625 2.2625 2.2749 2.2749 2.8397 2.8397 4.5777 4.5777 5.1238 5.1238 10.2290 10.2290 11.2136 11.2136 11.6862 11.6862 12.3254 12.3254 k = 0.5000 0.5000 0.3472 ( 3460 PWs) bands (ev): -24.0503 -24.0503 -17.1556 -17.1556 -17.1244 -17.1244 -17.1109 -17.1109 -7.7526 -7.7526 -7.4949 -7.4949 -7.4856 -7.4856 -2.4611 -2.4611 -2.3546 -2.3546 -1.9246 -1.9246 -0.9507 -0.9507 -0.8642 -0.8642 -0.4397 -0.4397 2.0445 2.0445 2.0890 2.0890 2.1625 2.1625 2.2668 2.2668 2.2785 2.2785 2.8480 2.8480 4.6621 4.6621 5.1240 5.1240 10.2847 10.2847 11.1854 11.1854 11.6574 11.6574 12.2370 12.2370 k = 0.5000 0.5000 0.3611 ( 3456 PWs) bands (ev): -24.0502 -24.0502 -17.1531 -17.1531 -17.1227 -17.1227 -17.1107 -17.1107 -7.7541 -7.7541 -7.4958 -7.4958 -7.4881 -7.4881 -2.4611 -2.4611 -2.3651 -2.3651 -1.9661 -1.9661 -0.9511 -0.9511 -0.8804 -0.8804 -0.4500 -0.4500 2.0648 2.0648 2.1054 2.1054 2.1633 2.1633 2.2714 2.2714 2.2823 2.2823 2.8560 2.8560 4.7402 4.7402 5.1243 5.1243 10.3425 10.3425 11.1593 11.1593 11.6306 11.6306 12.1493 12.1493 k = 0.5000 0.5000 0.3750 ( 3456 PWs) bands (ev): -24.0501 -24.0501 -17.1510 -17.1510 -17.1208 -17.1208 -17.1105 -17.1105 -7.7555 -7.7555 -7.4967 -7.4967 -7.4904 -7.4904 -2.4611 -2.4611 -2.3768 -2.3768 -2.0020 -2.0020 -0.9516 -0.9516 -0.8949 -0.8949 -0.4591 -0.4591 2.0829 2.0829 2.1198 2.1198 2.1642 2.1642 2.2761 2.2761 2.2861 2.2861 2.8637 2.8637 4.8118 4.8118 5.1245 5.1245 10.4020 10.4020 11.1355 11.1355 11.6059 11.6059 12.0624 12.0624 k = 0.5000 0.5000 0.3889 ( 3448 PWs) bands (ev): -24.0500 -24.0500 -17.1493 -17.1493 -17.1189 -17.1189 -17.1104 -17.1104 -7.7568 -7.7568 -7.4974 -7.4974 -7.4924 -7.4924 -2.4611 -2.4611 -2.3894 -2.3894 -2.0325 -2.0325 -0.9522 -0.9522 -0.9078 -0.9078 -0.4672 -0.4672 2.0985 2.0985 2.1324 2.1324 2.1653 2.1653 2.2810 2.2810 2.2899 2.2899 2.8711 2.8711 4.8764 4.8764 5.1247 5.1247 10.4629 10.4629 11.1142 11.1142 11.5836 11.5836 11.9768 11.9768 k = 0.5000 0.5000 0.4028 ( 3456 PWs) bands (ev): -24.0499 -24.0499 -17.1479 -17.1479 -17.1171 -17.1171 -17.1102 -17.1102 -7.7579 -7.7579 -7.4982 -7.4982 -7.4943 -7.4943 -2.4611 -2.4611 -2.4026 -2.4026 -2.0577 -2.0577 -0.9529 -0.9529 -0.9191 -0.9191 -0.4743 -0.4743 2.1116 2.1116 2.1431 2.1431 2.1664 2.1664 2.2860 2.2860 2.2936 2.2936 2.8779 2.8779 4.9340 4.9340 5.1248 5.1248 10.5244 10.5244 11.0957 11.0957 11.5635 11.5635 11.8930 11.8930 k = 0.5000 0.5000 0.4167 ( 3456 PWs) bands (ev): -24.0498 -24.0498 -17.1468 -17.1468 -17.1153 -17.1153 -17.1101 -17.1101 -7.7590 -7.7590 -7.4988 -7.4988 -7.4959 -7.4959 -2.4611 -2.4611 -2.4157 -2.4157 -2.0781 -2.0781 -0.9535 -0.9535 -0.9289 -0.9289 -0.4804 -0.4804 2.1222 2.1222 2.1521 2.1521 2.1678 2.1678 2.2910 2.2910 2.2971 2.2971 2.8840 2.8840 4.9843 4.9843 5.1250 5.1250 10.5855 10.5855 11.0803 11.0803 11.5460 11.5460 11.8117 11.8117 k = 0.5000 0.5000 0.4306 ( 3464 PWs) bands (ev): -24.0498 -24.0498 -17.1459 -17.1459 -17.1137 -17.1137 -17.1100 -17.1100 -7.7599 -7.7599 -7.4993 -7.4993 -7.4974 -7.4974 -2.4611 -2.4611 -2.4281 -2.4281 -2.0941 -2.0941 -0.9542 -0.9542 -0.9372 -0.9372 -0.4854 -0.4854 2.1304 2.1304 2.1594 2.1594 2.1694 2.1694 2.2957 2.2957 2.3003 2.3003 2.8894 2.8894 5.0272 5.0272 5.1251 5.1251 10.6449 10.6449 11.0683 11.0683 11.5309 11.5309 11.7340 11.7340 k = 0.5000 0.5000 0.4444 ( 3464 PWs) bands (ev): -24.0497 -24.0497 -17.1452 -17.1452 -17.1124 -17.1124 -17.1099 -17.1099 -7.7606 -7.7606 -7.4998 -7.4998 -7.4985 -7.4985 -2.4611 -2.4611 -2.4392 -2.4392 -2.1065 -2.1065 -0.9548 -0.9548 -0.9440 -0.9440 -0.4895 -0.4895 2.1364 2.1364 2.1653 2.1653 2.1711 2.1711 2.2999 2.2999 2.3031 2.3031 2.8940 2.8940 5.0624 5.0624 5.1252 5.1252 10.7005 10.7005 11.0603 11.0603 11.5186 11.5186 11.6617 11.6617 k = 0.5000 0.5000 0.4583 ( 3448 PWs) bands (ev): -24.0497 -24.0497 -17.1447 -17.1447 -17.1112 -17.1112 -17.1098 -17.1098 -7.7612 -7.7612 -7.5001 -7.5001 -7.4994 -7.4994 -2.4611 -2.4611 -2.4484 -2.4484 -2.1155 -2.1155 -0.9552 -0.9552 -0.9492 -0.9492 -0.4926 -0.4926 2.1406 2.1406 2.1697 2.1697 2.1727 2.1727 2.3035 2.3035 2.3054 2.3054 2.8976 2.8976 5.0899 5.0899 5.1253 5.1253 10.7494 10.7494 11.0565 11.0565 11.5089 11.5089 11.5973 11.5973 k = 0.5000 0.5000 0.4722 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1444 -17.1444 -17.1104 -17.1104 -17.1098 -17.1098 -7.7616 -7.7616 -7.5004 -7.5004 -7.5001 -7.5001 -2.4611 -2.4611 -2.4554 -2.4554 -2.1217 -2.1217 -0.9556 -0.9556 -0.9529 -0.9529 -0.4949 -0.4949 2.1433 2.1433 2.1728 2.1728 2.1740 2.1740 2.3063 2.3063 2.3071 2.3071 2.9003 2.9003 5.1096 5.1096 5.1254 5.1254 10.7880 10.7880 11.0568 11.0568 11.5019 11.5019 11.5446 11.5446 k = 0.5000 0.5000 0.4861 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1442 -17.1442 -17.1099 -17.1099 -17.1098 -17.1098 -7.7618 -7.7618 -7.5005 -7.5005 -7.5005 -7.5005 -2.4611 -2.4611 -2.4597 -2.4597 -2.1253 -2.1253 -0.9558 -0.9558 -0.9552 -0.9552 -0.4962 -0.4962 2.1447 2.1447 2.1746 2.1746 2.1749 2.1749 2.3080 2.3080 2.3082 2.3082 2.9019 2.9019 5.1215 5.1215 5.1254 5.1254 10.8127 10.8127 11.0594 11.0594 11.4978 11.4978 11.5091 11.5091 k = 0.5000 0.5000 0.5000 ( 3448 PWs) bands (ev): -24.0496 -24.0496 -17.1441 -17.1441 -17.1098 -17.1098 -17.1098 -17.1098 -7.7619 -7.7619 -7.5006 -7.5006 -7.5006 -7.5006 -2.4611 -2.4611 -2.4611 -2.4611 -2.1264 -2.1264 -0.9559 -0.9559 -0.9559 -0.9559 -0.4967 -0.4967 2.1452 2.1452 2.1752 2.1752 2.1752 2.1752 2.3085 2.3085 2.3085 2.3085 2.9024 2.9024 5.1254 5.1254 5.1254 5.1254 10.8211 10.8211 11.0609 11.0609 11.4964 11.4964 11.4964 11.4964 Writing output data file KHgF3.save init_run : 0.68s CPU 0.80s WALL ( 1 calls) electrons : 124.24s CPU 126.66s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 124.24s CPU 126.65s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.05s WALL ( 278 calls) cegterg : 115.59s CPU 117.42s WALL ( 428 calls) Called by sum_band: Called by *egterg: h_psi : 66.38s CPU 67.99s WALL ( 6852 calls) s_psi : 3.32s CPU 3.15s WALL ( 6852 calls) g_psi : 0.16s CPU 0.19s WALL ( 6146 calls) cdiaghg : 40.69s CPU 41.11s WALL ( 6424 calls) cegterg:over : 4.36s CPU 4.49s WALL ( 6146 calls) cegterg:upda : 3.30s CPU 3.32s WALL ( 6146 calls) cegterg:last : 2.19s CPU 2.25s WALL ( 1223 calls) cdiaghg:chol : 2.36s CPU 2.26s WALL ( 6424 calls) cdiaghg:inve : 1.54s CPU 1.50s WALL ( 6424 calls) cdiaghg:para : 2.34s CPU 2.46s WALL ( 12848 calls) Called by h_psi: h_psi:vloc : 59.26s CPU 60.60s WALL ( 6852 calls) h_psi:vnl : 6.94s CPU 7.21s WALL ( 6852 calls) add_vuspsi : 3.52s CPU 3.59s WALL ( 6852 calls) General routines calbec : 3.39s CPU 3.61s WALL ( 6852 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 54.80s CPU 56.09s WALL ( 722692 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.18s CPU 0.17s WALL ( 556 calls) Parallel routines fft_scatter : 20.55s CPU 20.83s WALL ( 722715 calls) PWSCF : 2m16.96s CPU 2m33.77s WALL This run was terminated on: 17:49:37 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=