Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:49: 6 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: ./ScF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 50 25 7 1629 582 97 Max 52 26 8 1632 598 102 Sum 1829 933 285 58701 21247 3575 bravais-lattice index = 14 lattice parameter (alat) = 7.5592 a.u. unit-cell volume = 431.9387 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.559169 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Sc 11.00 44.95590 Sc( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 58701 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 21247 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.10 Mb ( 168, 40) NL pseudopotentials 0.10 Mb ( 84, 76) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1630) G-vector shells 0.00 Mb ( 360) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.41 Mb ( 168, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.09 Mb ( 76, 2, 40) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./ScF3.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.4 secs Computing kpt #: 9 total cpu time spent up to now is 3.6 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.8 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.3 secs Computing kpt #: 17 total cpu time spent up to now is 5.5 secs Computing kpt #: 18 total cpu time spent up to now is 5.7 secs Computing kpt #: 19 total cpu time spent up to now is 5.8 secs Computing kpt #: 20 total cpu time spent up to now is 6.0 secs Computing kpt #: 21 total cpu time spent up to now is 6.2 secs Computing kpt #: 22 total cpu time spent up to now is 6.5 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 6.9 secs Computing kpt #: 25 total cpu time spent up to now is 7.1 secs Computing kpt #: 26 total cpu time spent up to now is 7.3 secs Computing kpt #: 27 total cpu time spent up to now is 7.4 secs Computing kpt #: 28 total cpu time spent up to now is 7.6 secs Computing kpt #: 29 total cpu time spent up to now is 7.8 secs Computing kpt #: 30 total cpu time spent up to now is 8.0 secs Computing kpt #: 31 total cpu time spent up to now is 8.2 secs Computing kpt #: 32 total cpu time spent up to now is 8.4 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.9 secs Computing kpt #: 36 total cpu time spent up to now is 9.1 secs Computing kpt #: 37 total cpu time spent up to now is 9.3 secs Computing kpt #: 38 total cpu time spent up to now is 9.5 secs Computing kpt #: 39 total cpu time spent up to now is 9.6 secs Computing kpt #: 40 total cpu time spent up to now is 9.8 secs Computing kpt #: 41 total cpu time spent up to now is 10.0 secs Computing kpt #: 42 total cpu time spent up to now is 10.2 secs Computing kpt #: 43 total cpu time spent up to now is 10.3 secs Computing kpt #: 44 total cpu time spent up to now is 10.5 secs Computing kpt #: 45 total cpu time spent up to now is 10.7 secs Computing kpt #: 46 total cpu time spent up to now is 10.9 secs Computing kpt #: 47 total cpu time spent up to now is 11.0 secs Computing kpt #: 48 total cpu time spent up to now is 11.2 secs Computing kpt #: 49 total cpu time spent up to now is 11.4 secs Computing kpt #: 50 total cpu time spent up to now is 11.6 secs Computing kpt #: 51 total cpu time spent up to now is 11.8 secs Computing kpt #: 52 total cpu time spent up to now is 11.9 secs Computing kpt #: 53 total cpu time spent up to now is 12.1 secs Computing kpt #: 54 total cpu time spent up to now is 12.3 secs Computing kpt #: 55 total cpu time spent up to now is 12.5 secs Computing kpt #: 56 total cpu time spent up to now is 12.7 secs Computing kpt #: 57 total cpu time spent up to now is 12.9 secs Computing kpt #: 58 total cpu time spent up to now is 13.1 secs Computing kpt #: 59 total cpu time spent up to now is 13.2 secs Computing kpt #: 60 total cpu time spent up to now is 13.4 secs Computing kpt #: 61 total cpu time spent up to now is 13.6 secs Computing kpt #: 62 total cpu time spent up to now is 13.8 secs Computing kpt #: 63 total cpu time spent up to now is 14.0 secs Computing kpt #: 64 total cpu time spent up to now is 14.2 secs Computing kpt #: 65 total cpu time spent up to now is 14.4 secs Computing kpt #: 66 total cpu time spent up to now is 14.5 secs Computing kpt #: 67 total cpu time spent up to now is 14.7 secs Computing kpt #: 68 total cpu time spent up to now is 14.9 secs Computing kpt #: 69 total cpu time spent up to now is 15.1 secs Computing kpt #: 70 total cpu time spent up to now is 15.2 secs Computing kpt #: 71 total cpu time spent up to now is 15.4 secs Computing kpt #: 72 total cpu time spent up to now is 15.6 secs Computing kpt #: 73 total cpu time spent up to now is 15.7 secs Computing kpt #: 74 total cpu time spent up to now is 15.9 secs Computing kpt #: 75 total cpu time spent up to now is 16.0 secs Computing kpt #: 76 total cpu time spent up to now is 16.2 secs Computing kpt #: 77 total cpu time spent up to now is 16.4 secs Computing kpt #: 78 total cpu time spent up to now is 16.5 secs Computing kpt #: 79 total cpu time spent up to now is 16.7 secs Computing kpt #: 80 total cpu time spent up to now is 16.9 secs Computing kpt #: 81 total cpu time spent up to now is 17.0 secs Computing kpt #: 82 total cpu time spent up to now is 17.2 secs Computing kpt #: 83 total cpu time spent up to now is 17.3 secs Computing kpt #: 84 total cpu time spent up to now is 17.5 secs Computing kpt #: 85 total cpu time spent up to now is 17.7 secs Computing kpt #: 86 total cpu time spent up to now is 17.8 secs Computing kpt #: 87 total cpu time spent up to now is 18.0 secs Computing kpt #: 88 total cpu time spent up to now is 18.1 secs Computing kpt #: 89 total cpu time spent up to now is 18.3 secs Computing kpt #: 90 total cpu time spent up to now is 18.5 secs Computing kpt #: 91 total cpu time spent up to now is 18.6 secs Computing kpt #: 92 total cpu time spent up to now is 18.8 secs Computing kpt #: 93 total cpu time spent up to now is 19.0 secs Computing kpt #: 94 total cpu time spent up to now is 19.1 secs Computing kpt #: 95 total cpu time spent up to now is 19.3 secs Computing kpt #: 96 total cpu time spent up to now is 19.5 secs Computing kpt #: 97 total cpu time spent up to now is 19.7 secs Computing kpt #: 98 total cpu time spent up to now is 19.8 secs Computing kpt #: 99 total cpu time spent up to now is 20.0 secs Computing kpt #: 100 total cpu time spent up to now is 20.2 secs Computing kpt #: 101 total cpu time spent up to now is 20.4 secs Computing kpt #: 102 total cpu time spent up to now is 20.6 secs Computing kpt #: 103 total cpu time spent up to now is 20.7 secs Computing kpt #: 104 total cpu time spent up to now is 20.9 secs Computing kpt #: 105 total cpu time spent up to now is 21.1 secs Computing kpt #: 106 total cpu time spent up to now is 21.3 secs Computing kpt #: 107 total cpu time spent up to now is 21.5 secs Computing kpt #: 108 total cpu time spent up to now is 21.6 secs Computing kpt #: 109 total cpu time spent up to now is 21.8 secs Computing kpt #: 110 total cpu time spent up to now is 22.0 secs Computing kpt #: 111 total cpu time spent up to now is 22.2 secs Computing kpt #: 112 total cpu time spent up to now is 22.4 secs Computing kpt #: 113 total cpu time spent up to now is 22.6 secs Computing kpt #: 114 total cpu time spent up to now is 22.8 secs Computing kpt #: 115 total cpu time spent up to now is 22.9 secs Computing kpt #: 116 total cpu time spent up to now is 23.1 secs Computing kpt #: 117 total cpu time spent up to now is 23.3 secs Computing kpt #: 118 total cpu time spent up to now is 23.5 secs Computing kpt #: 119 total cpu time spent up to now is 23.7 secs Computing kpt #: 120 total cpu time spent up to now is 23.9 secs Computing kpt #: 121 total cpu time spent up to now is 24.1 secs Computing kpt #: 122 total cpu time spent up to now is 24.3 secs Computing kpt #: 123 total cpu time spent up to now is 24.5 secs Computing kpt #: 124 total cpu time spent up to now is 24.7 secs Computing kpt #: 125 total cpu time spent up to now is 25.0 secs Computing kpt #: 126 total cpu time spent up to now is 25.2 secs Computing kpt #: 127 total cpu time spent up to now is 25.4 secs Computing kpt #: 128 total cpu time spent up to now is 25.6 secs Computing kpt #: 129 total cpu time spent up to now is 25.8 secs Computing kpt #: 130 total cpu time spent up to now is 26.1 secs Computing kpt #: 131 total cpu time spent up to now is 26.3 secs Computing kpt #: 132 total cpu time spent up to now is 26.5 secs Computing kpt #: 133 total cpu time spent up to now is 26.7 secs Computing kpt #: 134 total cpu time spent up to now is 26.9 secs Computing kpt #: 135 total cpu time spent up to now is 27.1 secs Computing kpt #: 136 total cpu time spent up to now is 27.3 secs Computing kpt #: 137 total cpu time spent up to now is 27.5 secs Computing kpt #: 138 total cpu time spent up to now is 27.7 secs Computing kpt #: 139 total cpu time spent up to now is 27.9 secs Computing kpt #: 140 total cpu time spent up to now is 28.1 secs Computing kpt #: 141 total cpu time spent up to now is 28.3 secs Computing kpt #: 142 total cpu time spent up to now is 28.5 secs Computing kpt #: 143 total cpu time spent up to now is 28.7 secs Computing kpt #: 144 total cpu time spent up to now is 28.9 secs Computing kpt #: 145 total cpu time spent up to now is 29.1 secs Computing kpt #: 146 total cpu time spent up to now is 29.3 secs Computing kpt #: 147 total cpu time spent up to now is 29.5 secs Computing kpt #: 148 total cpu time spent up to now is 29.7 secs Computing kpt #: 149 total cpu time spent up to now is 29.9 secs Computing kpt #: 150 total cpu time spent up to now is 30.1 secs Computing kpt #: 151 total cpu time spent up to now is 30.3 secs Computing kpt #: 152 total cpu time spent up to now is 30.6 secs Computing kpt #: 153 total cpu time spent up to now is 30.8 secs Computing kpt #: 154 total cpu time spent up to now is 31.0 secs Computing kpt #: 155 total cpu time spent up to now is 31.2 secs Computing kpt #: 156 total cpu time spent up to now is 31.5 secs Computing kpt #: 157 total cpu time spent up to now is 31.7 secs Computing kpt #: 158 total cpu time spent up to now is 32.0 secs Computing kpt #: 159 total cpu time spent up to now is 32.2 secs Computing kpt #: 160 total cpu time spent up to now is 32.4 secs Computing kpt #: 161 total cpu time spent up to now is 32.7 secs Computing kpt #: 162 total cpu time spent up to now is 32.9 secs Computing kpt #: 163 total cpu time spent up to now is 33.1 secs Computing kpt #: 164 total cpu time spent up to now is 33.3 secs Computing kpt #: 165 total cpu time spent up to now is 33.5 secs Computing kpt #: 166 total cpu time spent up to now is 33.8 secs Computing kpt #: 167 total cpu time spent up to now is 34.0 secs Computing kpt #: 168 total cpu time spent up to now is 34.2 secs Computing kpt #: 169 total cpu time spent up to now is 34.4 secs Computing kpt #: 170 total cpu time spent up to now is 34.6 secs Computing kpt #: 171 total cpu time spent up to now is 34.8 secs Computing kpt #: 172 total cpu time spent up to now is 35.1 secs Computing kpt #: 173 total cpu time spent up to now is 35.3 secs Computing kpt #: 174 total cpu time spent up to now is 35.5 secs Computing kpt #: 175 total cpu time spent up to now is 35.7 secs Computing kpt #: 176 total cpu time spent up to now is 35.9 secs Computing kpt #: 177 total cpu time spent up to now is 36.2 secs Computing kpt #: 178 total cpu time spent up to now is 36.4 secs Computing kpt #: 179 total cpu time spent up to now is 36.6 secs Computing kpt #: 180 total cpu time spent up to now is 36.8 secs Computing kpt #: 181 total cpu time spent up to now is 37.0 secs Computing kpt #: 182 total cpu time spent up to now is 37.3 secs Computing kpt #: 183 total cpu time spent up to now is 37.5 secs Computing kpt #: 184 total cpu time spent up to now is 37.7 secs Computing kpt #: 185 total cpu time spent up to now is 37.9 secs Computing kpt #: 186 total cpu time spent up to now is 38.1 secs Computing kpt #: 187 total cpu time spent up to now is 38.4 secs Computing kpt #: 188 total cpu time spent up to now is 38.6 secs Computing kpt #: 189 total cpu time spent up to now is 38.9 secs Computing kpt #: 190 total cpu time spent up to now is 39.1 secs Computing kpt #: 191 total cpu time spent up to now is 39.4 secs Computing kpt #: 192 total cpu time spent up to now is 39.6 secs Computing kpt #: 193 total cpu time spent up to now is 39.8 secs Computing kpt #: 194 total cpu time spent up to now is 40.1 secs Computing kpt #: 195 total cpu time spent up to now is 40.3 secs Computing kpt #: 196 total cpu time spent up to now is 40.6 secs Computing kpt #: 197 total cpu time spent up to now is 40.7 secs Computing kpt #: 198 total cpu time spent up to now is 40.9 secs Computing kpt #: 199 total cpu time spent up to now is 41.0 secs Computing kpt #: 200 total cpu time spent up to now is 41.2 secs Computing kpt #: 201 total cpu time spent up to now is 41.4 secs Computing kpt #: 202 total cpu time spent up to now is 41.8 secs Computing kpt #: 203 total cpu time spent up to now is 42.0 secs Computing kpt #: 204 total cpu time spent up to now is 42.1 secs Computing kpt #: 205 total cpu time spent up to now is 42.3 secs Computing kpt #: 206 total cpu time spent up to now is 42.4 secs Computing kpt #: 207 total cpu time spent up to now is 42.5 secs Computing kpt #: 208 total cpu time spent up to now is 42.7 secs Computing kpt #: 209 total cpu time spent up to now is 42.8 secs Computing kpt #: 210 total cpu time spent up to now is 43.0 secs Computing kpt #: 211 total cpu time spent up to now is 43.1 secs Computing kpt #: 212 total cpu time spent up to now is 43.4 secs Computing kpt #: 213 total cpu time spent up to now is 43.6 secs Computing kpt #: 214 total cpu time spent up to now is 43.9 secs Computing kpt #: 215 total cpu time spent up to now is 44.2 secs Computing kpt #: 216 total cpu time spent up to now is 44.4 secs Computing kpt #: 217 total cpu time spent up to now is 44.6 secs Computing kpt #: 218 total cpu time spent up to now is 44.9 secs Computing kpt #: 219 total cpu time spent up to now is 45.1 secs Computing kpt #: 220 total cpu time spent up to now is 45.3 secs Computing kpt #: 221 total cpu time spent up to now is 45.5 secs Computing kpt #: 222 total cpu time spent up to now is 45.7 secs Computing kpt #: 223 total cpu time spent up to now is 45.9 secs Computing kpt #: 224 total cpu time spent up to now is 46.1 secs Computing kpt #: 225 total cpu time spent up to now is 46.3 secs Computing kpt #: 226 total cpu time spent up to now is 46.5 secs Computing kpt #: 227 total cpu time spent up to now is 46.7 secs Computing kpt #: 228 total cpu time spent up to now is 46.9 secs Computing kpt #: 229 total cpu time spent up to now is 47.1 secs Computing kpt #: 230 total cpu time spent up to now is 47.3 secs Computing kpt #: 231 total cpu time spent up to now is 47.5 secs Computing kpt #: 232 total cpu time spent up to now is 47.7 secs Computing kpt #: 233 total cpu time spent up to now is 47.9 secs Computing kpt #: 234 total cpu time spent up to now is 48.1 secs Computing kpt #: 235 total cpu time spent up to now is 48.2 secs Computing kpt #: 236 total cpu time spent up to now is 48.4 secs Computing kpt #: 237 total cpu time spent up to now is 48.6 secs Computing kpt #: 238 total cpu time spent up to now is 48.8 secs Computing kpt #: 239 total cpu time spent up to now is 49.0 secs Computing kpt #: 240 total cpu time spent up to now is 49.2 secs Computing kpt #: 241 total cpu time spent up to now is 49.4 secs Computing kpt #: 242 total cpu time spent up to now is 49.5 secs Computing kpt #: 243 total cpu time spent up to now is 49.7 secs Computing kpt #: 244 total cpu time spent up to now is 49.9 secs Computing kpt #: 245 total cpu time spent up to now is 50.1 secs Computing kpt #: 246 total cpu time spent up to now is 50.3 secs Computing kpt #: 247 total cpu time spent up to now is 50.5 secs Computing kpt #: 248 total cpu time spent up to now is 50.6 secs Computing kpt #: 249 total cpu time spent up to now is 50.8 secs Computing kpt #: 250 total cpu time spent up to now is 51.0 secs Computing kpt #: 251 total cpu time spent up to now is 51.2 secs Computing kpt #: 252 total cpu time spent up to now is 51.4 secs Computing kpt #: 253 total cpu time spent up to now is 51.5 secs Computing kpt #: 254 total cpu time spent up to now is 51.7 secs Computing kpt #: 255 total cpu time spent up to now is 51.9 secs Computing kpt #: 256 total cpu time spent up to now is 52.1 secs Computing kpt #: 257 total cpu time spent up to now is 52.2 secs Computing kpt #: 258 total cpu time spent up to now is 52.4 secs Computing kpt #: 259 total cpu time spent up to now is 52.6 secs Computing kpt #: 260 total cpu time spent up to now is 52.8 secs Computing kpt #: 261 total cpu time spent up to now is 52.9 secs Computing kpt #: 262 total cpu time spent up to now is 53.1 secs Computing kpt #: 263 total cpu time spent up to now is 53.3 secs Computing kpt #: 264 total cpu time spent up to now is 53.4 secs Computing kpt #: 265 total cpu time spent up to now is 53.6 secs Computing kpt #: 266 total cpu time spent up to now is 53.8 secs Computing kpt #: 267 total cpu time spent up to now is 54.0 secs Computing kpt #: 268 total cpu time spent up to now is 54.1 secs Computing kpt #: 269 total cpu time spent up to now is 54.3 secs Computing kpt #: 270 total cpu time spent up to now is 54.4 secs Computing kpt #: 271 total cpu time spent up to now is 54.6 secs Computing kpt #: 272 total cpu time spent up to now is 54.8 secs Computing kpt #: 273 total cpu time spent up to now is 54.9 secs Computing kpt #: 274 total cpu time spent up to now is 55.1 secs Computing kpt #: 275 total cpu time spent up to now is 55.2 secs Computing kpt #: 276 total cpu time spent up to now is 55.4 secs Computing kpt #: 277 total cpu time spent up to now is 55.6 secs Computing kpt #: 278 total cpu time spent up to now is 55.7 secs Computing kpt #: 279 total cpu time spent up to now is 55.9 secs Computing kpt #: 280 total cpu time spent up to now is 56.0 secs Computing kpt #: 281 total cpu time spent up to now is 56.2 secs Computing kpt #: 282 total cpu time spent up to now is 56.4 secs Computing kpt #: 283 total cpu time spent up to now is 56.5 secs Computing kpt #: 284 total cpu time spent up to now is 56.7 secs Computing kpt #: 285 total cpu time spent up to now is 56.9 secs Computing kpt #: 286 total cpu time spent up to now is 57.0 secs Computing kpt #: 287 total cpu time spent up to now is 57.2 secs Computing kpt #: 288 total cpu time spent up to now is 57.4 secs Computing kpt #: 289 total cpu time spent up to now is 57.5 secs Computing kpt #: 290 total cpu time spent up to now is 57.7 secs Computing kpt #: 291 total cpu time spent up to now is 57.9 secs Computing kpt #: 292 total cpu time spent up to now is 58.1 secs Computing kpt #: 293 total cpu time spent up to now is 58.2 secs Computing kpt #: 294 total cpu time spent up to now is 58.4 secs Computing kpt #: 295 total cpu time spent up to now is 58.6 secs Computing kpt #: 296 total cpu time spent up to now is 58.8 secs Computing kpt #: 297 total cpu time spent up to now is 59.0 secs Computing kpt #: 298 total cpu time spent up to now is 59.2 secs Computing kpt #: 299 total cpu time spent up to now is 59.4 secs Computing kpt #: 300 total cpu time spent up to now is 59.6 secs Computing kpt #: 301 total cpu time spent up to now is 59.8 secs Computing kpt #: 302 total cpu time spent up to now is 60.1 secs Computing kpt #: 303 total cpu time spent up to now is 60.3 secs Computing kpt #: 304 total cpu time spent up to now is 60.6 secs Computing kpt #: 305 total cpu time spent up to now is 60.9 secs Computing kpt #: 306 total cpu time spent up to now is 61.1 secs Computing kpt #: 307 total cpu time spent up to now is 61.2 secs ethr = 3.13E-08, avg # of iterations = 16.5 total cpu time spent up to now is 61.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -46.0467 -46.0467 -25.0528 -25.0528 -24.5510 -24.5510 -24.5510 -24.5510 -20.2294 -20.2294 -19.9662 -19.9662 -19.9662 -19.9662 -1.8905 -1.8905 -1.8765 -1.8765 -1.8765 -1.8765 -0.7589 -0.7589 -0.7589 -0.7589 -0.7392 -0.7392 -0.7292 -0.7292 -0.6719 -0.6719 -0.6719 -0.6719 6.2255 6.2255 6.2255 6.2255 6.2464 6.2464 7.7555 7.7555 k = 0.0000 0.0125-0.0000 ( 2609 PWs) bands (ev): -46.0467 -46.0467 -25.0531 -25.0531 -24.5516 -24.5516 -24.5510 -24.5510 -20.2289 -20.2289 -19.9662 -19.9662 -19.9653 -19.9653 -1.8910 -1.8910 -1.8776 -1.8776 -1.8764 -1.8764 -0.7593 -0.7593 -0.7592 -0.7592 -0.7401 -0.7401 -0.7296 -0.7296 -0.6734 -0.6734 -0.6722 -0.6722 6.2260 6.2260 6.2269 6.2269 6.2474 6.2474 7.7577 7.7577 k = 0.0000 0.0250-0.0000 ( 2633 PWs) bands (ev): -46.0467 -46.0467 -25.0539 -25.0539 -24.5534 -24.5534 -24.5510 -24.5510 -20.2271 -20.2271 -19.9663 -19.9663 -19.9628 -19.9628 -1.8930 -1.8930 -1.8797 -1.8797 -1.8759 -1.8759 -0.7608 -0.7608 -0.7602 -0.7602 -0.7428 -0.7428 -0.7308 -0.7308 -0.6778 -0.6778 -0.6731 -0.6731 6.2272 6.2272 6.2309 6.2309 6.2504 6.2504 7.7643 7.7643 k = 0.0000 0.0375-0.0000 ( 2649 PWs) bands (ev): -46.0467 -46.0467 -25.0551 -25.0551 -24.5562 -24.5562 -24.5510 -24.5510 -20.2244 -20.2244 -19.9664 -19.9664 -19.9583 -19.9583 -1.8983 -1.8983 -1.8813 -1.8813 -1.8751 -1.8751 -0.7636 -0.7636 -0.7617 -0.7617 -0.7475 -0.7475 -0.7328 -0.7328 -0.6846 -0.6846 -0.6745 -0.6745 6.2288 6.2288 6.2377 6.2377 6.2560 6.2560 7.7750 7.7750 k = 0.0000 0.0500-0.0000 ( 2649 PWs) bands (ev): -46.0466 -46.0466 -25.0568 -25.0568 -24.5600 -24.5600 -24.5510 -24.5510 -20.2207 -20.2207 -19.9663 -19.9663 -19.9519 -19.9519 -1.9076 -1.9076 -1.8814 -1.8814 -1.8739 -1.8739 -0.7680 -0.7680 -0.7640 -0.7640 -0.7543 -0.7543 -0.7355 -0.7355 -0.6929 -0.6929 -0.6763 -0.6763 6.2303 6.2303 6.2472 6.2472 6.2644 6.2644 7.7896 7.7896 k = 0.0000 0.0625-0.0000 ( 2645 PWs) bands (ev): -46.0466 -46.0466 -25.0589 -25.0589 -24.5648 -24.5648 -24.5509 -24.5509 -20.2162 -20.2162 -19.9662 -19.9662 -19.9434 -19.9434 -1.9208 -1.9208 -1.8804 -1.8804 -1.8723 -1.8723 -0.7754 -0.7754 -0.7672 -0.7672 -0.7630 -0.7630 -0.7390 -0.7390 -0.7013 -0.7013 -0.6782 -0.6782 6.2316 6.2316 6.2592 6.2592 6.2758 6.2758 7.8078 7.8078 k = 0.0000 0.0750-0.0000 ( 2637 PWs) bands (ev): -46.0465 -46.0465 -25.0615 -25.0615 -24.5706 -24.5706 -24.5508 -24.5508 -20.2111 -20.2111 -19.9661 -19.9661 -19.9329 -19.9329 -1.9374 -1.9374 -1.8787 -1.8787 -1.8703 -1.8703 -0.7876 -0.7876 -0.7725 -0.7725 -0.7714 -0.7714 -0.7432 -0.7432 -0.7088 -0.7088 -0.6801 -0.6801 6.2328 6.2328 6.2738 6.2738 6.2899 6.2899 7.8292 7.8292 k = 0.0000 0.0875-0.0000 ( 2645 PWs) bands (ev): -46.0464 -46.0464 -25.0647 -25.0647 -24.5772 -24.5772 -24.5508 -24.5508 -20.2057 -20.2057 -19.9660 -19.9660 -19.9202 -19.9202 -1.9575 -1.9575 -1.8766 -1.8766 -1.8680 -1.8680 -0.8053 -0.8053 -0.7824 -0.7824 -0.7770 -0.7770 -0.7479 -0.7479 -0.7147 -0.7147 -0.6820 -0.6820 6.2339 6.2339 6.2908 6.2908 6.3066 6.3066 7.8537 7.8537 k = 0.0000 0.1000-0.0000 ( 2653 PWs) bands (ev): -46.0463 -46.0463 -25.0684 -25.0684 -24.5846 -24.5846 -24.5507 -24.5507 -20.2001 -20.2001 -19.9659 -19.9659 -19.9053 -19.9053 -1.9809 -1.9809 -1.8740 -1.8740 -1.8654 -1.8654 -0.8274 -0.8274 -0.7933 -0.7933 -0.7844 -0.7844 -0.7527 -0.7527 -0.7190 -0.7190 -0.6837 -0.6837 6.2351 6.2351 6.3101 6.3101 6.3258 6.3258 7.8809 7.8809 k = 0.0000 0.1125-0.0000 ( 2653 PWs) bands (ev): -46.0461 -46.0461 -25.0725 -25.0725 -24.5926 -24.5926 -24.5506 -24.5506 -20.1945 -20.1945 -19.9658 -19.9658 -19.8880 -19.8880 -2.0075 -2.0075 -1.8710 -1.8710 -1.8624 -1.8624 -0.8526 -0.8526 -0.8054 -0.8054 -0.7935 -0.7935 -0.7576 -0.7576 -0.7220 -0.7220 -0.6851 -0.6851 6.2362 6.2362 6.3316 6.3316 6.3472 6.3472 7.9057 7.9057 k = 0.0000 0.1250-0.0000 ( 2661 PWs) bands (ev): -46.0460 -46.0460 -25.0773 -25.0773 -24.6011 -24.6011 -24.5505 -24.5505 -20.1890 -20.1890 -19.9657 -19.9657 -19.8685 -19.8685 -2.0375 -2.0375 -1.8676 -1.8676 -1.8590 -1.8590 -0.8802 -0.8802 -0.8189 -0.8189 -0.8046 -0.8046 -0.7623 -0.7623 -0.7241 -0.7241 -0.6863 -0.6863 6.2374 6.2374 6.3552 6.3552 6.3708 6.3708 7.9064 7.9064 k = 0.0000 0.1375-0.0000 ( 2657 PWs) bands (ev): -46.0459 -46.0459 -25.0825 -25.0825 -24.6101 -24.6101 -24.5503 -24.5503 -20.1837 -20.1837 -19.9655 -19.9655 -19.8468 -19.8468 -2.0708 -2.0708 -1.8638 -1.8638 -1.8553 -1.8553 -0.9094 -0.9094 -0.8337 -0.8337 -0.8173 -0.8173 -0.7670 -0.7670 -0.7255 -0.7255 -0.6872 -0.6872 6.2386 6.2386 6.3807 6.3807 6.3964 6.3964 7.9072 7.9072 k = 0.0000 0.1500-0.0000 ( 2653 PWs) bands (ev): -46.0457 -46.0457 -25.0883 -25.0883 -24.6193 -24.6193 -24.5502 -24.5502 -20.1788 -20.1788 -19.9653 -19.9653 -19.8230 -19.8230 -2.1073 -2.1073 -1.8596 -1.8596 -1.8512 -1.8512 -0.9394 -0.9394 -0.8495 -0.8495 -0.8316 -0.8316 -0.7716 -0.7716 -0.7265 -0.7265 -0.6880 -0.6880 6.2399 6.2399 6.4079 6.4079 6.4237 6.4237 7.9081 7.9081 k = 0.0000 0.1625-0.0000 ( 2653 PWs) bands (ev): -46.0456 -46.0456 -25.0947 -25.0947 -24.6287 -24.6287 -24.5500 -24.5500 -20.1743 -20.1743 -19.9652 -19.9652 -19.7972 -19.7972 -2.1468 -2.1468 -1.8550 -1.8550 -1.8467 -1.8467 -0.9699 -0.9699 -0.8664 -0.8664 -0.8472 -0.8472 -0.7762 -0.7762 -0.7271 -0.7271 -0.6885 -0.6885 6.2412 6.2412 6.4367 6.4367 6.4526 6.4526 7.9090 7.9090 k = 0.0000 0.1750-0.0000 ( 2653 PWs) bands (ev): -46.0454 -46.0454 -25.1015 -25.1015 -24.6382 -24.6382 -24.5499 -24.5499 -20.1701 -20.1701 -19.9650 -19.9650 -19.7697 -19.7697 -2.1893 -2.1893 -1.8500 -1.8500 -1.8419 -1.8419 -1.0005 -1.0005 -0.8843 -0.8843 -0.8640 -0.8640 -0.7809 -0.7809 -0.7276 -0.7276 -0.6889 -0.6889 6.2426 6.2426 6.4669 6.4669 6.4830 6.4830 7.9099 7.9099 k = 0.0000 0.1875-0.0000 ( 2661 PWs) bands (ev): -46.0452 -46.0452 -25.1089 -25.1089 -24.6477 -24.6477 -24.5497 -24.5497 -20.1664 -20.1664 -19.9648 -19.9648 -19.7406 -19.7406 -2.2345 -2.2345 -1.8447 -1.8447 -1.8368 -1.8368 -1.0307 -1.0307 -0.9030 -0.9030 -0.8819 -0.8819 -0.7856 -0.7856 -0.7279 -0.7279 -0.6893 -0.6893 6.2441 6.2441 6.4983 6.4983 6.5146 6.5146 7.9109 7.9109 k = 0.0000 0.2000-0.0000 ( 2661 PWs) bands (ev): -46.0450 -46.0450 -25.1168 -25.1168 -24.6570 -24.6570 -24.5496 -24.5496 -20.1630 -20.1630 -19.9646 -19.9646 -19.7102 -19.7102 -2.2822 -2.2822 -1.8390 -1.8390 -1.8313 -1.8313 -1.0602 -1.0602 -0.9225 -0.9225 -0.9006 -0.9006 -0.7904 -0.7904 -0.7280 -0.7280 -0.6894 -0.6894 6.2455 6.2455 6.5308 6.5308 6.5472 6.5472 7.9119 7.9119 k = 0.0000 0.2125-0.0000 ( 2669 PWs) bands (ev): -46.0448 -46.0448 -25.1252 -25.1252 -24.6662 -24.6662 -24.5494 -24.5494 -20.1599 -20.1599 -19.9645 -19.9645 -19.6787 -19.6787 -2.3323 -2.3323 -1.8330 -1.8330 -1.8254 -1.8254 -1.0888 -1.0888 -0.9426 -0.9426 -0.9200 -0.9200 -0.7952 -0.7952 -0.7280 -0.7280 -0.6895 -0.6895 6.2470 6.2470 6.5640 6.5640 6.5807 6.5807 7.9129 7.9129 k = 0.0000 0.2250-0.0000 ( 2669 PWs) bands (ev): -46.0446 -46.0446 -25.1339 -25.1339 -24.6750 -24.6750 -24.5492 -24.5492 -20.1571 -20.1571 -19.9643 -19.9643 -19.6464 -19.6464 -2.3839 -2.3839 -1.8265 -1.8265 -1.8192 -1.8192 -1.1164 -1.1164 -0.9633 -0.9633 -0.9401 -0.9401 -0.8001 -0.8001 -0.7280 -0.7280 -0.6896 -0.6896 6.2486 6.2486 6.5979 6.5979 6.6147 6.6147 7.9140 7.9140 k = 0.0000 0.2375-0.0000 ( 2669 PWs) bands (ev): -46.0444 -46.0444 -25.1430 -25.1430 -24.6835 -24.6835 -24.5490 -24.5490 -20.1546 -20.1546 -19.9640 -19.9640 -19.6135 -19.6135 -2.4370 -2.4370 -1.8197 -1.8197 -1.8127 -1.8127 -1.1428 -1.1428 -0.9844 -0.9844 -0.9607 -0.9607 -0.8050 -0.8050 -0.7279 -0.7279 -0.6895 -0.6895 6.2501 6.2501 6.6322 6.6322 6.6493 6.6493 7.9150 7.9150 k = 0.0000 0.2500-0.0000 ( 2669 PWs) bands (ev): -46.0443 -46.0443 -25.1525 -25.1525 -24.6917 -24.6917 -24.5489 -24.5489 -20.1523 -20.1523 -19.9638 -19.9638 -19.5802 -19.5802 -2.4911 -2.4911 -1.8126 -1.8126 -1.8058 -1.8058 -1.1679 -1.1679 -1.0058 -1.0058 -0.9816 -0.9816 -0.8099 -0.8099 -0.7278 -0.7278 -0.6895 -0.6895 6.2516 6.2516 6.6667 6.6667 6.6840 6.6840 7.9161 7.9161 k = 0.0000 0.2625-0.0000 ( 2669 PWs) bands (ev): -46.0441 -46.0441 -25.1621 -25.1621 -24.6993 -24.6993 -24.5487 -24.5487 -20.1503 -20.1503 -19.9636 -19.9636 -19.5468 -19.5468 -2.5458 -2.5458 -1.8051 -1.8051 -1.7987 -1.7987 -1.1917 -1.1917 -1.0275 -1.0275 -1.0028 -1.0028 -0.8147 -0.8147 -0.7276 -0.7276 -0.6893 -0.6893 6.2532 6.2532 6.7012 6.7012 6.7187 6.7187 7.9171 7.9171 k = 0.0000 0.2750-0.0000 ( 2677 PWs) bands (ev): -46.0439 -46.0439 -25.1720 -25.1720 -24.7066 -24.7066 -24.5485 -24.5485 -20.1485 -20.1485 -19.9635 -19.9635 -19.5135 -19.5135 -2.6008 -2.6008 -1.7973 -1.7973 -1.7912 -1.7912 -1.2142 -1.2142 -1.0493 -1.0493 -1.0242 -1.0242 -0.8196 -0.8196 -0.7274 -0.7274 -0.6892 -0.6892 6.2547 6.2547 6.7355 6.7355 6.7532 6.7532 7.9181 7.9181 k = 0.0000 0.2875-0.0000 ( 2677 PWs) bands (ev): -46.0437 -46.0437 -25.1819 -25.1819 -24.7133 -24.7133 -24.5484 -24.5484 -20.1468 -20.1468 -19.9633 -19.9633 -19.4805 -19.4805 -2.6554 -2.6554 -1.7892 -1.7892 -1.7835 -1.7835 -1.2353 -1.2353 -1.0712 -1.0712 -1.0456 -1.0456 -0.8243 -0.8243 -0.7272 -0.7272 -0.6890 -0.6890 6.2562 6.2562 6.7694 6.7694 6.7873 6.7873 7.9192 7.9192 k = 0.0000 0.3000-0.0000 ( 2669 PWs) bands (ev): -46.0435 -46.0435 -25.1919 -25.1919 -24.7196 -24.7196 -24.5482 -24.5482 -20.1453 -20.1453 -19.9630 -19.9630 -19.4481 -19.4481 -2.7094 -2.7094 -1.7807 -1.7807 -1.7754 -1.7754 -1.2551 -1.2551 -1.0931 -1.0931 -1.0670 -1.0670 -0.8289 -0.8289 -0.7269 -0.7269 -0.6889 -0.6889 6.2577 6.2577 6.8026 6.8026 6.8207 6.8207 7.9202 7.9202 k = 0.0000 0.3125-0.0000 ( 2669 PWs) bands (ev): -46.0433 -46.0433 -25.2017 -25.2017 -24.7254 -24.7254 -24.5480 -24.5480 -20.1439 -20.1439 -19.9629 -19.9629 -19.4165 -19.4165 -2.7622 -2.7622 -1.7720 -1.7720 -1.7672 -1.7672 -1.2736 -1.2736 -1.1148 -1.1148 -1.0882 -1.0882 -0.8334 -0.8334 -0.7267 -0.7267 -0.6887 -0.6887 6.2592 6.2592 6.8350 6.8350 6.8534 6.8534 7.9211 7.9211 k = 0.0000 0.3250-0.0000 ( 2669 PWs) bands (ev): -46.0431 -46.0431 -25.2114 -25.2114 -24.7307 -24.7307 -24.5478 -24.5478 -20.1427 -20.1427 -19.9627 -19.9627 -19.3859 -19.3859 -2.8136 -2.8136 -1.7631 -1.7631 -1.7588 -1.7588 -1.2908 -1.2908 -1.1362 -1.1362 -1.1091 -1.1091 -0.8377 -0.8377 -0.7264 -0.7264 -0.6884 -0.6884 6.2606 6.2606 6.8664 6.8664 6.8849 6.8849 7.9221 7.9221 k = 0.0000 0.3375-0.0000 ( 2669 PWs) bands (ev): -46.0429 -46.0429 -25.2209 -25.2209 -24.7356 -24.7356 -24.5477 -24.5477 -20.1415 -20.1415 -19.9625 -19.9625 -19.3564 -19.3564 -2.8630 -2.8630 -1.7540 -1.7540 -1.7502 -1.7502 -1.3067 -1.3067 -1.1573 -1.1573 -1.1297 -1.1297 -0.8419 -0.8419 -0.7262 -0.7262 -0.6883 -0.6883 6.2619 6.2619 6.8966 6.8966 6.9153 6.9153 7.9229 7.9229 k = 0.0000 0.3500-0.0000 ( 2665 PWs) bands (ev): -46.0428 -46.0428 -25.2300 -25.2300 -24.7400 -24.7400 -24.5475 -24.5475 -20.1405 -20.1405 -19.9624 -19.9624 -19.3283 -19.3283 -2.9103 -2.9103 -1.7447 -1.7447 -1.7415 -1.7415 -1.3213 -1.3213 -1.1779 -1.1779 -1.1497 -1.1497 -0.8459 -0.8459 -0.7260 -0.7260 -0.6880 -0.6880 6.2632 6.2632 6.9253 6.9253 6.9442 6.9442 7.9238 7.9238 k = 0.0000 0.3625-0.0000 ( 2661 PWs) bands (ev): -46.0426 -46.0426 -25.2386 -25.2386 -24.7440 -24.7440 -24.5474 -24.5474 -20.1396 -20.1396 -19.9622 -19.9622 -19.3018 -19.3018 -2.9550 -2.9550 -1.7353 -1.7353 -1.7328 -1.7328 -1.3347 -1.3347 -1.1979 -1.1979 -1.1690 -1.1690 -0.8496 -0.8496 -0.7257 -0.7257 -0.6878 -0.6878 6.2644 6.2644 6.9525 6.9525 6.9715 6.9715 7.9246 7.9246 k = 0.0000 0.3750-0.0000 ( 2653 PWs) bands (ev): -46.0425 -46.0425 -25.2468 -25.2468 -24.7475 -24.7475 -24.5472 -24.5472 -20.1388 -20.1388 -19.9620 -19.9620 -19.2770 -19.2770 -2.9970 -2.9970 -1.7259 -1.7259 -1.7240 -1.7240 -1.3469 -1.3469 -1.2172 -1.2172 -1.1876 -1.1876 -0.8530 -0.8530 -0.7255 -0.7255 -0.6876 -0.6876 6.2656 6.2656 6.9779 6.9779 6.9971 6.9971 7.9253 7.9253 k = 0.0000 0.3875-0.0000 ( 2653 PWs) bands (ev): -46.0424 -46.0424 -25.2545 -25.2545 -24.7507 -24.7507 -24.5471 -24.5471 -20.1381 -20.1381 -19.9619 -19.9619 -19.2540 -19.2540 -3.0357 -3.0357 -1.7166 -1.7166 -1.7155 -1.7155 -1.3579 -1.3579 -1.2356 -1.2356 -1.2053 -1.2053 -0.8562 -0.8562 -0.7253 -0.7253 -0.6874 -0.6874 6.2666 6.2666 7.0014 7.0014 7.0208 7.0208 7.9260 7.9260 k = 0.0000 0.4000-0.0000 ( 2657 PWs) bands (ev): -46.0422 -46.0422 -25.2615 -25.2615 -24.7534 -24.7534 -24.5470 -24.5470 -20.1375 -20.1375 -19.9618 -19.9618 -19.2331 -19.2331 -3.0713 -3.0713 -1.7075 -1.7075 -1.7071 -1.7071 -1.3678 -1.3678 -1.2530 -1.2530 -1.2219 -1.2219 -0.8592 -0.8592 -0.7251 -0.7251 -0.6873 -0.6873 6.2676 6.2676 7.0228 7.0228 7.0423 7.0423 7.9267 7.9267 k = 0.0000 0.4125-0.0000 ( 2650 PWs) bands (ev): -46.0421 -46.0421 -25.2678 -25.2678 -24.7558 -24.7558 -24.5469 -24.5469 -20.1370 -20.1370 -19.9616 -19.9616 -19.2144 -19.2144 -3.1030 -3.1030 -1.6992 -1.6992 -1.6988 -1.6988 -1.3764 -1.3764 -1.2691 -1.2691 -1.2372 -1.2372 -0.8618 -0.8618 -0.7249 -0.7249 -0.6871 -0.6871 6.2684 6.2684 7.0421 7.0421 7.0617 7.0617 7.9272 7.9272 k = 0.0000 0.4250-0.0000 ( 2658 PWs) bands (ev): -46.0420 -46.0420 -25.2734 -25.2734 -24.7579 -24.7579 -24.5468 -24.5468 -20.1365 -20.1365 -19.9615 -19.9615 -19.1979 -19.1979 -3.1309 -3.1309 -1.6918 -1.6918 -1.6906 -1.6906 -1.3838 -1.3838 -1.2838 -1.2838 -1.2512 -1.2512 -0.8641 -0.8641 -0.7247 -0.7247 -0.6869 -0.6869 6.2692 6.2692 7.0590 7.0590 7.0787 7.0787 7.9277 7.9277 k = 0.0000 0.4375-0.0000 ( 2666 PWs) bands (ev): -46.0419 -46.0419 -25.2783 -25.2783 -24.7597 -24.7597 -24.5468 -24.5468 -20.1361 -20.1361 -19.9615 -19.9615 -19.1838 -19.1838 -3.1549 -3.1549 -1.6851 -1.6851 -1.6830 -1.6830 -1.3901 -1.3901 -1.2969 -1.2969 -1.2635 -1.2635 -0.8661 -0.8661 -0.7246 -0.7246 -0.6868 -0.6868 6.2698 6.2698 7.0735 7.0735 7.0933 7.0933 7.9281 7.9281 k = 0.0000 0.4500-0.0000 ( 2666 PWs) bands (ev): -46.0419 -46.0419 -25.2823 -25.2823 -24.7610 -24.7610 -24.5467 -24.5467 -20.1358 -20.1358 -19.9615 -19.9615 -19.1721 -19.1721 -3.1747 -3.1747 -1.6792 -1.6792 -1.6764 -1.6764 -1.3953 -1.3953 -1.3081 -1.3081 -1.2739 -1.2739 -0.8678 -0.8678 -0.7245 -0.7245 -0.6867 -0.6867 6.2704 6.2704 7.0855 7.0855 7.1054 7.1054 7.9285 7.9285 k = 0.0000 0.4625-0.0000 ( 2674 PWs) bands (ev): -46.0418 -46.0418 -25.2854 -25.2854 -24.7621 -24.7621 -24.5467 -24.5467 -20.1356 -20.1356 -19.9614 -19.9614 -19.1629 -19.1629 -3.1905 -3.1905 -1.6745 -1.6745 -1.6710 -1.6710 -1.3993 -1.3993 -1.3172 -1.3172 -1.2823 -1.2823 -0.8691 -0.8691 -0.7244 -0.7244 -0.6866 -0.6866 6.2708 6.2708 7.0949 7.0949 7.1149 7.1149 7.9288 7.9288 k = 0.0000 0.4750-0.0000 ( 2666 PWs) bands (ev): -46.0418 -46.0418 -25.2876 -25.2876 -24.7629 -24.7629 -24.5466 -24.5466 -20.1354 -20.1354 -19.9614 -19.9614 -19.1563 -19.1563 -3.2016 -3.2016 -1.6709 -1.6709 -1.6669 -1.6669 -1.4020 -1.4020 -1.3238 -1.3238 -1.2884 -1.2884 -0.8701 -0.8701 -0.7243 -0.7243 -0.6866 -0.6866 6.2711 6.2711 7.1017 7.1017 7.1217 7.1217 7.9290 7.9290 k = 0.0000 0.4875-0.0000 ( 2666 PWs) bands (ev): -46.0418 -46.0418 -25.2890 -25.2890 -24.7633 -24.7633 -24.5466 -24.5466 -20.1353 -20.1353 -19.9613 -19.9613 -19.1523 -19.1523 -3.2083 -3.2083 -1.6687 -1.6687 -1.6643 -1.6643 -1.4037 -1.4037 -1.3279 -1.3279 -1.2922 -1.2922 -0.8706 -0.8706 -0.7243 -0.7243 -0.6865 -0.6865 6.2713 6.2713 7.1058 7.1058 7.1258 7.1258 7.9291 7.9291 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0418 -46.0418 -25.2895 -25.2895 -24.7635 -24.7635 -24.5466 -24.5466 -20.1353 -20.1353 -19.9613 -19.9613 -19.1510 -19.1510 -3.2106 -3.2106 -1.6679 -1.6679 -1.6634 -1.6634 -1.4043 -1.4043 -1.3293 -1.3293 -1.2935 -1.2935 -0.8708 -0.8708 -0.7243 -0.7243 -0.6865 -0.6865 6.2713 6.2713 7.1071 7.1071 7.1272 7.1272 7.9291 7.9291 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0418 -46.0418 -25.2895 -25.2895 -24.7635 -24.7635 -24.5466 -24.5466 -20.1353 -20.1353 -19.9613 -19.9613 -19.1510 -19.1510 -3.2106 -3.2106 -1.6679 -1.6679 -1.6634 -1.6634 -1.4043 -1.4043 -1.3293 -1.3293 -1.2935 -1.2935 -0.8708 -0.8708 -0.7243 -0.7243 -0.6865 -0.6865 6.2713 6.2713 7.1071 7.1071 7.1272 7.1272 7.9291 7.9291 k = 0.0125 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0417 -46.0417 -25.2895 -25.2895 -24.7638 -24.7638 -24.5470 -24.5470 -20.1345 -20.1345 -19.9607 -19.9607 -19.1510 -19.1510 -3.2106 -3.2106 -1.6691 -1.6691 -1.6641 -1.6641 -1.4155 -1.4155 -1.3244 -1.3244 -1.2895 -1.2895 -0.8687 -0.8687 -0.7253 -0.7253 -0.6876 -0.6876 6.2727 6.2727 7.1076 7.1076 7.1277 7.1277 7.9313 7.9313 k = 0.0250 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0417 -46.0417 -25.2897 -25.2897 -24.7647 -24.7647 -24.5483 -24.5483 -20.1321 -20.1321 -19.9586 -19.9586 -19.1510 -19.1510 -3.2105 -3.2105 -1.6745 -1.6745 -1.6646 -1.6646 -1.4411 -1.4411 -1.3179 -1.3179 -1.2774 -1.2774 -0.8623 -0.8623 -0.7283 -0.7283 -0.6907 -0.6907 6.2768 6.2768 7.1090 7.1090 7.1294 7.1294 7.9380 7.9380 k = 0.0375 0.5000-0.0000 ( 2674 PWs) bands (ev): -46.0417 -46.0417 -25.2901 -25.2901 -24.7662 -24.7662 -24.5504 -24.5504 -20.1284 -20.1284 -19.9552 -19.9552 -19.1509 -19.1509 -3.2104 -3.2104 -1.6846 -1.6846 -1.6642 -1.6642 -1.4732 -1.4732 -1.3146 -1.3146 -1.2602 -1.2602 -0.8519 -0.8519 -0.7335 -0.7335 -0.6959 -0.6959 6.2835 6.2835 7.1109 7.1109 7.1325 7.1325 7.9489 7.9489 k = 0.0500 0.5000-0.0000 ( 2670 PWs) bands (ev): -46.0416 -46.0416 -25.2905 -25.2905 -24.7684 -24.7684 -24.5531 -24.5531 -20.1234 -20.1234 -19.9500 -19.9500 -19.1509 -19.1509 -3.2103 -3.2103 -1.6990 -1.6990 -1.6633 -1.6633 -1.5085 -1.5085 -1.3129 -1.3129 -1.2423 -1.2423 -0.8377 -0.8377 -0.7406 -0.7406 -0.7027 -0.7027 6.2929 6.2929 7.1129 7.1129 7.1376 7.1376 7.9639 7.9639 k = 0.0625 0.5000-0.0000 ( 2670 PWs) bands (ev): -46.0416 -46.0416 -25.2912 -25.2912 -24.7712 -24.7712 -24.5566 -24.5566 -20.1175 -20.1175 -19.9431 -19.9431 -19.1508 -19.1508 -3.2102 -3.2102 -1.7177 -1.7177 -1.6620 -1.6620 -1.5457 -1.5457 -1.3120 -1.3120 -1.2258 -1.2258 -0.8199 -0.8199 -0.7498 -0.7498 -0.7110 -0.7110 6.3049 6.3049 7.1147 7.1147 7.1448 7.1448 7.9826 7.9826 k = 0.0750 0.5000-0.0000 ( 2670 PWs) bands (ev): -46.0415 -46.0415 -25.2920 -25.2920 -24.7747 -24.7747 -24.5606 -24.5606 -20.1109 -20.1109 -19.9342 -19.9342 -19.1507 -19.1507 -3.2100 -3.2100 -1.7406 -1.7406 -1.6604 -1.6604 -1.5842 -1.5842 -1.3112 -1.3112 -1.2113 -1.2113 -0.7992 -0.7992 -0.7608 -0.7608 -0.7206 -0.7206 6.3194 6.3194 7.1162 7.1162 7.1543 7.1543 8.0047 8.0047 k = 0.0875 0.5000-0.0000 ( 2670 PWs) bands (ev): -46.0414 -46.0414 -25.2929 -25.2929 -24.7789 -24.7789 -24.5651 -24.5651 -20.1040 -20.1040 -19.9230 -19.9230 -19.1506 -19.1506 -3.2097 -3.2097 -1.7678 -1.7678 -1.6587 -1.6587 -1.6234 -1.6234 -1.3105 -1.3105 -1.1987 -1.1987 -0.7765 -0.7765 -0.7733 -0.7733 -0.7309 -0.7309 6.3363 6.3363 7.1175 7.1175 7.1657 7.1657 8.0297 8.0297 k = 0.1000 0.5000-0.0000 ( 2670 PWs) bands (ev): -46.0413 -46.0413 -25.2939 -25.2939 -24.7838 -24.7838 -24.5699 -24.5699 -20.0972 -20.0972 -19.9093 -19.9093 -19.1504 -19.1504 -3.2094 -3.2094 -1.7992 -1.7992 -1.6651 -1.6651 -1.6546 -1.6546 -1.3099 -1.3099 -1.1881 -1.1881 -0.7878 -0.7878 -0.7547 -0.7547 -0.7388 -0.7388 6.3555 6.3555 7.1188 7.1188 7.1790 7.1790 8.0570 8.0570 k = 0.1125 0.5000-0.0000 ( 2674 PWs) bands (ev): -46.0412 -46.0412 -25.2952 -25.2952 -24.7895 -24.7895 -24.5749 -24.5749 -20.0907 -20.0907 -19.8930 -19.8930 -19.1503 -19.1503 -3.2092 -3.2092 -1.8346 -1.8346 -1.7041 -1.7041 -1.6533 -1.6533 -1.3093 -1.3093 -1.1791 -1.1791 -0.8031 -0.8031 -0.7588 -0.7588 -0.7206 -0.7206 6.3769 6.3769 7.1199 7.1199 7.1942 7.1942 8.0862 8.0862 k = 0.1250 0.5000-0.0000 ( 2678 PWs) bands (ev): -46.0410 -46.0410 -25.2966 -25.2966 -24.7960 -24.7960 -24.5801 -24.5801 -20.0847 -20.0847 -19.8741 -19.8741 -19.1501 -19.1501 -3.2089 -3.2089 -1.8739 -1.8739 -1.7443 -1.7443 -1.6506 -1.6506 -1.3086 -1.3086 -1.1716 -1.1716 -0.8192 -0.8192 -0.7719 -0.7719 -0.6932 -0.6932 6.4004 6.4004 7.1211 7.1211 7.2109 7.2109 8.1167 8.1167 k = 0.1375 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0409 -46.0409 -25.2981 -25.2981 -24.8033 -24.8033 -24.5851 -24.5851 -20.0794 -20.0794 -19.8526 -19.8526 -19.1500 -19.1500 -3.2085 -3.2085 -1.9169 -1.9169 -1.7844 -1.7844 -1.6475 -1.6475 -1.3079 -1.3079 -1.1651 -1.1651 -0.8358 -0.8358 -0.7865 -0.7865 -0.6645 -0.6645 6.4257 6.4257 7.1223 7.1223 7.2292 7.2292 8.1481 8.1481 k = 0.1500 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0407 -46.0407 -25.2999 -25.2999 -24.8113 -24.8113 -24.5902 -24.5902 -20.0746 -20.0746 -19.8288 -19.8288 -19.1498 -19.1498 -3.2081 -3.2081 -1.9635 -1.9635 -1.8243 -1.8243 -1.6440 -1.6440 -1.3071 -1.3071 -1.1596 -1.1596 -0.8527 -0.8527 -0.8020 -0.8020 -0.6354 -0.6354 6.4529 6.4529 7.1235 7.1235 7.2488 7.2488 8.1797 8.1797 k = 0.1625 0.5000-0.0000 ( 2664 PWs) bands (ev): -46.0406 -46.0406 -25.3018 -25.3018 -24.8200 -24.8200 -24.5950 -24.5950 -20.0705 -20.0705 -19.8027 -19.8027 -19.1496 -19.1496 -3.2077 -3.2077 -2.0133 -2.0133 -1.8637 -1.8637 -1.6402 -1.6402 -1.3064 -1.3064 -1.1549 -1.1549 -0.8695 -0.8695 -0.8185 -0.8185 -0.6061 -0.6061 6.4816 6.4816 7.1248 7.1248 7.2698 7.2698 8.2112 8.2112 k = 0.1750 0.5000-0.0000 ( 2664 PWs) bands (ev): -46.0404 -46.0404 -25.3040 -25.3040 -24.8294 -24.8294 -24.5996 -24.5996 -20.0670 -20.0670 -19.7747 -19.7747 -19.1493 -19.1493 -3.2072 -3.2072 -2.0660 -2.0660 -1.9027 -1.9027 -1.6361 -1.6361 -1.3056 -1.3056 -1.1508 -1.1508 -0.8863 -0.8863 -0.8357 -0.8357 -0.5771 -0.5771 6.5117 6.5117 7.1260 7.1260 7.2919 7.2919 8.2421 8.2421 k = 0.1875 0.5000-0.0000 ( 2664 PWs) bands (ev): -46.0402 -46.0402 -25.3063 -25.3063 -24.8394 -24.8394 -24.6038 -24.6038 -20.0639 -20.0639 -19.7450 -19.7450 -19.1491 -19.1491 -3.2068 -3.2068 -2.1212 -2.1212 -1.9411 -1.9411 -1.6317 -1.6317 -1.3048 -1.3048 -1.1472 -1.1472 -0.9027 -0.9027 -0.8536 -0.8536 -0.5484 -0.5484 6.5430 6.5430 7.1274 7.1274 7.3150 7.3150 8.2722 8.2722 k = 0.2000 0.5000-0.0000 ( 2658 PWs) bands (ev): -46.0400 -46.0400 -25.3088 -25.3088 -24.8498 -24.8498 -24.6078 -24.6078 -20.0612 -20.0612 -19.7140 -19.7140 -19.1488 -19.1488 -3.2063 -3.2063 -2.1786 -2.1786 -1.9786 -1.9786 -1.6269 -1.6269 -1.3039 -1.3039 -1.1441 -1.1441 -0.9187 -0.9187 -0.8721 -0.8721 -0.5203 -0.5203 6.5753 6.5753 7.1287 7.1287 7.3391 7.3391 8.3011 8.3011 k = 0.2125 0.5000-0.0000 ( 2658 PWs) bands (ev): -46.0399 -46.0399 -25.3116 -25.3116 -24.8606 -24.8606 -24.6114 -24.6114 -20.0589 -20.0589 -19.6819 -19.6819 -19.1486 -19.1486 -3.2059 -3.2059 -2.2377 -2.2377 -2.0154 -2.0154 -1.6217 -1.6217 -1.3031 -1.3031 -1.1413 -1.1413 -0.9342 -0.9342 -0.8910 -0.8910 -0.4929 -0.4929 6.6085 6.6085 7.1301 7.1301 7.3638 7.3638 8.3287 8.3287 k = 0.2250 0.5000-0.0000 ( 2656 PWs) bands (ev): -46.0397 -46.0397 -25.3145 -25.3145 -24.8717 -24.8717 -24.6147 -24.6147 -20.0569 -20.0569 -19.6489 -19.6489 -19.1483 -19.1483 -3.2054 -3.2054 -2.2983 -2.2983 -2.0512 -2.0512 -1.6163 -1.6163 -1.3022 -1.3022 -1.1388 -1.1388 -0.9493 -0.9493 -0.9104 -0.9104 -0.4663 -0.4663 6.6424 6.6424 7.1315 7.1315 7.3892 7.3892 8.3549 8.3549 k = 0.2375 0.5000-0.0000 ( 2656 PWs) bands (ev): -46.0395 -46.0395 -25.3177 -25.3177 -24.8829 -24.8829 -24.6176 -24.6176 -20.0552 -20.0552 -19.6155 -19.6155 -19.1480 -19.1480 -3.2049 -3.2049 -2.3596 -2.3596 -2.0859 -2.0859 -1.6104 -1.6104 -1.3014 -1.3014 -1.1366 -1.1366 -0.9640 -0.9640 -0.9299 -0.9299 -0.4406 -0.4406 6.6766 6.6766 7.1329 7.1329 7.4150 7.4150 8.3795 8.3795 k = 0.2500 0.5000-0.0000 ( 2680 PWs) bands (ev): -46.0393 -46.0393 -25.3211 -25.3211 -24.8943 -24.8943 -24.6204 -24.6204 -20.0537 -20.0537 -19.5817 -19.5817 -19.1477 -19.1477 -3.2046 -3.2046 -2.4213 -2.4213 -2.1197 -2.1197 -1.6044 -1.6044 -1.3005 -1.3005 -1.1347 -1.1347 -0.9784 -0.9784 -0.9495 -0.9495 -0.4160 -0.4160 6.7110 6.7110 7.1343 7.1343 7.4411 7.4411 8.4026 8.4026 k = 0.2625 0.5000-0.0000 ( 2658 PWs) bands (ev): -46.0391 -46.0391 -25.3246 -25.3246 -24.9054 -24.9054 -24.6227 -24.6227 -20.0522 -20.0522 -19.5477 -19.5477 -19.1473 -19.1473 -3.2040 -3.2040 -2.4829 -2.4829 -2.1521 -2.1521 -1.5978 -1.5978 -1.2996 -1.2996 -1.1329 -1.1329 -0.9927 -0.9927 -0.9686 -0.9686 -0.3922 -0.3922 6.7455 6.7455 7.1357 7.1357 7.4673 7.4673 8.4242 8.4242 k = 0.2750 0.5000-0.0000 ( 2658 PWs) bands (ev): -46.0389 -46.0389 -25.3283 -25.3283 -24.9163 -24.9163 -24.6249 -24.6249 -20.0510 -20.0510 -19.5140 -19.5140 -19.1469 -19.1469 -3.2036 -3.2036 -2.5442 -2.5442 -2.1833 -2.1833 -1.5909 -1.5909 -1.2988 -1.2988 -1.1314 -1.1314 -1.0076 -1.0076 -0.9866 -0.9866 -0.3697 -0.3697 6.7798 6.7798 7.1371 7.1371 7.4935 7.4935 8.4442 8.4442 k = 0.2875 0.5000-0.0000 ( 2658 PWs) bands (ev): -46.0387 -46.0387 -25.3322 -25.3322 -24.9270 -24.9270 -24.6267 -24.6267 -20.0499 -20.0499 -19.4808 -19.4808 -19.1465 -19.1465 -3.2032 -3.2032 -2.6045 -2.6045 -2.2132 -2.2132 -1.5836 -1.5836 -1.2979 -1.2979 -1.1301 -1.1301 -1.0239 -1.0239 -1.0025 -1.0025 -0.3483 -0.3483 6.8136 6.8136 7.1385 7.1385 7.5194 7.5194 8.4627 8.4627 k = 0.3000 0.5000-0.0000 ( 2654 PWs) bands (ev): -46.0385 -46.0385 -25.3362 -25.3362 -24.9372 -24.9372 -24.6284 -24.6284 -20.0489 -20.0489 -19.4482 -19.4482 -19.1460 -19.1460 -3.2029 -3.2029 -2.6637 -2.6637 -2.2417 -2.2417 -1.5760 -1.5760 -1.2971 -1.2971 -1.1291 -1.1291 -1.0419 -1.0419 -1.0160 -1.0160 -0.3280 -0.3280 6.8468 6.8468 7.1399 7.1399 7.5450 7.5450 8.4799 8.4799 k = 0.3125 0.5000-0.0000 ( 2646 PWs) bands (ev): -46.0383 -46.0383 -25.3403 -25.3403 -24.9470 -24.9470 -24.6298 -24.6298 -20.0480 -20.0480 -19.4165 -19.4165 -19.1455 -19.1455 -3.2025 -3.2025 -2.7211 -2.7211 -2.2687 -2.2687 -1.5679 -1.5679 -1.2963 -1.2963 -1.1284 -1.1284 -1.0608 -1.0608 -1.0276 -1.0276 -0.3089 -0.3089 6.8793 6.8793 7.1412 7.1412 7.5700 7.5700 8.4957 8.4957 k = 0.3250 0.5000-0.0000 ( 2652 PWs) bands (ev): -46.0381 -46.0381 -25.3445 -25.3445 -24.9563 -24.9563 -24.6311 -24.6311 -20.0472 -20.0472 -19.3859 -19.3859 -19.1450 -19.1450 -3.2024 -3.2024 -2.7765 -2.7765 -2.2943 -2.2943 -1.5596 -1.5596 -1.2955 -1.2955 -1.1283 -1.1283 -1.0799 -1.0799 -1.0379 -1.0379 -0.2910 -0.2910 6.9106 6.9106 7.1425 7.1425 7.5943 7.5943 8.5101 8.5101 k = 0.3375 0.5000-0.0000 ( 2652 PWs) bands (ev): -46.0380 -46.0380 -25.3487 -25.3487 -24.9651 -24.9651 -24.6323 -24.6323 -20.0465 -20.0465 -19.3566 -19.3566 -19.1443 -19.1443 -3.2022 -3.2022 -2.8295 -2.8295 -2.3183 -2.3183 -1.5508 -1.5508 -1.2947 -1.2947 -1.1294 -1.1294 -1.0982 -1.0982 -1.0470 -1.0470 -0.2744 -0.2744 6.9408 6.9408 7.1438 7.1438 7.6178 7.6178 8.5234 8.5234 k = 0.3500 0.5000-0.0000 ( 2648 PWs) bands (ev): -46.0378 -46.0378 -25.3528 -25.3528 -24.9732 -24.9732 -24.6333 -24.6333 -20.0459 -20.0459 -19.3288 -19.3288 -19.1436 -19.1436 -3.2021 -3.2021 -2.8801 -2.8801 -2.3407 -2.3407 -1.5418 -1.5418 -1.2940 -1.2940 -1.1343 -1.1343 -1.1126 -1.1126 -1.0552 -1.0552 -0.2590 -0.2590 6.9695 6.9695 7.1450 7.1450 7.6402 7.6402 8.5354 8.5354 k = 0.3625 0.5000-0.0000 ( 2648 PWs) bands (ev): -46.0377 -46.0377 -25.3569 -25.3569 -24.9807 -24.9807 -24.6341 -24.6341 -20.0453 -20.0453 -19.3027 -19.3027 -19.1427 -19.1427 -3.2021 -3.2021 -2.9274 -2.9274 -2.3614 -2.3614 -1.5324 -1.5324 -1.2933 -1.2933 -1.1472 -1.1472 -1.1192 -1.1192 -1.0625 -1.0625 -0.2448 -0.2448 6.9967 6.9967 7.1462 7.1462 7.6614 7.6614 8.5464 8.5464 k = 0.3750 0.5000-0.0000 ( 2648 PWs) bands (ev): -46.0375 -46.0375 -25.3609 -25.3609 -24.9875 -24.9875 -24.6349 -24.6349 -20.0448 -20.0448 -19.2786 -19.2786 -19.1416 -19.1416 -3.2023 -3.2023 -2.9713 -2.9713 -2.3805 -2.3805 -1.5228 -1.5228 -1.2927 -1.2927 -1.1643 -1.1643 -1.1214 -1.1214 -1.0688 -1.0688 -0.2319 -0.2319 7.0221 7.0221 7.1473 7.1473 7.6813 7.6813 8.5562 8.5562 k = 0.3875 0.5000-0.0000 ( 2654 PWs) bands (ev): -46.0374 -46.0374 -25.3647 -25.3647 -24.9937 -24.9937 -24.6356 -24.6356 -20.0444 -20.0444 -19.2567 -19.2567 -19.1402 -19.1402 -3.2028 -3.2028 -3.0117 -3.0117 -2.3979 -2.3979 -1.5130 -1.5130 -1.2921 -1.2921 -1.1821 -1.1821 -1.1226 -1.1226 -1.0743 -1.0743 -0.2202 -0.2202 7.0456 7.0456 7.1483 7.1483 7.6997 7.6997 8.5650 8.5650 k = 0.4000 0.5000-0.0000 ( 2656 PWs) bands (ev): -46.0373 -46.0373 -25.3683 -25.3683 -24.9992 -24.9992 -24.6361 -24.6361 -20.0440 -20.0440 -19.2372 -19.2372 -19.1385 -19.1385 -3.2035 -3.2035 -3.0481 -3.0481 -2.4135 -2.4135 -1.5030 -1.5030 -1.2916 -1.2916 -1.1998 -1.1998 -1.1236 -1.1236 -1.0790 -1.0790 -0.2098 -0.2098 7.0669 7.0669 7.1493 7.1493 7.7166 7.7166 8.5727 8.5727 k = 0.4125 0.5000-0.0000 ( 2652 PWs) bands (ev): -46.0371 -46.0371 -25.3715 -25.3715 -25.0040 -25.0040 -24.6366 -24.6366 -20.0436 -20.0436 -19.2203 -19.2203 -19.1364 -19.1364 -3.2046 -3.2046 -3.0801 -3.0801 -2.4274 -2.4274 -1.4929 -1.4929 -1.2911 -1.2911 -1.2168 -1.2168 -1.1246 -1.1246 -1.0827 -1.0827 -0.2005 -0.2005 7.0860 7.0860 7.1503 7.1503 7.7317 7.7317 8.5795 8.5795 k = 0.4250 0.5000-0.0000 ( 2662 PWs) bands (ev): -46.0371 -46.0371 -25.3745 -25.3745 -25.0082 -25.0082 -24.6370 -24.6370 -20.0434 -20.0434 -19.2063 -19.2063 -19.1337 -19.1337 -3.2065 -3.2065 -3.1077 -3.1077 -2.4394 -2.4394 -1.4830 -1.4830 -1.2907 -1.2907 -1.2330 -1.2330 -1.1258 -1.1258 -1.0858 -1.0858 -0.1926 -0.1926 7.1028 7.1028 7.1513 7.1513 7.7451 7.7451 8.5853 8.5853 k = 0.4375 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0370 -46.0370 -25.3771 -25.3771 -25.0117 -25.0117 -24.6374 -24.6374 -20.0431 -20.0431 -19.1952 -19.1952 -19.1305 -19.1305 -3.2092 -3.2092 -3.1300 -3.1300 -2.4497 -2.4497 -1.4733 -1.4733 -1.2904 -1.2904 -1.2480 -1.2480 -1.1269 -1.1269 -1.0881 -1.0881 -0.1858 -0.1858 7.1169 7.1169 7.1523 7.1523 7.7565 7.7565 8.5902 8.5902 k = 0.4500 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0369 -46.0369 -25.3793 -25.3793 -25.0145 -25.0145 -24.6376 -24.6376 -20.0429 -20.0429 -19.1868 -19.1868 -19.1270 -19.1270 -3.2129 -3.2129 -3.1468 -3.1468 -2.4581 -2.4581 -1.4643 -1.4643 -1.2901 -1.2901 -1.2614 -1.2614 -1.1280 -1.1280 -1.0898 -1.0898 -0.1803 -0.1803 7.1282 7.1282 7.1535 7.1535 7.7660 7.7660 8.5942 8.5942 k = 0.4625 0.5000-0.0000 ( 2664 PWs) bands (ev): -46.0369 -46.0369 -25.3810 -25.3810 -25.0167 -25.0167 -24.6379 -24.6379 -20.0428 -20.0428 -19.1810 -19.1810 -19.1235 -19.1235 -3.2175 -3.2175 -3.1582 -3.1582 -2.4647 -2.4647 -1.4563 -1.4563 -1.2898 -1.2898 -1.2729 -1.2729 -1.1290 -1.1290 -1.0911 -1.0911 -0.1760 -0.1760 7.1365 7.1365 7.1551 7.1551 7.7734 7.7734 8.5973 8.5973 k = 0.4750 0.5000-0.0000 ( 2668 PWs) bands (ev): -46.0368 -46.0368 -25.3823 -25.3823 -25.0183 -25.0183 -24.6380 -24.6380 -20.0427 -20.0427 -19.1773 -19.1773 -19.1206 -19.1206 -3.2220 -3.2220 -3.1653 -3.1653 -2.4694 -2.4694 -1.4499 -1.4499 -1.2897 -1.2897 -1.2818 -1.2818 -1.1297 -1.1297 -1.0919 -1.0919 -0.1730 -0.1730 7.1417 7.1417 7.1570 7.1570 7.7788 7.7788 8.5995 8.5995 k = 0.4875 0.5000-0.0000 ( 2680 PWs) bands (ev): -46.0368 -46.0368 -25.3831 -25.3831 -25.0193 -25.0193 -24.6381 -24.6381 -20.0426 -20.0426 -19.1752 -19.1752 -19.1186 -19.1186 -3.2253 -3.2253 -3.1691 -3.1691 -2.4723 -2.4723 -1.4457 -1.4457 -1.2897 -1.2897 -1.2874 -1.2874 -1.1302 -1.1302 -1.0924 -1.0924 -0.1712 -0.1712 7.1442 7.1442 7.1587 7.1587 7.7820 7.7820 8.6008 8.6008 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -46.0368 -46.0368 -25.3833 -25.3833 -25.0196 -25.0196 -24.6381 -24.6381 -20.0426 -20.0426 -19.1745 -19.1745 -19.1180 -19.1180 -3.2265 -3.2265 -3.1702 -3.1702 -2.4732 -2.4732 -1.4442 -1.4442 -1.2900 -1.2900 -1.2890 -1.2890 -1.1304 -1.1304 -1.0926 -1.0926 -0.1706 -0.1706 7.1450 7.1450 7.1593 7.1593 7.7831 7.7831 8.6012 8.6012 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -46.0368 -46.0368 -25.3833 -25.3833 -25.0196 -25.0196 -24.6381 -24.6381 -20.0426 -20.0426 -19.1745 -19.1745 -19.1180 -19.1180 -3.2265 -3.2265 -3.1702 -3.1702 -2.4732 -2.4732 -1.4442 -1.4442 -1.2900 -1.2900 -1.2890 -1.2890 -1.1304 -1.1304 -1.0926 -1.0926 -0.1706 -0.1706 7.1450 7.1450 7.1593 7.1593 7.7831 7.7831 8.6012 8.6012 k = 0.4911 0.4911-0.0000 ( 2680 PWs) bands (ev): -46.0368 -46.0368 -25.3831 -25.3831 -25.0193 -25.0193 -24.6381 -24.6381 -20.0426 -20.0426 -19.1752 -19.1752 -19.1187 -19.1187 -3.2252 -3.2252 -3.1691 -3.1691 -2.4723 -2.4723 -1.4457 -1.4457 -1.2893 -1.2893 -1.2877 -1.2877 -1.1302 -1.1302 -1.0924 -1.0924 -0.1712 -0.1712 7.1442 7.1442 7.1586 7.1586 7.7820 7.7820 8.6008 8.6008 k = 0.4821 0.4821-0.0000 ( 2668 PWs) bands (ev): -46.0368 -46.0368 -25.3822 -25.3822 -25.0183 -25.0183 -24.6380 -24.6380 -20.0427 -20.0427 -19.1772 -19.1772 -19.1208 -19.1208 -3.2215 -3.2215 -3.1656 -3.1656 -2.4693 -2.4693 -1.4500 -1.4500 -1.2880 -1.2880 -1.2832 -1.2832 -1.1297 -1.1297 -1.0919 -1.0919 -0.1730 -0.1730 7.1421 7.1421 7.1564 7.1564 7.7787 7.7787 8.5994 8.5994 k = 0.4732 0.4732-0.0000 ( 2662 PWs) bands (ev): -46.0369 -46.0369 -25.3809 -25.3809 -25.0167 -25.0167 -24.6378 -24.6378 -20.0428 -20.0428 -19.1805 -19.1805 -19.1243 -19.1243 -3.2153 -3.2153 -3.1599 -3.1599 -2.4645 -2.4645 -1.4568 -1.4568 -1.2861 -1.2861 -1.2760 -1.2760 -1.1288 -1.1288 -1.0911 -1.0911 -0.1761 -0.1761 7.1384 7.1384 7.1528 7.1528 7.7732 7.7732 8.5972 8.5972 k = 0.4643 0.4643-0.0000 ( 2664 PWs) bands (ev): -46.0369 -46.0369 -25.3791 -25.3791 -25.0145 -25.0145 -24.6376 -24.6376 -20.0429 -20.0429 -19.1852 -19.1852 -19.1291 -19.1291 -3.2066 -3.2066 -3.1520 -3.1520 -2.4578 -2.4578 -1.4654 -1.4654 -1.2834 -1.2834 -1.2668 -1.2668 -1.1277 -1.1277 -1.0901 -1.0901 -0.1805 -0.1805 7.1334 7.1334 7.1478 7.1478 7.7655 7.7655 8.5941 8.5941 k = 0.4554 0.4554-0.0000 ( 2664 PWs) bands (ev): -46.0370 -46.0370 -25.3768 -25.3768 -25.0116 -25.0116 -24.6374 -24.6374 -20.0432 -20.0432 -19.1912 -19.1912 -19.1354 -19.1354 -3.1956 -3.1956 -3.1420 -3.1420 -2.4492 -2.4492 -1.4753 -1.4753 -1.2800 -1.2800 -1.2560 -1.2560 -1.1262 -1.1262 -1.0887 -1.0887 -0.1860 -0.1860 7.1269 7.1269 7.1413 7.1413 7.7557 7.7557 8.5901 8.5901 k = 0.4464 0.4464-0.0000 ( 2666 PWs) bands (ev): -46.0371 -46.0371 -25.3740 -25.3740 -25.0081 -25.0081 -24.6371 -24.6371 -20.0434 -20.0434 -19.1984 -19.1984 -19.1430 -19.1430 -3.1822 -3.1822 -3.1298 -3.1298 -2.4387 -2.4387 -1.4863 -1.4863 -1.2758 -1.2758 -1.2441 -1.2441 -1.1243 -1.1243 -1.0870 -1.0870 -0.1927 -0.1927 7.1190 7.1190 7.1335 7.1335 7.7437 7.7437 8.5852 8.5852 k = 0.4375 0.4375-0.0000 ( 2664 PWs) bands (ev): -46.0372 -46.0372 -25.3707 -25.3707 -25.0040 -25.0040 -24.6367 -24.6367 -20.0437 -20.0437 -19.2070 -19.2070 -19.1519 -19.1519 -3.1664 -3.1664 -3.1154 -3.1154 -2.4262 -2.4262 -1.4978 -1.4978 -1.2709 -1.2709 -1.2313 -1.2313 -1.1221 -1.1221 -1.0850 -1.0850 -0.2005 -0.2005 7.1097 7.1097 7.1244 7.1244 7.7296 7.7296 8.5795 8.5795 k = 0.4286 0.4286-0.0000 ( 2664 PWs) bands (ev): -46.0373 -46.0373 -25.3669 -25.3669 -24.9993 -24.9993 -24.6362 -24.6362 -20.0440 -20.0440 -19.2168 -19.2168 -19.1620 -19.1620 -3.1484 -3.1484 -3.0988 -3.0988 -2.4119 -2.4119 -1.5099 -1.5099 -1.2653 -1.2653 -1.2180 -1.2180 -1.1196 -1.1196 -1.0826 -1.0826 -0.2094 -0.2094 7.0990 7.0990 7.1140 7.1140 7.7135 7.7135 8.5728 8.5728 k = 0.4196 0.4196-0.0000 ( 2662 PWs) bands (ev): -46.0374 -46.0374 -25.3626 -25.3626 -24.9940 -24.9940 -24.6357 -24.6357 -20.0444 -20.0444 -19.2279 -19.2279 -19.1734 -19.1734 -3.1283 -3.1283 -3.0802 -3.0802 -2.3957 -2.3957 -1.5222 -1.5222 -1.2589 -1.2589 -1.2042 -1.2042 -1.1167 -1.1167 -1.0800 -1.0800 -0.2194 -0.2194 7.0869 7.0869 7.1023 7.1023 7.6952 7.6952 8.5654 8.5654 k = 0.4107 0.4107-0.0000 ( 2660 PWs) bands (ev): -46.0375 -46.0375 -25.3579 -25.3579 -24.9881 -24.9881 -24.6352 -24.6352 -20.0448 -20.0448 -19.2403 -19.2403 -19.1859 -19.1859 -3.1060 -3.1060 -3.0594 -3.0594 -2.3777 -2.3777 -1.5347 -1.5347 -1.2519 -1.2519 -1.1902 -1.1902 -1.1133 -1.1133 -1.0770 -1.0770 -0.2303 -0.2303 7.0736 7.0736 7.0894 7.0894 7.6750 7.6750 8.5570 8.5570 k = 0.4018 0.4018-0.0000 ( 2656 PWs) bands (ev): -46.0377 -46.0377 -25.3527 -25.3527 -24.9817 -24.9817 -24.6345 -24.6345 -20.0453 -20.0453 -19.2538 -19.2538 -19.1996 -19.1996 -3.0817 -3.0817 -3.0368 -3.0368 -2.3577 -2.3577 -1.5473 -1.5473 -1.2442 -1.2442 -1.1760 -1.1760 -1.1096 -1.1096 -1.0737 -1.0737 -0.2423 -0.2423 7.0590 7.0590 7.0753 7.0753 7.6528 7.6528 8.5478 8.5478 k = 0.3929 0.3929-0.0000 ( 2652 PWs) bands (ev): -46.0379 -46.0379 -25.3470 -25.3470 -24.9746 -24.9746 -24.6338 -24.6338 -20.0459 -20.0459 -19.2685 -19.2685 -19.2143 -19.2143 -3.0555 -3.0555 -3.0123 -3.0123 -2.3359 -2.3359 -1.5599 -1.5599 -1.2358 -1.2358 -1.1618 -1.1618 -1.1053 -1.1053 -1.0701 -1.0701 -0.2551 -0.2551 7.0431 7.0431 7.0601 7.0601 7.6287 7.6287 8.5378 8.5378 k = 0.3839 0.3839-0.0000 ( 2654 PWs) bands (ev): -46.0380 -46.0380 -25.3410 -25.3410 -24.9671 -24.9671 -24.6330 -24.6330 -20.0465 -20.0465 -19.2844 -19.2844 -19.2300 -19.2300 -3.0274 -3.0274 -2.9860 -2.9860 -2.3122 -2.3122 -1.5725 -1.5725 -1.2268 -1.2268 -1.1478 -1.1478 -1.1003 -1.1003 -1.0661 -1.0661 -0.2687 -0.2687 7.0261 7.0261 7.0438 7.0438 7.6028 7.6028 8.5270 8.5270 k = 0.3750 0.3750-0.0000 ( 2664 PWs) bands (ev): -46.0382 -46.0382 -25.3346 -25.3346 -24.9590 -24.9590 -24.6322 -24.6322 -20.0472 -20.0472 -19.3014 -19.3014 -19.2467 -19.2467 -2.9978 -2.9978 -2.9581 -2.9581 -2.2868 -2.2868 -1.5851 -1.5851 -1.2172 -1.2172 -1.1344 -1.1344 -1.0946 -1.0946 -1.0618 -1.0618 -0.2831 -0.2831 7.0080 7.0080 7.0265 7.0265 7.5750 7.5750 8.5153 8.5153 k = 0.3661 0.3661-0.0000 ( 2664 PWs) bands (ev): -46.0384 -46.0384 -25.3278 -25.3278 -24.9504 -24.9504 -24.6313 -24.6313 -20.0480 -20.0480 -19.3195 -19.3195 -19.2642 -19.2642 -2.9665 -2.9665 -2.9285 -2.9285 -2.2595 -2.2595 -1.5976 -1.5976 -1.2070 -1.2070 -1.1217 -1.1217 -1.0876 -1.0876 -1.0572 -1.0572 -0.2982 -0.2982 6.9888 6.9888 7.0082 7.0082 7.5456 7.5456 8.5029 8.5029 k = 0.3571 0.3571-0.0000 ( 2660 PWs) bands (ev): -46.0387 -46.0387 -25.3206 -25.3206 -24.9413 -24.9413 -24.6302 -24.6302 -20.0488 -20.0488 -19.3385 -19.3385 -19.2826 -19.2826 -2.9338 -2.9338 -2.8974 -2.8974 -2.2303 -2.2303 -1.6099 -1.6099 -1.1962 -1.1962 -1.1104 -1.1104 -1.0789 -1.0789 -1.0521 -1.0521 -0.3139 -0.3139 6.9687 6.9687 6.9889 6.9889 7.5145 7.5145 8.4897 8.4897 k = 0.3482 0.3482-0.0000 ( 2666 PWs) bands (ev): -46.0389 -46.0389 -25.3132 -25.3132 -24.9318 -24.9318 -24.6292 -24.6292 -20.0497 -20.0497 -19.3586 -19.3586 -19.3017 -19.3017 -2.8998 -2.8998 -2.8649 -2.8649 -2.1995 -2.1995 -1.6221 -1.6221 -1.1849 -1.1849 -1.1007 -1.1007 -1.0685 -1.0685 -1.0467 -1.0467 -0.3302 -0.3302 6.9477 6.9477 6.9688 6.9688 7.4819 7.4819 8.4757 8.4757 k = 0.3393 0.3393-0.0000 ( 2662 PWs) bands (ev): -46.0391 -46.0391 -25.3053 -25.3053 -24.9217 -24.9217 -24.6280 -24.6280 -20.0506 -20.0506 -19.3795 -19.3795 -19.3215 -19.3215 -2.8646 -2.8646 -2.8311 -2.8311 -2.1668 -2.1668 -1.6341 -1.6341 -1.1730 -1.1730 -1.0923 -1.0923 -1.0563 -1.0563 -1.0409 -1.0409 -0.3469 -0.3469 6.9258 6.9258 6.9478 6.9478 7.4478 7.4478 8.4611 8.4611 k = 0.3304 0.3304-0.0000 ( 2658 PWs) bands (ev): -46.0394 -46.0394 -25.2972 -25.2972 -24.9113 -24.9113 -24.6267 -24.6267 -20.0516 -20.0516 -19.4013 -19.4013 -19.3419 -19.3419 -2.8284 -2.8284 -2.7960 -2.7960 -2.1324 -2.1324 -1.6459 -1.6459 -1.1607 -1.1607 -1.0848 -1.0848 -1.0433 -1.0433 -1.0346 -1.0346 -0.3640 -0.3640 6.9032 6.9032 6.9261 6.9261 7.4123 7.4123 8.4457 8.4457 k = 0.3214 0.3214-0.0000 ( 2666 PWs) bands (ev): -46.0396 -46.0396 -25.2888 -25.2888 -24.9005 -24.9005 -24.6254 -24.6254 -20.0527 -20.0527 -19.4239 -19.4239 -19.3629 -19.3629 -2.7915 -2.7915 -2.7599 -2.7599 -2.0963 -2.0963 -1.6575 -1.6575 -1.1479 -1.1479 -1.0777 -1.0777 -1.0307 -1.0307 -1.0267 -1.0267 -0.3814 -0.3814 6.8800 6.8800 6.9036 6.9036 7.3756 7.3756 8.4296 8.4296 k = 0.3125 0.3125-0.0000 ( 2662 PWs) bands (ev): -46.0399 -46.0399 -25.2802 -25.2802 -24.8893 -24.8893 -24.6239 -24.6239 -20.0539 -20.0539 -19.4471 -19.4471 -19.3844 -19.3844 -2.7538 -2.7538 -2.7228 -2.7228 -2.0585 -2.0585 -1.6689 -1.6689 -1.1347 -1.1347 -1.0708 -1.0708 -1.0223 -1.0223 -1.0140 -1.0140 -0.3990 -0.3990 6.8561 6.8561 6.8805 6.8805 7.3376 7.3376 8.4130 8.4130 k = 0.3036 0.3036-0.0000 ( 2656 PWs) bands (ev): -46.0401 -46.0401 -25.2714 -25.2714 -24.8777 -24.8777 -24.6224 -24.6224 -20.0552 -20.0552 -19.4709 -19.4709 -19.4064 -19.4064 -2.7154 -2.7154 -2.6848 -2.6848 -2.0190 -2.0190 -1.6801 -1.6801 -1.1212 -1.1212 -1.0638 -1.0638 -1.0148 -1.0148 -0.9997 -0.9997 -0.4168 -0.4168 6.8318 6.8318 6.8568 6.8568 7.2987 7.2987 8.3957 8.3957 k = 0.2946 0.2946-0.0000 ( 2656 PWs) bands (ev): -46.0404 -46.0404 -25.2624 -25.2624 -24.8658 -24.8658 -24.6207 -24.6207 -20.0566 -20.0566 -19.4952 -19.4952 -19.4287 -19.4287 -2.6768 -2.6768 -2.6463 -2.6463 -1.9780 -1.9780 -1.6911 -1.6911 -1.1073 -1.1073 -1.0567 -1.0567 -1.0071 -1.0071 -0.9853 -0.9853 -0.4346 -0.4346 6.8070 6.8070 6.8326 6.8326 7.2587 7.2587 8.3779 8.3779 k = 0.2857 0.2857-0.0000 ( 2652 PWs) bands (ev): -46.0407 -46.0407 -25.2532 -25.2532 -24.8537 -24.8537 -24.6190 -24.6190 -20.0582 -20.0582 -19.5199 -19.5199 -19.4513 -19.4513 -2.6380 -2.6380 -2.6071 -2.6071 -1.9354 -1.9354 -1.7018 -1.7018 -1.0931 -1.0931 -1.0494 -1.0494 -0.9990 -0.9990 -0.9708 -0.9708 -0.4524 -0.4524 6.7818 6.7818 6.8080 6.8080 7.2180 7.2180 8.3596 8.3596 k = 0.2768 0.2768-0.0000 ( 2654 PWs) bands (ev): -46.0409 -46.0409 -25.2440 -25.2440 -24.8413 -24.8413 -24.6172 -24.6172 -20.0599 -20.0599 -19.5450 -19.5450 -19.4743 -19.4743 -2.5991 -2.5991 -2.5676 -2.5676 -1.8916 -1.8916 -1.7122 -1.7122 -1.0786 -1.0786 -1.0418 -1.0418 -0.9906 -0.9906 -0.9565 -0.9565 -0.4701 -0.4701 6.7564 6.7564 6.7830 6.7830 7.1765 7.1765 8.3408 8.3408 k = 0.2679 0.2679-0.0000 ( 2654 PWs) bands (ev): -46.0412 -46.0412 -25.2346 -25.2346 -24.8286 -24.8286 -24.6152 -24.6152 -20.0618 -20.0618 -19.5702 -19.5702 -19.4974 -19.4974 -2.5603 -2.5603 -2.5279 -2.5279 -1.8463 -1.8463 -1.7223 -1.7223 -1.0640 -1.0640 -1.0339 -1.0339 -0.9819 -0.9819 -0.9422 -0.9422 -0.4876 -0.4876 6.7308 6.7308 6.7577 6.7577 7.1344 7.1344 8.3216 8.3216 k = 0.2589 0.2589-0.0000 ( 2660 PWs) bands (ev): -46.0415 -46.0415 -25.2252 -25.2252 -24.8159 -24.8159 -24.6132 -24.6132 -20.0639 -20.0639 -19.5956 -19.5956 -19.5207 -19.5207 -2.5217 -2.5217 -2.4884 -2.4884 -1.8000 -1.8000 -1.7319 -1.7319 -1.0492 -1.0492 -1.0257 -1.0257 -0.9728 -0.9728 -0.9281 -0.9281 -0.5049 -0.5049 6.7052 6.7052 6.7321 6.7321 7.0918 7.0918 8.3021 8.3021 k = 0.2500 0.2500-0.0000 ( 2660 PWs) bands (ev): -46.0418 -46.0418 -25.2158 -25.2158 -24.8029 -24.8029 -24.6111 -24.6111 -20.0661 -20.0661 -19.6209 -19.6209 -19.5440 -19.5440 -2.4834 -2.4834 -2.4489 -2.4489 -1.7555 -1.7555 -1.7382 -1.7382 -1.0343 -1.0343 -1.0170 -1.0170 -0.9633 -0.9633 -0.9141 -0.9141 -0.5218 -0.5218 6.6794 6.6794 6.7064 6.7064 7.0489 7.0489 8.2822 8.2822 k = 0.2411 0.2411-0.0000 ( 2660 PWs) bands (ev): -46.0420 -46.0420 -25.2063 -25.2063 -24.7898 -24.7898 -24.6089 -24.6089 -20.0686 -20.0686 -19.6461 -19.6461 -19.5673 -19.5673 -2.4457 -2.4457 -2.4098 -2.4098 -1.7529 -1.7529 -1.7015 -1.7015 -1.0193 -1.0193 -1.0079 -1.0079 -0.9536 -0.9536 -0.9003 -0.9003 -0.5383 -0.5383 6.6538 6.6538 6.6807 6.6807 7.0058 7.0058 8.2621 8.2621 k = 0.2321 0.2321-0.0000 ( 2660 PWs) bands (ev): -46.0423 -46.0423 -25.1969 -25.1969 -24.7767 -24.7767 -24.6066 -24.6066 -20.0714 -20.0714 -19.6711 -19.6711 -19.5906 -19.5906 -2.4086 -2.4086 -2.3711 -2.3711 -1.7614 -1.7614 -1.6524 -1.6524 -1.0045 -1.0045 -0.9982 -0.9982 -0.9435 -0.9435 -0.8868 -0.8868 -0.5544 -0.5544 6.6283 6.6283 6.6549 6.6549 6.9626 6.9626 8.2419 8.2419 k = 0.2232 0.2232-0.0000 ( 2664 PWs) bands (ev): -46.0426 -46.0426 -25.1876 -25.1876 -24.7636 -24.7636 -24.6042 -24.6042 -20.0744 -20.0744 -19.6957 -19.6957 -19.6137 -19.6137 -2.3722 -2.3722 -2.3332 -2.3332 -1.7701 -1.7701 -1.6021 -1.6021 -0.9907 -0.9907 -0.9870 -0.9870 -0.9331 -0.9331 -0.8735 -0.8735 -0.5700 -0.5700 6.6030 6.6030 6.6293 6.6293 6.9195 6.9195 8.2215 8.2215 k = 0.2143 0.2143-0.0000 ( 2670 PWs) bands (ev): -46.0429 -46.0429 -25.1784 -25.1784 -24.7504 -24.7504 -24.6017 -24.6017 -20.0779 -20.0779 -19.7197 -19.7197 -19.6367 -19.6367 -2.3366 -2.3366 -2.2963 -2.2963 -1.7785 -1.7785 -1.5512 -1.5512 -0.9791 -0.9791 -0.9732 -0.9732 -0.9225 -0.9225 -0.8606 -0.8606 -0.5849 -0.5849 6.5779 6.5779 6.6038 6.6038 6.8765 6.8765 8.2010 8.2010 k = 0.2054 0.2054-0.0000 ( 2674 PWs) bands (ev): -46.0431 -46.0431 -25.1694 -25.1694 -24.7374 -24.7374 -24.5992 -24.5992 -20.0817 -20.0817 -19.7431 -19.7431 -19.6594 -19.6594 -2.3019 -2.3019 -2.2603 -2.2603 -1.7867 -1.7867 -1.5000 -1.5000 -0.9679 -0.9679 -0.9586 -0.9586 -0.9116 -0.9116 -0.8479 -0.8479 -0.5993 -0.5993 6.5533 6.5533 6.5786 6.5786 6.8338 6.8338 8.1806 8.1806 k = 0.1964 0.1964-0.0000 ( 2674 PWs) bands (ev): -46.0434 -46.0434 -25.1605 -25.1605 -24.7244 -24.7244 -24.5965 -24.5965 -20.0859 -20.0859 -19.7657 -19.7657 -19.6818 -19.6818 -2.2682 -2.2682 -2.2255 -2.2255 -1.7945 -1.7945 -1.4485 -1.4485 -0.9564 -0.9564 -0.9440 -0.9440 -0.9005 -0.9005 -0.8355 -0.8355 -0.6130 -0.6130 6.5290 6.5290 6.5537 6.5537 6.7916 6.7916 8.1603 8.1603 k = 0.1875 0.1875-0.0000 ( 2674 PWs) bands (ev): -46.0437 -46.0437 -25.1518 -25.1518 -24.7115 -24.7115 -24.5938 -24.5938 -20.0906 -20.0906 -19.7874 -19.7874 -19.7037 -19.7037 -2.2356 -2.2356 -2.1921 -2.1921 -1.8021 -1.8021 -1.3970 -1.3970 -0.9443 -0.9443 -0.9295 -0.9295 -0.8892 -0.8892 -0.8235 -0.8235 -0.6260 -0.6260 6.5053 6.5053 6.5292 6.5292 6.7499 6.7499 8.1401 8.1401 k = 0.1786 0.1786-0.0000 ( 2670 PWs) bands (ev): -46.0439 -46.0439 -25.1433 -25.1433 -24.6989 -24.6989 -24.5910 -24.5910 -20.0959 -20.0959 -19.8080 -19.8080 -19.7252 -19.7252 -2.2042 -2.2042 -2.1602 -2.1602 -1.8093 -1.8093 -1.3459 -1.3459 -0.9318 -0.9318 -0.9153 -0.9153 -0.8777 -0.8777 -0.8118 -0.8118 -0.6382 -0.6382 6.4822 6.4822 6.5052 6.5052 6.7089 6.7089 8.1201 8.1201 k = 0.1696 0.1696-0.0000 ( 2670 PWs) bands (ev): -46.0442 -46.0442 -25.1351 -25.1351 -24.6864 -24.6864 -24.5882 -24.5882 -20.1018 -20.1018 -19.8274 -19.8274 -19.7462 -19.7462 -2.1739 -2.1739 -2.1300 -2.1300 -1.8162 -1.8162 -1.2951 -1.2951 -0.9189 -0.9189 -0.9014 -0.9014 -0.8661 -0.8661 -0.8005 -0.8005 -0.6497 -0.6497 6.4597 6.4597 6.4819 6.4819 6.6688 6.6688 8.1004 8.1004 k = 0.1607 0.1607-0.0000 ( 2662 PWs) bands (ev): -46.0444 -46.0444 -25.1272 -25.1272 -24.6743 -24.6743 -24.5854 -24.5854 -20.1083 -20.1083 -19.8455 -19.8455 -19.7665 -19.7665 -2.1449 -2.1449 -2.1014 -2.1014 -1.8227 -1.8227 -1.2451 -1.2451 -0.9055 -0.9055 -0.8879 -0.8879 -0.8544 -0.8544 -0.7896 -0.7896 -0.6604 -0.6604 6.4379 6.4379 6.4591 6.4591 6.6297 6.6297 8.0810 8.0810 k = 0.1518 0.1518-0.0000 ( 2658 PWs) bands (ev): -46.0446 -46.0446 -25.1196 -25.1196 -24.6624 -24.6624 -24.5825 -24.5825 -20.1153 -20.1153 -19.8621 -19.8621 -19.7862 -19.7862 -2.1173 -2.1173 -2.0747 -2.0747 -1.8289 -1.8289 -1.1961 -1.1961 -0.8918 -0.8918 -0.8747 -0.8747 -0.8426 -0.8426 -0.7790 -0.7790 -0.6704 -0.6704 6.4169 6.4169 6.4371 6.4371 6.5917 6.5917 8.0620 8.0620 k = 0.1429 0.1429-0.0000 ( 2658 PWs) bands (ev): -46.0449 -46.0449 -25.1123 -25.1123 -24.6510 -24.6510 -24.5797 -24.5797 -20.1231 -20.1231 -19.8774 -19.8774 -19.8052 -19.8052 -2.0910 -2.0910 -2.0498 -2.0498 -1.8348 -1.8348 -1.1483 -1.1483 -0.8779 -0.8779 -0.8620 -0.8620 -0.8308 -0.8308 -0.7690 -0.7690 -0.6795 -0.6795 6.3967 6.3967 6.4160 6.4160 6.5549 6.5549 8.0434 8.0434 k = 0.1339 0.1339-0.0000 ( 2654 PWs) bands (ev): -46.0451 -46.0451 -25.1054 -25.1054 -24.6400 -24.6400 -24.5769 -24.5769 -20.1313 -20.1313 -19.8911 -19.8911 -19.8234 -19.8234 -2.0662 -2.0662 -2.0269 -2.0269 -1.8404 -1.8404 -1.1020 -1.1020 -0.8640 -0.8640 -0.8498 -0.8498 -0.8190 -0.8190 -0.7594 -0.7594 -0.6879 -0.6879 6.3774 6.3774 6.3957 6.3957 6.5196 6.5196 8.0252 8.0252 k = 0.1250 0.1250-0.0000 ( 2658 PWs) bands (ev): -46.0453 -46.0453 -25.0988 -25.0988 -24.6294 -24.6294 -24.5741 -24.5741 -20.1401 -20.1401 -19.9033 -19.9033 -19.8407 -19.8407 -2.0429 -2.0429 -2.0058 -2.0058 -1.8456 -1.8456 -1.0573 -1.0573 -0.8503 -0.8503 -0.8380 -0.8380 -0.8072 -0.8072 -0.7503 -0.7503 -0.6954 -0.6954 6.3590 6.3590 6.3763 6.3763 6.4857 6.4857 8.0074 8.0074 k = 0.1161 0.1161-0.0000 ( 2658 PWs) bands (ev): -46.0455 -46.0455 -25.0927 -25.0927 -24.6194 -24.6194 -24.5714 -24.5714 -20.1492 -20.1492 -19.9141 -19.9141 -19.8571 -19.8571 -2.0211 -2.0211 -1.9867 -1.9867 -1.8504 -1.8504 -1.0147 -1.0147 -0.8370 -0.8370 -0.8268 -0.8268 -0.7953 -0.7953 -0.7418 -0.7418 -0.7020 -0.7020 6.3416 6.3416 6.3580 6.3580 6.4535 6.4535 7.9899 7.9899 k = 0.1071 0.1071-0.0000 ( 2658 PWs) bands (ev): -46.0457 -46.0457 -25.0869 -25.0869 -24.6098 -24.6098 -24.5688 -24.5688 -20.1585 -20.1585 -19.9235 -19.9235 -19.8726 -19.8726 -2.0008 -2.0008 -1.9694 -1.9694 -1.8549 -1.8549 -0.9744 -0.9744 -0.8243 -0.8243 -0.8160 -0.8160 -0.7835 -0.7835 -0.7340 -0.7340 -0.7075 -0.7075 6.3252 6.3252 6.3407 6.3407 6.4231 6.4231 7.9724 7.9724 k = 0.0982 0.0982-0.0000 ( 2646 PWs) bands (ev): -46.0458 -46.0458 -25.0816 -25.0816 -24.6009 -24.6009 -24.5662 -24.5662 -20.1677 -20.1677 -19.9317 -19.9317 -19.8870 -19.8870 -1.9821 -1.9821 -1.9539 -1.9539 -1.8590 -1.8590 -0.9366 -0.9366 -0.8126 -0.8126 -0.8057 -0.8057 -0.7717 -0.7717 -0.7277 -0.7277 -0.7112 -0.7112 6.3099 6.3099 6.3246 6.3246 6.3946 6.3946 7.9543 7.9543 k = 0.0893 0.0893-0.0000 ( 2648 PWs) bands (ev): -46.0460 -46.0460 -25.0767 -25.0767 -24.5926 -24.5926 -24.5638 -24.5638 -20.1769 -20.1769 -19.9387 -19.9387 -19.9004 -19.9004 -1.9651 -1.9651 -1.9401 -1.9401 -1.8628 -1.8628 -0.9017 -0.9017 -0.8020 -0.8020 -0.7960 -0.7960 -0.7599 -0.7599 -0.7248 -0.7248 -0.7110 -0.7110 6.2958 6.2958 6.3096 6.3096 6.3683 6.3683 7.9346 7.9346 k = 0.0804 0.0804-0.0000 ( 2654 PWs) bands (ev): -46.0461 -46.0461 -25.0722 -25.0722 -24.5850 -24.5850 -24.5616 -24.5616 -20.1858 -20.1858 -19.9447 -19.9447 -19.9126 -19.9126 -1.9497 -1.9497 -1.9279 -1.9279 -1.8661 -1.8661 -0.8700 -0.8700 -0.7926 -0.7926 -0.7871 -0.7871 -0.7486 -0.7486 -0.7255 -0.7255 -0.7066 -0.7066 6.2828 6.2828 6.2957 6.2957 6.3441 6.3441 7.9121 7.9121 k = 0.0714 0.0714-0.0000 ( 2651 PWs) bands (ev): -46.0463 -46.0463 -25.0682 -25.0682 -24.5781 -24.5781 -24.5595 -24.5595 -20.1942 -20.1942 -19.9498 -19.9498 -19.9236 -19.9236 -1.9360 -1.9360 -1.9172 -1.9172 -1.8691 -1.8691 -0.8418 -0.8418 -0.7842 -0.7842 -0.7790 -0.7790 -0.7388 -0.7388 -0.7257 -0.7257 -0.7009 -0.7009 6.2711 6.2711 6.2830 6.2830 6.3223 6.3223 7.8864 7.8864 k = 0.0625 0.0625-0.0000 ( 2651 PWs) bands (ev): -46.0464 -46.0464 -25.0647 -25.0647 -24.5719 -24.5719 -24.5576 -24.5576 -20.2019 -20.2019 -19.9540 -19.9540 -19.9335 -19.9335 -1.9241 -1.9241 -1.9079 -1.9079 -1.8716 -1.8716 -0.8175 -0.8175 -0.7767 -0.7767 -0.7720 -0.7720 -0.7344 -0.7344 -0.7203 -0.7203 -0.6952 -0.6952 6.2606 6.2606 6.2715 6.2715 6.3032 6.3032 7.8595 7.8595 k = 0.0536 0.0536-0.0000 ( 2653 PWs) bands (ev): -46.0465 -46.0465 -25.0616 -25.0616 -24.5665 -24.5665 -24.5560 -24.5560 -20.2089 -20.2089 -19.9575 -19.9575 -19.9421 -19.9421 -1.9140 -1.9140 -1.9000 -1.9000 -1.8737 -1.8737 -0.7976 -0.7976 -0.7702 -0.7702 -0.7661 -0.7661 -0.7340 -0.7340 -0.7107 -0.7107 -0.6897 -0.6897 6.2514 6.2514 6.2610 6.2610 6.2868 6.2868 7.8338 7.8338 k = 0.0446 0.0446-0.0000 ( 2647 PWs) bands (ev): -46.0465 -46.0465 -25.0590 -25.0590 -24.5618 -24.5618 -24.5545 -24.5545 -20.2150 -20.2150 -19.9603 -19.9603 -19.9495 -19.9495 -1.9058 -1.9058 -1.8932 -1.8932 -1.8753 -1.8753 -0.7824 -0.7824 -0.7652 -0.7652 -0.7602 -0.7602 -0.7338 -0.7338 -0.7006 -0.7006 -0.6847 -0.6847 6.2436 6.2436 6.2514 6.2514 6.2734 6.2734 7.8107 7.8107 k = 0.0357 0.0357-0.0000 ( 2649 PWs) bands (ev): -46.0466 -46.0466 -25.0568 -25.0568 -24.5580 -24.5580 -24.5533 -24.5533 -20.2201 -20.2201 -19.9626 -19.9626 -19.9556 -19.9556 -1.8995 -1.8995 -1.8875 -1.8875 -1.8763 -1.8763 -0.7720 -0.7720 -0.7620 -0.7620 -0.7538 -0.7538 -0.7331 -0.7331 -0.6912 -0.6912 -0.6804 -0.6804 6.2371 6.2371 6.2429 6.2429 6.2630 6.2630 7.7912 7.7912 k = 0.0268 0.0268-0.0000 ( 2647 PWs) bands (ev): -46.0467 -46.0467 -25.0551 -25.0551 -24.5550 -24.5550 -24.5523 -24.5523 -20.2241 -20.2241 -19.9642 -19.9642 -19.9603 -19.9603 -1.8952 -1.8952 -1.8829 -1.8829 -1.8769 -1.8769 -0.7656 -0.7656 -0.7603 -0.7603 -0.7477 -0.7477 -0.7319 -0.7319 -0.6832 -0.6832 -0.6768 -0.6768 6.2320 6.2320 6.2356 6.2356 6.2554 6.2554 7.7757 7.7757 k = 0.0179 0.0179-0.0000 ( 2631 PWs) bands (ev): -46.0467 -46.0467 -25.0539 -25.0539 -24.5528 -24.5528 -24.5516 -24.5516 -20.2271 -20.2271 -19.9654 -19.9654 -19.9636 -19.9636 -1.8924 -1.8924 -1.8795 -1.8795 -1.8768 -1.8768 -0.7617 -0.7617 -0.7594 -0.7594 -0.7429 -0.7429 -0.7306 -0.7306 -0.6771 -0.6771 -0.6741 -0.6741 6.2284 6.2284 6.2301 6.2301 6.2503 6.2503 7.7645 7.7645 k = 0.0089 0.0089-0.0000 ( 2611 PWs) bands (ev): -46.0467 -46.0467 -25.0531 -25.0531 -24.5514 -24.5514 -24.5511 -24.5511 -20.2288 -20.2288 -19.9660 -19.9660 -19.9656 -19.9656 -1.8910 -1.8910 -1.8773 -1.8773 -1.8766 -1.8766 -0.7596 -0.7596 -0.7590 -0.7590 -0.7401 -0.7401 -0.7296 -0.7296 -0.6732 -0.6732 -0.6725 -0.6725 6.2262 6.2262 6.2267 6.2267 6.2474 6.2474 7.7577 7.7577 k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -46.0467 -46.0467 -25.0528 -25.0528 -24.5510 -24.5510 -24.5510 -24.5510 -20.2294 -20.2294 -19.9662 -19.9662 -19.9662 -19.9662 -1.8905 -1.8905 -1.8765 -1.8765 -1.8765 -1.8765 -0.7589 -0.7589 -0.7589 -0.7589 -0.7392 -0.7392 -0.7292 -0.7292 -0.6719 -0.6719 -0.6719 -0.6719 6.2255 6.2255 6.2255 6.2255 6.2464 6.2464 7.7555 7.7555 k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -46.0467 -46.0467 -25.0528 -25.0528 -24.5510 -24.5510 -24.5510 -24.5510 -20.2294 -20.2294 -19.9662 -19.9662 -19.9662 -19.9662 -1.8905 -1.8905 -1.8765 -1.8765 -1.8765 -1.8765 -0.7589 -0.7589 -0.7589 -0.7589 -0.7392 -0.7392 -0.7292 -0.7292 -0.6719 -0.6719 -0.6719 -0.6719 6.2255 6.2255 6.2255 6.2255 6.2464 6.2464 7.7555 7.7555 k = 0.0072 0.0072 0.0072 ( 2607 PWs) bands (ev): -46.0467 -46.0467 -25.0531 -25.0531 -24.5513 -24.5513 -24.5513 -24.5513 -20.2288 -20.2288 -19.9658 -19.9658 -19.9658 -19.9658 -1.8909 -1.8909 -1.8770 -1.8770 -1.8768 -1.8768 -0.7596 -0.7596 -0.7590 -0.7590 -0.7401 -0.7401 -0.7296 -0.7296 -0.6731 -0.6731 -0.6726 -0.6726 6.2264 6.2264 6.2265 6.2265 6.2474 6.2474 7.7577 7.7577 k = 0.0145 0.0145 0.0145 ( 2631 PWs) bands (ev): -46.0467 -46.0467 -25.0539 -25.0539 -24.5522 -24.5522 -24.5521 -24.5521 -20.2271 -20.2271 -19.9646 -19.9646 -19.9644 -19.9644 -1.8922 -1.8922 -1.8786 -1.8786 -1.8779 -1.8779 -0.7617 -0.7617 -0.7594 -0.7594 -0.7429 -0.7429 -0.7306 -0.7306 -0.6765 -0.6765 -0.6746 -0.6746 6.2291 6.2291 6.2294 6.2294 6.2502 6.2502 7.7644 7.7644 k = 0.0217 0.0217 0.0217 ( 2643 PWs) bands (ev): -46.0467 -46.0467 -25.0551 -25.0551 -24.5537 -24.5537 -24.5536 -24.5536 -20.2241 -20.2241 -19.9625 -19.9625 -19.9621 -19.9621 -1.8943 -1.8943 -1.8810 -1.8810 -1.8795 -1.8795 -0.7654 -0.7654 -0.7606 -0.7606 -0.7475 -0.7475 -0.7317 -0.7317 -0.6821 -0.6821 -0.6779 -0.6779 6.2337 6.2337 6.2342 6.2342 6.2549 6.2549 7.7756 7.7756 k = 0.0290 0.0290 0.0290 ( 2649 PWs) bands (ev): -46.0466 -46.0466 -25.0567 -25.0567 -24.5557 -24.5557 -24.5555 -24.5555 -20.2200 -20.2200 -19.9595 -19.9595 -19.9589 -19.9589 -1.8973 -1.8973 -1.8842 -1.8842 -1.8817 -1.8817 -0.7706 -0.7706 -0.7642 -0.7642 -0.7528 -0.7528 -0.7327 -0.7327 -0.6895 -0.6895 -0.6821 -0.6821 6.2401 6.2401 6.2409 6.2409 6.2615 6.2615 7.7912 7.7912 k = 0.0362 0.0362 0.0362 ( 2646 PWs) bands (ev): -46.0466 -46.0466 -25.0588 -25.0588 -24.5582 -24.5582 -24.5580 -24.5580 -20.2148 -20.2148 -19.9556 -19.9556 -19.9547 -19.9547 -1.9014 -1.9014 -1.8881 -1.8881 -1.8845 -1.8845 -0.7777 -0.7777 -0.7720 -0.7720 -0.7579 -0.7579 -0.7331 -0.7331 -0.6983 -0.6983 -0.6871 -0.6871 6.2482 6.2482 6.2495 6.2495 6.2699 6.2699 7.8112 7.8112 k = 0.0435 0.0435 0.0435 ( 2638 PWs) bands (ev): -46.0465 -46.0465 -25.0614 -25.0614 -24.5613 -24.5613 -24.5610 -24.5610 -20.2084 -20.2084 -19.9509 -19.9509 -19.9496 -19.9496 -1.9066 -1.9066 -1.8925 -1.8925 -1.8880 -1.8880 -0.7867 -0.7867 -0.7837 -0.7837 -0.7640 -0.7640 -0.7326 -0.7326 -0.7074 -0.7074 -0.6926 -0.6926 6.2580 6.2580 6.2599 6.2599 6.2802 6.2802 7.8355 7.8355 k = 0.0507 0.0507 0.0507 ( 2650 PWs) bands (ev): -46.0464 -46.0464 -25.0644 -25.0644 -24.5650 -24.5650 -24.5645 -24.5645 -20.2009 -20.2009 -19.9454 -19.9454 -19.9436 -19.9436 -1.9132 -1.9132 -1.8975 -1.8975 -1.8923 -1.8923 -0.7985 -0.7985 -0.7980 -0.7980 -0.7733 -0.7733 -0.7316 -0.7316 -0.7157 -0.7157 -0.6983 -0.6983 6.2696 6.2696 6.2722 6.2722 6.2922 6.2922 7.8642 7.8642 k = 0.0580 0.0580 0.0580 ( 2656 PWs) bands (ev): -46.0463 -46.0463 -25.0679 -25.0679 -24.5692 -24.5692 -24.5686 -24.5686 -20.1923 -20.1923 -19.9391 -19.9391 -19.9368 -19.9368 -1.9211 -1.9211 -1.9030 -1.9030 -1.8974 -1.8974 -0.8158 -0.8158 -0.8116 -0.8116 -0.7864 -0.7864 -0.7312 -0.7312 -0.7208 -0.7208 -0.7038 -0.7038 6.2828 6.2828 6.2862 6.2862 6.3060 6.3060 7.8971 7.8971 k = 0.0652 0.0652 0.0652 ( 2656 PWs) bands (ev): -46.0461 -46.0461 -25.0718 -25.0718 -24.5739 -24.5739 -24.5731 -24.5731 -20.1825 -20.1825 -19.9319 -19.9319 -19.9290 -19.9290 -1.9302 -1.9302 -1.9092 -1.9092 -1.9033 -1.9033 -0.8354 -0.8354 -0.8276 -0.8276 -0.8036 -0.8036 -0.7339 -0.7339 -0.7204 -0.7204 -0.7090 -0.7090 6.2976 6.2976 6.3020 6.3020 6.3215 6.3215 7.9341 7.9341 k = 0.0725 0.0725 0.0725 ( 2656 PWs) bands (ev): -46.0460 -46.0460 -25.0761 -25.0761 -24.5790 -24.5790 -24.5782 -24.5782 -20.1718 -20.1718 -19.9240 -19.9240 -19.9205 -19.9205 -1.9406 -1.9406 -1.9161 -1.9161 -1.9101 -1.9101 -0.8574 -0.8574 -0.8460 -0.8460 -0.8242 -0.8242 -0.7379 -0.7379 -0.7168 -0.7168 -0.7138 -0.7138 6.3139 6.3139 6.3194 6.3194 6.3387 6.3387 7.9752 7.9752 k = 0.0797 0.0797 0.0797 ( 2653 PWs) bands (ev): -46.0458 -46.0458 -25.0807 -25.0807 -24.5847 -24.5847 -24.5837 -24.5837 -20.1600 -20.1600 -19.9153 -19.9153 -19.9111 -19.9111 -1.9521 -1.9521 -1.9239 -1.9239 -1.9178 -1.9178 -0.8815 -0.8815 -0.8666 -0.8666 -0.8476 -0.8476 -0.7415 -0.7415 -0.7180 -0.7180 -0.7118 -0.7118 6.3317 6.3317 6.3384 6.3384 6.3575 6.3575 8.0202 8.0202 k = 0.0870 0.0870 0.0870 ( 2647 PWs) bands (ev): -46.0457 -46.0457 -25.0858 -25.0858 -24.5908 -24.5908 -24.5896 -24.5896 -20.1472 -20.1472 -19.9058 -19.9058 -19.9008 -19.9008 -1.9647 -1.9647 -1.9325 -1.9325 -1.9266 -1.9266 -0.9079 -0.9079 -0.8894 -0.8894 -0.8732 -0.8732 -0.7446 -0.7446 -0.7216 -0.7216 -0.7060 -0.7060 6.3510 6.3510 6.3590 6.3590 6.3778 6.3778 8.0692 8.0692 k = 0.0942 0.0942 0.0942 ( 2647 PWs) bands (ev): -46.0455 -46.0455 -25.0913 -25.0913 -24.5973 -24.5973 -24.5960 -24.5960 -20.1334 -20.1334 -19.8957 -19.8957 -19.8899 -19.8899 -1.9784 -1.9784 -1.9422 -1.9422 -1.9364 -1.9364 -0.9364 -0.9364 -0.9143 -0.9143 -0.9008 -0.9008 -0.7471 -0.7471 -0.7246 -0.7246 -0.6995 -0.6995 6.3716 6.3716 6.3810 6.3810 6.3997 6.3997 8.1219 8.1219 k = 0.1014 0.1014 0.1014 ( 2647 PWs) bands (ev): -46.0453 -46.0453 -25.0971 -25.0971 -24.6043 -24.6043 -24.6028 -24.6028 -20.1187 -20.1187 -19.8848 -19.8848 -19.8781 -19.8781 -1.9930 -1.9930 -1.9530 -1.9530 -1.9474 -1.9474 -0.9671 -0.9671 -0.9410 -0.9410 -0.9299 -0.9299 -0.7491 -0.7491 -0.7268 -0.7268 -0.6925 -0.6925 6.3935 6.3935 6.4045 6.4045 6.4230 6.4230 8.1781 8.1781 k = 0.1087 0.1087 0.1087 ( 2653 PWs) bands (ev): -46.0451 -46.0451 -25.1033 -25.1033 -24.6117 -24.6117 -24.6100 -24.6100 -20.1030 -20.1030 -19.8733 -19.8733 -19.8657 -19.8657 -2.0087 -2.0087 -1.9649 -1.9649 -1.9595 -1.9595 -0.9997 -0.9997 -0.9695 -0.9695 -0.9604 -0.9604 -0.7504 -0.7504 -0.7284 -0.7284 -0.6849 -0.6849 6.4167 6.4167 6.4293 6.4293 6.4476 6.4476 8.2283 8.2283 k = 0.1159 0.1159 0.1159 ( 2650 PWs) bands (ev): -46.0448 -46.0448 -25.1098 -25.1098 -24.6195 -24.6195 -24.6176 -24.6176 -20.0866 -20.0866 -19.8611 -19.8611 -19.8526 -19.8526 -2.0254 -2.0254 -1.9780 -1.9780 -1.9728 -1.9728 -1.0341 -1.0341 -0.9995 -0.9995 -0.9921 -0.9921 -0.7510 -0.7510 -0.7291 -0.7291 -0.6768 -0.6768 6.4410 6.4410 6.4554 6.4554 6.4735 6.4735 8.2708 8.2708 k = 0.1232 0.1232 0.1232 ( 2653 PWs) bands (ev): -46.0446 -46.0446 -25.1166 -25.1166 -24.6276 -24.6276 -24.6256 -24.6256 -20.0693 -20.0693 -19.8483 -19.8483 -19.8388 -19.8388 -2.0429 -2.0429 -1.9923 -1.9923 -1.9874 -1.9874 -1.0702 -1.0702 -1.0309 -1.0309 -1.0249 -1.0249 -0.7508 -0.7508 -0.7291 -0.7291 -0.6682 -0.6682 6.4666 6.4666 6.4827 6.4827 6.5007 6.5007 8.3152 8.3152 k = 0.1304 0.1304 0.1304 ( 2659 PWs) bands (ev): -46.0444 -46.0444 -25.1237 -25.1237 -24.6361 -24.6361 -24.6339 -24.6339 -20.0512 -20.0512 -19.8349 -19.8349 -19.8244 -19.8244 -2.0614 -2.0614 -2.0079 -2.0079 -2.0033 -2.0033 -1.1079 -1.1079 -1.0637 -1.0637 -1.0587 -1.0587 -0.7499 -0.7499 -0.7281 -0.7281 -0.6592 -0.6592 6.4931 6.4931 6.5111 6.5111 6.5290 6.5290 8.3615 8.3615 k = 0.1377 0.1377 0.1377 ( 2653 PWs) bands (ev): -46.0441 -46.0441 -25.1310 -25.1310 -24.6448 -24.6448 -24.6425 -24.6425 -20.0323 -20.0323 -19.8209 -19.8209 -19.8094 -19.8094 -2.0807 -2.0807 -2.0248 -2.0248 -2.0204 -2.0204 -1.1468 -1.1468 -1.0976 -1.0976 -1.0933 -1.0933 -0.7480 -0.7480 -0.7262 -0.7262 -0.6497 -0.6497 6.5208 6.5208 6.5405 6.5405 6.5583 6.5583 8.4097 8.4097 k = 0.1449 0.1449 0.1449 ( 2653 PWs) bands (ev): -46.0439 -46.0439 -25.1386 -25.1386 -24.6539 -24.6539 -24.6514 -24.6514 -20.0128 -20.0128 -19.8064 -19.8064 -19.7939 -19.7939 -2.1008 -2.1008 -2.0429 -2.0429 -2.0388 -2.0388 -1.1869 -1.1869 -1.1326 -1.1326 -1.1288 -1.1288 -0.7453 -0.7453 -0.7234 -0.7234 -0.6398 -0.6398 6.5493 6.5493 6.5709 6.5709 6.5887 6.5887 8.4597 8.4597 k = 0.1522 0.1522 0.1522 ( 2659 PWs) bands (ev): -46.0436 -46.0436 -25.1465 -25.1465 -24.6632 -24.6632 -24.6606 -24.6606 -19.9926 -19.9926 -19.7914 -19.7914 -19.7778 -19.7778 -2.1218 -2.1218 -2.0624 -2.0624 -2.0585 -2.0585 -1.2279 -1.2279 -1.1685 -1.1685 -1.1650 -1.1650 -0.7417 -0.7417 -0.7196 -0.7196 -0.6295 -0.6295 6.5788 6.5788 6.6022 6.6022 6.6199 6.6199 8.5113 8.5113 k = 0.1594 0.1594 0.1594 ( 2659 PWs) bands (ev): -46.0433 -46.0433 -25.1546 -25.1546 -24.6728 -24.6728 -24.6700 -24.6700 -19.9718 -19.9718 -19.7760 -19.7760 -19.7613 -19.7613 -2.1435 -2.1435 -2.0831 -2.0831 -2.0795 -2.0795 -1.2697 -1.2697 -1.2052 -1.2052 -1.2018 -1.2018 -0.7370 -0.7370 -0.7148 -0.7148 -0.6189 -0.6189 6.6091 6.6091 6.6343 6.6343 6.6520 6.6520 8.5644 8.5644 k = 0.1667 0.1667 0.1667 ( 2659 PWs) bands (ev): -46.0430 -46.0430 -25.1628 -25.1628 -24.6825 -24.6825 -24.6796 -24.6796 -19.9505 -19.9505 -19.7601 -19.7601 -19.7443 -19.7443 -2.1660 -2.1660 -2.1052 -2.1052 -2.1017 -2.1017 -1.3121 -1.3121 -1.2426 -1.2426 -1.2392 -1.2392 -0.7314 -0.7314 -0.7091 -0.7091 -0.6079 -0.6079 6.6402 6.6402 6.6671 6.6671 6.6848 6.6848 8.6189 8.6189 k = 0.1739 0.1739 0.1739 ( 2659 PWs) bands (ev): -46.0427 -46.0427 -25.1713 -25.1713 -24.6925 -24.6925 -24.6894 -24.6894 -19.9286 -19.9286 -19.7438 -19.7438 -19.7269 -19.7269 -2.1892 -2.1892 -2.1284 -2.1284 -2.1251 -2.1251 -1.3550 -1.3550 -1.2805 -1.2805 -1.2771 -1.2771 -0.7248 -0.7248 -0.7023 -0.7023 -0.5966 -0.5966 6.6720 6.6720 6.7006 6.7006 6.7183 6.7183 8.6748 8.6748 k = 0.1812 0.1812 0.1812 ( 2659 PWs) bands (ev): -46.0424 -46.0424 -25.1798 -25.1798 -24.7026 -24.7026 -24.6994 -24.6994 -19.9063 -19.9063 -19.7271 -19.7271 -19.7091 -19.7091 -2.2132 -2.2132 -2.1528 -2.1528 -2.1497 -2.1497 -1.3981 -1.3981 -1.3189 -1.3189 -1.3153 -1.3153 -0.7172 -0.7172 -0.6945 -0.6945 -0.5850 -0.5850 6.7045 6.7045 6.7347 6.7347 6.7524 6.7524 8.7318 8.7318 k = 0.1884 0.1884 0.1884 ( 2659 PWs) bands (ev): -46.0421 -46.0421 -25.1886 -25.1886 -24.7128 -24.7128 -24.7096 -24.7096 -19.8835 -19.8835 -19.7100 -19.7100 -19.6910 -19.6910 -2.2379 -2.2379 -2.1784 -2.1784 -2.1754 -2.1754 -1.4414 -1.4414 -1.3577 -1.3577 -1.3538 -1.3538 -0.7086 -0.7086 -0.6858 -0.6858 -0.5731 -0.5731 6.7375 6.7375 6.7692 6.7692 6.7870 6.7870 8.7898 8.7898 k = 0.1957 0.1957 0.1957 ( 2659 PWs) bands (ev): -46.0418 -46.0418 -25.1974 -25.1974 -24.7231 -24.7231 -24.7198 -24.7198 -19.8604 -19.8604 -19.6927 -19.6927 -19.6726 -19.6726 -2.2632 -2.2632 -2.2049 -2.2049 -2.2021 -2.2021 -1.4846 -1.4846 -1.3967 -1.3967 -1.3924 -1.3924 -0.6991 -0.6991 -0.6761 -0.6761 -0.5610 -0.5610 6.7711 6.7711 6.8042 6.8042 6.8220 6.8220 8.8489 8.8489 k = 0.2029 0.2029 0.2029 ( 2659 PWs) bands (ev): -46.0415 -46.0415 -25.2063 -25.2063 -24.7336 -24.7336 -24.7302 -24.7302 -19.8370 -19.8370 -19.6751 -19.6751 -19.6539 -19.6539 -2.2892 -2.2892 -2.2325 -2.2325 -2.2298 -2.2298 -1.5277 -1.5277 -1.4358 -1.4358 -1.4312 -1.4312 -0.6887 -0.6887 -0.6656 -0.6656 -0.5486 -0.5486 6.8052 6.8052 6.8395 6.8395 6.8573 6.8573 8.9087 8.9087 k = 0.2101 0.2101 0.2101 ( 2656 PWs) bands (ev): -46.0411 -46.0411 -25.2153 -25.2153 -24.7441 -24.7441 -24.7407 -24.7407 -19.8134 -19.8134 -19.6572 -19.6572 -19.6350 -19.6350 -2.3159 -2.3159 -2.2609 -2.2609 -2.2583 -2.2583 -1.5704 -1.5704 -1.4751 -1.4751 -1.4700 -1.4700 -0.6774 -0.6774 -0.6542 -0.6542 -0.5360 -0.5360 6.8397 6.8397 6.8750 6.8750 6.8930 6.8930 8.9693 8.9693 k = 0.2174 0.2174 0.2174 ( 2653 PWs) bands (ev): -46.0408 -46.0408 -25.2244 -25.2244 -24.7546 -24.7546 -24.7512 -24.7512 -19.7895 -19.7895 -19.6391 -19.6391 -19.6160 -19.6160 -2.3431 -2.3431 -2.2902 -2.2902 -2.2877 -2.2877 -1.6128 -1.6128 -1.5143 -1.5143 -1.5088 -1.5088 -0.6653 -0.6653 -0.6419 -0.6419 -0.5232 -0.5232 6.8745 6.8745 6.9108 6.9108 6.9288 6.9288 9.0306 9.0306 k = 0.2246 0.2246 0.2246 ( 2659 PWs) bands (ev): -46.0405 -46.0405 -25.2335 -25.2335 -24.7652 -24.7652 -24.7617 -24.7617 -19.7655 -19.7655 -19.6209 -19.6209 -19.5968 -19.5968 -2.3710 -2.3710 -2.3201 -2.3201 -2.3177 -2.3177 -1.6546 -1.6546 -1.5534 -1.5534 -1.5475 -1.5475 -0.6525 -0.6525 -0.6289 -0.6289 -0.5103 -0.5103 6.9095 6.9095 6.9467 6.9467 6.9648 6.9648 9.0923 9.0923 k = 0.2319 0.2319 0.2319 ( 2653 PWs) bands (ev): -46.0401 -46.0401 -25.2426 -25.2426 -24.7757 -24.7757 -24.7723 -24.7723 -19.7413 -19.7413 -19.6026 -19.6026 -19.5775 -19.5775 -2.3995 -2.3995 -2.3507 -2.3507 -2.3483 -2.3483 -1.6958 -1.6958 -1.5922 -1.5922 -1.5858 -1.5858 -0.6388 -0.6388 -0.6152 -0.6152 -0.4972 -0.4972 6.9448 6.9448 6.9826 6.9826 7.0009 7.0009 9.1544 9.1544 k = 0.2391 0.2391 0.2391 ( 2653 PWs) bands (ev): -46.0398 -46.0398 -25.2516 -25.2516 -24.7862 -24.7862 -24.7828 -24.7828 -19.7172 -19.7172 -19.5841 -19.5841 -19.5582 -19.5582 -2.4285 -2.4285 -2.3818 -2.3818 -2.3795 -2.3795 -1.7361 -1.7361 -1.6308 -1.6308 -1.6239 -1.6239 -0.6246 -0.6246 -0.6009 -0.6009 -0.4840 -0.4840 6.9802 6.9802 7.0185 7.0185 7.0369 7.0369 9.2168 9.2168 k = 0.2464 0.2464 0.2464 ( 2671 PWs) bands (ev): -46.0394 -46.0394 -25.2608 -25.2608 -24.7968 -24.7968 -24.7933 -24.7933 -19.6931 -19.6931 -19.5656 -19.5656 -19.5389 -19.5389 -2.4581 -2.4581 -2.4135 -2.4135 -2.4113 -2.4113 -1.7756 -1.7756 -1.6691 -1.6691 -1.6617 -1.6617 -0.6098 -0.6098 -0.5860 -0.5860 -0.4708 -0.4708 7.0157 7.0157 7.0543 7.0543 7.0728 7.0728 9.2792 9.2792 k = 0.2536 0.2536 0.2536 ( 2671 PWs) bands (ev): -46.0391 -46.0391 -25.2698 -25.2698 -24.8072 -24.8072 -24.8038 -24.8038 -19.6690 -19.6690 -19.5470 -19.5470 -19.5196 -19.5196 -2.4880 -2.4880 -2.4454 -2.4454 -2.4432 -2.4432 -1.8141 -1.8141 -1.7070 -1.7070 -1.6990 -1.6990 -0.5944 -0.5944 -0.5705 -0.5705 -0.4575 -0.4575 7.0512 7.0512 7.0899 7.0899 7.1086 7.1086 9.3418 9.3418 k = 0.2609 0.2609 0.2609 ( 2656 PWs) bands (ev): -46.0388 -46.0388 -25.2787 -25.2787 -24.8175 -24.8175 -24.8141 -24.8141 -19.6450 -19.6450 -19.5283 -19.5283 -19.5002 -19.5002 -2.5184 -2.5184 -2.4774 -2.4774 -2.4753 -2.4753 -1.8515 -1.8515 -1.7443 -1.7443 -1.7358 -1.7358 -0.5785 -0.5785 -0.5546 -0.5546 -0.4442 -0.4442 7.0867 7.0867 7.1253 7.1253 7.1441 7.1441 9.4044 9.4044 k = 0.2681 0.2681 0.2681 ( 2662 PWs) bands (ev): -46.0384 -46.0384 -25.2876 -25.2876 -24.8277 -24.8277 -24.8244 -24.8244 -19.6213 -19.6213 -19.5097 -19.5097 -19.4811 -19.4811 -2.5492 -2.5492 -2.5098 -2.5098 -2.5077 -2.5077 -1.8879 -1.8879 -1.7810 -1.7810 -1.7721 -1.7721 -0.5623 -0.5623 -0.5382 -0.5382 -0.4309 -0.4309 7.1220 7.1220 7.1604 7.1604 7.1794 7.1794 9.4668 9.4668 k = 0.2754 0.2754 0.2754 ( 2659 PWs) bands (ev): -46.0381 -46.0381 -25.2964 -25.2964 -24.8378 -24.8378 -24.8346 -24.8346 -19.5977 -19.5977 -19.4912 -19.4912 -19.4621 -19.4621 -2.5803 -2.5803 -2.5421 -2.5421 -2.5400 -2.5400 -1.9230 -1.9230 -1.8172 -1.8172 -1.8077 -1.8077 -0.5457 -0.5457 -0.5216 -0.5216 -0.4176 -0.4176 7.1571 7.1571 7.1951 7.1951 7.2143 7.2143 9.5289 9.5289 k = 0.2826 0.2826 0.2826 ( 2653 PWs) bands (ev): -46.0378 -46.0378 -25.3050 -25.3050 -24.8477 -24.8477 -24.8446 -24.8446 -19.5744 -19.5744 -19.4727 -19.4727 -19.4432 -19.4432 -2.6117 -2.6117 -2.5743 -2.5743 -2.5723 -2.5723 -1.9568 -1.9568 -1.8527 -1.8527 -1.8427 -1.8427 -0.5288 -0.5288 -0.5047 -0.5047 -0.4043 -0.4043 7.1919 7.1919 7.2294 7.2294 7.2488 7.2488 9.5906 9.5906 k = 0.2899 0.2899 0.2899 ( 2653 PWs) bands (ev): -46.0374 -46.0374 -25.3136 -25.3136 -24.8575 -24.8575 -24.8544 -24.8544 -19.5516 -19.5516 -19.4543 -19.4543 -19.4246 -19.4246 -2.6432 -2.6432 -2.6065 -2.6065 -2.6046 -2.6046 -1.9894 -1.9894 -1.8875 -1.8875 -1.8770 -1.8770 -0.5118 -0.5118 -0.4876 -0.4876 -0.3912 -0.3912 7.2265 7.2265 7.2632 7.2632 7.2829 7.2829 9.6518 9.6518 k = 0.2971 0.2971 0.2971 ( 2653 PWs) bands (ev): -46.0371 -46.0371 -25.3220 -25.3220 -24.8671 -24.8671 -24.8641 -24.8641 -19.5291 -19.5291 -19.4361 -19.4361 -19.4062 -19.4062 -2.6748 -2.6748 -2.6384 -2.6384 -2.6365 -2.6365 -2.0207 -2.0207 -1.9215 -1.9215 -1.9105 -1.9105 -0.4946 -0.4946 -0.4703 -0.4703 -0.3781 -0.3781 7.2606 7.2606 7.2965 7.2965 7.3163 7.3163 9.7124 9.7124 k = 0.3043 0.3043 0.3043 ( 2656 PWs) bands (ev): -46.0368 -46.0368 -25.3302 -25.3302 -24.8765 -24.8765 -24.8737 -24.8737 -19.5070 -19.5070 -19.4179 -19.4179 -19.3881 -19.3881 -2.7064 -2.7064 -2.6700 -2.6700 -2.6682 -2.6682 -2.0508 -2.0508 -1.9547 -1.9547 -1.9432 -1.9432 -0.4773 -0.4773 -0.4530 -0.4530 -0.3652 -0.3652 7.2943 7.2943 7.3292 7.3292 7.3492 7.3492 9.7723 9.7723 k = 0.3116 0.3116 0.3116 ( 2656 PWs) bands (ev): -46.0365 -46.0365 -25.3383 -25.3383 -24.8857 -24.8857 -24.8830 -24.8830 -19.4855 -19.4855 -19.4000 -19.4000 -19.3704 -19.3704 -2.7379 -2.7379 -2.7012 -2.7012 -2.6995 -2.6995 -2.0795 -2.0795 -1.9870 -1.9870 -1.9751 -1.9751 -0.4601 -0.4601 -0.4356 -0.4356 -0.3525 -0.3525 7.3274 7.3274 7.3612 7.3612 7.3815 7.3815 9.8314 9.8314 k = 0.3188 0.3188 0.3188 ( 2656 PWs) bands (ev): -46.0362 -46.0362 -25.3462 -25.3462 -24.8947 -24.8947 -24.8921 -24.8921 -19.4646 -19.4646 -19.3822 -19.3822 -19.3529 -19.3529 -2.7692 -2.7692 -2.7319 -2.7319 -2.7302 -2.7302 -2.1071 -2.1071 -2.0184 -2.0184 -2.0060 -2.0060 -0.4429 -0.4429 -0.4183 -0.4183 -0.3399 -0.3399 7.3599 7.3599 7.3925 7.3925 7.4130 7.4130 9.8896 9.8896 k = 0.3261 0.3261 0.3261 ( 2650 PWs) bands (ev): -46.0358 -46.0358 -25.3539 -25.3539 -24.9034 -24.9034 -24.9009 -24.9009 -19.4442 -19.4442 -19.3647 -19.3647 -19.3359 -19.3359 -2.8002 -2.8002 -2.7620 -2.7620 -2.7603 -2.7603 -2.1332 -2.1332 -2.0489 -2.0489 -2.0361 -2.0361 -0.4258 -0.4258 -0.4012 -0.4012 -0.3276 -0.3276 7.3918 7.3918 7.4230 7.4230 7.4438 7.4438 9.9468 9.9468 k = 0.3333 0.3333 0.3333 ( 2644 PWs) bands (ev): -46.0355 -46.0355 -25.3613 -25.3613 -24.9118 -24.9118 -24.9095 -24.9095 -19.4246 -19.4246 -19.3474 -19.3474 -19.3193 -19.3193 -2.8308 -2.8308 -2.7914 -2.7914 -2.7899 -2.7899 -2.1580 -2.1580 -2.0783 -2.0783 -2.0651 -2.0651 -0.4088 -0.4088 -0.3841 -0.3841 -0.3155 -0.3155 7.4230 7.4230 7.4527 7.4527 7.4738 7.4738 10.0027 10.0027 k = 0.3406 0.3406 0.3406 ( 2644 PWs) bands (ev): -46.0353 -46.0353 -25.3686 -25.3686 -24.9200 -24.9200 -24.9178 -24.9178 -19.4056 -19.4056 -19.3303 -19.3303 -19.3031 -19.3031 -2.8609 -2.8609 -2.8202 -2.8202 -2.8187 -2.8187 -2.1816 -2.1816 -2.1068 -2.1068 -2.0932 -2.0932 -0.3922 -0.3922 -0.3674 -0.3674 -0.3037 -0.3037 7.4534 7.4534 7.4815 7.4815 7.5029 7.5029 10.0575 10.0575 k = 0.3478 0.3478 0.3478 ( 2650 PWs) bands (ev): -46.0350 -46.0350 -25.3756 -25.3756 -24.9279 -24.9279 -24.9259 -24.9259 -19.3875 -19.3875 -19.3136 -19.3136 -19.2875 -19.2875 -2.8904 -2.8904 -2.8483 -2.8483 -2.8469 -2.8469 -2.2040 -2.2040 -2.1342 -2.1342 -2.1202 -2.1202 -0.3759 -0.3759 -0.3509 -0.3509 -0.2921 -0.2921 7.4830 7.4830 7.5094 7.5094 7.5310 7.5310 10.1108 10.1108 k = 0.3551 0.3551 0.3551 ( 2650 PWs) bands (ev): -46.0347 -46.0347 -25.3823 -25.3823 -24.9356 -24.9356 -24.9337 -24.9337 -19.3700 -19.3700 -19.2973 -19.2973 -19.2723 -19.2723 -2.9192 -2.9192 -2.8754 -2.8754 -2.8741 -2.8741 -2.2251 -2.2251 -2.1606 -2.1606 -2.1461 -2.1461 -0.3599 -0.3599 -0.3348 -0.3348 -0.2809 -0.2809 7.5116 7.5116 7.5364 7.5364 7.5583 7.5583 10.1626 10.1626 k = 0.3623 0.3623 0.3623 ( 2656 PWs) bands (ev): -46.0344 -46.0344 -25.3888 -25.3888 -24.9429 -24.9429 -24.9412 -24.9412 -19.3534 -19.3534 -19.2814 -19.2814 -19.2578 -19.2578 -2.9473 -2.9473 -2.9016 -2.9016 -2.9004 -2.9004 -2.2451 -2.2451 -2.1858 -2.1858 -2.1709 -2.1709 -0.3444 -0.3444 -0.3191 -0.3191 -0.2701 -0.2701 7.5393 7.5393 7.5623 7.5623 7.5845 7.5845 10.2129 10.2129 k = 0.3696 0.3696 0.3696 ( 2656 PWs) bands (ev): -46.0342 -46.0342 -25.3951 -25.3951 -24.9499 -24.9499 -24.9483 -24.9483 -19.3377 -19.3377 -19.2658 -19.2658 -19.2437 -19.2437 -2.9744 -2.9744 -2.9268 -2.9268 -2.9257 -2.9257 -2.2639 -2.2639 -2.2099 -2.2099 -2.1946 -2.1946 -0.3293 -0.3293 -0.3038 -0.3038 -0.2596 -0.2596 7.5660 7.5660 7.5872 7.5872 7.6097 7.6097 10.2614 10.2614 k = 0.3768 0.3768 0.3768 ( 2647 PWs) bands (ev): -46.0339 -46.0339 -25.4010 -25.4010 -24.9566 -24.9566 -24.9551 -24.9551 -19.3227 -19.3227 -19.2508 -19.2508 -19.2303 -19.2303 -3.0006 -3.0006 -2.9509 -2.9509 -2.9499 -2.9499 -2.2816 -2.2816 -2.2328 -2.2328 -2.2171 -2.2171 -0.3147 -0.3147 -0.2891 -0.2891 -0.2494 -0.2494 7.5916 7.5916 7.6109 7.6109 7.6338 7.6338 10.3082 10.3082 k = 0.3841 0.3841 0.3841 ( 2647 PWs) bands (ev): -46.0337 -46.0337 -25.4066 -25.4066 -24.9629 -24.9629 -24.9616 -24.9616 -19.3085 -19.3085 -19.2363 -19.2363 -19.2174 -19.2174 -3.0258 -3.0258 -2.9740 -2.9740 -2.9731 -2.9731 -2.2981 -2.2981 -2.2545 -2.2545 -2.2384 -2.2384 -0.3008 -0.3008 -0.2749 -0.2749 -0.2397 -0.2397 7.6160 7.6160 7.6335 7.6335 7.6568 7.6568 10.3530 10.3530 k = 0.3913 0.3913 0.3913 ( 2647 PWs) bands (ev): -46.0335 -46.0335 -25.4120 -25.4120 -24.9689 -24.9689 -24.9678 -24.9678 -19.2953 -19.2953 -19.2224 -19.2224 -19.2053 -19.2053 -3.0497 -3.0497 -2.9960 -2.9960 -2.9951 -2.9951 -2.3137 -2.3137 -2.2750 -2.2750 -2.2586 -2.2586 -0.2875 -0.2875 -0.2613 -0.2613 -0.2303 -0.2303 7.6393 7.6393 7.6550 7.6550 7.6787 7.6787 10.3957 10.3957 k = 0.3986 0.3986 0.3986 ( 2650 PWs) bands (ev): -46.0333 -46.0333 -25.4170 -25.4170 -24.9746 -24.9746 -24.9736 -24.9736 -19.2828 -19.2828 -19.2092 -19.2092 -19.1938 -19.1938 -3.0725 -3.0725 -3.0168 -3.0168 -3.0160 -3.0160 -2.3282 -2.3282 -2.2943 -2.2943 -2.2774 -2.2774 -0.2749 -0.2749 -0.2484 -0.2484 -0.2215 -0.2215 7.6613 7.6613 7.6752 7.6752 7.6993 7.6993 10.4363 10.4363 k = 0.4058 0.4058 0.4058 ( 2650 PWs) bands (ev): -46.0331 -46.0331 -25.4218 -25.4218 -24.9799 -24.9799 -24.9790 -24.9790 -19.2712 -19.2712 -19.1966 -19.1966 -19.1830 -19.1830 -3.0940 -3.0940 -3.0363 -3.0363 -3.0356 -3.0356 -2.3416 -2.3416 -2.3124 -2.3124 -2.2951 -2.2951 -0.2631 -0.2631 -0.2361 -0.2361 -0.2130 -0.2130 7.6820 7.6820 7.6942 7.6942 7.7187 7.7187 10.4747 10.4749 k = 0.4130 0.4130 0.4130 ( 2650 PWs) bands (ev): -46.0329 -46.0329 -25.4262 -25.4262 -24.9848 -24.9848 -24.9840 -24.9840 -19.2605 -19.2605 -19.1848 -19.1848 -19.1729 -19.1729 -3.1142 -3.1142 -3.0545 -3.0545 -3.0540 -3.0540 -2.3540 -2.3540 -2.3292 -2.3292 -2.3114 -2.3114 -0.2520 -0.2520 -0.2246 -0.2246 -0.2051 -0.2051 7.7014 7.7014 7.7119 7.7119 7.7368 7.7368 10.5107 10.5115 k = 0.4203 0.4203 0.4203 ( 2644 PWs) bands (ev): -46.0327 -46.0327 -25.4302 -25.4302 -24.9894 -24.9894 -24.9887 -24.9887 -19.2506 -19.2506 -19.1738 -19.1738 -19.1636 -19.1636 -3.1329 -3.1329 -3.0715 -3.0715 -3.0710 -3.0710 -2.3654 -2.3654 -2.3446 -2.3446 -2.3263 -2.3263 -0.2417 -0.2417 -0.2139 -0.2139 -0.1976 -0.1976 7.7194 7.7194 7.7283 7.7283 7.7537 7.7537 10.5446 10.5454 k = 0.4275 0.4275 0.4275 ( 2632 PWs) bands (ev): -46.0326 -46.0326 -25.4340 -25.4340 -24.9936 -24.9936 -24.9930 -24.9930 -19.2415 -19.2415 -19.1635 -19.1635 -19.1549 -19.1549 -3.1502 -3.1502 -3.0869 -3.0869 -3.0865 -3.0865 -2.3759 -2.3759 -2.3588 -2.3588 -2.3400 -2.3400 -0.2323 -0.2323 -0.2040 -0.2040 -0.1906 -0.1906 7.7360 7.7360 7.7434 7.7434 7.7692 7.7692 10.5754 10.5763 k = 0.4348 0.4348 0.4348 ( 2638 PWs) bands (ev): -46.0324 -46.0324 -25.4374 -25.4374 -24.9974 -24.9974 -24.9969 -24.9969 -19.2334 -19.2334 -19.1542 -19.1542 -19.1471 -19.1471 -3.1661 -3.1661 -3.1011 -3.1011 -3.1008 -3.1008 -2.3854 -2.3854 -2.3717 -2.3717 -2.3524 -2.3524 -0.2238 -0.2238 -0.1949 -0.1949 -0.1842 -0.1842 7.7511 7.7511 7.7571 7.7571 7.7834 7.7834 10.6038 10.6042 k = 0.4420 0.4420 0.4420 ( 2632 PWs) bands (ev): -46.0323 -46.0323 -25.4404 -25.4404 -25.0008 -25.0008 -25.0004 -25.0004 -19.2260 -19.2260 -19.1458 -19.1458 -19.1401 -19.1401 -3.1803 -3.1803 -3.1139 -3.1139 -3.1137 -3.1137 -2.3939 -2.3939 -2.3832 -2.3832 -2.3633 -2.3633 -0.2161 -0.2161 -0.1867 -0.1867 -0.1784 -0.1784 7.7646 7.7646 7.7694 7.7694 7.7962 7.7962 10.6293 10.6299 k = 0.4493 0.4493 0.4493 ( 2629 PWs) bands (ev): -46.0322 -46.0322 -25.4431 -25.4431 -25.0038 -25.0038 -25.0035 -25.0035 -19.2195 -19.2195 -19.1382 -19.1382 -19.1338 -19.1338 -3.1930 -3.1930 -3.1252 -3.1252 -3.1250 -3.1250 -2.4015 -2.4015 -2.3934 -2.3934 -2.3730 -2.3730 -0.2093 -0.2093 -0.1794 -0.1794 -0.1731 -0.1731 7.7767 7.7767 7.7804 7.7804 7.8075 7.8075 10.6520 10.6524 k = 0.4565 0.4565 0.4565 ( 2617 PWs) bands (ev): -46.0321 -46.0321 -25.4454 -25.4454 -25.0064 -25.0064 -25.0062 -25.0062 -19.2139 -19.2139 -19.1316 -19.1316 -19.1283 -19.1283 -3.2040 -3.2040 -3.1350 -3.1350 -3.1348 -3.1348 -2.4082 -2.4082 -2.4023 -2.4023 -2.3813 -2.3813 -0.2035 -0.2035 -0.1730 -0.1730 -0.1684 -0.1684 7.7872 7.7872 7.7899 7.7899 7.8174 7.8174 10.6721 10.6723 k = 0.4638 0.4638 0.4638 ( 2626 PWs) bands (ev): -46.0320 -46.0320 -25.4475 -25.4475 -25.0087 -25.0087 -25.0085 -25.0085 -19.2091 -19.2091 -19.1261 -19.1261 -19.1237 -19.1237 -3.2134 -3.2134 -3.1434 -3.1434 -3.1433 -3.1433 -2.4139 -2.4139 -2.4099 -2.4099 -2.3883 -2.3883 -0.1986 -0.1986 -0.1675 -0.1675 -0.1644 -0.1644 7.7960 7.7960 7.7979 7.7979 7.8259 7.8259 10.6890 10.6891 k = 0.4710 0.4710 0.4710 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4491 -25.4491 -25.0104 -25.0104 -25.0103 -25.0103 -19.2052 -19.2052 -19.1214 -19.1214 -19.1199 -19.1199 -3.2211 -3.2211 -3.1501 -3.1501 -3.1501 -3.1501 -2.4185 -2.4185 -2.4160 -2.4160 -2.3939 -2.3939 -0.1945 -0.1945 -0.1630 -0.1630 -0.1611 -0.1611 7.8033 7.8033 7.8045 7.8045 7.8328 7.8328 10.7030 10.7032 k = 0.4783 0.4783 0.4783 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4503 -25.4503 -25.0119 -25.0119 -25.0118 -25.0118 -19.2022 -19.2022 -19.1178 -19.1178 -19.1170 -19.1170 -3.2272 -3.2272 -3.1555 -3.1555 -3.1555 -3.1555 -2.4222 -2.4222 -2.4208 -2.4208 -2.3982 -2.3982 -0.1914 -0.1914 -0.1595 -0.1595 -0.1584 -0.1584 7.8090 7.8090 7.8097 7.8097 7.8383 7.8383 10.7139 10.7140 k = 0.4855 0.4855 0.4855 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4512 -25.4512 -25.0129 -25.0129 -25.0129 -25.0129 -19.2000 -19.2000 -19.1152 -19.1152 -19.1149 -19.1149 -3.2315 -3.2315 -3.1593 -3.1593 -3.1593 -3.1593 -2.4248 -2.4248 -2.4242 -2.4242 -2.4013 -2.4013 -0.1892 -0.1892 -0.1570 -0.1570 -0.1565 -0.1565 7.8131 7.8131 7.8134 7.8134 7.8422 7.8422 10.7217 10.7217 k = 0.4928 0.4928 0.4928 ( 2608 PWs) bands (ev): -46.0318 -46.0318 -25.4518 -25.4518 -25.0135 -25.0135 -25.0135 -25.0135 -19.1987 -19.1987 -19.1137 -19.1137 -19.1136 -19.1136 -3.2341 -3.2341 -3.1616 -3.1616 -3.1616 -3.1616 -2.4265 -2.4265 -2.4263 -2.4263 -2.4032 -2.4032 -0.1879 -0.1879 -0.1555 -0.1555 -0.1554 -0.1554 7.8155 7.8155 7.8156 7.8156 7.8445 7.8445 10.7264 10.7264 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -46.0318 -46.0318 -25.4520 -25.4520 -25.0137 -25.0137 -25.0137 -25.0137 -19.1983 -19.1983 -19.1132 -19.1132 -19.1132 -19.1132 -3.2349 -3.2349 -3.1624 -3.1624 -3.1624 -3.1624 -2.4270 -2.4270 -2.4270 -2.4270 -2.4038 -2.4038 -0.1874 -0.1874 -0.1550 -0.1550 -0.1550 -0.1550 7.8164 7.8164 7.8164 7.8164 7.8453 7.8453 10.7279 10.7279 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -46.0318 -46.0318 -25.4520 -25.4520 -25.0137 -25.0137 -25.0137 -25.0137 -19.1983 -19.1983 -19.1132 -19.1132 -19.1132 -19.1132 -3.2349 -3.2349 -3.1624 -3.1624 -3.1624 -3.1624 -2.4270 -2.4270 -2.4270 -2.4270 -2.4038 -2.4038 -0.1874 -0.1874 -0.1550 -0.1550 -0.1550 -0.1550 7.8164 7.8164 7.8164 7.8164 7.8453 7.8453 10.7279 10.7279 k = 0.4911 0.5000 0.4911 ( 2608 PWs) bands (ev): -46.0318 -46.0318 -25.4518 -25.4518 -25.0136 -25.0136 -25.0134 -25.0134 -19.1987 -19.1987 -19.1139 -19.1139 -19.1134 -19.1134 -3.2341 -3.2341 -3.1620 -3.1620 -3.1612 -3.1612 -2.4266 -2.4266 -2.4262 -2.4262 -2.4032 -2.4032 -0.1879 -0.1879 -0.1556 -0.1556 -0.1553 -0.1553 7.8154 7.8154 7.8158 7.8158 7.8445 7.8445 10.7259 10.7270 k = 0.4821 0.5000 0.4821 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4512 -25.4512 -25.0133 -25.0133 -25.0124 -25.0124 -19.2000 -19.2000 -19.1160 -19.1160 -19.1141 -19.1141 -3.2315 -3.2315 -3.1608 -3.1608 -3.1577 -3.1577 -2.4253 -2.4253 -2.4238 -2.4238 -2.4013 -2.4013 -0.1892 -0.1892 -0.1573 -0.1573 -0.1563 -0.1563 7.8125 7.8125 7.8139 7.8139 7.8422 7.8422 10.7185 10.7185 k = 0.4732 0.5000 0.4732 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4503 -25.4503 -25.0128 -25.0128 -25.0108 -25.0108 -19.2023 -19.2023 -19.1196 -19.1196 -19.1152 -19.1152 -3.2275 -3.2275 -3.1585 -3.1585 -3.1518 -3.1518 -2.4232 -2.4232 -2.4199 -2.4199 -2.3979 -2.3979 -0.1915 -0.1915 -0.1601 -0.1601 -0.1579 -0.1579 7.8075 7.8075 7.8109 7.8109 7.8384 7.8384 10.7067 10.7067 k = 0.4643 0.5000 0.4643 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4490 -25.4490 -25.0121 -25.0121 -25.0086 -25.0086 -19.2056 -19.2056 -19.1245 -19.1245 -19.1167 -19.1167 -3.2224 -3.2224 -3.1549 -3.1549 -3.1436 -3.1436 -2.4203 -2.4203 -2.4147 -2.4147 -2.3930 -2.3930 -0.1948 -0.1948 -0.1639 -0.1639 -0.1602 -0.1602 7.8005 7.8005 7.8067 7.8067 7.8332 7.8332 10.6904 10.6904 k = 0.4554 0.5000 0.4554 ( 2616 PWs) bands (ev): -46.0320 -46.0320 -25.4474 -25.4474 -25.0112 -25.0112 -25.0058 -25.0058 -19.2099 -19.2099 -19.1309 -19.1309 -19.1184 -19.1184 -3.2167 -3.2167 -3.1494 -3.1494 -3.1332 -3.1332 -2.4166 -2.4166 -2.4084 -2.4084 -2.3864 -2.3864 -0.1991 -0.1991 -0.1688 -0.1688 -0.1630 -0.1630 7.7912 7.7912 7.8012 7.8012 7.8269 7.8269 10.6695 10.6695 k = 0.4464 0.5000 0.4464 ( 2630 PWs) bands (ev): -46.0321 -46.0321 -25.4455 -25.4455 -25.0101 -25.0101 -25.0024 -25.0024 -19.2154 -19.2154 -19.1386 -19.1386 -19.1204 -19.1204 -3.2111 -3.2111 -3.1414 -3.1414 -3.1207 -3.1207 -2.4124 -2.4124 -2.4012 -2.4012 -2.3776 -2.3776 -0.2046 -0.2046 -0.1746 -0.1746 -0.1664 -0.1664 7.7797 7.7797 7.7946 7.7946 7.8195 7.8195 10.6439 10.6439 k = 0.4375 0.5000 0.4375 ( 2634 PWs) bands (ev): -46.0322 -46.0322 -25.4432 -25.4432 -25.0088 -25.0088 -24.9983 -24.9983 -19.2221 -19.2221 -19.1476 -19.1476 -19.1224 -19.1224 -3.2061 -3.2061 -3.1304 -3.1304 -3.1056 -3.1056 -2.4074 -2.4074 -2.3932 -2.3932 -2.3665 -2.3665 -0.2113 -0.2113 -0.1813 -0.1813 -0.1703 -0.1703 7.7660 7.7660 7.7868 7.7868 7.8111 7.8111 10.6143 10.6143 k = 0.4286 0.5000 0.4286 ( 2638 PWs) bands (ev): -46.0323 -46.0323 -25.4405 -25.4405 -25.0072 -25.0072 -24.9936 -24.9936 -19.2301 -19.2301 -19.1578 -19.1578 -19.1244 -19.1244 -3.2022 -3.2022 -3.1160 -3.1160 -3.0884 -3.0884 -2.4018 -2.4018 -2.3844 -2.3844 -2.3532 -2.3532 -0.2192 -0.2192 -0.1887 -0.1887 -0.1747 -0.1747 7.7500 7.7500 7.7778 7.7778 7.8017 7.8017 10.5805 10.5805 k = 0.4196 0.5000 0.4196 ( 2638 PWs) bands (ev): -46.0324 -46.0324 -25.4376 -25.4376 -25.0054 -25.0054 -24.9883 -24.9883 -19.2395 -19.2395 -19.1693 -19.1693 -19.1263 -19.1263 -3.1993 -3.1993 -3.0984 -3.0984 -3.0689 -3.0689 -2.3956 -2.3956 -2.3747 -2.3747 -2.3377 -2.3377 -0.2284 -0.2284 -0.1969 -0.1969 -0.1796 -0.1796 7.7318 7.7318 7.7677 7.7677 7.7916 7.7916 10.5428 10.5428 k = 0.4107 0.5000 0.4107 ( 2630 PWs) bands (ev): -46.0326 -46.0326 -25.4343 -25.4343 -25.0034 -25.0034 -24.9824 -24.9824 -19.2503 -19.2503 -19.1820 -19.1820 -19.1281 -19.1281 -3.1971 -3.1971 -3.0777 -3.0777 -3.0473 -3.0473 -2.3886 -2.3886 -2.3642 -2.3642 -2.3201 -2.3201 -0.2388 -0.2388 -0.2058 -0.2058 -0.1849 -0.1849 7.7114 7.7114 7.7566 7.7566 7.7805 7.7805 10.5012 10.5012 k = 0.4018 0.5000 0.4018 ( 2638 PWs) bands (ev): -46.0327 -46.0327 -25.4308 -25.4308 -25.0012 -25.0012 -24.9760 -24.9760 -19.2624 -19.2624 -19.1958 -19.1958 -19.1299 -19.1299 -3.1957 -3.1957 -3.0543 -3.0543 -3.0238 -3.0238 -2.3812 -2.3812 -2.3527 -2.3527 -2.3004 -2.3004 -0.2505 -0.2505 -0.2154 -0.2154 -0.1907 -0.1907 7.6890 7.6890 7.7443 7.7443 7.7687 7.7687 10.4560 10.4560 k = 0.3929 0.5000 0.3929 ( 2634 PWs) bands (ev): -46.0329 -46.0329 -25.4270 -25.4270 -24.9987 -24.9987 -24.9690 -24.9690 -19.2759 -19.2759 -19.2107 -19.2107 -19.1314 -19.1314 -3.1947 -3.1947 -3.0284 -3.0284 -2.9981 -2.9981 -2.3730 -2.3730 -2.3402 -2.3402 -2.2788 -2.2788 -0.2634 -0.2634 -0.2257 -0.2257 -0.1970 -0.1970 7.6646 7.6646 7.7311 7.7311 7.7561 7.7561 10.4073 10.4073 k = 0.3839 0.5000 0.3839 ( 2634 PWs) bands (ev): -46.0331 -46.0331 -25.4230 -25.4230 -24.9959 -24.9959 -24.9614 -24.9614 -19.2908 -19.2908 -19.2265 -19.2265 -19.1329 -19.1329 -3.1940 -3.1940 -3.0002 -3.0002 -2.9706 -2.9706 -2.3642 -2.3642 -2.3268 -2.3268 -2.2553 -2.2553 -0.2773 -0.2773 -0.2368 -0.2368 -0.2037 -0.2037 7.6384 7.6384 7.7169 7.7169 7.7427 7.7427 10.3553 10.3553 k = 0.3750 0.5000 0.3750 ( 2646 PWs) bands (ev): -46.0333 -46.0333 -25.4188 -25.4188 -24.9930 -24.9930 -24.9534 -24.9534 -19.3070 -19.3070 -19.2434 -19.2434 -19.1341 -19.1341 -3.1937 -3.1937 -2.9700 -2.9700 -2.9413 -2.9413 -2.3548 -2.3548 -2.3124 -2.3124 -2.2300 -2.2300 -0.2923 -0.2923 -0.2486 -0.2486 -0.2110 -0.2110 7.6103 7.6103 7.7019 7.7019 7.7285 7.7285 10.3003 10.3003 k = 0.3661 0.5000 0.3661 ( 2646 PWs) bands (ev): -46.0335 -46.0335 -25.4144 -25.4144 -24.9897 -24.9897 -24.9448 -24.9448 -19.3245 -19.3245 -19.2610 -19.2610 -19.1353 -19.1353 -3.1935 -3.1935 -2.9378 -2.9378 -2.9101 -2.9101 -2.3447 -2.3447 -2.2970 -2.2970 -2.2028 -2.2028 -0.3081 -0.3081 -0.2612 -0.2612 -0.2187 -0.2187 7.5804 7.5804 7.6861 7.6861 7.7137 7.7137 10.2424 10.2424 k = 0.3571 0.5000 0.3571 ( 2642 PWs) bands (ev): -46.0337 -46.0337 -25.4098 -25.4098 -24.9862 -24.9862 -24.9357 -24.9357 -19.3431 -19.3431 -19.2794 -19.2794 -19.1364 -19.1364 -3.1935 -3.1935 -2.9037 -2.9037 -2.8771 -2.8771 -2.3338 -2.3338 -2.2806 -2.2806 -2.1738 -2.1738 -0.3247 -0.3247 -0.2746 -0.2746 -0.2269 -0.2269 7.5490 7.5490 7.6695 7.6695 7.6982 7.6982 10.1819 10.1819 k = 0.3482 0.5000 0.3482 ( 2642 PWs) bands (ev): -46.0339 -46.0339 -25.4051 -25.4051 -24.9824 -24.9824 -24.9261 -24.9261 -19.3629 -19.3629 -19.2986 -19.2986 -19.1373 -19.1373 -3.1936 -3.1936 -2.8681 -2.8681 -2.8426 -2.8426 -2.3223 -2.3223 -2.2633 -2.2633 -2.1431 -2.1431 -0.3420 -0.3420 -0.2888 -0.2888 -0.2356 -0.2356 7.5160 7.5160 7.6523 7.6523 7.6820 7.6820 10.1188 10.1188 k = 0.3393 0.5000 0.3393 ( 2642 PWs) bands (ev): -46.0341 -46.0341 -25.4002 -25.4002 -24.9783 -24.9783 -24.9162 -24.9162 -19.3838 -19.3838 -19.3184 -19.3184 -19.1382 -19.1382 -3.1938 -3.1938 -2.8311 -2.8311 -2.8066 -2.8066 -2.3100 -2.3100 -2.2451 -2.2451 -2.1106 -2.1106 -0.3599 -0.3599 -0.3039 -0.3039 -0.2448 -0.2448 7.4816 7.4816 7.6345 7.6345 7.6653 7.6653 10.0536 10.0536 k = 0.3304 0.5000 0.3304 ( 2640 PWs) bands (ev): -46.0344 -46.0344 -25.3953 -25.3953 -24.9740 -24.9740 -24.9057 -24.9057 -19.4057 -19.4057 -19.3389 -19.3389 -19.1390 -19.1390 -3.1940 -3.1940 -2.7927 -2.7927 -2.7691 -2.7691 -2.2971 -2.2971 -2.2260 -2.2260 -2.0765 -2.0765 -0.3783 -0.3783 -0.3197 -0.3197 -0.2546 -0.2546 7.4459 7.4459 7.6162 7.6162 7.6480 7.6480 9.9863 9.9863 k = 0.3214 0.5000 0.3214 ( 2640 PWs) bands (ev): -46.0346 -46.0346 -25.3903 -25.3903 -24.9694 -24.9694 -24.8949 -24.8949 -19.4285 -19.4285 -19.3598 -19.3598 -19.1397 -19.1397 -3.1944 -3.1944 -2.7532 -2.7532 -2.7304 -2.7304 -2.2835 -2.2835 -2.2060 -2.2060 -2.0408 -2.0408 -0.3971 -0.3971 -0.3363 -0.3363 -0.2649 -0.2649 7.4089 7.4089 7.5975 7.5975 7.6302 7.6302 9.9172 9.9172 k = 0.3125 0.5000 0.3125 ( 2640 PWs) bands (ev): -46.0349 -46.0349 -25.3853 -25.3853 -24.9644 -24.9644 -24.8837 -24.8837 -19.4522 -19.4522 -19.3813 -19.3813 -19.1404 -19.1404 -3.1948 -3.1948 -2.7127 -2.7127 -2.6905 -2.6905 -2.2691 -2.2691 -2.1851 -2.1851 -2.0035 -2.0035 -0.4162 -0.4162 -0.3537 -0.3537 -0.2757 -0.2757 7.3708 7.3708 7.5784 7.5784 7.6119 7.6119 9.8464 9.8464 k = 0.3036 0.5000 0.3036 ( 2644 PWs) bands (ev): -46.0351 -46.0351 -25.3803 -25.3803 -24.9592 -24.9592 -24.8722 -24.8722 -19.4766 -19.4766 -19.4033 -19.4033 -19.1411 -19.1411 -3.1952 -3.1952 -2.6714 -2.6714 -2.6496 -2.6496 -2.2541 -2.2541 -2.1634 -2.1634 -1.9647 -1.9647 -0.4356 -0.4356 -0.3720 -0.3720 -0.2871 -0.2871 7.3317 7.3317 7.5589 7.5589 7.5933 7.5933 9.7741 9.7741 k = 0.2946 0.5000 0.2946 ( 2644 PWs) bands (ev): -46.0354 -46.0354 -25.3752 -25.3752 -24.9537 -24.9537 -24.8604 -24.8604 -19.5017 -19.5017 -19.4255 -19.4255 -19.1417 -19.1417 -3.1957 -3.1957 -2.6293 -2.6293 -2.6077 -2.6077 -2.2383 -2.2383 -2.1409 -2.1409 -1.9244 -1.9244 -0.4551 -0.4551 -0.3910 -0.3910 -0.2991 -0.2991 7.2917 7.2917 7.5393 7.5393 7.5743 7.5743 9.7006 9.7006 k = 0.2857 0.5000 0.2857 ( 2652 PWs) bands (ev): -46.0357 -46.0357 -25.3703 -25.3703 -24.9480 -24.9480 -24.8483 -24.8483 -19.5274 -19.5274 -19.4481 -19.4481 -19.1423 -19.1423 -3.1963 -3.1963 -2.5867 -2.5867 -2.5651 -2.5651 -2.2218 -2.2218 -2.1176 -2.1176 -1.8828 -1.8828 -0.4746 -0.4746 -0.4108 -0.4108 -0.3116 -0.3116 7.2509 7.2509 7.5195 7.5195 7.5550 7.5550 9.6262 9.6262 k = 0.2768 0.5000 0.2768 ( 2660 PWs) bands (ev): -46.0360 -46.0360 -25.3653 -25.3653 -24.9419 -24.9419 -24.8359 -24.8359 -19.5536 -19.5536 -19.4710 -19.4710 -19.1428 -19.1428 -3.1968 -3.1968 -2.5437 -2.5437 -2.5218 -2.5218 -2.2046 -2.2046 -2.0936 -2.0936 -1.8398 -1.8398 -0.4940 -0.4940 -0.4314 -0.4314 -0.3247 -0.3247 7.2095 7.2095 7.4997 7.4997 7.5354 7.5354 9.5508 9.5508 k = 0.2679 0.5000 0.2679 ( 2656 PWs) bands (ev): -46.0362 -46.0362 -25.3605 -25.3605 -24.9356 -24.9356 -24.8233 -24.8233 -19.5801 -19.5801 -19.4941 -19.4941 -19.1434 -19.1434 -3.1974 -3.1974 -2.5004 -2.5004 -2.4779 -2.4779 -2.1865 -2.1865 -2.0689 -2.0689 -1.7956 -1.7956 -0.5133 -0.5133 -0.4527 -0.4527 -0.3384 -0.3384 7.1675 7.1675 7.4797 7.4797 7.5157 7.5157 9.4749 9.4749 k = 0.2589 0.5000 0.2589 ( 2652 PWs) bands (ev): -46.0365 -46.0365 -25.3557 -25.3557 -24.9290 -24.9290 -24.8105 -24.8105 -19.6070 -19.6070 -19.5172 -19.5172 -19.1438 -19.1438 -3.1979 -3.1979 -2.4570 -2.4570 -2.4337 -2.4337 -2.1678 -2.1678 -2.0434 -2.0434 -1.7503 -1.7503 -0.5323 -0.5323 -0.4747 -0.4747 -0.3527 -0.3527 7.1250 7.1250 7.4599 7.4599 7.4959 7.4959 9.3986 9.3986 k = 0.2500 0.5000 0.2500 ( 2644 PWs) bands (ev): -46.0368 -46.0368 -25.3511 -25.3511 -24.9222 -24.9222 -24.7976 -24.7976 -19.6341 -19.6341 -19.5404 -19.5404 -19.1443 -19.1443 -3.1985 -3.1985 -2.4136 -2.4136 -2.3891 -2.3891 -2.1484 -2.1484 -2.0173 -2.0173 -1.7039 -1.7039 -0.5510 -0.5510 -0.4974 -0.4974 -0.3675 -0.3675 7.0823 7.0823 7.4401 7.4401 7.4761 7.4761 9.3221 9.3221 k = 0.2411 0.5000 0.2411 ( 2644 PWs) bands (ev): -46.0371 -46.0371 -25.3465 -25.3465 -24.9152 -24.9152 -24.7845 -24.7845 -19.6613 -19.6613 -19.5637 -19.5637 -19.1447 -19.1447 -3.1991 -3.1991 -2.3705 -2.3705 -2.3447 -2.3447 -2.1283 -2.1283 -1.9906 -1.9906 -1.6567 -1.6567 -0.5693 -0.5693 -0.5207 -0.5207 -0.3829 -0.3829 7.0394 7.0394 7.4205 7.4205 7.4562 7.4562 9.2456 9.2456 k = 0.2321 0.5000 0.2321 ( 2644 PWs) bands (ev): -46.0373 -46.0373 -25.3422 -25.3422 -24.9079 -24.9079 -24.7714 -24.7714 -19.6885 -19.6885 -19.5868 -19.5868 -19.1452 -19.1452 -3.1997 -3.1997 -2.3277 -2.3277 -2.3004 -2.3004 -2.1074 -2.1074 -1.9634 -1.9634 -1.6087 -1.6087 -0.5872 -0.5872 -0.5446 -0.5446 -0.3990 -0.3990 6.9964 6.9964 7.4011 7.4011 7.4364 7.4364 9.1693 9.1693 k = 0.2232 0.5000 0.2232 ( 2648 PWs) bands (ev): -46.0376 -46.0376 -25.3380 -25.3380 -24.9005 -24.9005 -24.7583 -24.7583 -19.7157 -19.7157 -19.6099 -19.6099 -19.1456 -19.1456 -3.2004 -3.2004 -2.2854 -2.2854 -2.2565 -2.2565 -2.0858 -2.0858 -1.9356 -1.9356 -1.5600 -1.5600 -0.6048 -0.6048 -0.5687 -0.5687 -0.4156 -0.4156 6.9534 6.9534 7.3820 7.3820 7.4168 7.4168 9.0934 9.0934 k = 0.2143 0.5000 0.2143 ( 2660 PWs) bands (ev): -46.0379 -46.0379 -25.3340 -25.3340 -24.8930 -24.8930 -24.7452 -24.7452 -19.7428 -19.7428 -19.6328 -19.6328 -19.1460 -19.1460 -3.2011 -3.2011 -2.2436 -2.2436 -2.2131 -2.2131 -2.0636 -2.0636 -1.9073 -1.9073 -1.5110 -1.5110 -0.6224 -0.6224 -0.5929 -0.5929 -0.4328 -0.4328 6.9107 6.9107 7.3632 7.3632 7.3973 7.3973 9.0181 9.0181 k = 0.2054 0.5000 0.2054 ( 2656 PWs) bands (ev): -46.0382 -46.0382 -25.3301 -25.3301 -24.8854 -24.8854 -24.7322 -24.7322 -19.7695 -19.7695 -19.6554 -19.6554 -19.1464 -19.1464 -3.2016 -3.2016 -2.2025 -2.2025 -2.1704 -2.1704 -2.0407 -2.0407 -1.8785 -1.8785 -1.4616 -1.4616 -0.6408 -0.6408 -0.6159 -0.6159 -0.4505 -0.4505 6.8682 6.8682 7.3447 7.3447 7.3781 7.3781 8.9437 8.9437 k = 0.1964 0.5000 0.1964 ( 2656 PWs) bands (ev): -46.0384 -46.0384 -25.3264 -25.3264 -24.8776 -24.8776 -24.7192 -24.7192 -19.7959 -19.7959 -19.6777 -19.6777 -19.1468 -19.1468 -3.2022 -3.2022 -2.1622 -2.1622 -2.1285 -2.1285 -2.0170 -2.0170 -1.8494 -1.8494 -1.4121 -1.4121 -0.6616 -0.6616 -0.6362 -0.6362 -0.4688 -0.4688 6.8262 6.8262 7.3267 7.3267 7.3592 7.3592 8.8704 8.8704 k = 0.1875 0.5000 0.1875 ( 2650 PWs) bands (ev): -46.0387 -46.0387 -25.3229 -25.3229 -24.8698 -24.8698 -24.7064 -24.7064 -19.8219 -19.8219 -19.6995 -19.6995 -19.1471 -19.1471 -3.2028 -3.2028 -2.1228 -2.1228 -2.0876 -2.0876 -1.9927 -1.9927 -1.8199 -1.8199 -1.3626 -1.3626 -0.6857 -0.6857 -0.6527 -0.6527 -0.4876 -0.4876 6.7848 6.7848 7.3092 7.3092 7.3407 7.3407 8.7984 8.7984 k = 0.1786 0.5000 0.1786 ( 2662 PWs) bands (ev): -46.0389 -46.0389 -25.3196 -25.3196 -24.8621 -24.8621 -24.6938 -24.6938 -19.8474 -19.8474 -19.7210 -19.7210 -19.1475 -19.1475 -3.2035 -3.2035 -2.0845 -2.0845 -2.0481 -2.0481 -1.9679 -1.9679 -1.7901 -1.7901 -1.3135 -1.3135 -0.7121 -0.7121 -0.6664 -0.6664 -0.5070 -0.5070 6.7440 6.7440 7.2921 7.2921 7.3227 7.3227 8.7278 8.7278 k = 0.1696 0.5000 0.1696 ( 2672 PWs) bands (ev): -46.0392 -46.0392 -25.3165 -25.3165 -24.8543 -24.8543 -24.6815 -24.6815 -19.8724 -19.8724 -19.7419 -19.7419 -19.1478 -19.1478 -3.2041 -3.2041 -2.0473 -2.0473 -2.0100 -2.0100 -1.9423 -1.9423 -1.7601 -1.7601 -1.2648 -1.2648 -0.7400 -0.7400 -0.6780 -0.6780 -0.5268 -0.5268 6.7041 6.7041 7.2756 7.2756 7.3051 7.3051 8.6589 8.6589 k = 0.1607 0.5000 0.1607 ( 2672 PWs) bands (ev): -46.0394 -46.0394 -25.3136 -25.3136 -24.8466 -24.8466 -24.6693 -24.6693 -19.8966 -19.8966 -19.7622 -19.7622 -19.1482 -19.1482 -3.2047 -3.2047 -2.0114 -2.0114 -1.9735 -1.9735 -1.9161 -1.9161 -1.7299 -1.7299 -1.2168 -1.2168 -0.7687 -0.7687 -0.6880 -0.6880 -0.5472 -0.5472 6.6652 6.6652 7.2597 7.2597 7.2881 7.2881 8.5919 8.5919 k = 0.1518 0.5000 0.1518 ( 2660 PWs) bands (ev): -46.0397 -46.0397 -25.3108 -25.3108 -24.8390 -24.8390 -24.6575 -24.6575 -19.9200 -19.9200 -19.7818 -19.7818 -19.1484 -19.1484 -3.2053 -3.2053 -1.9767 -1.9767 -1.9387 -1.9387 -1.8892 -1.8892 -1.6996 -1.6996 -1.1697 -1.1697 -0.7982 -0.7982 -0.6964 -0.6964 -0.5679 -0.5679 6.6274 6.6274 7.2444 7.2444 7.2718 7.2718 8.5271 8.5271 k = 0.1429 0.5000 0.1429 ( 2656 PWs) bands (ev): -46.0399 -46.0399 -25.3082 -25.3082 -24.8316 -24.8316 -24.6461 -24.6461 -19.9426 -19.9426 -19.8007 -19.8007 -19.1487 -19.1487 -3.2058 -3.2058 -1.9435 -1.9435 -1.9057 -1.9057 -1.8619 -1.8619 -1.6692 -1.6692 -1.1238 -1.1238 -0.8282 -0.8282 -0.7034 -0.7034 -0.5890 -0.5890 6.5908 6.5908 7.2298 7.2298 7.2561 7.2561 8.4646 8.4646 k = 0.1339 0.5000 0.1339 ( 2664 PWs) bands (ev): -46.0401 -46.0401 -25.3059 -25.3059 -24.8243 -24.8243 -24.6351 -24.6351 -19.9643 -19.9643 -19.8188 -19.8188 -19.1490 -19.1490 -3.2064 -3.2064 -1.9118 -1.9118 -1.8749 -1.8749 -1.8340 -1.8340 -1.6389 -1.6389 -1.0794 -1.0794 -0.8586 -0.8586 -0.7091 -0.7091 -0.6105 -0.6105 6.5555 6.5555 7.2158 7.2158 7.2411 7.2411 8.4046 8.4046 k = 0.1250 0.5000 0.1250 ( 2664 PWs) bands (ev): -46.0403 -46.0403 -25.3037 -25.3037 -24.8173 -24.8173 -24.6246 -24.6246 -19.9850 -19.9850 -19.8361 -19.8361 -19.1492 -19.1492 -3.2068 -3.2068 -1.8817 -1.8817 -1.8461 -1.8461 -1.8055 -1.8055 -1.6087 -1.6087 -1.0367 -1.0367 -0.8894 -0.8894 -0.7134 -0.7134 -0.6323 -0.6323 6.5218 6.5218 7.2026 7.2026 7.2269 7.2269 8.3473 8.3473 k = 0.1161 0.5000 0.1161 ( 2664 PWs) bands (ev): -46.0405 -46.0405 -25.3016 -25.3016 -24.8106 -24.8106 -24.6146 -24.6146 -20.0046 -20.0046 -19.8524 -19.8524 -19.1495 -19.1495 -3.2073 -3.2073 -1.8532 -1.8532 -1.8195 -1.8195 -1.7766 -1.7766 -1.5787 -1.5787 -0.9964 -0.9964 -0.9199 -0.9199 -0.7164 -0.7164 -0.6542 -0.6542 6.4896 6.4896 7.1901 7.1901 7.2135 7.2135 8.2930 8.2930 k = 0.1071 0.5000 0.1071 ( 2662 PWs) bands (ev): -46.0407 -46.0407 -25.2997 -25.2997 -24.8041 -24.8041 -24.6051 -24.6051 -20.0230 -20.0230 -19.8678 -19.8678 -19.1497 -19.1497 -3.2077 -3.2077 -1.8265 -1.8265 -1.7952 -1.7952 -1.7471 -1.7471 -1.5491 -1.5491 -0.9667 -0.9667 -0.9423 -0.9423 -0.7185 -0.7185 -0.6761 -0.6761 6.4593 6.4593 7.1783 7.1783 7.2010 7.2010 8.2418 8.2418 k = 0.0982 0.5000 0.0982 ( 2658 PWs) bands (ev): -46.0408 -46.0408 -25.2980 -25.2980 -24.7981 -24.7981 -24.5962 -24.5962 -20.0402 -20.0402 -19.8822 -19.8822 -19.1499 -19.1499 -3.2081 -3.2081 -1.8017 -1.8017 -1.7731 -1.7731 -1.7172 -1.7172 -1.5200 -1.5200 -0.9880 -0.9880 -0.9162 -0.9162 -0.7200 -0.7200 -0.6974 -0.6974 6.4308 6.4308 7.1674 7.1674 7.1894 7.1894 8.1940 8.1940 k = 0.0893 0.5000 0.0893 ( 2662 PWs) bands (ev): -46.0410 -46.0410 -25.2965 -25.2965 -24.7924 -24.7924 -24.5879 -24.5879 -20.0562 -20.0562 -19.8955 -19.8955 -19.1501 -19.1501 -3.2086 -3.2086 -1.7787 -1.7787 -1.7533 -1.7533 -1.6869 -1.6869 -1.4915 -1.4915 -1.0194 -1.0194 -0.8829 -0.8829 -0.7261 -0.7261 -0.7130 -0.7130 6.4043 6.4043 7.1573 7.1573 7.1787 7.1787 8.1496 8.1496 k = 0.0804 0.5000 0.0804 ( 2662 PWs) bands (ev): -46.0411 -46.0411 -25.2951 -25.2951 -24.7871 -24.7871 -24.5803 -24.5803 -20.0708 -20.0708 -19.9077 -19.9077 -19.1503 -19.1503 -3.2090 -3.2090 -1.7578 -1.7578 -1.7357 -1.7357 -1.6562 -1.6562 -1.4639 -1.4639 -1.0516 -1.0516 -0.8517 -0.8517 -0.7446 -0.7446 -0.7151 -0.7151 6.3799 6.3799 7.1480 7.1480 7.1690 7.1690 8.1089 8.1089 k = 0.0714 0.5000 0.0714 ( 2662 PWs) bands (ev): -46.0413 -46.0413 -25.2939 -25.2939 -24.7823 -24.7823 -24.5734 -24.5734 -20.0841 -20.0841 -19.9187 -19.9187 -19.1504 -19.1504 -3.2093 -3.2093 -1.7388 -1.7388 -1.7202 -1.7202 -1.6252 -1.6252 -1.4373 -1.4373 -1.0842 -1.0842 -0.8234 -0.8234 -0.7652 -0.7652 -0.7137 -0.7137 6.3577 6.3577 7.1396 7.1396 7.1603 7.1603 8.0720 8.0720 k = 0.0625 0.5000 0.0625 ( 2660 PWs) bands (ev): -46.0414 -46.0414 -25.2929 -25.2929 -24.7780 -24.7780 -24.5673 -24.5673 -20.0959 -20.0959 -19.9285 -19.9285 -19.1505 -19.1505 -3.2096 -3.2096 -1.7220 -1.7220 -1.7067 -1.7067 -1.5940 -1.5940 -1.4121 -1.4121 -1.1168 -1.1168 -0.7989 -0.7989 -0.7848 -0.7848 -0.7112 -0.7112 6.3379 6.3379 7.1321 7.1321 7.1526 7.1526 8.0391 8.0391 k = 0.0536 0.5000 0.0536 ( 2672 PWs) bands (ev): -46.0415 -46.0415 -25.2920 -25.2920 -24.7743 -24.7743 -24.5619 -24.5619 -20.1062 -20.1062 -19.9372 -19.9372 -19.1507 -19.1507 -3.2100 -3.2100 -1.7074 -1.7074 -1.6954 -1.6954 -1.5625 -1.5625 -1.3888 -1.3888 -1.1494 -1.1494 -0.8055 -0.8055 -0.7759 -0.7759 -0.7080 -0.7080 6.3205 6.3205 7.1256 7.1256 7.1458 7.1458 8.0103 8.0103 k = 0.0446 0.5000 0.0446 ( 2672 PWs) bands (ev): -46.0416 -46.0416 -25.2912 -25.2912 -24.7710 -24.7710 -24.5573 -24.5573 -20.1151 -20.1151 -19.9445 -19.9445 -19.1508 -19.1508 -3.2102 -3.2102 -1.6950 -1.6950 -1.6858 -1.6858 -1.5310 -1.5310 -1.3676 -1.3676 -1.1818 -1.1818 -0.8232 -0.8232 -0.7583 -0.7583 -0.7041 -0.7041 6.3057 6.3057 7.1200 7.1200 7.1401 7.1401 7.9857 7.9857 k = 0.0357 0.5000 0.0357 ( 2666 PWs) bands (ev): -46.0416 -46.0416 -25.2906 -25.2906 -24.7683 -24.7683 -24.5534 -24.5534 -20.1223 -20.1223 -19.9505 -19.9505 -19.1509 -19.1509 -3.2103 -3.2103 -1.6849 -1.6849 -1.6780 -1.6780 -1.4997 -1.4997 -1.3493 -1.3493 -1.2135 -1.2135 -0.8390 -0.8390 -0.7446 -0.7446 -0.6996 -0.6996 6.2934 6.2934 7.1154 7.1154 7.1355 7.1355 7.9655 7.9655 k = 0.0268 0.5000 0.0268 ( 2668 PWs) bands (ev): -46.0417 -46.0417 -25.2901 -25.2901 -24.7662 -24.7662 -24.5505 -24.5505 -20.1280 -20.1280 -19.9553 -19.9553 -19.1509 -19.1509 -3.2104 -3.2104 -1.6772 -1.6772 -1.6718 -1.6718 -1.4690 -1.4690 -1.3347 -1.3347 -1.2440 -1.2440 -0.8522 -0.8522 -0.7349 -0.7349 -0.6949 -0.6949 6.2838 6.2838 7.1118 7.1118 7.1318 7.1318 7.9496 7.9496 k = 0.0179 0.5000 0.0179 ( 2666 PWs) bands (ev): -46.0417 -46.0417 -25.2897 -25.2897 -24.7647 -24.7647 -24.5483 -24.5483 -20.1320 -20.1320 -19.9586 -19.9586 -19.1510 -19.1510 -3.2105 -3.2105 -1.6719 -1.6719 -1.6673 -1.6673 -1.4400 -1.4400 -1.3256 -1.3256 -1.2709 -1.2709 -0.8623 -0.8623 -0.7287 -0.7287 -0.6906 -0.6906 6.2769 6.2769 7.1092 7.1092 7.1293 7.1293 7.9382 7.9382 k = 0.0089 0.5000 0.0089 ( 2666 PWs) bands (ev): -46.0417 -46.0417 -25.2895 -25.2895 -24.7638 -24.7638 -24.5470 -24.5470 -20.1345 -20.1345 -19.9607 -19.9607 -19.1510 -19.1510 -3.2106 -3.2106 -1.6689 -1.6689 -1.6644 -1.6644 -1.4155 -1.4155 -1.3252 -1.3252 -1.2888 -1.2888 -0.8686 -0.8686 -0.7253 -0.7253 -0.6876 -0.6876 6.2727 6.2727 7.1077 7.1077 7.1277 7.1277 7.9314 7.9314 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -46.0418 -46.0418 -25.2895 -25.2895 -24.7635 -24.7635 -24.5466 -24.5466 -20.1353 -20.1353 -19.9613 -19.9613 -19.1510 -19.1510 -3.2106 -3.2106 -1.6679 -1.6679 -1.6634 -1.6634 -1.4043 -1.4043 -1.3293 -1.3293 -1.2935 -1.2935 -0.8708 -0.8708 -0.7243 -0.7243 -0.6865 -0.6865 6.2713 6.2713 7.1071 7.1071 7.1272 7.1272 7.9291 7.9291 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -46.0368 -46.0368 -25.3833 -25.3833 -25.0196 -25.0196 -24.6381 -24.6381 -20.0426 -20.0426 -19.1745 -19.1745 -19.1180 -19.1180 -3.2265 -3.2265 -3.1702 -3.1702 -2.4732 -2.4732 -1.4442 -1.4442 -1.2900 -1.2900 -1.2890 -1.2890 -1.1304 -1.1304 -1.0926 -1.0926 -0.1706 -0.1706 7.1450 7.1450 7.1593 7.1593 7.7831 7.7831 8.6012 8.6012 k = 0.5000 0.5000 0.0125 ( 2680 PWs) bands (ev): -46.0368 -46.0368 -25.3834 -25.3834 -25.0196 -25.0196 -24.6389 -24.6389 -20.0411 -20.0411 -19.1745 -19.1745 -19.1179 -19.1179 -3.2264 -3.2264 -3.1702 -3.1702 -2.4731 -2.4731 -1.4473 -1.4473 -1.3022 -1.3022 -1.2993 -1.2993 -1.1185 -1.1185 -1.0826 -1.0826 -0.1706 -0.1706 7.1459 7.1459 7.1603 7.1603 7.7831 7.7831 8.6048 8.6048 k = 0.5000 0.5000 0.0250 ( 2676 PWs) bands (ev): -46.0368 -46.0368 -25.3835 -25.3835 -25.0196 -25.0196 -24.6411 -24.6411 -20.0368 -20.0368 -19.1745 -19.1745 -19.1179 -19.1179 -3.2264 -3.2264 -3.1702 -3.1702 -2.4729 -2.4729 -1.4566 -1.4566 -1.3315 -1.3315 -1.3254 -1.3254 -1.0898 -1.0898 -1.0572 -1.0572 -0.1705 -0.1705 7.1488 7.1488 7.1632 7.1632 7.7833 7.7833 8.6156 8.6156 k = 0.5000 0.5000 0.0375 ( 2668 PWs) bands (ev): -46.0367 -46.0367 -25.3838 -25.3838 -25.0195 -25.0195 -24.6447 -24.6447 -20.0296 -20.0296 -19.1744 -19.1744 -19.1179 -19.1179 -3.2262 -3.2262 -3.1701 -3.1701 -2.4724 -2.4724 -1.4720 -1.4720 -1.3687 -1.3687 -1.3603 -1.3603 -1.0535 -1.0535 -1.0236 -1.0236 -0.1705 -0.1705 7.1535 7.1535 7.1680 7.1680 7.7836 7.7836 8.6334 8.6334 k = 0.5000 0.5000 0.0500 ( 2668 PWs) bands (ev): -46.0367 -46.0367 -25.3842 -25.3842 -25.0195 -25.0195 -24.6497 -24.6497 -20.0196 -20.0196 -19.1744 -19.1744 -19.1178 -19.1178 -3.2260 -3.2260 -3.1700 -3.1700 -2.4719 -2.4719 -1.4935 -1.4935 -1.4094 -1.4094 -1.3996 -1.3996 -1.0143 -1.0143 -0.9862 -0.9862 -0.1704 -0.1704 7.1601 7.1601 7.1746 7.1746 7.7840 7.7840 8.6582 8.6582 k = 0.5000 0.5000 0.0625 ( 2668 PWs) bands (ev): -46.0366 -46.0366 -25.3847 -25.3847 -25.0194 -25.0194 -24.6561 -24.6561 -20.0068 -20.0068 -19.1743 -19.1743 -19.1178 -19.1178 -3.2258 -3.2258 -3.1699 -3.1699 -2.4711 -2.4711 -1.5207 -1.5207 -1.4517 -1.4517 -1.4412 -1.4412 -0.9739 -0.9739 -0.9470 -0.9470 -0.1704 -0.1704 7.1686 7.1686 7.1831 7.1831 7.7846 7.7846 8.6897 8.6897 k = 0.5000 0.5000 0.0750 ( 2668 PWs) bands (ev): -46.0365 -46.0365 -25.3853 -25.3853 -25.0193 -25.0193 -24.6638 -24.6638 -19.9914 -19.9914 -19.1742 -19.1742 -19.1177 -19.1177 -3.2256 -3.2256 -3.1698 -3.1698 -2.4703 -2.4703 -1.5534 -1.5534 -1.4947 -1.4947 -1.4839 -1.4839 -0.9331 -0.9331 -0.9071 -0.9071 -0.1703 -0.1703 7.1789 7.1789 7.1934 7.1934 7.7852 7.7852 8.7276 8.7276 k = 0.5000 0.5000 0.0875 ( 2668 PWs) bands (ev): -46.0364 -46.0364 -25.3860 -25.3860 -25.0192 -25.0192 -24.6727 -24.6727 -19.9735 -19.9735 -19.1740 -19.1740 -19.1176 -19.1176 -3.2252 -3.2252 -3.1699 -3.1699 -2.4693 -2.4693 -1.5911 -1.5911 -1.5382 -1.5382 -1.5272 -1.5272 -0.8925 -0.8925 -0.8672 -0.8672 -0.1702 -0.1702 7.1908 7.1908 7.2055 7.2055 7.7860 7.7860 8.7717 8.7717 k = 0.5000 0.5000 0.1000 ( 2668 PWs) bands (ev): -46.0363 -46.0363 -25.3869 -25.3869 -25.0191 -25.0191 -24.6828 -24.6828 -19.9532 -19.9532 -19.1739 -19.1739 -19.1175 -19.1175 -3.2249 -3.2249 -3.1697 -3.1697 -2.4681 -2.4681 -1.6334 -1.6334 -1.5819 -1.5819 -1.5707 -1.5707 -0.8524 -0.8524 -0.8275 -0.8275 -0.1701 -0.1701 7.2045 7.2045 7.2193 7.2193 7.7869 7.7869 8.8216 8.8216 k = 0.5000 0.5000 0.1125 ( 2660 PWs) bands (ev): -46.0362 -46.0362 -25.3878 -25.3878 -25.0189 -25.0189 -24.6938 -24.6938 -19.9307 -19.9307 -19.1737 -19.1737 -19.1174 -19.1174 -3.2245 -3.2245 -3.1695 -3.1695 -2.4668 -2.4668 -1.6798 -1.6798 -1.6258 -1.6258 -1.6141 -1.6141 -0.8128 -0.8128 -0.7883 -0.7883 -0.1699 -0.1699 7.2199 7.2199 7.2347 7.2347 7.7879 7.7879 8.8768 8.8768 k = 0.5000 0.5000 0.1250 ( 2668 PWs) bands (ev): -46.0361 -46.0361 -25.3890 -25.3890 -25.0188 -25.0188 -24.7059 -24.7059 -19.9061 -19.9061 -19.1735 -19.1735 -19.1173 -19.1173 -3.2242 -3.2242 -3.1693 -3.1693 -2.4654 -2.4654 -1.7301 -1.7301 -1.6698 -1.6698 -1.6574 -1.6574 -0.7740 -0.7740 -0.7498 -0.7498 -0.1698 -0.1698 7.2367 7.2367 7.2517 7.2517 7.7890 7.7890 8.9370 8.9370 k = 0.5000 0.5000 0.1375 ( 2668 PWs) bands (ev): -46.0359 -46.0359 -25.3902 -25.3902 -25.0186 -25.0186 -24.7187 -24.7187 -19.8795 -19.8795 -19.1733 -19.1733 -19.1171 -19.1171 -3.2237 -3.2237 -3.1691 -3.1691 -2.4639 -2.4639 -1.7840 -1.7840 -1.7133 -1.7133 -1.7002 -1.7002 -0.7361 -0.7361 -0.7121 -0.7121 -0.1696 -0.1696 7.2550 7.2550 7.2701 7.2701 7.7901 7.7901 9.0016 9.0016 k = 0.5000 0.5000 0.1500 ( 2652 PWs) bands (ev): -46.0358 -46.0358 -25.3915 -25.3915 -25.0184 -25.0184 -24.7322 -24.7322 -19.8512 -19.8512 -19.1730 -19.1730 -19.1170 -19.1170 -3.2232 -3.2232 -3.1687 -3.1687 -2.4622 -2.4622 -1.8411 -1.8411 -1.7562 -1.7562 -1.7425 -1.7425 -0.6991 -0.6991 -0.6752 -0.6752 -0.1694 -0.1694 7.2747 7.2747 7.2899 7.2899 7.7914 7.7914 9.0704 9.0704 k = 0.5000 0.5000 0.1625 ( 2644 PWs) bands (ev): -46.0356 -46.0356 -25.3930 -25.3930 -25.0182 -25.0182 -24.7462 -24.7462 -19.8213 -19.8213 -19.1727 -19.1727 -19.1168 -19.1168 -3.2227 -3.2227 -3.1682 -3.1682 -2.4604 -2.4604 -1.9011 -1.9011 -1.7984 -1.7984 -1.7841 -1.7841 -0.6631 -0.6631 -0.6394 -0.6394 -0.1692 -0.1692 7.2957 7.2957 7.3110 7.3110 7.7928 7.7928 9.1426 9.1426 k = 0.5000 0.5000 0.1750 ( 2656 PWs) bands (ev): -46.0354 -46.0354 -25.3947 -25.3947 -25.0180 -25.0180 -24.7609 -24.7609 -19.7900 -19.7900 -19.1725 -19.1725 -19.1166 -19.1166 -3.2222 -3.2222 -3.1680 -3.1680 -2.4587 -2.4587 -1.9639 -1.9639 -1.8398 -1.8398 -1.8251 -1.8251 -0.6282 -0.6282 -0.6047 -0.6047 -0.1690 -0.1690 7.3178 7.3178 7.3332 7.3332 7.7942 7.7942 9.2178 9.2178 k = 0.5000 0.5000 0.1875 ( 2656 PWs) bands (ev): -46.0353 -46.0353 -25.3965 -25.3965 -25.0178 -25.0178 -24.7757 -24.7757 -19.7576 -19.7576 -19.1721 -19.1721 -19.1165 -19.1165 -3.2217 -3.2217 -3.1678 -3.1678 -2.4568 -2.4568 -2.0284 -2.0284 -1.8802 -1.8802 -1.8652 -1.8652 -0.5945 -0.5945 -0.5710 -0.5710 -0.1688 -0.1688 7.3409 7.3409 7.3565 7.3565 7.7957 7.7957 9.2956 9.2956 k = 0.5000 0.5000 0.2000 ( 2656 PWs) bands (ev): -46.0351 -46.0351 -25.3984 -25.3984 -25.0176 -25.0176 -24.7909 -24.7909 -19.7243 -19.7243 -19.1718 -19.1718 -19.1163 -19.1163 -3.2211 -3.2211 -3.1675 -3.1675 -2.4549 -2.4549 -2.0945 -2.0945 -1.9196 -1.9196 -1.9043 -1.9043 -0.5619 -0.5619 -0.5385 -0.5385 -0.1686 -0.1686 7.3650 7.3650 7.3807 7.3807 7.7973 7.7973 9.3755 9.3755 k = 0.5000 0.5000 0.2125 ( 2648 PWs) bands (ev): -46.0349 -46.0349 -25.4005 -25.4005 -25.0173 -25.0173 -24.8061 -24.8061 -19.6902 -19.6902 -19.1714 -19.1714 -19.1161 -19.1161 -3.2204 -3.2204 -3.1672 -3.1672 -2.4529 -2.4529 -2.1616 -2.1616 -1.9578 -1.9578 -1.9424 -1.9424 -0.5306 -0.5306 -0.5073 -0.5073 -0.1683 -0.1683 7.3898 7.3898 7.4057 7.4057 7.7989 7.7989 9.4569 9.4569 k = 0.5000 0.5000 0.2250 ( 2648 PWs) bands (ev): -46.0347 -46.0347 -25.4027 -25.4027 -25.0171 -25.0171 -24.8213 -24.8213 -19.6556 -19.6556 -19.1710 -19.1710 -19.1159 -19.1159 -3.2199 -3.2199 -3.1670 -3.1670 -2.4508 -2.4508 -2.2295 -2.2295 -1.9951 -1.9951 -1.9795 -1.9795 -0.5005 -0.5005 -0.4773 -0.4773 -0.1681 -0.1681 7.4152 7.4152 7.4312 7.4312 7.8005 7.8005 9.5393 9.5393 k = 0.5000 0.5000 0.2375 ( 2652 PWs) bands (ev): -46.0345 -46.0345 -25.4051 -25.4051 -25.0169 -25.0169 -24.8364 -24.8364 -19.6208 -19.6208 -19.1706 -19.1706 -19.1158 -19.1158 -3.2193 -3.2193 -3.1667 -3.1667 -2.4488 -2.4488 -2.2976 -2.2976 -2.0311 -2.0311 -2.0154 -2.0154 -0.4718 -0.4718 -0.4485 -0.4485 -0.1678 -0.1678 7.4411 7.4411 7.4573 7.4573 7.8022 7.8022 9.6221 9.6221 k = 0.5000 0.5000 0.2500 ( 2652 PWs) bands (ev): -46.0343 -46.0343 -25.4075 -25.4075 -25.0167 -25.0167 -24.8513 -24.8513 -19.5859 -19.5859 -19.1701 -19.1701 -19.1156 -19.1156 -3.2188 -3.2188 -3.1664 -3.1664 -2.4467 -2.4467 -2.3654 -2.3654 -2.0659 -2.0659 -2.0501 -2.0501 -0.4443 -0.4443 -0.4211 -0.4211 -0.1676 -0.1676 7.4674 7.4674 7.4837 7.4837 7.8039 7.8039 9.7050 9.7050 k = 0.5000 0.5000 0.2625 ( 2652 PWs) bands (ev): -46.0341 -46.0341 -25.4102 -25.4102 -25.0165 -25.0165 -24.8659 -24.8659 -19.5511 -19.5511 -19.1696 -19.1696 -19.1154 -19.1154 -3.2183 -3.2183 -3.1661 -3.1661 -2.4447 -2.4447 -2.4327 -2.4327 -2.0993 -2.0993 -2.0835 -2.0835 -0.4182 -0.4182 -0.3950 -0.3950 -0.1673 -0.1673 7.4938 7.4938 7.5102 7.5102 7.8057 7.8057 9.7874 9.7874 k = 0.5000 0.5000 0.2750 ( 2652 PWs) bands (ev): -46.0339 -46.0339 -25.4129 -25.4129 -25.0162 -25.0162 -24.8801 -24.8801 -19.5167 -19.5167 -19.1690 -19.1690 -19.1152 -19.1152 -3.2178 -3.2178 -3.1658 -3.1658 -2.4990 -2.4990 -2.4426 -2.4426 -2.1315 -2.1315 -2.1155 -2.1155 -0.3935 -0.3935 -0.3702 -0.3702 -0.1670 -0.1670 7.5202 7.5202 7.5368 7.5368 7.8075 7.8075 9.8688 9.8688 k = 0.5000 0.5000 0.2875 ( 2652 PWs) bands (ev): -46.0337 -46.0337 -25.4157 -25.4157 -25.0160 -25.0160 -24.8939 -24.8939 -19.4830 -19.4830 -19.1683 -19.1683 -19.1150 -19.1150 -3.2173 -3.2173 -3.1656 -3.1656 -2.5639 -2.5639 -2.4406 -2.4406 -2.1621 -2.1621 -2.1461 -2.1461 -0.3701 -0.3701 -0.3468 -0.3468 -0.1667 -0.1667 7.5464 7.5464 7.5631 7.5631 7.8092 7.8092 9.9488 9.9488 k = 0.5000 0.5000 0.3000 ( 2660 PWs) bands (ev): -46.0335 -46.0335 -25.4186 -25.4186 -25.0158 -25.0158 -24.9071 -24.9071 -19.4500 -19.4500 -19.1675 -19.1675 -19.1149 -19.1149 -3.2169 -3.2169 -3.1653 -3.1653 -2.6273 -2.6273 -2.4386 -2.4386 -2.1913 -2.1913 -2.1753 -2.1753 -0.3481 -0.3481 -0.3247 -0.3247 -0.1664 -0.1664 7.5724 7.5724 7.5891 7.5891 7.8110 7.8110 10.0268 10.0268 k = 0.5000 0.5000 0.3125 ( 2644 PWs) bands (ev): -46.0334 -46.0334 -25.4215 -25.4215 -25.0156 -25.0156 -24.9196 -24.9196 -19.4180 -19.4180 -19.1666 -19.1666 -19.1147 -19.1147 -3.2163 -3.2163 -3.1649 -3.1649 -2.6882 -2.6882 -2.4367 -2.4367 -2.2190 -2.2190 -2.2028 -2.2028 -0.3274 -0.3274 -0.3039 -0.3039 -0.1660 -0.1660 7.5978 7.5978 7.6146 7.6146 7.8127 7.8127 10.1027 10.1027 k = 0.5000 0.5000 0.3250 ( 2644 PWs) bands (ev): -46.0332 -46.0332 -25.4245 -25.4245 -25.0153 -25.0153 -24.9315 -24.9315 -19.3873 -19.3873 -19.1655 -19.1655 -19.1145 -19.1145 -3.2160 -3.2160 -3.1646 -3.1646 -2.7469 -2.7469 -2.4348 -2.4348 -2.2451 -2.2451 -2.2289 -2.2289 -0.3082 -0.3082 -0.2846 -0.2846 -0.1656 -0.1656 7.6225 7.6225 7.6394 7.6394 7.8144 7.8144 10.1758 10.1758 k = 0.5000 0.5000 0.3375 ( 2640 PWs) bands (ev): -46.0330 -46.0330 -25.4275 -25.4275 -25.0151 -25.0151 -24.9427 -24.9427 -19.3582 -19.3582 -19.1642 -19.1642 -19.1143 -19.1143 -3.2158 -3.2158 -3.1644 -3.1644 -2.8028 -2.8028 -2.4331 -2.4331 -2.2696 -2.2696 -2.2533 -2.2533 -0.2904 -0.2904 -0.2666 -0.2666 -0.1652 -0.1652 7.6464 7.6464 7.6633 7.6633 7.8161 7.8161 10.2458 10.2458 k = 0.5000 0.5000 0.3500 ( 2640 PWs) bands (ev): -46.0328 -46.0328 -25.4305 -25.4305 -25.0150 -25.0150 -24.9531 -24.9531 -19.3309 -19.3309 -19.1626 -19.1626 -19.1142 -19.1142 -3.2157 -3.2157 -3.1641 -3.1641 -2.8556 -2.8556 -2.4314 -2.4314 -2.2925 -2.2925 -2.2761 -2.2761 -0.2740 -0.2740 -0.2500 -0.2500 -0.1648 -0.1648 7.6692 7.6692 7.6861 7.6861 7.8178 7.8178 10.3123 10.3123 k = 0.5000 0.5000 0.3625 ( 2644 PWs) bands (ev): -46.0327 -46.0327 -25.4334 -25.4334 -25.0148 -25.0148 -24.9628 -24.9628 -19.3056 -19.3056 -19.1606 -19.1606 -19.1140 -19.1140 -3.2158 -3.2158 -3.1639 -3.1639 -2.9051 -2.9051 -2.4299 -2.4299 -2.3136 -2.3136 -2.2971 -2.2971 -0.2591 -0.2591 -0.2347 -0.2347 -0.1643 -0.1643 7.6910 7.6910 7.7077 7.7077 7.8195 7.8195 10.3748 10.3748 k = 0.5000 0.5000 0.3750 ( 2628 PWs) bands (ev): -46.0326 -46.0326 -25.4361 -25.4361 -25.0146 -25.0146 -24.9716 -24.9716 -19.2826 -19.2826 -19.1580 -19.1580 -19.1139 -19.1139 -3.2159 -3.2159 -3.1634 -3.1634 -2.9509 -2.9509 -2.4283 -2.4283 -2.3331 -2.3331 -2.3164 -2.3164 -0.2455 -0.2455 -0.2208 -0.2208 -0.1637 -0.1637 7.7114 7.7114 7.7279 7.7279 7.8212 7.8212 10.4332 10.4332 k = 0.5000 0.5000 0.3875 ( 2628 PWs) bands (ev): -46.0324 -46.0324 -25.4388 -25.4388 -25.0144 -25.0144 -24.9796 -24.9796 -19.2624 -19.2624 -19.1547 -19.1547 -19.1138 -19.1138 -3.2164 -3.2164 -3.1632 -3.1632 -2.9929 -2.9929 -2.4271 -2.4271 -2.3508 -2.3508 -2.3339 -2.3339 -0.2335 -0.2335 -0.2083 -0.2083 -0.1630 -0.1630 7.7303 7.7303 7.7465 7.7465 7.8229 7.8229 10.4871 10.4871 k = 0.5000 0.5000 0.4000 ( 2620 PWs) bands (ev): -46.0323 -46.0323 -25.4414 -25.4414 -25.0143 -25.0143 -24.9868 -24.9868 -19.2451 -19.2451 -19.1505 -19.1505 -19.1136 -19.1136 -3.2172 -3.2172 -3.1631 -3.1631 -3.0306 -3.0306 -2.4260 -2.4260 -2.3666 -2.3666 -2.3494 -2.3494 -0.2229 -0.2229 -0.1970 -0.1970 -0.1622 -0.1622 7.7476 7.7476 7.7632 7.7632 7.8247 7.8247 10.5361 10.5361 k = 0.5000 0.5000 0.4125 ( 2636 PWs) bands (ev): -46.0322 -46.0322 -25.4437 -25.4437 -25.0142 -25.0142 -24.9931 -24.9931 -19.2310 -19.2310 -19.1454 -19.1454 -19.1136 -19.1136 -3.2184 -3.2184 -3.1630 -3.1630 -3.0639 -3.0639 -2.4253 -2.4253 -2.3807 -2.3807 -2.3632 -2.3632 -0.2138 -0.2138 -0.1872 -0.1872 -0.1614 -0.1614 7.7632 7.7632 7.7780 7.7780 7.8267 7.8267 10.5799 10.5799 k = 0.5000 0.5000 0.4250 ( 2636 PWs) bands (ev): -46.0321 -46.0321 -25.4458 -25.4458 -25.0140 -25.0140 -24.9987 -24.9987 -19.2201 -19.2201 -19.1394 -19.1394 -19.1135 -19.1135 -3.2201 -3.2201 -3.1629 -3.1629 -3.0924 -3.0924 -2.4248 -2.4248 -2.3930 -2.3930 -2.3749 -2.3749 -0.2061 -0.2061 -0.1787 -0.1787 -0.1603 -0.1603 7.7770 7.7770 7.7904 7.7904 7.8291 7.8291 10.6185 10.6185 k = 0.5000 0.5000 0.4375 ( 2624 PWs) bands (ev): -46.0320 -46.0320 -25.4476 -25.4476 -25.0139 -25.0139 -25.0032 -25.0032 -19.2120 -19.2120 -19.1330 -19.1330 -19.1134 -19.1134 -3.2224 -3.2224 -3.1627 -3.1627 -3.1159 -3.1159 -2.4246 -2.4246 -2.4033 -2.4033 -2.3845 -2.3845 -0.1999 -0.1999 -0.1714 -0.1714 -0.1592 -0.1592 7.7888 7.7888 7.8002 7.8002 7.8319 7.8319 10.6513 10.6513 k = 0.5000 0.5000 0.4500 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4491 -25.4491 -25.0138 -25.0138 -25.0070 -25.0070 -19.2063 -19.2063 -19.1266 -19.1266 -19.1133 -19.1133 -3.2253 -3.2253 -3.1626 -3.1626 -3.1339 -3.1339 -2.4248 -2.4248 -2.4118 -2.4118 -2.3921 -2.3921 -0.1951 -0.1951 -0.1655 -0.1655 -0.1580 -0.1580 7.7987 7.7987 7.8072 7.8072 7.8354 7.8354 10.6789 10.6789 k = 0.5000 0.5000 0.4625 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4504 -25.4504 -25.0138 -25.0138 -25.0099 -25.0099 -19.2025 -19.2025 -19.1211 -19.1211 -19.1132 -19.1132 -3.2286 -3.2286 -3.1625 -3.1625 -3.1472 -3.1472 -2.4253 -2.4253 -2.4184 -2.4184 -2.3976 -2.3976 -0.1916 -0.1916 -0.1609 -0.1609 -0.1568 -0.1568 7.8064 7.8064 7.8118 7.8118 7.8391 7.8391 10.7003 10.7003 k = 0.5000 0.5000 0.4750 ( 2608 PWs) bands (ev): -46.0319 -46.0319 -25.4513 -25.4513 -25.0137 -25.0137 -25.0120 -25.0120 -19.2000 -19.2000 -19.1168 -19.1168 -19.1132 -19.1132 -3.2318 -3.2318 -3.1625 -3.1625 -3.1560 -3.1560 -2.4261 -2.4261 -2.4232 -2.4232 -2.4012 -2.4012 -0.1892 -0.1892 -0.1576 -0.1576 -0.1559 -0.1559 7.8119 7.8119 7.8145 7.8145 7.8423 7.8423 10.7156 10.7156 k = 0.5000 0.5000 0.4875 ( 2608 PWs) bands (ev): -46.0318 -46.0318 -25.4518 -25.4518 -25.0137 -25.0137 -25.0133 -25.0133 -19.1987 -19.1987 -19.1141 -19.1141 -19.1132 -19.1132 -3.2341 -3.2341 -3.1624 -3.1624 -3.1608 -3.1608 -2.4267 -2.4267 -2.4260 -2.4260 -2.4032 -2.4032 -0.1879 -0.1879 -0.1557 -0.1557 -0.1552 -0.1552 7.8152 7.8152 7.8159 7.8159 7.8445 7.8445 10.7251 10.7278 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -46.0318 -46.0318 -25.4520 -25.4520 -25.0137 -25.0137 -25.0137 -25.0137 -19.1983 -19.1983 -19.1132 -19.1132 -19.1132 -19.1132 -3.2349 -3.2349 -3.1624 -3.1624 -3.1624 -3.1624 -2.4270 -2.4270 -2.4270 -2.4270 -2.4038 -2.4038 -0.1874 -0.1874 -0.1550 -0.1550 -0.1550 -0.1550 7.8164 7.8164 7.8164 7.8164 7.8453 7.8453 10.7279 10.7279 Writing output data file ScF3.save init_run : 0.18s CPU 0.42s WALL ( 1 calls) electrons : 57.56s CPU 59.42s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.07s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 57.56s CPU 59.42s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 307 calls) cegterg : 53.08s CPU 53.99s WALL ( 335 calls) Called by sum_band: Called by *egterg: h_psi : 24.71s CPU 25.63s WALL ( 5703 calls) s_psi : 1.10s CPU 1.10s WALL ( 5703 calls) g_psi : 0.12s CPU 0.10s WALL ( 5061 calls) cdiaghg : 25.08s CPU 25.16s WALL ( 5368 calls) cegterg:over : 2.09s CPU 2.09s WALL ( 5061 calls) cegterg:upda : 1.39s CPU 1.45s WALL ( 5061 calls) cegterg:last : 0.91s CPU 0.97s WALL ( 949 calls) cdiaghg:chol : 1.29s CPU 1.29s WALL ( 5368 calls) cdiaghg:inve : 0.58s CPU 0.70s WALL ( 5368 calls) cdiaghg:para : 1.38s CPU 1.46s WALL ( 10736 calls) Called by h_psi: h_psi:vloc : 21.93s CPU 22.73s WALL ( 5703 calls) h_psi:vnl : 2.74s CPU 2.84s WALL ( 5703 calls) add_vuspsi : 1.38s CPU 1.40s WALL ( 5703 calls) General routines calbec : 1.35s CPU 1.43s WALL ( 5703 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 20.12s CPU 20.85s WALL ( 484756 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.12s WALL ( 614 calls) Parallel routines fft_scatter : 9.84s CPU 10.17s WALL ( 484779 calls) PWSCF : 1m 6.75s CPU 1m18.24s WALL This run was terminated on: 17:50:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=