Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:47:53 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: ./BaB6.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 46 24 7 1438 546 93 Max 47 25 8 1443 563 96 Sum 1685 885 277 51867 20005 3407 bravais-lattice index = 14 lattice parameter (alat) = 8.0654 a.u. unit-cell volume = 524.6501 (a.u.)^3 number of atoms/cell = 7 number of atomic types = 2 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 325.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.065351 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) B 3.00 10.81100 B( 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= 287 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0034843 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0034843 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0034843 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0034843 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0034843 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0034843 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0034843 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0034843 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0034843 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0034843 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0034843 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0034843 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0034843 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0034843 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0034843 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0034843 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0034843 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0034843 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0034843 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0034843 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0034843 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0034843 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0034843 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0034843 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0034843 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0034843 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0034843 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0034843 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0034843 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0034843 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0034843 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0034843 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0034843 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0034843 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0034843 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0034843 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034843 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034843 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0034843 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0034843 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0034843 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0034843 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0034843 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0034843 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0034843 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0034843 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0034843 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0034843 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0034843 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0034843 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0034843 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0034843 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0034843 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0034843 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0034843 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0034843 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0034843 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0034843 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0034843 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0034843 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0034843 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0034843 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0034843 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0034843 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0034843 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0034843 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0034843 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0034843 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0034843 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0034843 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0034843 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0034843 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0034843 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0034843 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034843 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034843 k( 78) = ( 0.4905660 0.4905660 -0.0000000), wk = 0.0034843 k( 79) = ( 0.4811321 0.4811321 -0.0000000), wk = 0.0034843 k( 80) = ( 0.4716981 0.4716981 -0.0000000), wk = 0.0034843 k( 81) = ( 0.4622641 0.4622641 -0.0000000), wk = 0.0034843 k( 82) = ( 0.4528302 0.4528302 -0.0000000), wk = 0.0034843 k( 83) = ( 0.4433962 0.4433962 -0.0000000), wk = 0.0034843 k( 84) = ( 0.4339623 0.4339623 -0.0000000), wk = 0.0034843 k( 85) = ( 0.4245283 0.4245283 -0.0000000), wk = 0.0034843 k( 86) = ( 0.4150943 0.4150943 -0.0000000), wk = 0.0034843 k( 87) = ( 0.4056604 0.4056604 -0.0000000), wk = 0.0034843 k( 88) = ( 0.3962264 0.3962264 -0.0000000), wk = 0.0034843 k( 89) = ( 0.3867925 0.3867924 -0.0000000), wk = 0.0034843 k( 90) = ( 0.3773585 0.3773585 -0.0000000), wk = 0.0034843 k( 91) = ( 0.3679245 0.3679245 -0.0000000), wk = 0.0034843 k( 92) = ( 0.3584906 0.3584906 -0.0000000), wk = 0.0034843 k( 93) = ( 0.3490566 0.3490566 -0.0000000), wk = 0.0034843 k( 94) = ( 0.3396226 0.3396226 -0.0000000), wk = 0.0034843 k( 95) = ( 0.3301887 0.3301887 -0.0000000), wk = 0.0034843 k( 96) = ( 0.3207547 0.3207547 -0.0000000), wk = 0.0034843 k( 97) = ( 0.3113207 0.3113207 -0.0000000), wk = 0.0034843 k( 98) = ( 0.3018868 0.3018868 -0.0000000), wk = 0.0034843 k( 99) = ( 0.2924528 0.2924528 -0.0000000), wk = 0.0034843 k( 100) = ( 0.2830189 0.2830189 -0.0000000), wk = 0.0034843 k( 101) = ( 0.2735849 0.2735849 -0.0000000), wk = 0.0034843 k( 102) = ( 0.2641509 0.2641509 -0.0000000), wk = 0.0034843 k( 103) = ( 0.2547170 0.2547170 -0.0000000), wk = 0.0034843 k( 104) = ( 0.2452830 0.2452830 -0.0000000), wk = 0.0034843 k( 105) = ( 0.2358491 0.2358491 -0.0000000), wk = 0.0034843 k( 106) = ( 0.2264151 0.2264151 -0.0000000), wk = 0.0034843 k( 107) = ( 0.2169811 0.2169811 -0.0000000), wk = 0.0034843 k( 108) = ( 0.2075472 0.2075472 -0.0000000), wk = 0.0034843 k( 109) = ( 0.1981132 0.1981132 -0.0000000), wk = 0.0034843 k( 110) = ( 0.1886792 0.1886792 -0.0000000), wk = 0.0034843 k( 111) = ( 0.1792453 0.1792453 -0.0000000), wk = 0.0034843 k( 112) = ( 0.1698113 0.1698113 -0.0000000), wk = 0.0034843 k( 113) = ( 0.1603774 0.1603774 -0.0000000), wk = 0.0034843 k( 114) = ( 0.1509434 0.1509434 -0.0000000), wk = 0.0034843 k( 115) = ( 0.1415094 0.1415094 -0.0000000), wk = 0.0034843 k( 116) = ( 0.1320755 0.1320755 -0.0000000), wk = 0.0034843 k( 117) = ( 0.1226415 0.1226415 -0.0000000), wk = 0.0034843 k( 118) = ( 0.1132076 0.1132075 -0.0000000), wk = 0.0034843 k( 119) = ( 0.1037736 0.1037736 -0.0000000), wk = 0.0034843 k( 120) = ( 0.0943396 0.0943396 -0.0000000), wk = 0.0034843 k( 121) = ( 0.0849057 0.0849057 -0.0000000), wk = 0.0034843 k( 122) = ( 0.0754717 0.0754717 -0.0000000), wk = 0.0034843 k( 123) = ( 0.0660377 0.0660377 -0.0000000), wk = 0.0034843 k( 124) = ( 0.0566038 0.0566038 -0.0000000), wk = 0.0034843 k( 125) = ( 0.0471698 0.0471698 -0.0000000), wk = 0.0034843 k( 126) = ( 0.0377359 0.0377358 -0.0000000), wk = 0.0034843 k( 127) = ( 0.0283019 0.0283019 -0.0000000), wk = 0.0034843 k( 128) = ( 0.0188679 0.0188679 -0.0000000), wk = 0.0034843 k( 129) = ( 0.0094340 0.0094340 -0.0000000), wk = 0.0034843 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 132) = ( 0.0078125 0.0078125 0.0078125), wk = 0.0034843 k( 133) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0034843 k( 134) = ( 0.0234375 0.0234375 0.0234375), wk = 0.0034843 k( 135) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0034843 k( 136) = ( 0.0390625 0.0390625 0.0390625), wk = 0.0034843 k( 137) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0034843 k( 138) = ( 0.0546875 0.0546875 0.0546875), wk = 0.0034843 k( 139) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0034843 k( 140) = ( 0.0703125 0.0703125 0.0703125), wk = 0.0034843 k( 141) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0034843 k( 142) = ( 0.0859375 0.0859375 0.0859375), wk = 0.0034843 k( 143) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0034843 k( 144) = ( 0.1015625 0.1015625 0.1015625), wk = 0.0034843 k( 145) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0034843 k( 146) = ( 0.1171875 0.1171875 0.1171875), wk = 0.0034843 k( 147) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034843 k( 148) = ( 0.1328125 0.1328125 0.1328125), wk = 0.0034843 k( 149) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0034843 k( 150) = ( 0.1484375 0.1484375 0.1484375), wk = 0.0034843 k( 151) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0034843 k( 152) = ( 0.1640625 0.1640625 0.1640625), wk = 0.0034843 k( 153) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0034843 k( 154) = ( 0.1796875 0.1796875 0.1796875), wk = 0.0034843 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0034843 k( 156) = ( 0.1953125 0.1953125 0.1953125), wk = 0.0034843 k( 157) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0034843 k( 158) = ( 0.2109375 0.2109375 0.2109375), wk = 0.0034843 k( 159) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0034843 k( 160) = ( 0.2265625 0.2265625 0.2265625), wk = 0.0034843 k( 161) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0034843 k( 162) = ( 0.2421875 0.2421875 0.2421875), wk = 0.0034843 k( 163) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034843 k( 164) = ( 0.2578125 0.2578125 0.2578125), wk = 0.0034843 k( 165) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0034843 k( 166) = ( 0.2734375 0.2734375 0.2734375), wk = 0.0034843 k( 167) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0034843 k( 168) = ( 0.2890625 0.2890625 0.2890625), wk = 0.0034843 k( 169) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0034843 k( 170) = ( 0.3046875 0.3046875 0.3046875), wk = 0.0034843 k( 171) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0034843 k( 172) = ( 0.3203125 0.3203125 0.3203125), wk = 0.0034843 k( 173) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0034843 k( 174) = ( 0.3359375 0.3359375 0.3359375), wk = 0.0034843 k( 175) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0034843 k( 176) = ( 0.3515625 0.3515625 0.3515625), wk = 0.0034843 k( 177) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0034843 k( 178) = ( 0.3671875 0.3671875 0.3671875), wk = 0.0034843 k( 179) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0034843 k( 180) = ( 0.3828125 0.3828125 0.3828125), wk = 0.0034843 k( 181) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0034843 k( 182) = ( 0.3984375 0.3984375 0.3984375), wk = 0.0034843 k( 183) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0034843 k( 184) = ( 0.4140625 0.4140625 0.4140625), wk = 0.0034843 k( 185) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0034843 k( 186) = ( 0.4296875 0.4296875 0.4296875), wk = 0.0034843 k( 187) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0034843 k( 188) = ( 0.4453125 0.4453125 0.4453125), wk = 0.0034843 k( 189) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0034843 k( 190) = ( 0.4609375 0.4609375 0.4609375), wk = 0.0034843 k( 191) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0034843 k( 192) = ( 0.4765625 0.4765625 0.4765625), wk = 0.0034843 k( 193) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0034843 k( 194) = ( 0.4921875 0.4921875 0.4921875), wk = 0.0034843 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 197) = ( 0.4905660 0.5000000 0.4905660), wk = 0.0034843 k( 198) = ( 0.4811321 0.5000000 0.4811321), wk = 0.0034843 k( 199) = ( 0.4716981 0.5000000 0.4716981), wk = 0.0034843 k( 200) = ( 0.4622641 0.5000000 0.4622641), wk = 0.0034843 k( 201) = ( 0.4528302 0.5000000 0.4528302), wk = 0.0034843 k( 202) = ( 0.4433962 0.5000000 0.4433962), wk = 0.0034843 k( 203) = ( 0.4339623 0.5000000 0.4339623), wk = 0.0034843 k( 204) = ( 0.4245283 0.5000000 0.4245283), wk = 0.0034843 k( 205) = ( 0.4150943 0.5000000 0.4150943), wk = 0.0034843 k( 206) = ( 0.4056604 0.5000000 0.4056604), wk = 0.0034843 k( 207) = ( 0.3962264 0.5000000 0.3962264), wk = 0.0034843 k( 208) = ( 0.3867925 0.5000000 0.3867924), wk = 0.0034843 k( 209) = ( 0.3773585 0.5000000 0.3773585), wk = 0.0034843 k( 210) = ( 0.3679245 0.5000000 0.3679245), wk = 0.0034843 k( 211) = ( 0.3584906 0.5000000 0.3584906), wk = 0.0034843 k( 212) = ( 0.3490566 0.5000000 0.3490566), wk = 0.0034843 k( 213) = ( 0.3396226 0.5000000 0.3396226), wk = 0.0034843 k( 214) = ( 0.3301887 0.5000000 0.3301887), wk = 0.0034843 k( 215) = ( 0.3207547 0.5000000 0.3207547), wk = 0.0034843 k( 216) = ( 0.3113207 0.5000000 0.3113207), wk = 0.0034843 k( 217) = ( 0.3018868 0.5000000 0.3018868), wk = 0.0034843 k( 218) = ( 0.2924528 0.5000000 0.2924528), wk = 0.0034843 k( 219) = ( 0.2830189 0.5000000 0.2830189), wk = 0.0034843 k( 220) = ( 0.2735849 0.5000000 0.2735849), wk = 0.0034843 k( 221) = ( 0.2641509 0.5000000 0.2641509), wk = 0.0034843 k( 222) = ( 0.2547170 0.5000000 0.2547170), wk = 0.0034843 k( 223) = ( 0.2452830 0.5000000 0.2452830), wk = 0.0034843 k( 224) = ( 0.2358491 0.5000000 0.2358491), wk = 0.0034843 k( 225) = ( 0.2264151 0.5000000 0.2264151), wk = 0.0034843 k( 226) = ( 0.2169811 0.5000000 0.2169811), wk = 0.0034843 k( 227) = ( 0.2075472 0.5000000 0.2075472), wk = 0.0034843 k( 228) = ( 0.1981132 0.5000000 0.1981132), wk = 0.0034843 k( 229) = ( 0.1886792 0.5000000 0.1886792), wk = 0.0034843 k( 230) = ( 0.1792453 0.5000000 0.1792453), wk = 0.0034843 k( 231) = ( 0.1698113 0.5000000 0.1698113), wk = 0.0034843 k( 232) = ( 0.1603774 0.5000000 0.1603774), wk = 0.0034843 k( 233) = ( 0.1509434 0.5000000 0.1509434), wk = 0.0034843 k( 234) = ( 0.1415094 0.5000000 0.1415094), wk = 0.0034843 k( 235) = ( 0.1320755 0.5000000 0.1320755), wk = 0.0034843 k( 236) = ( 0.1226415 0.5000000 0.1226415), wk = 0.0034843 k( 237) = ( 0.1132076 0.5000000 0.1132075), wk = 0.0034843 k( 238) = ( 0.1037736 0.5000000 0.1037736), wk = 0.0034843 k( 239) = ( 0.0943396 0.5000000 0.0943396), wk = 0.0034843 k( 240) = ( 0.0849057 0.5000000 0.0849057), wk = 0.0034843 k( 241) = ( 0.0754717 0.5000000 0.0754717), wk = 0.0034843 k( 242) = ( 0.0660377 0.5000000 0.0660377), wk = 0.0034843 k( 243) = ( 0.0566038 0.5000000 0.0566038), wk = 0.0034843 k( 244) = ( 0.0471698 0.5000000 0.0471698), wk = 0.0034843 k( 245) = ( 0.0377359 0.5000000 0.0377358), wk = 0.0034843 k( 246) = ( 0.0283019 0.5000000 0.0283019), wk = 0.0034843 k( 247) = ( 0.0188679 0.5000000 0.0188679), wk = 0.0034843 k( 248) = ( 0.0094340 0.5000000 0.0094340), wk = 0.0034843 k( 249) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0034843 k( 250) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0034843 k( 251) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0034843 k( 252) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0034843 k( 253) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0034843 k( 254) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0034843 k( 255) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0034843 k( 256) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0034843 k( 257) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0034843 k( 258) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0034843 k( 259) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0034843 k( 260) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0034843 k( 261) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0034843 k( 262) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0034843 k( 263) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0034843 k( 264) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0034843 k( 265) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0034843 k( 266) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0034843 k( 267) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0034843 k( 268) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0034843 k( 269) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0034843 k( 270) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0034843 k( 271) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0034843 k( 272) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0034843 k( 273) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0034843 k( 274) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0034843 k( 275) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0034843 k( 276) = ( 0.5000000 0.5000000 0.3513513), wk = 0.0034843 k( 277) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0034843 k( 278) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0034843 k( 279) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0034843 k( 280) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0034843 k( 281) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0034843 k( 282) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0034843 k( 283) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0034843 k( 284) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0034843 k( 285) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0034843 k( 286) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0034843 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0034843 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0034843 k( 4) = ( 0.0000000 0.0405405 0.0000000), wk = 0.0034843 k( 5) = ( 0.0000000 0.0540540 0.0000000), wk = 0.0034843 k( 6) = ( 0.0000000 0.0675676 0.0000000), wk = 0.0034843 k( 7) = ( 0.0000000 0.0810811 0.0000000), wk = 0.0034843 k( 8) = ( 0.0000000 0.0945946 0.0000000), wk = 0.0034843 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0034843 k( 10) = ( 0.0000000 0.1216216 0.0000000), wk = 0.0034843 k( 11) = ( 0.0000000 0.1351351 0.0000000), wk = 0.0034843 k( 12) = ( 0.0000000 0.1486486 0.0000000), wk = 0.0034843 k( 13) = ( 0.0000000 0.1621622 0.0000000), wk = 0.0034843 k( 14) = ( 0.0000000 0.1756757 0.0000000), wk = 0.0034843 k( 15) = ( 0.0000000 0.1891892 0.0000000), wk = 0.0034843 k( 16) = ( 0.0000000 0.2027027 0.0000000), wk = 0.0034843 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0034843 k( 18) = ( 0.0000000 0.2297297 0.0000000), wk = 0.0034843 k( 19) = ( 0.0000000 0.2432432 0.0000000), wk = 0.0034843 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0034843 k( 21) = ( 0.0000000 0.2702703 0.0000000), wk = 0.0034843 k( 22) = ( 0.0000000 0.2837838 0.0000000), wk = 0.0034843 k( 23) = ( 0.0000000 0.2972973 0.0000000), wk = 0.0034843 k( 24) = ( 0.0000000 0.3108108 0.0000000), wk = 0.0034843 k( 25) = ( 0.0000000 0.3243243 0.0000000), wk = 0.0034843 k( 26) = ( 0.0000000 0.3378378 0.0000000), wk = 0.0034843 k( 27) = ( 0.0000000 0.3513514 0.0000000), wk = 0.0034843 k( 28) = ( 0.0000000 0.3648649 0.0000000), wk = 0.0034843 k( 29) = ( 0.0000000 0.3783784 0.0000000), wk = 0.0034843 k( 30) = ( 0.0000000 0.3918919 0.0000000), wk = 0.0034843 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0034843 k( 32) = ( 0.0000000 0.4189189 0.0000000), wk = 0.0034843 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0034843 k( 34) = ( 0.0000000 0.4459459 0.0000000), wk = 0.0034843 k( 35) = ( 0.0000000 0.4594595 0.0000000), wk = 0.0034843 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0034843 k( 37) = ( 0.0000000 0.4864865 0.0000000), wk = 0.0034843 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034843 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034843 k( 40) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0034843 k( 41) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0034843 k( 42) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0034843 k( 43) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0034843 k( 44) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0034843 k( 45) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0034843 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0034843 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0034843 k( 48) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0034843 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0034843 k( 50) = ( 0.1486486 0.5000000 0.0000000), wk = 0.0034843 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0034843 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0034843 k( 53) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0034843 k( 54) = ( 0.2027027 0.5000000 0.0000000), wk = 0.0034843 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0034843 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0034843 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0034843 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0034843 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0034843 k( 60) = ( 0.2837838 0.5000000 0.0000000), wk = 0.0034843 k( 61) = ( 0.2972973 0.5000000 0.0000000), wk = 0.0034843 k( 62) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0034843 k( 63) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0034843 k( 64) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0034843 k( 65) = ( 0.3513514 0.5000000 0.0000000), wk = 0.0034843 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0034843 k( 67) = ( 0.3783784 0.5000000 0.0000000), wk = 0.0034843 k( 68) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0034843 k( 69) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0034843 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0034843 k( 71) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0034843 k( 72) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0034843 k( 73) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0034843 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0034843 k( 75) = ( 0.4864865 0.5000000 0.0000000), wk = 0.0034843 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034843 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034843 k( 78) = ( 0.4905660 0.4905660 0.0000000), wk = 0.0034843 k( 79) = ( 0.4811321 0.4811321 0.0000000), wk = 0.0034843 k( 80) = ( 0.4716981 0.4716981 0.0000000), wk = 0.0034843 k( 81) = ( 0.4622641 0.4622641 0.0000000), wk = 0.0034843 k( 82) = ( 0.4528302 0.4528302 0.0000000), wk = 0.0034843 k( 83) = ( 0.4433962 0.4433962 0.0000000), wk = 0.0034843 k( 84) = ( 0.4339623 0.4339623 0.0000000), wk = 0.0034843 k( 85) = ( 0.4245283 0.4245283 0.0000000), wk = 0.0034843 k( 86) = ( 0.4150943 0.4150943 0.0000000), wk = 0.0034843 k( 87) = ( 0.4056604 0.4056604 0.0000000), wk = 0.0034843 k( 88) = ( 0.3962264 0.3962264 0.0000000), wk = 0.0034843 k( 89) = ( 0.3867925 0.3867925 0.0000000), wk = 0.0034843 k( 90) = ( 0.3773585 0.3773585 0.0000000), wk = 0.0034843 k( 91) = ( 0.3679245 0.3679245 0.0000000), wk = 0.0034843 k( 92) = ( 0.3584906 0.3584906 0.0000000), wk = 0.0034843 k( 93) = ( 0.3490566 0.3490566 0.0000000), wk = 0.0034843 k( 94) = ( 0.3396226 0.3396226 0.0000000), wk = 0.0034843 k( 95) = ( 0.3301887 0.3301887 0.0000000), wk = 0.0034843 k( 96) = ( 0.3207547 0.3207547 0.0000000), wk = 0.0034843 k( 97) = ( 0.3113207 0.3113207 0.0000000), wk = 0.0034843 k( 98) = ( 0.3018868 0.3018868 0.0000000), wk = 0.0034843 k( 99) = ( 0.2924528 0.2924528 0.0000000), wk = 0.0034843 k( 100) = ( 0.2830189 0.2830189 0.0000000), wk = 0.0034843 k( 101) = ( 0.2735849 0.2735849 0.0000000), wk = 0.0034843 k( 102) = ( 0.2641509 0.2641509 0.0000000), wk = 0.0034843 k( 103) = ( 0.2547170 0.2547170 0.0000000), wk = 0.0034843 k( 104) = ( 0.2452830 0.2452830 0.0000000), wk = 0.0034843 k( 105) = ( 0.2358491 0.2358491 0.0000000), wk = 0.0034843 k( 106) = ( 0.2264151 0.2264151 0.0000000), wk = 0.0034843 k( 107) = ( 0.2169811 0.2169811 0.0000000), wk = 0.0034843 k( 108) = ( 0.2075472 0.2075472 0.0000000), wk = 0.0034843 k( 109) = ( 0.1981132 0.1981132 0.0000000), wk = 0.0034843 k( 110) = ( 0.1886792 0.1886792 0.0000000), wk = 0.0034843 k( 111) = ( 0.1792453 0.1792453 0.0000000), wk = 0.0034843 k( 112) = ( 0.1698113 0.1698113 0.0000000), wk = 0.0034843 k( 113) = ( 0.1603774 0.1603774 0.0000000), wk = 0.0034843 k( 114) = ( 0.1509434 0.1509434 0.0000000), wk = 0.0034843 k( 115) = ( 0.1415094 0.1415094 0.0000000), wk = 0.0034843 k( 116) = ( 0.1320755 0.1320755 0.0000000), wk = 0.0034843 k( 117) = ( 0.1226415 0.1226415 0.0000000), wk = 0.0034843 k( 118) = ( 0.1132076 0.1132076 0.0000000), wk = 0.0034843 k( 119) = ( 0.1037736 0.1037736 0.0000000), wk = 0.0034843 k( 120) = ( 0.0943396 0.0943396 0.0000000), wk = 0.0034843 k( 121) = ( 0.0849057 0.0849057 0.0000000), wk = 0.0034843 k( 122) = ( 0.0754717 0.0754717 0.0000000), wk = 0.0034843 k( 123) = ( 0.0660377 0.0660377 0.0000000), wk = 0.0034843 k( 124) = ( 0.0566038 0.0566038 0.0000000), wk = 0.0034843 k( 125) = ( 0.0471698 0.0471698 0.0000000), wk = 0.0034843 k( 126) = ( 0.0377359 0.0377359 0.0000000), wk = 0.0034843 k( 127) = ( 0.0283019 0.0283019 0.0000000), wk = 0.0034843 k( 128) = ( 0.0188679 0.0188679 0.0000000), wk = 0.0034843 k( 129) = ( 0.0094340 0.0094340 0.0000000), wk = 0.0034843 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 131) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034843 k( 132) = ( 0.0078125 0.0078125 0.0078125), wk = 0.0034843 k( 133) = ( 0.0156250 0.0156250 0.0156250), wk = 0.0034843 k( 134) = ( 0.0234375 0.0234375 0.0234375), wk = 0.0034843 k( 135) = ( 0.0312500 0.0312500 0.0312500), wk = 0.0034843 k( 136) = ( 0.0390625 0.0390625 0.0390625), wk = 0.0034843 k( 137) = ( 0.0468750 0.0468750 0.0468750), wk = 0.0034843 k( 138) = ( 0.0546875 0.0546875 0.0546875), wk = 0.0034843 k( 139) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0034843 k( 140) = ( 0.0703125 0.0703125 0.0703125), wk = 0.0034843 k( 141) = ( 0.0781250 0.0781250 0.0781250), wk = 0.0034843 k( 142) = ( 0.0859375 0.0859375 0.0859375), wk = 0.0034843 k( 143) = ( 0.0937500 0.0937500 0.0937500), wk = 0.0034843 k( 144) = ( 0.1015625 0.1015625 0.1015625), wk = 0.0034843 k( 145) = ( 0.1093750 0.1093750 0.1093750), wk = 0.0034843 k( 146) = ( 0.1171875 0.1171875 0.1171875), wk = 0.0034843 k( 147) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0034843 k( 148) = ( 0.1328125 0.1328125 0.1328125), wk = 0.0034843 k( 149) = ( 0.1406250 0.1406250 0.1406250), wk = 0.0034843 k( 150) = ( 0.1484375 0.1484375 0.1484375), wk = 0.0034843 k( 151) = ( 0.1562500 0.1562500 0.1562500), wk = 0.0034843 k( 152) = ( 0.1640625 0.1640625 0.1640625), wk = 0.0034843 k( 153) = ( 0.1718750 0.1718750 0.1718750), wk = 0.0034843 k( 154) = ( 0.1796875 0.1796875 0.1796875), wk = 0.0034843 k( 155) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0034843 k( 156) = ( 0.1953125 0.1953125 0.1953125), wk = 0.0034843 k( 157) = ( 0.2031250 0.2031250 0.2031250), wk = 0.0034843 k( 158) = ( 0.2109375 0.2109375 0.2109375), wk = 0.0034843 k( 159) = ( 0.2187500 0.2187500 0.2187500), wk = 0.0034843 k( 160) = ( 0.2265625 0.2265625 0.2265625), wk = 0.0034843 k( 161) = ( 0.2343750 0.2343750 0.2343750), wk = 0.0034843 k( 162) = ( 0.2421875 0.2421875 0.2421875), wk = 0.0034843 k( 163) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0034843 k( 164) = ( 0.2578125 0.2578125 0.2578125), wk = 0.0034843 k( 165) = ( 0.2656250 0.2656250 0.2656250), wk = 0.0034843 k( 166) = ( 0.2734375 0.2734375 0.2734375), wk = 0.0034843 k( 167) = ( 0.2812500 0.2812500 0.2812500), wk = 0.0034843 k( 168) = ( 0.2890625 0.2890625 0.2890625), wk = 0.0034843 k( 169) = ( 0.2968750 0.2968750 0.2968750), wk = 0.0034843 k( 170) = ( 0.3046875 0.3046875 0.3046875), wk = 0.0034843 k( 171) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0034843 k( 172) = ( 0.3203125 0.3203125 0.3203125), wk = 0.0034843 k( 173) = ( 0.3281250 0.3281250 0.3281250), wk = 0.0034843 k( 174) = ( 0.3359375 0.3359375 0.3359375), wk = 0.0034843 k( 175) = ( 0.3437500 0.3437500 0.3437500), wk = 0.0034843 k( 176) = ( 0.3515625 0.3515625 0.3515625), wk = 0.0034843 k( 177) = ( 0.3593750 0.3593750 0.3593750), wk = 0.0034843 k( 178) = ( 0.3671875 0.3671875 0.3671875), wk = 0.0034843 k( 179) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0034843 k( 180) = ( 0.3828125 0.3828125 0.3828125), wk = 0.0034843 k( 181) = ( 0.3906250 0.3906250 0.3906250), wk = 0.0034843 k( 182) = ( 0.3984375 0.3984375 0.3984375), wk = 0.0034843 k( 183) = ( 0.4062500 0.4062500 0.4062500), wk = 0.0034843 k( 184) = ( 0.4140625 0.4140625 0.4140625), wk = 0.0034843 k( 185) = ( 0.4218750 0.4218750 0.4218750), wk = 0.0034843 k( 186) = ( 0.4296875 0.4296875 0.4296875), wk = 0.0034843 k( 187) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0034843 k( 188) = ( 0.4453125 0.4453125 0.4453125), wk = 0.0034843 k( 189) = ( 0.4531250 0.4531250 0.4531250), wk = 0.0034843 k( 190) = ( 0.4609375 0.4609375 0.4609375), wk = 0.0034843 k( 191) = ( 0.4687500 0.4687500 0.4687500), wk = 0.0034843 k( 192) = ( 0.4765625 0.4765625 0.4765625), wk = 0.0034843 k( 193) = ( 0.4843750 0.4843750 0.4843750), wk = 0.0034843 k( 194) = ( 0.4921875 0.4921875 0.4921875), wk = 0.0034843 k( 195) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 196) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 k( 197) = ( 0.4905660 0.5000000 0.4905660), wk = 0.0034843 k( 198) = ( 0.4811321 0.5000000 0.4811321), wk = 0.0034843 k( 199) = ( 0.4716981 0.5000000 0.4716981), wk = 0.0034843 k( 200) = ( 0.4622641 0.5000000 0.4622641), wk = 0.0034843 k( 201) = ( 0.4528302 0.5000000 0.4528302), wk = 0.0034843 k( 202) = ( 0.4433962 0.5000000 0.4433962), wk = 0.0034843 k( 203) = ( 0.4339623 0.5000000 0.4339623), wk = 0.0034843 k( 204) = ( 0.4245283 0.5000000 0.4245283), wk = 0.0034843 k( 205) = ( 0.4150943 0.5000000 0.4150943), wk = 0.0034843 k( 206) = ( 0.4056604 0.5000000 0.4056604), wk = 0.0034843 k( 207) = ( 0.3962264 0.5000000 0.3962264), wk = 0.0034843 k( 208) = ( 0.3867925 0.5000000 0.3867925), wk = 0.0034843 k( 209) = ( 0.3773585 0.5000000 0.3773585), wk = 0.0034843 k( 210) = ( 0.3679245 0.5000000 0.3679245), wk = 0.0034843 k( 211) = ( 0.3584906 0.5000000 0.3584906), wk = 0.0034843 k( 212) = ( 0.3490566 0.5000000 0.3490566), wk = 0.0034843 k( 213) = ( 0.3396226 0.5000000 0.3396226), wk = 0.0034843 k( 214) = ( 0.3301887 0.5000000 0.3301887), wk = 0.0034843 k( 215) = ( 0.3207547 0.5000000 0.3207547), wk = 0.0034843 k( 216) = ( 0.3113207 0.5000000 0.3113207), wk = 0.0034843 k( 217) = ( 0.3018868 0.5000000 0.3018868), wk = 0.0034843 k( 218) = ( 0.2924528 0.5000000 0.2924528), wk = 0.0034843 k( 219) = ( 0.2830189 0.5000000 0.2830189), wk = 0.0034843 k( 220) = ( 0.2735849 0.5000000 0.2735849), wk = 0.0034843 k( 221) = ( 0.2641509 0.5000000 0.2641509), wk = 0.0034843 k( 222) = ( 0.2547170 0.5000000 0.2547170), wk = 0.0034843 k( 223) = ( 0.2452830 0.5000000 0.2452830), wk = 0.0034843 k( 224) = ( 0.2358491 0.5000000 0.2358491), wk = 0.0034843 k( 225) = ( 0.2264151 0.5000000 0.2264151), wk = 0.0034843 k( 226) = ( 0.2169811 0.5000000 0.2169811), wk = 0.0034843 k( 227) = ( 0.2075472 0.5000000 0.2075472), wk = 0.0034843 k( 228) = ( 0.1981132 0.5000000 0.1981132), wk = 0.0034843 k( 229) = ( 0.1886792 0.5000000 0.1886792), wk = 0.0034843 k( 230) = ( 0.1792453 0.5000000 0.1792453), wk = 0.0034843 k( 231) = ( 0.1698113 0.5000000 0.1698113), wk = 0.0034843 k( 232) = ( 0.1603774 0.5000000 0.1603774), wk = 0.0034843 k( 233) = ( 0.1509434 0.5000000 0.1509434), wk = 0.0034843 k( 234) = ( 0.1415094 0.5000000 0.1415094), wk = 0.0034843 k( 235) = ( 0.1320755 0.5000000 0.1320755), wk = 0.0034843 k( 236) = ( 0.1226415 0.5000000 0.1226415), wk = 0.0034843 k( 237) = ( 0.1132076 0.5000000 0.1132076), wk = 0.0034843 k( 238) = ( 0.1037736 0.5000000 0.1037736), wk = 0.0034843 k( 239) = ( 0.0943396 0.5000000 0.0943396), wk = 0.0034843 k( 240) = ( 0.0849057 0.5000000 0.0849057), wk = 0.0034843 k( 241) = ( 0.0754717 0.5000000 0.0754717), wk = 0.0034843 k( 242) = ( 0.0660377 0.5000000 0.0660377), wk = 0.0034843 k( 243) = ( 0.0566038 0.5000000 0.0566038), wk = 0.0034843 k( 244) = ( 0.0471698 0.5000000 0.0471698), wk = 0.0034843 k( 245) = ( 0.0377359 0.5000000 0.0377359), wk = 0.0034843 k( 246) = ( 0.0283019 0.5000000 0.0283019), wk = 0.0034843 k( 247) = ( 0.0188679 0.5000000 0.0188679), wk = 0.0034843 k( 248) = ( 0.0094340 0.5000000 0.0094340), wk = 0.0034843 k( 249) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0034843 k( 250) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0034843 k( 251) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0034843 k( 252) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0034843 k( 253) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0034843 k( 254) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0034843 k( 255) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0034843 k( 256) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0034843 k( 257) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0034843 k( 258) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0034843 k( 259) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0034843 k( 260) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0034843 k( 261) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0034843 k( 262) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0034843 k( 263) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0034843 k( 264) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0034843 k( 265) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0034843 k( 266) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0034843 k( 267) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0034843 k( 268) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0034843 k( 269) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0034843 k( 270) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0034843 k( 271) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0034843 k( 272) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0034843 k( 273) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0034843 k( 274) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0034843 k( 275) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0034843 k( 276) = ( 0.5000000 0.5000000 0.3513514), wk = 0.0034843 k( 277) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0034843 k( 278) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0034843 k( 279) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0034843 k( 280) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0034843 k( 281) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0034843 k( 282) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0034843 k( 283) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0034843 k( 284) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0034843 k( 285) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0034843 k( 286) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0034843 k( 287) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0034843 Dense grid: 51867 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 20005 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 142, 36) NL pseudopotentials 0.13 Mb ( 71, 119) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1443) G-vector shells 0.00 Mb ( 333) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 142, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.13 Mb ( 119, 2, 36) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./BaB6.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.8 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.2 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.2 secs Computing kpt #: 16 total cpu time spent up to now is 4.3 secs Computing kpt #: 17 total cpu time spent up to now is 4.5 secs Computing kpt #: 18 total cpu time spent up to now is 4.7 secs Computing kpt #: 19 total cpu time spent up to now is 4.9 secs Computing kpt #: 20 total cpu time spent up to now is 5.1 secs Computing kpt #: 21 total cpu time spent up to now is 5.2 secs Computing kpt #: 22 total cpu time spent up to now is 5.4 secs Computing kpt #: 23 total cpu time spent up to now is 5.6 secs Computing kpt #: 24 total cpu time spent up to now is 5.8 secs Computing kpt #: 25 total cpu time spent up to now is 5.9 secs Computing kpt #: 26 total cpu time spent up to now is 6.1 secs Computing kpt #: 27 total cpu time spent up to now is 6.3 secs Computing kpt #: 28 total cpu time spent up to now is 6.5 secs Computing kpt #: 29 total cpu time spent up to now is 6.7 secs Computing kpt #: 30 total cpu time spent up to now is 6.9 secs Computing kpt #: 31 total cpu time spent up to now is 7.1 secs Computing kpt #: 32 total cpu time spent up to now is 7.3 secs Computing kpt #: 33 total cpu time spent up to now is 7.5 secs Computing kpt #: 34 total cpu time spent up to now is 7.7 secs Computing kpt #: 35 total cpu time spent up to now is 8.0 secs Computing kpt #: 36 total cpu time spent up to now is 8.2 secs Computing kpt #: 37 total cpu time spent up to now is 8.5 secs Computing kpt #: 38 total cpu time spent up to now is 8.7 secs Computing kpt #: 39 total cpu time spent up to now is 8.9 secs Computing kpt #: 40 total cpu time spent up to now is 9.2 secs Computing kpt #: 41 total cpu time spent up to now is 9.4 secs Computing kpt #: 42 total cpu time spent up to now is 9.7 secs Computing kpt #: 43 total cpu time spent up to now is 9.9 secs Computing kpt #: 44 total cpu time spent up to now is 10.1 secs Computing kpt #: 45 total cpu time spent up to now is 10.4 secs Computing kpt #: 46 total cpu time spent up to now is 10.6 secs Computing kpt #: 47 total cpu time spent up to now is 10.9 secs Computing kpt #: 48 total cpu time spent up to now is 11.1 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 11.9 secs Computing kpt #: 52 total cpu time spent up to now is 12.1 secs Computing kpt #: 53 total cpu time spent up to now is 12.4 secs Computing kpt #: 54 total cpu time spent up to now is 12.6 secs Computing kpt #: 55 total cpu time spent up to now is 12.9 secs Computing kpt #: 56 total cpu time spent up to now is 13.1 secs Computing kpt #: 57 total cpu time spent up to now is 13.3 secs Computing kpt #: 58 total cpu time spent up to now is 13.5 secs Computing kpt #: 59 total cpu time spent up to now is 13.8 secs Computing kpt #: 60 total cpu time spent up to now is 14.0 secs Computing kpt #: 61 total cpu time spent up to now is 14.2 secs Computing kpt #: 62 total cpu time spent up to now is 14.5 secs Computing kpt #: 63 total cpu time spent up to now is 14.7 secs Computing kpt #: 64 total cpu time spent up to now is 15.0 secs Computing kpt #: 65 total cpu time spent up to now is 15.2 secs Computing kpt #: 66 total cpu time spent up to now is 15.5 secs Computing kpt #: 67 total cpu time spent up to now is 15.7 secs Computing kpt #: 68 total cpu time spent up to now is 15.9 secs Computing kpt #: 69 total cpu time spent up to now is 16.1 secs Computing kpt #: 70 total cpu time spent up to now is 16.4 secs Computing kpt #: 71 total cpu time spent up to now is 16.6 secs Computing kpt #: 72 total cpu time spent up to now is 16.8 secs Computing kpt #: 73 total cpu time spent up to now is 17.0 secs Computing kpt #: 74 total cpu time spent up to now is 17.3 secs Computing kpt #: 75 total cpu time spent up to now is 17.5 secs Computing kpt #: 76 total cpu time spent up to now is 17.7 secs Computing kpt #: 77 total cpu time spent up to now is 17.9 secs Computing kpt #: 78 total cpu time spent up to now is 18.2 secs Computing kpt #: 79 total cpu time spent up to now is 18.4 secs Computing kpt #: 80 total cpu time spent up to now is 18.6 secs Computing kpt #: 81 total cpu time spent up to now is 18.9 secs Computing kpt #: 82 total cpu time spent up to now is 19.1 secs Computing kpt #: 83 total cpu time spent up to now is 19.3 secs Computing kpt #: 84 total cpu time spent up to now is 19.5 secs Computing kpt #: 85 total cpu time spent up to now is 19.7 secs Computing kpt #: 86 total cpu time spent up to now is 19.9 secs Computing kpt #: 87 total cpu time spent up to now is 20.1 secs Computing kpt #: 88 total cpu time spent up to now is 20.3 secs Computing kpt #: 89 total cpu time spent up to now is 20.6 secs Computing kpt #: 90 total cpu time spent up to now is 20.8 secs Computing kpt #: 91 total cpu time spent up to now is 21.1 secs Computing kpt #: 92 total cpu time spent up to now is 21.3 secs Computing kpt #: 93 total cpu time spent up to now is 21.5 secs Computing kpt #: 94 total cpu time spent up to now is 21.8 secs Computing kpt #: 95 total cpu time spent up to now is 22.0 secs Computing kpt #: 96 total cpu time spent up to now is 22.2 secs Computing kpt #: 97 total cpu time spent up to now is 22.5 secs Computing kpt #: 98 total cpu time spent up to now is 22.7 secs Computing kpt #: 99 total cpu time spent up to now is 23.0 secs Computing kpt #: 100 total cpu time spent up to now is 23.2 secs Computing kpt #: 101 total cpu time spent up to now is 23.4 secs Computing kpt #: 102 total cpu time spent up to now is 23.6 secs Computing kpt #: 103 total cpu time spent up to now is 23.9 secs Computing kpt #: 104 total cpu time spent up to now is 24.1 secs Computing kpt #: 105 total cpu time spent up to now is 24.3 secs Computing kpt #: 106 total cpu time spent up to now is 24.4 secs Computing kpt #: 107 total cpu time spent up to now is 24.6 secs Computing kpt #: 108 total cpu time spent up to now is 24.8 secs Computing kpt #: 109 total cpu time spent up to now is 25.0 secs Computing kpt #: 110 total cpu time spent up to now is 25.2 secs Computing kpt #: 111 total cpu time spent up to now is 25.4 secs Computing kpt #: 112 total cpu time spent up to now is 25.6 secs Computing kpt #: 113 total cpu time spent up to now is 25.8 secs Computing kpt #: 114 total cpu time spent up to now is 26.0 secs Computing kpt #: 115 total cpu time spent up to now is 26.2 secs Computing kpt #: 116 total cpu time spent up to now is 26.4 secs Computing kpt #: 117 total cpu time spent up to now is 26.5 secs Computing kpt #: 118 total cpu time spent up to now is 26.7 secs Computing kpt #: 119 total cpu time spent up to now is 26.9 secs Computing kpt #: 120 total cpu time spent up to now is 27.0 secs Computing kpt #: 121 total cpu time spent up to now is 27.2 secs Computing kpt #: 122 total cpu time spent up to now is 27.4 secs Computing kpt #: 123 total cpu time spent up to now is 27.6 secs Computing kpt #: 124 total cpu time spent up to now is 27.7 secs Computing kpt #: 125 total cpu time spent up to now is 27.9 secs Computing kpt #: 126 total cpu time spent up to now is 28.1 secs Computing kpt #: 127 total cpu time spent up to now is 28.3 secs Computing kpt #: 128 total cpu time spent up to now is 28.5 secs Computing kpt #: 129 total cpu time spent up to now is 28.6 secs Computing kpt #: 130 total cpu time spent up to now is 28.8 secs Computing kpt #: 131 total cpu time spent up to now is 28.9 secs Computing kpt #: 132 total cpu time spent up to now is 29.1 secs Computing kpt #: 133 total cpu time spent up to now is 29.3 secs Computing kpt #: 134 total cpu time spent up to now is 29.5 secs Computing kpt #: 135 total cpu time spent up to now is 29.7 secs Computing kpt #: 136 total cpu time spent up to now is 29.8 secs Computing kpt #: 137 total cpu time spent up to now is 30.0 secs Computing kpt #: 138 total cpu time spent up to now is 30.2 secs Computing kpt #: 139 total cpu time spent up to now is 30.4 secs Computing kpt #: 140 total cpu time spent up to now is 30.6 secs Computing kpt #: 141 total cpu time spent up to now is 30.8 secs Computing kpt #: 142 total cpu time spent up to now is 31.0 secs Computing kpt #: 143 total cpu time spent up to now is 31.2 secs Computing kpt #: 144 total cpu time spent up to now is 31.4 secs Computing kpt #: 145 total cpu time spent up to now is 31.6 secs Computing kpt #: 146 total cpu time spent up to now is 31.9 secs Computing kpt #: 147 total cpu time spent up to now is 32.1 secs Computing kpt #: 148 total cpu time spent up to now is 32.3 secs Computing kpt #: 149 total cpu time spent up to now is 32.5 secs Computing kpt #: 150 total cpu time spent up to now is 32.7 secs Computing kpt #: 151 total cpu time spent up to now is 32.9 secs Computing kpt #: 152 total cpu time spent up to now is 33.0 secs Computing kpt #: 153 total cpu time spent up to now is 33.2 secs Computing kpt #: 154 total cpu time spent up to now is 33.4 secs Computing kpt #: 155 total cpu time spent up to now is 33.6 secs Computing kpt #: 156 total cpu time spent up to now is 33.8 secs Computing kpt #: 157 total cpu time spent up to now is 34.0 secs Computing kpt #: 158 total cpu time spent up to now is 34.2 secs Computing kpt #: 159 total cpu time spent up to now is 34.4 secs Computing kpt #: 160 total cpu time spent up to now is 34.7 secs Computing kpt #: 161 total cpu time spent up to now is 34.9 secs Computing kpt #: 162 total cpu time spent up to now is 35.1 secs Computing kpt #: 163 total cpu time spent up to now is 35.4 secs Computing kpt #: 164 total cpu time spent up to now is 35.6 secs Computing kpt #: 165 total cpu time spent up to now is 35.9 secs Computing kpt #: 166 total cpu time spent up to now is 36.1 secs Computing kpt #: 167 total cpu time spent up to now is 36.3 secs Computing kpt #: 168 total cpu time spent up to now is 36.6 secs Computing kpt #: 169 total cpu time spent up to now is 36.8 secs Computing kpt #: 170 total cpu time spent up to now is 37.0 secs Computing kpt #: 171 total cpu time spent up to now is 37.2 secs Computing kpt #: 172 total cpu time spent up to now is 37.4 secs Computing kpt #: 173 total cpu time spent up to now is 37.6 secs Computing kpt #: 174 total cpu time spent up to now is 37.8 secs Computing kpt #: 175 total cpu time spent up to now is 37.9 secs Computing kpt #: 176 total cpu time spent up to now is 38.1 secs Computing kpt #: 177 total cpu time spent up to now is 38.3 secs Computing kpt #: 178 total cpu time spent up to now is 38.5 secs Computing kpt #: 179 total cpu time spent up to now is 38.7 secs Computing kpt #: 180 total cpu time spent up to now is 38.9 secs Computing kpt #: 181 total cpu time spent up to now is 39.1 secs Computing kpt #: 182 total cpu time spent up to now is 39.3 secs Computing kpt #: 183 total cpu time spent up to now is 39.5 secs Computing kpt #: 184 total cpu time spent up to now is 39.7 secs Computing kpt #: 185 total cpu time spent up to now is 40.0 secs Computing kpt #: 186 total cpu time spent up to now is 40.2 secs Computing kpt #: 187 total cpu time spent up to now is 40.5 secs Computing kpt #: 188 total cpu time spent up to now is 40.7 secs Computing kpt #: 189 total cpu time spent up to now is 41.1 secs Computing kpt #: 190 total cpu time spent up to now is 41.6 secs Computing kpt #: 191 total cpu time spent up to now is 42.1 secs Computing kpt #: 192 total cpu time spent up to now is 42.4 secs Computing kpt #: 193 total cpu time spent up to now is 42.7 secs Computing kpt #: 194 total cpu time spent up to now is 43.0 secs Computing kpt #: 195 total cpu time spent up to now is 43.2 secs Computing kpt #: 196 total cpu time spent up to now is 43.5 secs Computing kpt #: 197 total cpu time spent up to now is 43.7 secs Computing kpt #: 198 total cpu time spent up to now is 44.0 secs Computing kpt #: 199 total cpu time spent up to now is 44.4 secs Computing kpt #: 200 total cpu time spent up to now is 45.0 secs Computing kpt #: 201 total cpu time spent up to now is 45.2 secs Computing kpt #: 202 total cpu time spent up to now is 45.5 secs Computing kpt #: 203 total cpu time spent up to now is 45.8 secs Computing kpt #: 204 total cpu time spent up to now is 46.0 secs Computing kpt #: 205 total cpu time spent up to now is 46.3 secs Computing kpt #: 206 total cpu time spent up to now is 46.6 secs Computing kpt #: 207 total cpu time spent up to now is 46.8 secs Computing kpt #: 208 total cpu time spent up to now is 47.1 secs Computing kpt #: 209 total cpu time spent up to now is 47.3 secs Computing kpt #: 210 total cpu time spent up to now is 47.6 secs Computing kpt #: 211 total cpu time spent up to now is 47.9 secs Computing kpt #: 212 total cpu time spent up to now is 48.1 secs Computing kpt #: 213 total cpu time spent up to now is 48.3 secs Computing kpt #: 214 total cpu time spent up to now is 48.6 secs Computing kpt #: 215 total cpu time spent up to now is 48.8 secs Computing kpt #: 216 total cpu time spent up to now is 49.1 secs Computing kpt #: 217 total cpu time spent up to now is 49.3 secs Computing kpt #: 218 total cpu time spent up to now is 49.5 secs Computing kpt #: 219 total cpu time spent up to now is 49.7 secs Computing kpt #: 220 total cpu time spent up to now is 49.9 secs Computing kpt #: 221 total cpu time spent up to now is 50.1 secs Computing kpt #: 222 total cpu time spent up to now is 50.3 secs Computing kpt #: 223 total cpu time spent up to now is 50.5 secs Computing kpt #: 224 total cpu time spent up to now is 50.7 secs Computing kpt #: 225 total cpu time spent up to now is 50.9 secs Computing kpt #: 226 total cpu time spent up to now is 51.1 secs Computing kpt #: 227 total cpu time spent up to now is 51.3 secs Computing kpt #: 228 total cpu time spent up to now is 51.5 secs Computing kpt #: 229 total cpu time spent up to now is 51.6 secs Computing kpt #: 230 total cpu time spent up to now is 51.8 secs Computing kpt #: 231 total cpu time spent up to now is 52.0 secs Computing kpt #: 232 total cpu time spent up to now is 52.2 secs Computing kpt #: 233 total cpu time spent up to now is 52.4 secs Computing kpt #: 234 total cpu time spent up to now is 52.6 secs Computing kpt #: 235 total cpu time spent up to now is 52.8 secs Computing kpt #: 236 total cpu time spent up to now is 52.9 secs Computing kpt #: 237 total cpu time spent up to now is 53.1 secs Computing kpt #: 238 total cpu time spent up to now is 53.3 secs Computing kpt #: 239 total cpu time spent up to now is 53.5 secs Computing kpt #: 240 total cpu time spent up to now is 53.8 secs Computing kpt #: 241 total cpu time spent up to now is 54.0 secs Computing kpt #: 242 total cpu time spent up to now is 54.2 secs Computing kpt #: 243 total cpu time spent up to now is 54.4 secs Computing kpt #: 244 total cpu time spent up to now is 54.7 secs Computing kpt #: 245 total cpu time spent up to now is 54.9 secs Computing kpt #: 246 total cpu time spent up to now is 55.1 secs Computing kpt #: 247 total cpu time spent up to now is 55.4 secs Computing kpt #: 248 total cpu time spent up to now is 55.6 secs Computing kpt #: 249 total cpu time spent up to now is 55.8 secs Computing kpt #: 250 total cpu time spent up to now is 56.1 secs Computing kpt #: 251 total cpu time spent up to now is 56.3 secs Computing kpt #: 252 total cpu time spent up to now is 56.5 secs Computing kpt #: 253 total cpu time spent up to now is 56.7 secs Computing kpt #: 254 total cpu time spent up to now is 57.0 secs Computing kpt #: 255 total cpu time spent up to now is 57.2 secs Computing kpt #: 256 total cpu time spent up to now is 57.4 secs Computing kpt #: 257 total cpu time spent up to now is 57.6 secs Computing kpt #: 258 total cpu time spent up to now is 57.9 secs Computing kpt #: 259 total cpu time spent up to now is 58.1 secs Computing kpt #: 260 total cpu time spent up to now is 58.3 secs Computing kpt #: 261 total cpu time spent up to now is 58.6 secs Computing kpt #: 262 total cpu time spent up to now is 58.8 secs Computing kpt #: 263 total cpu time spent up to now is 59.0 secs Computing kpt #: 264 total cpu time spent up to now is 59.3 secs Computing kpt #: 265 total cpu time spent up to now is 59.5 secs Computing kpt #: 266 total cpu time spent up to now is 59.8 secs Computing kpt #: 267 total cpu time spent up to now is 60.0 secs Computing kpt #: 268 total cpu time spent up to now is 60.3 secs Computing kpt #: 269 total cpu time spent up to now is 60.5 secs Computing kpt #: 270 total cpu time spent up to now is 60.8 secs Computing kpt #: 271 total cpu time spent up to now is 61.0 secs Computing kpt #: 272 total cpu time spent up to now is 61.3 secs Computing kpt #: 273 total cpu time spent up to now is 61.6 secs Computing kpt #: 274 total cpu time spent up to now is 61.9 secs Computing kpt #: 275 total cpu time spent up to now is 62.1 secs Computing kpt #: 276 total cpu time spent up to now is 62.4 secs Computing kpt #: 277 total cpu time spent up to now is 62.8 secs Computing kpt #: 278 total cpu time spent up to now is 63.1 secs Computing kpt #: 279 total cpu time spent up to now is 63.4 secs Computing kpt #: 280 total cpu time spent up to now is 63.8 secs Computing kpt #: 281 total cpu time spent up to now is 64.1 secs Computing kpt #: 282 total cpu time spent up to now is 64.4 secs Computing kpt #: 283 total cpu time spent up to now is 64.7 secs Computing kpt #: 284 total cpu time spent up to now is 65.0 secs Computing kpt #: 285 total cpu time spent up to now is 65.3 secs Computing kpt #: 286 total cpu time spent up to now is 65.6 secs Computing kpt #: 287 total cpu time spent up to now is 65.8 secs ethr = 3.57E-08, avg # of iterations = 21.6 total cpu time spent up to now is 65.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -17.1669 -17.1669 -4.4681 -4.4681 -3.8703 -3.8703 -1.9717 -1.9717 -1.9717 -1.9717 3.3631 3.3631 3.3978 3.3978 3.5957 3.5957 3.5957 3.5957 4.3625 4.3625 4.3625 4.3625 8.9475 8.9475 8.9475 8.9475 8.9563 8.9563 12.1644 12.1644 12.1644 12.1644 12.1659 12.1659 13.3395 13.3395 k = 0.0000 0.0135-0.0000 ( 2517 PWs) bands (ev): -17.1669 -17.1669 -4.4693 -4.4693 -3.8694 -3.8694 -1.9717 -1.9717 -1.9714 -1.9714 3.3132 3.3132 3.4225 3.4225 3.5953 3.5953 3.6118 3.6118 4.3631 4.3631 4.3744 4.3744 8.9432 8.9432 8.9459 8.9459 8.9543 8.9543 12.1454 12.1454 12.1704 12.1704 12.1715 12.1715 13.3418 13.3418 k = 0.0000 0.0270-0.0000 ( 2517 PWs) bands (ev): -17.1667 -17.1667 -4.4725 -4.4725 -3.8667 -3.8667 -1.9714 -1.9714 -1.9704 -1.9704 3.2321 3.2321 3.4391 3.4391 3.5941 3.5941 3.6497 3.6497 4.3650 4.3650 4.4095 4.4095 8.9304 8.9304 8.9359 8.9359 8.9536 8.9536 12.0907 12.0907 12.1882 12.1882 12.1893 12.1893 13.3488 13.3488 k = 0.0000 0.0405-0.0000 ( 2517 PWs) bands (ev): -17.1664 -17.1664 -4.4780 -4.4780 -3.8623 -3.8623 -1.9710 -1.9710 -1.9688 -1.9688 3.1395 3.1395 3.4457 3.4457 3.5920 3.5920 3.6935 3.6935 4.3682 4.3682 4.4659 4.4659 8.9096 8.9096 8.9164 8.9164 8.9557 8.9557 12.0094 12.0094 12.2174 12.2174 12.2185 12.2185 13.3603 13.3603 k = 0.0000 0.0541-0.0000 ( 2517 PWs) bands (ev): -17.1659 -17.1659 -4.4854 -4.4854 -3.8562 -3.8562 -1.9704 -1.9704 -1.9666 -1.9666 3.0402 3.0402 3.4478 3.4478 3.5891 3.5891 3.7356 3.7356 4.3727 4.3727 4.5408 4.5408 8.8812 8.8812 8.8893 8.8893 8.9592 8.9592 11.9103 11.9103 12.2571 12.2571 12.2583 12.2583 13.3765 13.3765 k = 0.0000 0.0676-0.0000 ( 2517 PWs) bands (ev): -17.1653 -17.1653 -4.4947 -4.4947 -3.8486 -3.8486 -1.9695 -1.9695 -1.9637 -1.9637 2.9372 2.9372 3.4477 3.4477 3.5853 3.5853 3.7741 3.7741 4.3783 4.3783 4.6305 4.6305 8.8462 8.8462 8.8557 8.8557 8.9639 8.9639 11.8001 11.8001 12.3062 12.3062 12.3075 12.3075 13.3971 13.3971 k = 0.0000 0.0811-0.0000 ( 2513 PWs) bands (ev): -17.1647 -17.1647 -4.5057 -4.5057 -3.8396 -3.8396 -1.9684 -1.9684 -1.9602 -1.9602 2.8321 2.8321 3.4464 3.4464 3.5808 3.5808 3.8095 3.8095 4.3852 4.3852 4.7320 4.7320 8.8053 8.8053 8.8165 8.8165 8.9697 8.9697 11.6832 11.6832 12.3634 12.3634 12.3648 12.3648 13.4222 13.4222 k = 0.0000 0.0946-0.0000 ( 2505 PWs) bands (ev): -17.1639 -17.1639 -4.5183 -4.5183 -3.8294 -3.8294 -1.9670 -1.9670 -1.9562 -1.9562 2.7260 2.7260 3.4442 3.4442 3.5755 3.5755 3.8430 3.8430 4.3933 4.3933 4.8424 4.8424 8.7595 8.7595 8.7725 8.7725 8.9764 8.9764 11.5626 11.5626 12.4271 12.4271 12.4288 12.4288 13.4516 13.4516 k = 0.0000 0.1081-0.0000 ( 2509 PWs) bands (ev): -17.1629 -17.1629 -4.5322 -4.5322 -3.8182 -3.8182 -1.9652 -1.9652 -1.9515 -1.9515 2.6197 2.6197 3.4415 3.4415 3.5693 3.5693 3.8754 3.8754 4.4025 4.4025 4.9595 4.9595 8.7096 8.7096 8.7248 8.7248 8.9841 8.9841 11.4402 11.4402 12.4958 12.4958 12.4978 12.4978 13.4853 13.4853 k = 0.0000 0.1216-0.0000 ( 2501 PWs) bands (ev): -17.1619 -17.1619 -4.5474 -4.5474 -3.8060 -3.8060 -1.9631 -1.9631 -1.9464 -1.9464 2.5138 2.5138 3.4382 3.4382 3.5625 3.5625 3.9075 3.9075 4.4129 4.4129 5.0817 5.0817 8.6566 8.6566 8.6741 8.6741 8.9928 8.9928 11.3174 11.3174 12.5676 12.5676 12.5702 12.5702 13.5230 13.5230 k = 0.0000 0.1351-0.0000 ( 2493 PWs) bands (ev): -17.1608 -17.1608 -4.5636 -4.5636 -3.7931 -3.7931 -1.9606 -1.9606 -1.9407 -1.9407 2.4088 2.4088 3.4345 3.4345 3.5549 3.5549 3.9398 3.9398 4.4243 4.4243 5.2078 5.2078 8.6013 8.6013 8.6214 8.6214 9.0023 9.0023 11.1951 11.1951 12.6409 12.6409 12.6441 12.6441 13.5647 13.5647 k = 0.0000 0.1486-0.0000 ( 2489 PWs) bands (ev): -17.1596 -17.1596 -4.5806 -4.5806 -3.7795 -3.7795 -1.9575 -1.9575 -1.9346 -1.9346 2.3050 2.3050 3.4304 3.4304 3.5466 3.5466 3.9726 3.9726 4.4367 4.4367 5.3368 5.3368 8.5444 8.5444 8.5672 8.5672 9.0126 9.0126 11.0740 11.0740 12.7136 12.7136 12.7178 12.7178 13.6102 13.6102 k = 0.0000 0.1622-0.0000 ( 2489 PWs) bands (ev): -17.1584 -17.1584 -4.5984 -4.5984 -3.7654 -3.7654 -1.9540 -1.9540 -1.9281 -1.9281 2.2028 2.2028 3.4260 3.4260 3.5377 3.5377 4.0059 4.0059 4.4500 4.4500 5.4679 5.4679 8.4867 8.4867 8.5123 8.5123 9.0236 9.0236 10.9546 10.9546 12.7839 12.7839 12.7892 12.7892 13.6591 13.6591 k = 0.0000 0.1757-0.0000 ( 2489 PWs) bands (ev): -17.1570 -17.1570 -4.6167 -4.6167 -3.7509 -3.7509 -1.9500 -1.9500 -1.9212 -1.9212 2.1023 2.1023 3.4212 3.4212 3.5281 3.5281 4.0397 4.0397 4.4642 4.4642 5.6006 5.6006 8.4286 8.4286 8.4574 8.4574 9.0354 9.0354 10.8373 10.8373 12.8499 12.8499 12.8565 12.8565 13.7113 13.7113 k = 0.0000 0.1892-0.0000 ( 2493 PWs) bands (ev): -17.1556 -17.1556 -4.6355 -4.6355 -3.7362 -3.7362 -1.9454 -1.9454 -1.9139 -1.9139 2.0037 2.0037 3.4161 3.4161 3.5180 3.5180 4.0741 4.0741 4.4792 4.4792 5.7343 5.7343 8.3708 8.3708 8.4028 8.4028 9.0478 9.0478 10.7225 10.7225 12.9098 12.9098 12.9179 12.9179 13.7663 13.7663 k = 0.0000 0.2027-0.0000 ( 2501 PWs) bands (ev): -17.1542 -17.1542 -4.6545 -4.6545 -3.7213 -3.7213 -1.9402 -1.9402 -1.9063 -1.9063 1.9073 1.9073 3.4108 3.4108 3.5074 3.5074 4.1090 4.1090 4.4950 4.4950 5.8684 5.8684 8.3137 8.3137 8.3490 8.3490 9.0607 9.0607 10.6105 10.6105 12.9622 12.9622 12.9720 12.9720 13.8238 13.8238 k = 0.0000 0.2162-0.0000 ( 2501 PWs) bands (ev): -17.1527 -17.1527 -4.6737 -4.6737 -3.7063 -3.7063 -1.9344 -1.9344 -1.8986 -1.8986 1.8133 1.8133 3.4052 3.4052 3.4963 3.4963 4.1441 4.1441 4.5114 4.5114 6.0027 6.0027 8.2577 8.2577 8.2964 8.2964 9.0741 9.0741 10.5014 10.5014 13.0058 13.0058 13.0175 13.0175 13.8834 13.8834 k = 0.0000 0.2297-0.0000 ( 2505 PWs) bands (ev): -17.1512 -17.1512 -4.6929 -4.6929 -3.6914 -3.6914 -1.9281 -1.9281 -1.8906 -1.8906 1.7218 1.7218 3.3994 3.3994 3.4848 3.4848 4.1793 4.1793 4.5283 4.5283 6.1366 6.1366 8.2032 8.2032 8.2454 8.2454 9.0879 9.0879 10.3956 10.3956 13.0400 13.0400 13.0536 13.0536 13.9444 13.9444 k = 0.0000 0.2432-0.0000 ( 2501 PWs) bands (ev): -17.1497 -17.1497 -4.7119 -4.7119 -3.6765 -3.6765 -1.9211 -1.9211 -1.8825 -1.8825 1.6330 1.6330 3.3935 3.3935 3.4731 3.4731 4.2144 4.2144 4.5457 4.5457 6.2697 6.2697 8.1503 8.1503 8.1961 8.1961 9.1020 9.1020 10.2932 10.2932 13.0646 13.0646 13.0802 13.0802 14.0062 14.0062 k = 0.0000 0.2568-0.0000 ( 2501 PWs) bands (ev): -17.1481 -17.1481 -4.7308 -4.7308 -3.6619 -3.6619 -1.9136 -1.9136 -1.8743 -1.8743 1.5471 1.5471 3.3875 3.3875 3.4611 3.4611 4.2492 4.2492 4.5634 4.5634 6.4015 6.4015 8.0994 8.0994 8.1488 8.1488 9.1163 9.1163 10.1945 10.1945 13.0801 13.0801 13.0975 13.0975 14.0681 14.0681 k = 0.0000 0.2703-0.0000 ( 2497 PWs) bands (ev): -17.1466 -17.1466 -4.7493 -4.7493 -3.6475 -3.6475 -1.9056 -1.9056 -1.8661 -1.8661 1.4642 1.4642 3.3814 3.3814 3.4489 3.4489 4.2836 4.2836 4.5813 4.5813 6.5316 6.5316 8.0507 8.0507 8.1038 8.1038 9.1308 9.1308 10.0996 10.0996 13.0872 13.0872 13.1061 13.1061 14.1292 14.1292 k = 0.0000 0.2838-0.0000 ( 2497 PWs) bands (ev): -17.1451 -17.1451 -4.7674 -4.7674 -3.6335 -3.6335 -1.8971 -1.8971 -1.8579 -1.8579 1.3846 1.3846 3.3752 3.3752 3.4368 3.4368 4.3172 4.3172 4.5993 4.5993 6.6595 6.6595 8.0043 8.0043 8.0610 8.0610 9.1452 9.1452 10.0088 10.0088 13.0869 13.0869 13.1072 13.1072 14.1888 14.1888 k = 0.0000 0.2973-0.0000 ( 2497 PWs) bands (ev): -17.1436 -17.1436 -4.7850 -4.7850 -3.6200 -3.6200 -1.8882 -1.8882 -1.8498 -1.8498 1.3083 1.3083 3.3690 3.3690 3.4246 3.4246 4.3500 4.3500 4.6172 4.6172 6.7847 6.7847 7.9604 7.9604 8.0207 8.0207 9.1595 9.1595 9.9222 9.9222 13.0805 13.0805 13.1019 13.1019 14.2458 14.2458 k = 0.0000 0.3108-0.0000 ( 2501 PWs) bands (ev): -17.1421 -17.1421 -4.8019 -4.8019 -3.6069 -3.6069 -1.8790 -1.8790 -1.8419 -1.8419 1.2356 1.2356 3.3630 3.3630 3.4126 3.4126 4.3817 4.3817 4.6350 4.6350 6.9065 6.9065 7.9191 7.9191 7.9829 7.9829 9.1736 9.1736 9.8401 9.8401 13.0692 13.0692 13.0915 13.0915 14.2995 14.2995 k = 0.0000 0.3243-0.0000 ( 2509 PWs) bands (ev): -17.1407 -17.1407 -4.8181 -4.8181 -3.5944 -3.5944 -1.8695 -1.8695 -1.8343 -1.8343 1.1666 1.1666 3.3570 3.3570 3.4009 3.4009 4.4121 4.4121 4.6524 4.6524 7.0244 7.0244 7.8805 7.8805 7.9477 7.9477 9.1874 9.1874 9.7625 9.7625 13.0542 13.0542 13.0772 13.0772 14.3491 14.3491 k = 0.0000 0.3378-0.0000 ( 2513 PWs) bands (ev): -17.1394 -17.1394 -4.8335 -4.8335 -3.5825 -3.5825 -1.8599 -1.8599 -1.8269 -1.8269 1.1016 1.1016 3.3512 3.3512 3.3895 3.3895 4.4410 4.4410 4.6694 4.6694 7.1378 7.1378 7.8447 7.8447 7.9152 7.9152 9.2007 9.2007 9.6897 9.6897 13.0368 13.0368 13.0602 13.0602 14.3941 14.3941 k = 0.0000 0.3514-0.0000 ( 2497 PWs) bands (ev): -17.1381 -17.1381 -4.8479 -4.8479 -3.5713 -3.5713 -1.8503 -1.8503 -1.8198 -1.8198 1.0408 1.0408 3.3456 3.3456 3.3786 3.3786 4.4683 4.4683 4.6858 4.6858 7.2459 7.2459 7.8116 7.8116 7.8853 7.8853 9.2135 9.2135 9.6219 9.6219 13.0177 13.0177 13.0414 13.0414 14.4344 14.4344 k = 0.0000 0.3649-0.0000 ( 2493 PWs) bands (ev): -17.1369 -17.1369 -4.8614 -4.8614 -3.5609 -3.5609 -1.8408 -1.8408 -1.8131 -1.8131 0.9842 0.9842 3.3403 3.3403 3.3682 3.3682 4.4938 4.4938 4.7014 4.7014 7.3481 7.3481 7.7814 7.7814 7.8580 7.8580 9.2257 9.2257 9.5593 9.5593 12.9979 12.9979 13.0217 13.0217 14.4700 14.4700 k = 0.0000 0.3784-0.0000 ( 2493 PWs) bands (ev): -17.1358 -17.1358 -4.8738 -4.8738 -3.5513 -3.5513 -1.8316 -1.8316 -1.8069 -1.8069 0.9323 0.9323 3.3353 3.3353 3.3584 3.3584 4.5173 4.5173 4.7160 4.7160 7.4436 7.4436 7.7541 7.7541 7.8334 7.8334 9.2370 9.2370 9.5020 9.5020 12.9782 12.9782 13.0020 13.0020 14.5015 14.5015 k = 0.0000 0.3919-0.0000 ( 2497 PWs) bands (ev): -17.1347 -17.1347 -4.8851 -4.8851 -3.5426 -3.5426 -1.8228 -1.8228 -1.8012 -1.8012 0.8851 0.8851 3.3306 3.3306 3.3494 3.3494 4.5388 4.5388 4.7296 4.7296 7.5317 7.5317 7.7297 7.7297 7.8115 7.8115 9.2475 9.2475 9.4502 9.4502 12.9592 12.9592 12.9829 12.9829 14.5294 14.5294 k = 0.0000 0.4054-0.0000 ( 2505 PWs) bands (ev): -17.1338 -17.1338 -4.8952 -4.8952 -3.5347 -3.5347 -1.8145 -1.8145 -1.7961 -1.7961 0.8429 0.8429 3.3264 3.3264 3.3413 3.3413 4.5580 4.5580 4.7420 4.7420 7.6115 7.6115 7.7084 7.7084 7.7922 7.7922 9.2570 9.2570 9.4041 9.4041 12.9413 12.9413 12.9648 12.9648 14.5543 14.5543 k = 0.0000 0.4189-0.0000 ( 2508 PWs) bands (ev): -17.1330 -17.1330 -4.9041 -4.9041 -3.5279 -3.5279 -1.8070 -1.8070 -1.7915 -1.7915 0.8058 0.8058 3.3227 3.3227 3.3340 3.3340 4.5749 4.5749 4.7530 4.7530 7.6784 7.6784 7.6939 7.6939 7.7755 7.7755 9.2655 9.2655 9.3638 9.3638 12.9250 12.9250 12.9484 12.9484 14.5767 14.5767 k = 0.0000 0.4324-0.0000 ( 2492 PWs) bands (ev): -17.1323 -17.1323 -4.9116 -4.9116 -3.5220 -3.5220 -1.8004 -1.8004 -1.7876 -1.7876 0.7741 0.7741 3.3194 3.3194 3.3277 3.3277 4.5893 4.5893 4.7626 4.7626 7.6726 7.6726 7.7455 7.7455 7.7614 7.7614 9.2728 9.2728 9.3294 9.3294 12.9107 12.9107 12.9339 12.9339 14.5968 14.5968 k = 0.0000 0.4459-0.0000 ( 2512 PWs) bands (ev): -17.1317 -17.1317 -4.9179 -4.9179 -3.5171 -3.5171 -1.7947 -1.7947 -1.7843 -1.7843 0.7479 0.7479 3.3167 3.3167 3.3225 3.3225 4.6013 4.6013 4.7706 4.7706 7.6600 7.6600 7.7500 7.7500 7.7965 7.7965 9.2788 9.2788 9.3012 9.3012 12.8986 12.8986 12.9217 12.9217 14.5949 14.5949 k = 0.0000 0.4595-0.0000 ( 2512 PWs) bands (ev): -17.1313 -17.1313 -4.9228 -4.9228 -3.5133 -3.5133 -1.7902 -1.7902 -1.7818 -1.7818 0.7273 0.7273 3.3146 3.3146 3.3184 3.3184 4.6106 4.6106 4.7769 4.7769 7.6500 7.6500 7.7410 7.7410 7.8370 7.8370 9.2785 9.2785 9.2841 9.2841 12.8890 12.8890 12.9120 12.9120 14.5780 14.5780 k = 0.0000 0.4730-0.0000 ( 2496 PWs) bands (ev): -17.1310 -17.1310 -4.9263 -4.9263 -3.5106 -3.5106 -1.7868 -1.7868 -1.7799 -1.7799 0.7126 0.7126 3.3130 3.3130 3.3154 3.3154 4.6174 4.6174 4.7815 4.7815 7.6429 7.6429 7.7347 7.7347 7.8664 7.8664 9.2630 9.2630 9.2873 9.2873 12.8820 12.8820 12.9049 12.9049 14.5658 14.5658 k = 0.0000 0.4865-0.0000 ( 2496 PWs) bands (ev): -17.1308 -17.1308 -4.9284 -4.9284 -3.5090 -3.5090 -1.7848 -1.7848 -1.7788 -1.7788 0.7037 0.7037 3.3121 3.3121 3.3136 3.3136 4.6214 4.6214 4.7842 4.7842 7.6386 7.6386 7.7309 7.7309 7.8841 7.8841 9.2535 9.2535 9.2893 9.2893 12.8778 12.8778 12.9006 12.9006 14.5585 14.5585 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1307 -17.1307 -4.9292 -4.9292 -3.5084 -3.5084 -1.7841 -1.7841 -1.7784 -1.7784 0.7007 0.7007 3.3118 3.3118 3.3130 3.3130 4.6228 4.6228 4.7851 4.7851 7.6372 7.6372 7.7296 7.7296 7.8901 7.8901 9.2503 9.2503 9.2900 9.2900 12.8764 12.8764 12.8992 12.8992 14.5561 14.5561 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1307 -17.1307 -4.9292 -4.9292 -3.5084 -3.5084 -1.7841 -1.7841 -1.7784 -1.7784 0.7007 0.7007 3.3118 3.3118 3.3130 3.3130 4.6228 4.6228 4.7851 4.7851 7.6372 7.6372 7.7296 7.7296 7.8901 7.8901 9.2503 9.2503 9.2900 9.2900 12.8764 12.8764 12.8992 12.8992 14.5561 14.5561 k = 0.0135 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1306 -17.1306 -4.9284 -4.9284 -3.5090 -3.5090 -1.7855 -1.7855 -1.7795 -1.7795 0.7034 0.7034 3.3052 3.3052 3.3134 3.3134 4.6244 4.6244 4.7927 4.7927 7.6318 7.6318 7.7239 7.7239 7.8925 7.8925 9.2579 9.2579 9.2829 9.2829 12.8802 12.8802 12.9046 12.9046 14.5600 14.5600 k = 0.0270 0.5000-0.0000 ( 2500 PWs) bands (ev): -17.1305 -17.1305 -4.9261 -4.9261 -3.5109 -3.5109 -1.7903 -1.7903 -1.7819 -1.7819 0.7115 0.7115 3.2843 3.2843 3.3161 3.3161 4.6277 4.6277 4.8163 4.8163 7.6146 7.6146 7.7089 7.7089 7.8986 7.8986 9.2618 9.2618 9.2802 9.2802 12.8853 12.8853 12.9270 12.9270 14.5719 14.5719 k = 0.0405 0.5000-0.0000 ( 2506 PWs) bands (ev): -17.1302 -17.1302 -4.9222 -4.9222 -3.5140 -3.5140 -1.7992 -1.7992 -1.7848 -1.7848 0.7249 0.7249 3.2514 3.2514 3.3207 3.3207 4.6296 4.6296 4.8573 4.8573 7.5839 7.5839 7.6896 7.6896 7.9065 7.9065 9.2275 9.2275 9.3164 9.3164 12.8881 12.8881 12.9693 12.9693 14.5916 14.5916 k = 0.0541 0.5000-0.0000 ( 2502 PWs) bands (ev): -17.1297 -17.1297 -4.9168 -4.9168 -3.5184 -3.5184 -1.8121 -1.8121 -1.7883 -1.7883 0.7434 0.7434 3.2089 3.2089 3.3271 3.3271 4.6281 4.6281 4.9154 4.9154 7.5396 7.5396 7.6689 7.6689 7.9149 7.9149 9.1808 9.1808 9.3651 9.3651 12.8903 12.8903 13.0288 13.0288 14.6190 14.6190 k = 0.0676 0.5000-0.0000 ( 2498 PWs) bands (ev): -17.1292 -17.1292 -4.9098 -4.9098 -3.5239 -3.5239 -1.8285 -1.8285 -1.7925 -1.7925 0.7668 0.7668 3.1591 3.1591 3.3354 3.3354 4.6230 4.6230 4.9884 4.9884 7.4837 7.4837 7.6471 7.6471 7.9232 7.9232 9.1230 9.1230 9.4248 9.4248 12.8926 12.8926 13.1036 13.1036 14.6538 14.6538 k = 0.0811 0.5000-0.0000 ( 2498 PWs) bands (ev): -17.1286 -17.1286 -4.9014 -4.9014 -3.5307 -3.5307 -1.8481 -1.8481 -1.7975 -1.7975 0.7947 0.7947 3.1043 3.1043 3.3454 3.3454 4.6146 4.6146 5.0736 5.0736 7.4187 7.4187 7.6236 7.6236 7.9314 7.9314 9.0556 9.0556 9.4942 9.4942 12.8954 12.8954 13.1920 13.1920 14.6960 14.6960 k = 0.0946 0.5000-0.0000 ( 2498 PWs) bands (ev): -17.1278 -17.1278 -4.8914 -4.8914 -3.5387 -3.5387 -1.8706 -1.8706 -1.8033 -1.8033 0.8270 0.8270 3.0463 3.0463 3.3572 3.3572 4.6035 4.6035 5.1687 5.1687 7.3466 7.3466 7.5980 7.5980 7.9394 7.9394 8.9799 8.9799 9.5719 9.5719 12.8987 12.8987 13.2925 13.2925 14.7451 14.7451 k = 0.1081 0.5000-0.0000 ( 2498 PWs) bands (ev): -17.1270 -17.1270 -4.8800 -4.8800 -3.5478 -3.5478 -1.8959 -1.8959 -1.8096 -1.8096 0.8632 0.8632 2.9867 2.9867 3.3708 3.3708 4.5899 4.5899 5.2718 5.2718 7.2690 7.2690 7.5701 7.5701 7.9474 7.9474 8.8972 8.8972 9.6569 9.6569 12.9026 12.9026 13.4037 13.4037 14.8008 14.8008 k = 0.1216 0.5000-0.0000 ( 2504 PWs) bands (ev): -17.1261 -17.1261 -4.8671 -4.8671 -3.5582 -3.5582 -1.9235 -1.9235 -1.8166 -1.8166 0.9029 0.9029 2.9267 2.9267 3.3860 3.3860 4.5744 4.5744 5.3813 5.3813 7.1870 7.1870 7.5399 7.5399 7.9555 7.9555 8.8089 8.8089 9.7484 9.7484 12.9071 12.9071 13.5242 13.5242 14.8628 14.8628 k = 0.1351 0.5000-0.0000 ( 2504 PWs) bands (ev): -17.1250 -17.1250 -4.8527 -4.8527 -3.5696 -3.5696 -1.9533 -1.9533 -1.8241 -1.8241 0.9459 0.9459 2.8671 2.8671 3.4029 3.4029 4.5570 4.5570 5.4961 5.4961 7.1017 7.1017 7.5078 7.5078 7.9639 7.9639 8.7161 8.7161 9.8457 9.8457 12.9124 12.9124 13.6528 13.6528 14.9308 14.9308 k = 0.1486 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1239 -17.1239 -4.8370 -4.8370 -3.5821 -3.5821 -1.9850 -1.9850 -1.8321 -1.8321 0.9917 0.9917 2.8087 2.8087 3.4214 3.4214 4.5380 4.5380 5.6151 5.6151 7.0138 7.0138 7.4737 7.4737 7.9724 7.9724 8.6199 8.6199 9.9483 9.9483 12.9185 12.9185 13.7883 13.7883 15.0042 15.0042 k = 0.1622 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1228 -17.1228 -4.8199 -4.8199 -3.5956 -3.5956 -2.0183 -2.0183 -1.8403 -1.8403 1.0401 1.0401 2.7519 2.7519 3.4415 3.4415 4.5176 4.5176 5.7376 5.7376 6.9239 6.9239 7.4381 7.4381 7.9812 7.9812 8.5211 8.5211 10.0558 10.0558 12.9254 12.9254 13.9298 13.9298 15.0827 15.0827 k = 0.1757 0.5000-0.0000 ( 2500 PWs) bands (ev): -17.1215 -17.1215 -4.8015 -4.8015 -3.6101 -3.6101 -2.0530 -2.0530 -1.8488 -1.8488 1.0905 1.0905 2.6973 2.6973 3.4630 3.4630 4.4959 4.4959 5.8628 5.8628 6.8327 6.8327 7.4012 7.4012 7.9903 7.9903 8.4205 8.4205 10.1680 10.1680 12.9331 12.9331 14.0763 14.0763 15.1658 15.1658 k = 0.1892 0.5000-0.0000 ( 2506 PWs) bands (ev): -17.1202 -17.1202 -4.7817 -4.7817 -3.6255 -3.6255 -2.0889 -2.0889 -1.8575 -1.8575 1.1428 1.1428 2.6451 2.6451 3.4860 3.4860 4.4732 4.4732 5.9902 5.9902 6.7406 6.7406 7.3633 7.3633 7.9996 7.9996 8.3190 8.3190 10.2845 10.2845 12.9417 12.9417 14.2270 14.2270 15.2531 15.2531 k = 0.2027 0.5000-0.0000 ( 2506 PWs) bands (ev): -17.1189 -17.1189 -4.7608 -4.7608 -3.6418 -3.6418 -2.1258 -2.1258 -1.8662 -1.8662 1.1965 1.1965 2.5956 2.5956 3.5102 3.5102 4.4496 4.4496 6.1192 6.1192 6.6481 6.6481 7.3246 7.3246 8.0091 8.0091 8.2171 8.2171 10.4053 10.4053 12.9511 12.9511 14.3811 14.3811 15.3391 15.3391 k = 0.2162 0.5000-0.0000 ( 2514 PWs) bands (ev): -17.1175 -17.1175 -4.7386 -4.7386 -3.6589 -3.6589 -2.1634 -2.1634 -1.8748 -1.8748 1.2513 1.2513 2.5489 2.5489 3.5358 3.5358 4.4253 4.4253 6.2492 6.2492 6.5556 6.5556 7.2856 7.2856 8.0188 8.0188 8.1155 8.1155 10.5300 10.5300 12.9613 12.9613 14.5378 14.5378 15.3697 15.3697 k = 0.2297 0.5000-0.0000 ( 2514 PWs) bands (ev): -17.1161 -17.1161 -4.7153 -4.7153 -3.6767 -3.6767 -2.2017 -2.2017 -1.8833 -1.8833 1.3069 1.3069 2.5052 2.5052 3.5624 3.5624 4.4005 4.4005 6.3794 6.3794 6.4638 6.4638 7.2464 7.2464 8.0141 8.0141 8.0290 8.0290 10.6585 10.6585 12.9724 12.9724 14.6963 14.6963 15.3843 15.3843 k = 0.2432 0.5000-0.0000 ( 2514 PWs) bands (ev): -17.1147 -17.1147 -4.6909 -4.6909 -3.6952 -3.6952 -2.2403 -2.2403 -1.8917 -1.8917 1.3630 1.3630 2.4645 2.4645 3.5901 3.5901 4.3753 4.3753 6.3712 6.3712 6.5112 6.5112 7.2073 7.2073 7.9146 7.9146 8.0388 8.0388 10.7906 10.7906 12.9843 12.9843 14.8560 14.8560 15.3844 15.3844 k = 0.2568 0.5000-0.0000 ( 2510 PWs) bands (ev): -17.1133 -17.1133 -4.6655 -4.6655 -3.7142 -3.7142 -2.2791 -2.2791 -1.8997 -1.8997 1.4192 1.4192 2.4270 2.4270 3.6187 3.6187 4.3500 4.3500 6.2810 6.2810 6.6413 6.6413 7.1687 7.1687 7.8164 7.8164 8.0488 8.0488 10.9262 10.9262 12.9970 12.9970 15.0155 15.0155 15.3723 15.3723 k = 0.2703 0.5000-0.0000 ( 2506 PWs) bands (ev): -17.1119 -17.1119 -4.6392 -4.6392 -3.7337 -3.7337 -2.3180 -2.3180 -1.9075 -1.9075 1.4750 1.4750 2.3926 2.3926 3.6479 3.6479 4.3247 4.3247 6.1921 6.1921 6.7705 6.7705 7.1307 7.1307 7.7202 7.7202 8.0588 8.0588 11.0651 11.0651 13.0103 13.0103 15.1716 15.1716 15.3533 15.3533 k = 0.2838 0.5000-0.0000 ( 2508 PWs) bands (ev): -17.1105 -17.1105 -4.6120 -4.6120 -3.7537 -3.7537 -2.3567 -2.3567 -1.9148 -1.9148 1.5303 1.5303 2.3614 2.3614 3.6778 3.6778 4.2996 4.2996 6.1049 6.1049 6.8983 6.8983 7.0936 7.0936 7.6264 7.6264 8.0687 8.0687 11.2069 11.2069 13.0242 13.0242 15.2840 15.2840 15.3698 15.3698 k = 0.2973 0.5000-0.0000 ( 2504 PWs) bands (ev): -17.1091 -17.1091 -4.5841 -4.5841 -3.7740 -3.7740 -2.3949 -2.3949 -1.9218 -1.9218 1.5845 1.5845 2.3335 2.3335 3.7080 3.7080 4.2749 4.2749 6.0198 6.0198 7.0237 7.0237 7.0579 7.0579 7.5354 7.5354 8.0785 8.0785 11.3515 11.3515 13.0387 13.0387 15.2689 15.2689 15.4904 15.4904 k = 0.3108 0.5000-0.0000 ( 2504 PWs) bands (ev): -17.1078 -17.1078 -4.5555 -4.5555 -3.7946 -3.7946 -2.4326 -2.4326 -1.9283 -1.9283 1.6372 1.6372 2.3088 2.3088 3.7384 3.7384 4.2507 4.2507 5.9372 5.9372 7.0229 7.0229 7.1471 7.1471 7.4476 7.4476 8.0880 8.0880 11.4985 11.4985 13.0536 13.0536 15.2321 15.2321 15.3943 15.3943 k = 0.3243 0.5000-0.0000 ( 2508 PWs) bands (ev): -17.1065 -17.1065 -4.5263 -4.5263 -3.8155 -3.8155 -2.4694 -2.4694 -1.9343 -1.9343 1.6879 1.6879 2.2875 2.2875 3.7687 3.7687 4.2273 4.2273 5.8575 5.8575 6.9899 6.9899 7.2666 7.2666 7.3633 7.3633 8.0973 8.0973 11.6475 11.6475 13.0688 13.0688 15.1910 15.1910 15.2925 15.2925 k = 0.3378 0.5000-0.0000 ( 2508 PWs) bands (ev): -17.1052 -17.1052 -4.4967 -4.4967 -3.8366 -3.8366 -2.5051 -2.5051 -1.9399 -1.9399 1.7360 1.7360 2.2696 2.2696 3.7987 3.7987 4.2048 4.2048 5.7811 5.7811 6.9586 6.9586 7.2829 7.2829 7.3822 7.3822 8.1062 8.1062 11.7980 11.7980 13.0843 13.0843 15.1469 15.1469 15.1931 15.1931 k = 0.3514 0.5000-0.0000 ( 2500 PWs) bands (ev): -17.1040 -17.1040 -4.4668 -4.4668 -3.8579 -3.8579 -2.5395 -2.5395 -1.9450 -1.9450 1.7810 1.7810 2.2553 2.2553 3.8281 3.8281 4.1834 4.1834 5.7084 5.7084 6.9291 6.9291 7.2068 7.2068 7.4929 7.4929 8.1148 8.1148 11.9495 11.9495 13.0998 13.0998 15.0842 15.0842 15.1135 15.1135 k = 0.3649 0.5000-0.0000 ( 2504 PWs) bands (ev): -17.1029 -17.1029 -4.4367 -4.4367 -3.8794 -3.8794 -2.5722 -2.5722 -1.9495 -1.9495 1.8223 1.8223 2.2447 2.2447 3.8566 3.8566 4.1631 4.1631 5.6398 5.6398 6.9017 6.9017 7.1354 7.1354 7.5981 7.5981 8.1228 8.1228 12.1013 12.1013 13.1154 13.1154 14.9925 14.9925 15.0659 15.0659 k = 0.3784 0.5000-0.0000 ( 2498 PWs) bands (ev): -17.1019 -17.1019 -4.4066 -4.4066 -3.9009 -3.9009 -2.6030 -2.6030 -1.9537 -1.9537 1.8591 1.8591 2.2379 2.2379 3.8839 3.8839 4.1443 4.1443 5.5757 5.5757 6.8765 6.8765 7.0691 7.0691 7.6969 7.6969 8.1303 8.1303 12.2524 12.2524 13.1307 13.1307 14.9017 14.9017 15.0215 15.0215 k = 0.3919 0.5000-0.0000 ( 2494 PWs) bands (ev): -17.1009 -17.1009 -4.3766 -4.3766 -3.9226 -3.9226 -2.6317 -2.6317 -1.9573 -1.9573 1.8908 1.8908 2.2350 2.2350 3.9096 3.9096 4.1270 4.1270 5.5167 5.5167 6.8536 6.8536 7.0083 7.0083 7.7884 7.7884 8.1372 8.1372 12.4015 12.4015 13.1458 13.1458 14.8158 14.8158 14.9769 14.9769 k = 0.4054 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1001 -17.1001 -4.3469 -4.3469 -3.9444 -3.9444 -2.6578 -2.6578 -1.9605 -1.9605 1.9172 1.9172 2.2357 2.2357 3.9335 3.9335 4.1114 4.1114 5.4632 5.4632 6.8331 6.8331 6.9534 6.9534 7.8719 7.8719 8.1434 8.1434 12.5473 12.5473 13.1605 13.1605 14.7363 14.7363 14.9316 14.9316 k = 0.4189 0.5000-0.0000 ( 2500 PWs) bands (ev): -17.0993 -17.0993 -4.3179 -4.3179 -3.9662 -3.9662 -2.6812 -2.6812 -1.9632 -1.9632 1.9382 1.9382 2.2397 2.2397 3.9550 3.9550 4.0976 4.0976 5.4157 5.4157 6.8151 6.8151 6.9048 6.9048 7.9464 7.9464 8.1489 8.1489 12.6874 12.6874 13.1747 13.1747 14.6644 14.6644 14.8846 14.8846 k = 0.4324 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0987 -17.0987 -4.2897 -4.2897 -3.9878 -3.9878 -2.7015 -2.7015 -1.9654 -1.9654 1.9541 1.9541 2.2459 2.2459 3.9740 3.9740 4.0857 4.0857 5.3745 5.3745 6.7998 6.7998 6.8629 6.8629 8.0112 8.0112 8.1536 8.1536 12.8187 12.8187 13.1887 13.1887 14.6011 14.6011 14.8358 14.8358 k = 0.4459 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0981 -17.0981 -4.2628 -4.2628 -4.0091 -4.0091 -2.7185 -2.7185 -1.9673 -1.9673 1.9656 1.9656 2.2533 2.2533 3.9901 3.9901 4.0758 4.0758 5.3401 5.3401 6.7871 6.7871 6.8280 6.8280 8.0654 8.0654 8.1576 8.1576 12.9368 12.9368 13.2031 13.2031 14.5476 14.5476 14.7857 14.7857 k = 0.4595 0.5000-0.0000 ( 2492 PWs) bands (ev): -17.0977 -17.0977 -4.2381 -4.2381 -4.0293 -4.0293 -2.7320 -2.7320 -1.9687 -1.9687 1.9735 1.9735 2.2606 2.2606 4.0029 4.0029 4.0680 4.0680 5.3130 5.3130 6.7770 6.7770 6.8006 6.8006 8.1084 8.1084 8.1607 8.1607 13.0347 13.0347 13.2194 13.2194 14.5048 14.5048 14.7368 14.7368 k = 0.4730 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0974 -17.0974 -4.2167 -4.2167 -4.0473 -4.0473 -2.7418 -2.7418 -1.9697 -1.9697 1.9786 1.9786 2.2666 2.2666 4.0123 4.0123 4.0624 4.0624 5.2934 5.2934 6.7696 6.7696 6.7811 6.7811 8.1395 8.1395 8.1629 8.1629 13.1036 13.1036 13.2403 13.2403 14.4735 14.4735 14.6941 14.6941 k = 0.4865 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0972 -17.0972 -4.2013 -4.2013 -4.0607 -4.0607 -2.7477 -2.7477 -1.9703 -1.9703 1.9814 1.9814 2.2706 2.2706 4.0180 4.0180 4.0590 4.0590 5.2815 5.2815 6.7644 6.7644 6.7701 6.7701 8.1583 8.1583 8.1643 8.1643 13.1395 13.1395 13.2624 13.2624 14.4544 14.4544 14.6643 14.6643 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0972 -17.0972 -4.1954 -4.1954 -4.0659 -4.0659 -2.7497 -2.7497 -1.9705 -1.9705 1.9823 1.9823 2.2720 2.2720 4.0199 4.0199 4.0579 4.0579 5.2775 5.2775 6.7620 6.7620 6.7671 6.7671 8.1641 8.1641 8.1653 8.1653 13.1496 13.1496 13.2724 13.2724 14.4480 14.4480 14.6535 14.6535 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0972 -17.0972 -4.1954 -4.1954 -4.0659 -4.0659 -2.7497 -2.7497 -1.9705 -1.9705 1.9823 1.9823 2.2720 2.2720 4.0199 4.0199 4.0579 4.0579 5.2775 5.2775 6.7620 6.7620 6.7671 6.7671 8.1641 8.1641 8.1653 8.1653 13.1496 13.1496 13.2724 13.2724 14.4480 14.4480 14.6535 14.6535 k = 0.4906 0.4906-0.0000 ( 2496 PWs) bands (ev): -17.0972 -17.0972 -4.2011 -4.2011 -4.0608 -4.0608 -2.7478 -2.7478 -1.9703 -1.9703 1.9814 1.9814 2.2706 2.2706 4.0180 4.0180 4.0590 4.0590 5.2814 5.2814 6.7642 6.7642 6.7701 6.7701 8.1604 8.1604 8.1624 8.1624 13.1403 13.1403 13.2621 13.2621 14.4541 14.4541 14.6642 14.6642 k = 0.4811 0.4811-0.0000 ( 2492 PWs) bands (ev): -17.0974 -17.0974 -4.2161 -4.2161 -4.0478 -4.0478 -2.7420 -2.7420 -1.9697 -1.9697 1.9787 1.9787 2.2667 2.2667 4.0125 4.0125 4.0623 4.0623 5.2930 5.2930 6.7687 6.7687 6.7815 6.7815 8.1482 8.1482 8.1548 8.1548 13.1125 13.1125 13.2328 13.2328 14.4708 14.4708 14.6964 14.6964 k = 0.4717 0.4717-0.0000 ( 2492 PWs) bands (ev): -17.0977 -17.0977 -4.2368 -4.2368 -4.0305 -4.0305 -2.7325 -2.7325 -1.9687 -1.9687 1.9741 1.9741 2.2606 2.2606 4.0034 4.0034 4.0676 4.0676 5.3122 5.3122 6.7748 6.7748 6.8016 6.8016 8.1278 8.1278 8.1424 8.1424 13.0674 13.0674 13.1886 13.1886 14.4947 14.4947 14.7490 14.7490 k = 0.4623 0.4623-0.0000 ( 2500 PWs) bands (ev): -17.0981 -17.0981 -4.2605 -4.2605 -4.0112 -4.0112 -2.7193 -2.7193 -1.9673 -1.9673 1.9670 1.9670 2.2531 2.2531 3.9910 3.9910 4.0748 4.0748 5.3388 5.3388 6.7831 6.7831 6.8297 6.8297 8.0996 8.0996 8.1251 8.1251 13.0070 13.0070 13.1338 13.1338 14.5231 14.5231 14.8192 14.8192 k = 0.4528 0.4528-0.0000 ( 2500 PWs) bands (ev): -17.0987 -17.0987 -4.2859 -4.2859 -3.9914 -3.9914 -2.7028 -2.7028 -1.9655 -1.9655 1.9573 1.9573 2.2449 2.2449 3.9756 3.9756 4.0838 4.0838 5.3725 5.3725 6.7936 6.7936 6.8652 6.8652 8.0638 8.0638 8.1029 8.1029 12.9346 12.9346 13.0715 13.0715 14.5548 14.5548 14.9029 14.9029 k = 0.4434 0.4434-0.0000 ( 2504 PWs) bands (ev): -17.0993 -17.0993 -4.3121 -4.3121 -3.9718 -3.9718 -2.6831 -2.6831 -1.9632 -1.9632 1.9445 1.9445 2.2369 2.2369 3.9574 3.9574 4.0942 4.0942 5.4130 5.4130 6.8065 6.8065 6.9079 6.9079 8.0208 8.0208 8.0758 8.0758 12.8538 12.8538 13.0038 13.0038 14.5890 14.5890 14.9960 14.9960 k = 0.4340 0.4340-0.0000 ( 2494 PWs) bands (ev): -17.1001 -17.1001 -4.3386 -4.3386 -3.9526 -3.9526 -2.6605 -2.6605 -1.9604 -1.9604 1.9283 1.9283 2.2301 2.2301 3.9370 3.9370 4.1059 4.1059 5.4600 5.4600 6.8217 6.8217 6.9570 6.9570 7.9710 7.9710 8.0438 8.0438 12.7679 12.7679 12.9320 12.9320 14.6251 14.6251 15.0950 15.0950 k = 0.4245 0.4245-0.0000 ( 2500 PWs) bands (ev): -17.1009 -17.1009 -4.3652 -4.3652 -3.9341 -3.9341 -2.6353 -2.6353 -1.9570 -1.9570 1.9087 1.9087 2.2250 2.2250 3.9146 3.9146 4.1185 4.1185 5.5130 5.5130 6.8392 6.8392 7.0123 7.0123 7.9148 7.9148 8.0071 8.0071 12.6792 12.6792 12.8575 12.8575 14.6623 14.6623 15.1972 15.1972 k = 0.4151 0.4151-0.0000 ( 2492 PWs) bands (ev): -17.1019 -17.1019 -4.3914 -4.3914 -3.9163 -3.9163 -2.6080 -2.6080 -1.9531 -1.9531 1.8859 1.8859 2.2222 2.2222 3.8908 3.8908 4.1320 4.1320 5.5716 5.5716 6.8589 6.8589 7.0731 7.0731 7.8527 7.8527 7.9656 7.9656 12.5899 12.5899 12.7812 12.7812 14.6994 14.6994 15.3007 15.3007 k = 0.4057 0.4057-0.0000 ( 2494 PWs) bands (ev): -17.1030 -17.1030 -4.4172 -4.4172 -3.8994 -3.8994 -2.5789 -2.5789 -1.9486 -1.9486 1.8604 1.8604 2.2218 2.2218 3.8657 3.8657 4.1461 4.1461 5.6354 5.6354 6.8810 6.8810 7.1389 7.1389 7.7852 7.7852 7.9195 7.9195 12.5012 12.5012 12.7041 12.7041 14.7351 14.7351 15.4040 15.4040 k = 0.3962 0.3962-0.0000 ( 2494 PWs) bands (ev): -17.1041 -17.1041 -4.4423 -4.4423 -3.8833 -3.8833 -2.5485 -2.5485 -1.9433 -1.9433 1.8327 1.8327 2.2238 2.2238 3.8399 3.8399 4.1606 4.1606 5.7037 5.7037 6.9053 6.9053 7.2091 7.2091 7.7128 7.7128 7.8688 7.8688 12.4143 12.4143 12.6272 12.6272 14.7679 14.7679 15.5063 15.5063 k = 0.3868 0.3868-0.0000 ( 2510 PWs) bands (ev): -17.1054 -17.1054 -4.4666 -4.4666 -3.8681 -3.8681 -2.5171 -2.5171 -1.9374 -1.9374 1.8037 1.8037 2.2281 2.2281 3.8137 3.8137 4.1754 4.1754 5.7763 5.7763 6.9319 6.9319 7.2833 7.2833 7.6361 7.6361 7.8137 7.8137 12.3299 12.3299 12.5512 12.5512 14.7964 14.7964 15.6070 15.6070 k = 0.3774 0.3774-0.0000 ( 2514 PWs) bands (ev): -17.1068 -17.1068 -4.4899 -4.4899 -3.8537 -3.8537 -2.4852 -2.4852 -1.9306 -1.9306 1.7740 1.7740 2.2345 2.2345 3.7873 3.7873 4.1902 4.1902 5.8526 5.8526 6.9607 6.9607 7.3608 7.3608 7.5554 7.5554 7.7542 7.7542 12.2487 12.2487 12.4768 12.4768 14.8193 14.8193 15.7057 15.7057 k = 0.3679 0.3679-0.0000 ( 2506 PWs) bands (ev): -17.1082 -17.1082 -4.5121 -4.5121 -3.8400 -3.8400 -2.4532 -2.4532 -1.9231 -1.9231 1.7445 1.7445 2.2428 2.2428 3.7612 3.7612 4.2049 4.2049 5.9323 5.9323 6.9917 6.9917 7.4410 7.4410 7.4716 7.4716 7.6905 7.6905 12.1711 12.1711 12.4045 12.4045 14.8354 14.8354 15.7943 15.7943 k = 0.3585 0.3585-0.0000 ( 2506 PWs) bands (ev): -17.1098 -17.1098 -4.5331 -4.5331 -3.8272 -3.8272 -2.4216 -2.4216 -1.9147 -1.9147 1.7158 1.7158 2.2530 2.2530 3.7355 3.7355 4.2194 4.2194 6.0148 6.0148 7.0250 7.0250 7.3841 7.3841 7.5241 7.5241 7.6227 7.6227 12.0976 12.0976 12.3348 12.3348 14.8441 14.8441 15.7209 15.7209 k = 0.3491 0.3491-0.0000 ( 2510 PWs) bands (ev): -17.1114 -17.1114 -4.5529 -4.5529 -3.8151 -3.8151 -2.3907 -2.3907 -1.9054 -1.9054 1.6885 1.6885 2.2648 2.2648 3.7104 3.7104 4.2335 4.2335 6.0999 6.0999 7.0604 7.0604 7.2945 7.2945 7.5509 7.5509 7.6088 7.6088 12.0284 12.0284 12.2681 12.2681 14.8450 14.8450 15.6080 15.6080 k = 0.3396 0.3396-0.0000 ( 2510 PWs) bands (ev): -17.1131 -17.1131 -4.5714 -4.5714 -3.8038 -3.8038 -2.3609 -2.3609 -1.8953 -1.8953 1.6633 1.6633 2.2783 2.2783 3.6862 3.6862 4.2470 4.2470 6.1871 6.1871 7.0980 7.0980 7.2028 7.2028 7.4755 7.4755 7.6946 7.6946 11.9638 11.9638 12.2047 12.2047 14.8384 14.8384 15.4968 15.4968 k = 0.3302 0.3302-0.0000 ( 2502 PWs) bands (ev): -17.1148 -17.1148 -4.5884 -4.5884 -3.7932 -3.7932 -2.3325 -2.3325 -1.8845 -1.8845 1.6408 1.6408 2.2932 2.2932 3.6631 3.6631 4.2599 4.2599 6.2761 6.2761 7.1094 7.1094 7.1377 7.1377 7.3966 7.3966 7.7813 7.7813 11.9040 11.9040 12.1448 12.1448 14.8248 14.8248 15.3891 15.3891 k = 0.3208 0.3208-0.0000 ( 2506 PWs) bands (ev): -17.1166 -17.1166 -4.6040 -4.6040 -3.7833 -3.7833 -2.3057 -2.3057 -1.8731 -1.8731 1.6213 1.6213 2.3097 2.3097 3.6411 3.6411 4.2719 4.2719 6.3665 6.3665 7.0147 7.0147 7.1795 7.1795 7.3142 7.3142 7.8682 7.8682 11.8491 11.8491 12.0888 12.0888 14.8051 14.8051 15.2857 15.2857 k = 0.3113 0.3113-0.0000 ( 2500 PWs) bands (ev): -17.1185 -17.1185 -4.6181 -4.6181 -3.7742 -3.7742 -2.2806 -2.2806 -1.8613 -1.8613 1.6055 1.6055 2.3275 2.3275 3.6203 3.6203 4.2829 4.2829 6.4577 6.4577 6.9194 6.9194 7.2232 7.2232 7.2289 7.2289 7.9549 7.9549 11.7991 11.7991 12.0366 12.0366 14.7806 14.7806 15.1875 15.1875 k = 0.3019 0.3019-0.0000 ( 2498 PWs) bands (ev): -17.1204 -17.1204 -4.6306 -4.6306 -3.7659 -3.7659 -2.2574 -2.2574 -1.8494 -1.8494 1.5937 1.5937 2.3468 2.3468 3.6010 3.6010 4.2928 4.2928 6.5484 6.5484 6.8247 6.8247 7.1404 7.1404 7.2692 7.2692 8.0408 8.0408 11.7542 11.7542 11.9885 11.9885 14.7524 14.7524 15.0949 15.0950 k = 0.2925 0.2925-0.0000 ( 2502 PWs) bands (ev): -17.1224 -17.1224 -4.6416 -4.6416 -3.7584 -3.7584 -2.2359 -2.2359 -1.8376 -1.8376 1.5863 1.5863 2.3675 2.3675 3.5831 3.5831 4.3013 4.3013 6.6298 6.6298 6.7396 6.7396 7.0494 7.0494 7.3170 7.3170 8.1253 8.1253 11.7143 11.7143 11.9446 11.9446 14.7219 14.7219 15.0089 15.0089 k = 0.2830 0.2830-0.0000 ( 2494 PWs) bands (ev): -17.1244 -17.1244 -4.6510 -4.6510 -3.7517 -3.7517 -2.2162 -2.2162 -1.8264 -1.8264 1.5836 1.5836 2.3895 2.3895 3.5667 3.5667 4.3085 4.3085 6.6088 6.6088 6.7572 6.7572 6.9560 6.9560 7.3668 7.3668 8.2080 8.2080 11.6793 11.6793 11.9049 11.9049 14.6904 14.6904 14.9298 14.9298 k = 0.2736 0.2736-0.0000 ( 2502 PWs) bands (ev): -17.1264 -17.1264 -4.6588 -4.6588 -3.7458 -3.7458 -2.1982 -2.1982 -1.8159 -1.8159 1.5859 1.5859 2.4129 2.4129 3.5519 3.5519 4.3141 4.3141 6.5176 6.5176 6.8451 6.8451 6.8606 6.8606 7.4184 7.4184 8.2883 8.2883 11.6491 11.6491 11.8694 11.8694 14.6590 14.6590 14.8584 14.8584 k = 0.2642 0.2642-0.0000 ( 2498 PWs) bands (ev): -17.1284 -17.1284 -4.6650 -4.6650 -3.7408 -3.7408 -2.1816 -2.1816 -1.8066 -1.8066 1.5934 1.5934 2.4378 2.4378 3.5386 3.5386 4.3180 4.3180 6.4209 6.4209 6.7628 6.7628 6.9392 6.9392 7.4718 7.4718 8.3657 8.3657 11.6236 11.6236 11.8381 11.8381 14.6291 14.6291 14.7949 14.7949 k = 0.2547 0.2547-0.0000 ( 2512 PWs) bands (ev): -17.1305 -17.1305 -4.6697 -4.6697 -3.7366 -3.7366 -2.1663 -2.1663 -1.7988 -1.7988 1.6063 1.6063 2.4640 2.4640 3.5269 3.5269 4.3202 4.3202 6.3232 6.3232 6.6636 6.6636 7.0345 7.0345 7.5270 7.5270 8.4397 8.4397 11.6025 11.6025 11.8111 11.8111 14.6013 14.6013 14.7320 14.7320 k = 0.2453 0.2453-0.0000 ( 2512 PWs) bands (ev): -17.1326 -17.1326 -4.6727 -4.6727 -3.7333 -3.7333 -2.1521 -2.1521 -1.7927 -1.7927 1.6246 1.6246 2.4916 2.4916 3.5167 3.5167 4.3206 4.3206 6.2252 6.2252 6.5630 6.5630 7.1304 7.1304 7.5838 7.5838 8.5099 8.5099 11.5857 11.5857 11.7882 11.7882 14.5737 14.5737 14.6123 14.6123 k = 0.2358 0.2358-0.0000 ( 2514 PWs) bands (ev): -17.1346 -17.1346 -4.6742 -4.6742 -3.7310 -3.7310 -2.1389 -2.1389 -1.7884 -1.7884 1.6484 1.6484 2.5207 2.5207 3.5080 3.5080 4.3192 4.3192 6.1273 6.1273 6.4612 6.4612 7.2265 7.2265 7.6423 7.6423 8.5758 8.5758 11.5729 11.5729 11.7695 11.7695 14.4755 14.4755 14.5611 14.5611 k = 0.2264 0.2264-0.0000 ( 2504 PWs) bands (ev): -17.1367 -17.1367 -4.6742 -4.6742 -3.7296 -3.7296 -2.1266 -2.1266 -1.7861 -1.7861 1.6777 1.6777 2.5513 2.5513 3.5008 3.5008 4.3159 4.3159 6.0297 6.0297 6.3584 6.3584 7.3227 7.3227 7.7022 7.7022 8.6370 8.6370 11.5639 11.5639 11.7549 11.7549 14.3463 14.3463 14.5453 14.5453 k = 0.2170 0.2170-0.0000 ( 2496 PWs) bands (ev): -17.1387 -17.1387 -4.6727 -4.6727 -3.7291 -3.7291 -2.1150 -2.1150 -1.7859 -1.7859 1.7124 1.7124 2.5833 2.5833 3.4951 3.4951 4.3107 4.3107 5.9324 5.9324 6.2550 6.2550 7.4188 7.4188 7.7635 7.7635 8.6932 8.6932 11.5582 11.5582 11.7443 11.7443 14.2164 14.2164 14.5360 14.5360 k = 0.2075 0.2075-0.0000 ( 2498 PWs) bands (ev): -17.1408 -17.1408 -4.6698 -4.6698 -3.7297 -3.7297 -2.1040 -2.1040 -1.7876 -1.7876 1.7523 1.7523 2.6168 2.6168 3.4907 3.4907 4.3036 4.3036 5.8355 5.8355 6.1511 6.1511 7.5148 7.5148 7.8261 7.8261 8.7441 8.7441 11.5558 11.5558 11.7377 11.7377 14.0867 14.0867 14.5325 14.5325 k = 0.1981 0.1981-0.0000 ( 2498 PWs) bands (ev): -17.1428 -17.1428 -4.6655 -4.6655 -3.7312 -3.7312 -2.0935 -2.0935 -1.7913 -1.7913 1.7973 1.7973 2.6518 2.6518 3.4876 3.4876 4.2947 4.2947 5.7392 5.7392 6.0469 6.0469 7.6103 7.6103 7.8898 7.8898 8.7897 8.7897 11.5564 11.5564 11.7350 11.7350 13.9577 13.9577 14.5351 14.5351 k = 0.1887 0.1887-0.0000 ( 2506 PWs) bands (ev): -17.1447 -17.1447 -4.6599 -4.6599 -3.7337 -3.7337 -2.0834 -2.0834 -1.7968 -1.7968 1.8472 1.8472 2.6882 2.6882 3.4856 3.4856 4.2840 4.2840 5.6434 5.6434 5.9428 5.9428 7.7054 7.7054 7.9545 7.9545 8.8299 8.8299 11.5598 11.5598 11.7360 11.7360 13.8297 13.8297 14.5432 14.5432 k = 0.1792 0.1792-0.0000 ( 2506 PWs) bands (ev): -17.1466 -17.1466 -4.6530 -4.6530 -3.7372 -3.7372 -2.0738 -2.0738 -1.8040 -1.8040 1.9017 1.9017 2.7262 2.7262 3.4849 3.4849 4.2716 4.2716 5.5482 5.5482 5.8389 5.8389 7.7998 7.7998 8.0200 8.0200 8.8646 8.8646 11.5659 11.5659 11.7407 11.7407 13.7030 13.7030 14.5561 14.5561 k = 0.1698 0.1698-0.0000 ( 2508 PWs) bands (ev): -17.1485 -17.1485 -4.6449 -4.6449 -3.7416 -3.7416 -2.0645 -2.0645 -1.8126 -1.8126 1.9605 1.9605 2.7658 2.7658 3.4851 3.4851 4.2575 4.2575 5.4537 5.4537 5.7354 5.7354 7.8933 7.8933 8.0861 8.0861 8.8940 8.8940 11.5746 11.5746 11.7490 11.7490 13.5780 13.5780 14.5716 14.5716 k = 0.1604 0.1604-0.0000 ( 2508 PWs) bands (ev): -17.1503 -17.1503 -4.6358 -4.6358 -3.7469 -3.7469 -2.0556 -2.0556 -1.8224 -1.8224 2.0235 2.0235 2.8067 2.8067 3.4863 3.4863 4.2418 4.2418 5.3601 5.3601 5.6326 5.6326 7.9856 7.9856 8.1527 8.1527 8.9183 8.9183 11.5860 11.5860 11.7607 11.7607 13.4550 13.4550 14.5810 14.5810 k = 0.1509 0.1509-0.0000 ( 2500 PWs) bands (ev): -17.1520 -17.1520 -4.6257 -4.6257 -3.7531 -3.7531 -2.0471 -2.0471 -1.8332 -1.8332 2.0902 2.0902 2.8492 2.8492 3.4884 3.4884 4.2245 4.2245 5.2674 5.2674 5.5307 5.5307 8.0764 8.0764 8.2194 8.2194 8.9379 8.9379 11.6002 11.6002 11.7757 11.7757 13.3344 13.3344 14.5154 14.5154 k = 0.1415 0.1415-0.0000 ( 2498 PWs) bands (ev): -17.1537 -17.1537 -4.6147 -4.6147 -3.7601 -3.7601 -2.0388 -2.0388 -1.8448 -1.8448 2.1604 2.1604 2.8931 2.8931 3.4912 3.4912 4.2056 4.2056 5.1758 5.1758 5.4299 5.4299 8.1655 8.1655 8.2860 8.2860 8.9530 8.9530 11.6172 11.6172 11.7938 11.7938 13.2167 13.2167 14.4071 14.4071 k = 0.1321 0.1321-0.0000 ( 2502 PWs) bands (ev): -17.1553 -17.1553 -4.6030 -4.6030 -3.7679 -3.7679 -2.0310 -2.0310 -1.8569 -1.8569 2.2338 2.2338 2.9383 2.9383 3.4946 3.4946 4.1851 4.1851 5.0858 5.0858 5.3305 5.3305 8.2523 8.2523 8.3522 8.3522 8.9641 8.9641 11.6375 11.6375 11.8148 11.8148 13.1022 13.1022 14.2982 14.2982 k = 0.1226 0.1226-0.0000 ( 2506 PWs) bands (ev): -17.1568 -17.1568 -4.5908 -4.5908 -3.7763 -3.7763 -2.0235 -2.0235 -1.8693 -1.8693 2.3100 2.3100 2.9847 2.9847 3.4986 3.4986 4.1626 4.1626 4.9975 4.9975 5.2327 5.2327 8.3364 8.3364 8.4175 8.4175 8.9716 8.9716 11.6611 11.6611 11.8385 11.8385 12.9913 12.9913 14.1917 14.1917 k = 0.1132 0.1132-0.0000 ( 2506 PWs) bands (ev): -17.1583 -17.1583 -4.5780 -4.5780 -3.7853 -3.7853 -2.0164 -2.0164 -1.8818 -1.8818 2.3889 2.3889 3.0323 3.0323 3.5030 3.5030 4.1380 4.1380 4.9117 4.9117 5.1367 5.1367 8.4173 8.4173 8.4817 8.4817 8.9761 8.9761 11.6885 11.6885 11.8648 11.8648 12.8847 12.8847 14.0883 14.0883 k = 0.1038 0.1038-0.0000 ( 2506 PWs) bands (ev): -17.1596 -17.1596 -4.5650 -4.5650 -3.7947 -3.7947 -2.0097 -2.0097 -1.8940 -1.8940 2.4700 2.4700 3.0807 3.0807 3.5078 3.5078 4.1108 4.1108 4.8288 4.8288 5.0429 5.0429 8.4946 8.4946 8.5443 8.5443 8.9780 8.9780 11.7198 11.7198 11.8931 11.8931 12.7828 12.7828 13.9888 13.9888 k = 0.0943 0.0943-0.0000 ( 2504 PWs) bands (ev): -17.1608 -17.1608 -4.5519 -4.5519 -3.8043 -3.8043 -2.0035 -2.0035 -1.9059 -1.9059 2.5530 2.5530 3.1297 3.1297 3.5130 3.5130 4.0804 4.0804 4.7499 4.7499 4.9516 4.9516 8.5675 8.5675 8.6047 8.6047 8.9778 8.9778 11.7554 11.7554 11.9233 11.9233 12.6862 12.6862 13.8934 13.8934 k = 0.0849 0.0849-0.0000 ( 2506 PWs) bands (ev): -17.1620 -17.1620 -4.5390 -4.5390 -3.8141 -3.8141 -1.9977 -1.9977 -1.9173 -1.9173 2.6377 2.6377 3.1790 3.1790 3.5185 3.5185 4.0460 4.0460 4.6760 4.6760 4.8633 4.8633 8.6356 8.6356 8.6624 8.6624 8.9761 8.9761 11.7952 11.7952 11.9548 11.9548 12.5956 12.5956 13.8028 13.8028 k = 0.0755 0.0755-0.0000 ( 2510 PWs) bands (ev): -17.1630 -17.1630 -4.5264 -4.5264 -3.8238 -3.8238 -1.9924 -1.9924 -1.9279 -1.9279 2.7237 2.7237 3.2278 3.2278 3.5244 3.5244 4.0068 4.0068 4.6084 4.6084 4.7784 4.7784 8.6983 8.6983 8.7168 8.7168 8.9732 8.9732 11.8391 11.8391 11.9871 11.9871 12.5117 12.5117 13.7175 13.7175 k = 0.0660 0.0660-0.0000 ( 2510 PWs) bands (ev): -17.1639 -17.1639 -4.5144 -4.5144 -3.8331 -3.8331 -1.9877 -1.9877 -1.9376 -1.9376 2.8107 2.8107 3.2753 3.2753 3.5308 3.5308 3.9618 3.9618 4.5481 4.5481 4.6976 4.6976 8.7549 8.7549 8.7673 8.7673 8.9696 8.9696 11.8868 11.8868 12.0196 12.0196 12.4351 12.4351 13.6382 13.6382 k = 0.0566 0.0566-0.0000 ( 2506 PWs) bands (ev): -17.1647 -17.1647 -4.5033 -4.5033 -3.8419 -3.8419 -1.9836 -1.9836 -1.9463 -1.9463 2.8982 2.8982 3.3203 3.3203 3.5381 3.5381 3.9106 3.9106 4.4963 4.4963 4.6217 4.6217 8.8049 8.8049 8.8132 8.8132 8.9656 8.9656 11.9375 11.9375 12.0514 12.0514 12.3666 12.3666 13.5658 13.5658 k = 0.0472 0.0472-0.0000 ( 2509 PWs) bands (ev): -17.1654 -17.1654 -4.4933 -4.4933 -3.8499 -3.8499 -1.9800 -1.9800 -1.9539 -1.9539 2.9858 2.9858 3.3610 3.3610 3.5468 3.5468 3.8534 3.8534 4.4533 4.4533 4.5519 4.5519 8.8478 8.8478 8.8539 8.8539 8.9617 8.9617 11.9898 11.9898 12.0815 12.0815 12.3069 12.3069 13.5013 13.5013 k = 0.0377 0.0377-0.0000 ( 2517 PWs) bands (ev): -17.1659 -17.1659 -4.4846 -4.4846 -3.8569 -3.8569 -1.9771 -1.9771 -1.9602 -1.9602 3.0728 3.0728 3.3948 3.3948 3.5572 3.5572 3.7912 3.7912 4.4193 4.4193 4.4898 4.4898 8.8832 8.8832 8.8885 8.8885 8.9582 8.9582 12.0414 12.0414 12.1088 12.1088 12.2569 12.2569 13.4458 13.4458 k = 0.0283 0.0283-0.0000 ( 2517 PWs) bands (ev): -17.1664 -17.1664 -4.4776 -4.4776 -3.8626 -3.8626 -1.9747 -1.9747 -1.9652 -1.9652 3.1583 3.1583 3.4187 3.4187 3.5696 3.5696 3.7265 3.7265 4.3938 4.3938 4.4374 4.4374 8.9111 8.9111 8.9161 8.9161 8.9553 8.9553 12.0891 12.0891 12.1320 12.1320 12.2171 12.2171 13.4007 13.4007 k = 0.0189 0.0189-0.0000 ( 2517 PWs) bands (ev): -17.1667 -17.1667 -4.4724 -4.4724 -3.8668 -3.8668 -1.9731 -1.9731 -1.9688 -1.9688 3.2404 3.2404 3.4293 3.4293 3.5822 3.5822 3.6643 3.6643 4.3762 4.3762 4.3970 4.3970 8.9312 8.9312 8.9358 8.9358 8.9535 8.9535 12.1288 12.1288 12.1498 12.1498 12.1883 12.1883 13.3672 13.3672 k = 0.0094 0.0094-0.0000 ( 2517 PWs) bands (ev): -17.1669 -17.1669 -4.4692 -4.4692 -3.8694 -3.8694 -1.9721 -1.9721 -1.9710 -1.9710 3.3151 3.3151 3.4209 3.4209 3.5920 3.5920 3.6151 3.6151 4.3659 4.3659 4.3713 4.3713 8.9434 8.9434 8.9458 8.9458 8.9544 8.9544 12.1554 12.1554 12.1611 12.1611 12.1708 12.1708 13.3465 13.3465 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -17.1669 -17.1669 -4.4681 -4.4681 -3.8703 -3.8703 -1.9717 -1.9717 -1.9717 -1.9717 3.3631 3.3631 3.3978 3.3978 3.5957 3.5957 3.5957 3.5957 4.3625 4.3625 4.3625 4.3625 8.9475 8.9475 8.9475 8.9475 8.9563 8.9563 12.1644 12.1644 12.1644 12.1644 12.1659 12.1659 13.3395 13.3395 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -17.1669 -17.1669 -4.4681 -4.4681 -3.8703 -3.8703 -1.9717 -1.9717 -1.9717 -1.9717 3.3631 3.3631 3.3978 3.3978 3.5957 3.5957 3.5957 3.5957 4.3625 4.3625 4.3625 4.3625 8.9475 8.9475 8.9475 8.9475 8.9563 8.9563 12.1644 12.1644 12.1644 12.1644 12.1659 12.1659 13.3395 13.3395 k = 0.0078 0.0078 0.0078 ( 2517 PWs) bands (ev): -17.1669 -17.1669 -4.4693 -4.4693 -3.8694 -3.8694 -1.9722 -1.9722 -1.9709 -1.9709 3.3145 3.3145 3.4207 3.4207 3.5909 3.5909 3.6168 3.6168 4.3686 4.3686 4.3689 4.3689 8.9433 8.9433 8.9457 8.9457 8.9543 8.9543 12.1599 12.1599 12.1608 12.1608 12.1663 12.1663 13.3515 13.3516 k = 0.0156 0.0156 0.0156 ( 2517 PWs) bands (ev): -17.1667 -17.1667 -4.4725 -4.4725 -3.8667 -3.8667 -1.9734 -1.9734 -1.9684 -1.9684 3.2401 3.2401 3.4267 3.4267 3.5767 3.5767 3.6717 3.6717 4.3866 4.3866 4.3878 4.3878 8.9309 8.9309 8.9352 8.9352 8.9535 8.9535 12.1471 12.1471 12.1481 12.1481 12.1702 12.1702 13.3866 13.3866 k = 0.0234 0.0234 0.0234 ( 2517 PWs) bands (ev): -17.1664 -17.1664 -4.4778 -4.4778 -3.8624 -3.8624 -1.9756 -1.9756 -1.9643 -1.9643 3.1599 3.1599 3.4136 3.4136 3.5544 3.5544 3.7437 3.7437 4.4156 4.4156 4.4178 4.4178 8.9103 8.9103 8.9147 8.9147 8.9551 8.9551 12.1280 12.1280 12.1290 12.1290 12.1768 12.1768 13.4426 13.4426 k = 0.0312 0.0312 0.0312 ( 2511 PWs) bands (ev): -17.1659 -17.1659 -4.4850 -4.4850 -3.8566 -3.8566 -1.9785 -1.9785 -1.9587 -1.9587 3.0776 3.0776 3.3893 3.3893 3.5256 3.5256 3.8227 3.8227 4.4541 4.4541 4.4575 4.4575 8.8820 8.8820 8.8859 8.8859 8.9575 8.9575 12.1050 12.1050 12.1061 12.1061 12.1861 12.1861 13.5166 13.5166 k = 0.0391 0.0391 0.0391 ( 2511 PWs) bands (ev): -17.1653 -17.1653 -4.4937 -4.4937 -3.8496 -3.8496 -1.9823 -1.9823 -1.9515 -1.9515 2.9949 2.9949 3.3578 3.3578 3.4917 3.4917 3.9044 3.9044 4.5008 4.5008 4.5051 4.5051 8.8463 8.8463 8.8494 8.8494 8.9600 8.9600 12.0808 12.0808 12.0818 12.0818 12.1980 12.1980 13.6055 13.6055 k = 0.0469 0.0469 0.0469 ( 2511 PWs) bands (ev): -17.1646 -17.1646 -4.5037 -4.5037 -3.8417 -3.8417 -1.9868 -1.9868 -1.9431 -1.9431 2.9127 2.9127 3.3214 3.3214 3.4542 3.4542 3.9871 3.9871 4.5543 4.5543 4.5594 4.5594 8.8037 8.8037 8.8058 8.8058 8.9619 8.9619 12.0572 12.0572 12.0583 12.0583 12.2125 12.2125 13.7064 13.7064 k = 0.0547 0.0547 0.0547 ( 2511 PWs) bands (ev): -17.1638 -17.1638 -4.5147 -4.5147 -3.8331 -3.8331 -1.9921 -1.9921 -1.9334 -1.9334 2.8316 2.8316 3.2815 3.2815 3.4140 3.4140 4.0698 4.0698 4.6136 4.6136 4.6192 4.6192 8.7549 8.7549 8.7557 8.7557 8.9626 8.9626 12.0359 12.0359 12.0371 12.0371 12.2297 12.2297 13.8168 13.8168 k = 0.0625 0.0625 0.0625 ( 2511 PWs) bands (ev): -17.1628 -17.1628 -4.5264 -4.5264 -3.8241 -3.8241 -1.9981 -1.9981 -1.9227 -1.9227 2.7523 2.7523 3.2392 3.2392 3.3719 3.3719 4.1522 4.1522 4.6777 4.6777 4.6836 4.6836 8.6998 8.6998 8.7004 8.7004 8.9613 8.9613 12.0181 12.0181 12.0193 12.0193 12.2495 12.2495 13.9344 13.9344 k = 0.0703 0.0703 0.0703 ( 2511 PWs) bands (ev): -17.1618 -17.1618 -4.5385 -4.5385 -3.8149 -3.8149 -2.0049 -2.0049 -1.9112 -1.9112 2.6750 2.6750 3.1952 3.1952 3.3286 3.3286 4.2339 4.2339 4.7460 4.7460 4.7519 4.7519 8.6388 8.6388 8.6410 8.6410 8.9571 8.9571 12.0045 12.0045 12.0057 12.0057 12.2720 12.2720 14.0570 14.0570 k = 0.0781 0.0781 0.0781 ( 2511 PWs) bands (ev): -17.1606 -17.1606 -4.5507 -4.5507 -3.8059 -3.8059 -2.0122 -2.0122 -1.8991 -1.8991 2.6004 2.6004 3.1501 3.1501 3.2844 3.2844 4.3149 4.3149 4.8178 4.8178 4.8237 4.8237 8.5733 8.5733 8.5774 8.5774 8.9493 8.9493 11.9956 11.9956 11.9968 11.9968 12.2971 12.2971 14.1827 14.1827 k = 0.0859 0.0859 0.0859 ( 2508 PWs) bands (ev): -17.1593 -17.1593 -4.5628 -4.5628 -3.7972 -3.7972 -2.0202 -2.0202 -1.8866 -1.8866 2.5287 2.5287 3.1042 3.1042 3.2396 3.2396 4.3949 4.3949 4.8928 4.8928 4.8984 4.8984 8.5041 8.5041 8.5102 8.5102 8.9368 8.9368 11.9916 11.9916 11.9929 11.9929 12.3248 12.3248 14.3092 14.3092 k = 0.0938 0.0937 0.0937 ( 2508 PWs) bands (ev): -17.1579 -17.1579 -4.5746 -4.5746 -3.7889 -3.7889 -2.0287 -2.0287 -1.8741 -1.8741 2.4603 2.4603 3.0578 3.0578 3.1943 3.1943 4.4740 4.4740 4.9704 4.9704 4.9757 4.9757 8.4319 8.4319 8.4402 8.4402 8.9189 8.9189 11.9927 11.9927 11.9939 11.9939 12.3552 12.3552 14.4344 14.4344 k = 0.1016 0.1016 0.1016 ( 2502 PWs) bands (ev): -17.1564 -17.1564 -4.5858 -4.5858 -3.7812 -3.7812 -2.0378 -2.0378 -1.8618 -1.8618 2.3956 2.3956 3.0112 3.0112 3.1488 3.1488 4.5521 4.5521 5.0505 5.0505 5.0555 5.0555 8.3574 8.3574 8.3681 8.3681 8.8946 8.8946 11.9988 11.9988 11.9999 11.9999 12.3881 12.3881 14.5556 14.5556 k = 0.1094 0.1094 0.1094 ( 2496 PWs) bands (ev): -17.1548 -17.1548 -4.5963 -4.5963 -3.7741 -3.7741 -2.0473 -2.0473 -1.8501 -1.8501 2.3350 2.3350 2.9644 2.9644 3.1030 3.1030 4.6291 4.6291 5.1328 5.1328 5.1374 5.1374 8.2812 8.2812 8.2945 8.2945 8.8634 8.8634 12.0099 12.0099 12.0109 12.0109 12.4237 12.4237 14.6701 14.6701 k = 0.1172 0.1172 0.1172 ( 2502 PWs) bands (ev): -17.1531 -17.1531 -4.6059 -4.6059 -3.7679 -3.7679 -2.0572 -2.0572 -1.8392 -1.8392 2.2788 2.2788 2.9175 2.9175 3.0571 3.0571 4.7051 4.7051 5.2170 5.2170 5.2212 5.2212 8.2039 8.2039 8.2200 8.2200 8.8247 8.8247 12.0259 12.0259 12.0267 12.0267 12.4620 12.4620 14.7229 14.7229 k = 0.1250 0.1250 0.1250 ( 2502 PWs) bands (ev): -17.1513 -17.1513 -4.6145 -4.6145 -3.7625 -3.7625 -2.0675 -2.0675 -1.8295 -1.8295 2.2273 2.2273 2.8707 2.8707 3.0110 3.0110 4.7800 4.7800 5.3030 5.3030 5.3067 5.3067 8.1260 8.1260 8.1452 8.1452 8.7781 8.7781 12.0467 12.0467 12.0473 12.0473 12.5028 12.5028 14.6845 14.6845 k = 0.1328 0.1328 0.1328 ( 2496 PWs) bands (ev): -17.1494 -17.1494 -4.6220 -4.6220 -3.7579 -3.7579 -2.0781 -2.0781 -1.8214 -1.8214 2.1808 2.1808 2.8239 2.8239 2.9647 2.9647 4.8539 4.8539 5.3905 5.3905 5.3938 5.3938 8.0481 8.0481 8.0706 8.0706 8.7236 8.7236 12.0720 12.0720 12.0724 12.0724 12.5462 12.5462 14.6583 14.6583 k = 0.1406 0.1406 0.1406 ( 2503 PWs) bands (ev): -17.1475 -17.1475 -4.6283 -4.6283 -3.7543 -3.7543 -2.0889 -2.0889 -1.8150 -1.8150 2.1395 2.1395 2.7773 2.7773 2.9182 2.9182 4.9267 4.9267 5.4794 5.4794 5.4824 5.4824 7.9706 7.9706 7.9967 7.9967 8.6612 8.6612 12.1019 12.1019 12.1019 12.1019 12.5923 12.5923 14.6466 14.6466 k = 0.1484 0.1484 0.1484 ( 2500 PWs) bands (ev): -17.1454 -17.1454 -4.6331 -4.6331 -3.7515 -3.7515 -2.1000 -2.1000 -1.8108 -1.8108 2.1035 2.1035 2.7308 2.7308 2.8715 2.8715 4.9984 4.9984 5.5695 5.5695 5.5721 5.5721 7.8940 7.8940 7.9238 7.9238 8.5914 8.5914 12.1358 12.1358 12.1362 12.1362 12.6409 12.6409 14.6491 14.6491 k = 0.1562 0.1562 0.1562 ( 2503 PWs) bands (ev): -17.1433 -17.1433 -4.6366 -4.6366 -3.7496 -3.7496 -2.1112 -2.1112 -1.8089 -1.8089 2.0730 2.0730 2.6844 2.6844 2.8245 2.8245 5.0690 5.0690 5.6606 5.6606 5.6629 5.6629 7.8187 7.8187 7.8525 7.8525 8.5146 8.5146 12.1739 12.1739 12.1747 12.1747 12.6922 12.6922 14.6650 14.6650 k = 0.1641 0.1641 0.1641 ( 2515 PWs) bands (ev): -17.1412 -17.1412 -4.6387 -4.6387 -3.7485 -3.7485 -2.1224 -2.1224 -1.8095 -1.8095 2.0479 2.0479 2.6381 2.6381 2.7772 2.7772 5.1384 5.1384 5.7526 5.7526 5.7545 5.7545 7.7450 7.7450 7.7830 7.7830 8.4316 8.4316 12.2161 12.2161 12.2174 12.2174 12.7460 12.7460 14.6934 14.6934 k = 0.1719 0.1719 0.1719 ( 2512 PWs) bands (ev): -17.1389 -17.1389 -4.6392 -4.6392 -3.7483 -3.7483 -2.1337 -2.1337 -1.8127 -1.8127 2.0282 2.0282 2.5921 2.5921 2.7297 2.7297 5.2065 5.2065 5.8452 5.8452 5.8469 5.8469 7.6731 7.6731 7.7157 7.7157 8.3435 8.3435 12.2623 12.2623 12.2642 12.2642 12.8024 12.8024 14.7329 14.7329 k = 0.1797 0.1797 0.1797 ( 2500 PWs) bands (ev): -17.1367 -17.1367 -4.6381 -4.6381 -3.7488 -3.7488 -2.1450 -2.1450 -1.8188 -1.8188 2.0137 2.0137 2.5463 2.5463 2.6818 2.6818 5.2733 5.2733 5.9383 5.9383 5.9398 5.9398 7.6035 7.6035 7.6508 7.6508 8.2513 8.2513 12.3125 12.3125 12.3149 12.3149 12.8613 12.8613 14.7817 14.7817 k = 0.1875 0.1875 0.1875 ( 2494 PWs) bands (ev): -17.1343 -17.1343 -4.6355 -4.6355 -3.7501 -3.7501 -2.1563 -2.1563 -1.8276 -1.8276 2.0041 2.0041 2.5009 2.5009 2.6335 2.6335 5.3385 5.3385 6.0317 6.0317 6.0330 6.0330 7.5364 7.5364 7.5886 7.5886 8.1562 8.1562 12.3665 12.3665 12.3696 12.3696 12.9229 12.9229 14.8380 14.8380 k = 0.1953 0.1953 0.1953 ( 2503 PWs) bands (ev): -17.1320 -17.1320 -4.6313 -4.6313 -3.7521 -3.7521 -2.1674 -2.1674 -1.8392 -1.8392 1.9990 1.9990 2.4557 2.4557 2.5849 2.5849 5.4020 5.4020 6.1250 6.1250 6.1262 6.1262 7.4720 7.4720 7.5293 7.5293 8.0597 8.0597 12.4244 12.4244 12.4281 12.4281 12.9870 12.9870 14.8998 14.8998 k = 0.2031 0.2031 0.2031 ( 2497 PWs) bands (ev): -17.1296 -17.1296 -4.6254 -4.6254 -3.7548 -3.7548 -2.1784 -2.1784 -1.8535 -1.8535 1.9979 1.9979 2.4112 2.4112 2.5359 2.5359 5.4635 5.4635 6.2182 6.2182 6.2193 6.2193 7.4106 7.4106 7.4732 7.4732 7.9630 7.9630 12.4860 12.4860 12.4904 12.4904 13.0536 13.0536 14.9647 14.9647 k = 0.2109 0.2109 0.2109 ( 2509 PWs) bands (ev): -17.1271 -17.1271 -4.6180 -4.6180 -3.7581 -3.7581 -2.1891 -2.1891 -1.8703 -1.8703 1.9998 1.9998 2.3674 2.3674 2.4866 2.4866 5.5227 5.5227 6.3108 6.3108 6.3120 6.3120 7.3524 7.3524 7.4205 7.4205 7.8676 7.8676 12.5513 12.5513 12.5566 12.5566 13.1228 13.1228 15.0304 15.0304 k = 0.2188 0.2187 0.2187 ( 2509 PWs) bands (ev): -17.1247 -17.1247 -4.6090 -4.6090 -3.7619 -3.7619 -2.1997 -2.1997 -1.8894 -1.8894 2.0040 2.0040 2.3248 2.3248 2.4369 2.4369 5.5791 5.5791 6.4024 6.4024 6.4038 6.4038 7.2978 7.2978 7.3714 7.3714 7.7752 7.7752 12.6203 12.6203 12.6264 12.6264 13.1945 13.1945 15.0944 15.0944 k = 0.2266 0.2266 0.2266 ( 2491 PWs) bands (ev): -17.1222 -17.1222 -4.5984 -4.5984 -3.7662 -3.7662 -2.2100 -2.2100 -1.9107 -1.9107 2.0091 2.0091 2.2841 2.2841 2.3870 2.3870 5.6324 5.6324 6.4925 6.4925 6.4944 6.4944 7.2473 7.2473 7.3263 7.3263 7.6872 7.6872 12.6930 12.6930 12.7000 12.7000 13.2687 13.2687 15.1544 15.1544 k = 0.2344 0.2344 0.2344 ( 2497 PWs) bands (ev): -17.1197 -17.1197 -4.5863 -4.5863 -3.7710 -3.7710 -2.2200 -2.2200 -1.9338 -1.9338 2.0131 2.0131 2.2465 2.2465 2.3368 2.3368 5.6820 5.6820 6.5801 6.5801 6.5830 6.5830 7.2016 7.2016 7.2857 7.2857 7.6055 7.6055 12.7693 12.7693 12.7773 12.7773 13.3455 13.3455 15.1832 15.1832 k = 0.2422 0.2422 0.2422 ( 2488 PWs) bands (ev): -17.1172 -17.1172 -4.5727 -4.5727 -3.7762 -3.7762 -2.2296 -2.2296 -1.9585 -1.9585 2.0134 2.0134 2.2138 2.2138 2.2864 2.2864 5.7274 5.7274 6.6635 6.6635 6.6686 6.6686 7.1622 7.1622 7.2506 7.2506 7.5316 7.5316 12.8493 12.8493 12.8583 12.8583 13.4247 13.4247 15.1920 15.1920 k = 0.2500 0.2500 0.2500 ( 2494 PWs) bands (ev): -17.1147 -17.1147 -4.5577 -4.5577 -3.7817 -3.7817 -2.2389 -2.2389 -1.9844 -1.9844 2.0066 2.0066 2.1885 2.1885 2.2358 2.2358 5.7680 5.7680 6.7398 6.7398 6.7495 6.7495 7.1319 7.1319 7.2223 7.2223 7.4672 7.4672 12.9329 12.9329 12.9429 12.9429 13.5065 13.5065 15.2028 15.2028 k = 0.2578 0.2578 0.2578 ( 2488 PWs) bands (ev): -17.1123 -17.1123 -4.5413 -4.5413 -3.7876 -3.7876 -2.2479 -2.2479 -2.0113 -2.0113 1.9901 1.9901 2.1726 2.1726 2.1852 2.1852 5.8035 5.8035 6.8026 6.8026 6.8225 6.8225 7.1166 7.1166 7.2040 7.2040 7.4138 7.4138 13.0200 13.0200 13.0312 13.0312 13.5907 13.5907 15.2157 15.2157 k = 0.2656 0.2656 0.2656 ( 2488 PWs) bands (ev): -17.1098 -17.1098 -4.5237 -4.5237 -3.7937 -3.7937 -2.2564 -2.2564 -2.0389 -2.0389 1.9642 1.9642 2.1346 2.1346 2.1647 2.1647 5.8336 5.8336 6.8426 6.8426 6.8822 6.8822 7.1257 7.1257 7.2006 7.2006 7.3726 7.3726 13.1107 13.1107 13.1231 13.1231 13.6773 13.6773 15.2309 15.2309 k = 0.2734 0.2734 0.2734 ( 2491 PWs) bands (ev): -17.1074 -17.1074 -4.5050 -4.5050 -3.8000 -3.8000 -2.2645 -2.2645 -2.0667 -2.0667 1.9315 1.9315 2.0840 2.0840 2.1616 2.1616 5.8585 5.8585 6.8550 6.8550 6.9219 6.9219 7.1634 7.1634 7.2188 7.2188 7.3443 7.3443 13.2050 13.2050 13.2186 13.2186 13.7665 13.7665 15.2487 15.2487 k = 0.2812 0.2812 0.2812 ( 2491 PWs) bands (ev): -17.1049 -17.1049 -4.4852 -4.4852 -3.8065 -3.8065 -2.2721 -2.2721 -2.0946 -2.0946 1.8947 1.8947 2.0337 2.0337 2.1597 2.1597 5.8786 5.8786 6.8475 6.8475 6.9398 6.9398 7.2219 7.2219 7.2600 7.2600 7.3295 7.3295 13.3028 13.3028 13.3176 13.3176 13.8580 13.8580 15.2690 15.2690 k = 0.2891 0.2891 0.2891 ( 2497 PWs) bands (ev): -17.1025 -17.1025 -4.4645 -4.4645 -3.8130 -3.8130 -2.2794 -2.2794 -2.1223 -2.1223 1.8557 1.8557 1.9837 1.9837 2.1564 2.1564 5.8949 5.8949 6.8304 6.8304 6.9419 6.9419 7.2890 7.2890 7.3181 7.3181 7.3295 7.3295 13.4040 13.4040 13.4202 13.4202 13.9520 13.9520 15.2921 15.2921 k = 0.2969 0.2969 0.2969 ( 2497 PWs) bands (ev): -17.1002 -17.1002 -4.4430 -4.4430 -3.8196 -3.8196 -2.2861 -2.2861 -2.1494 -2.1494 1.8155 1.8155 1.9341 1.9341 2.1499 2.1499 5.9085 5.9085 6.8099 6.8099 6.9355 6.9355 7.3309 7.3309 7.3710 7.3710 7.3853 7.3853 13.5087 13.5087 13.5263 13.5263 14.0483 14.0483 15.3088 15.3088 k = 0.3047 0.3047 0.3047 ( 2497 PWs) bands (ev): -17.0979 -17.0979 -4.4209 -4.4209 -3.8261 -3.8261 -2.2925 -2.2925 -2.1756 -2.1756 1.7750 1.7750 1.8850 1.8850 2.1393 2.1393 5.9210 5.9210 6.7888 6.7888 6.9257 6.9257 7.3534 7.3534 7.4439 7.4439 7.4564 7.4564 13.6167 13.6167 13.6357 13.6357 14.1471 14.1471 15.2821 15.2821 k = 0.3125 0.3125 0.3125 ( 2485 PWs) bands (ev): -17.0956 -17.0956 -4.3983 -4.3983 -3.8325 -3.8325 -2.2983 -2.2983 -2.2008 -2.2008 1.7344 1.7344 1.8365 1.8365 2.1235 2.1235 5.9339 5.9339 6.7685 6.7685 6.9147 6.9147 7.3835 7.3835 7.5185 7.5185 7.5288 7.5288 13.7280 13.7280 13.7485 13.7485 14.2482 14.2482 15.2481 15.2481 k = 0.3203 0.3203 0.3203 ( 2485 PWs) bands (ev): -17.0934 -17.0934 -4.3755 -4.3755 -3.8387 -3.8387 -2.3037 -2.3037 -2.2248 -2.2248 1.6942 1.6942 1.7888 1.7888 2.1023 2.1023 5.9484 5.9484 6.7496 6.7496 6.9039 6.9039 7.4215 7.4215 7.5922 7.5922 7.6008 7.6008 13.8424 13.8424 13.8645 13.8645 14.3517 14.3517 15.2076 15.2076 k = 0.3281 0.3281 0.3281 ( 2485 PWs) bands (ev): -17.0912 -17.0912 -4.3527 -4.3527 -3.8445 -3.8445 -2.3087 -2.3087 -2.2472 -2.2472 1.6545 1.6545 1.7420 1.7420 2.0754 2.0754 5.9657 5.9657 6.7326 6.7326 6.8939 6.8939 7.4661 7.4661 7.6643 7.6643 7.6716 7.6716 13.9599 13.9599 13.9836 13.9836 14.4575 14.4575 15.1611 15.1611 k = 0.3359 0.3359 0.3359 ( 2485 PWs) bands (ev): -17.0891 -17.0891 -4.3302 -4.3302 -3.8500 -3.8500 -2.3132 -2.3132 -2.2680 -2.2680 1.6156 1.6156 1.6962 1.6962 2.0428 2.0428 5.9864 5.9864 6.7174 6.7174 6.8850 6.8850 7.5162 7.5162 7.7344 7.7344 7.7406 7.7406 14.0804 14.0804 14.1056 14.1056 14.5656 14.5656 15.1093 15.1093 k = 0.3438 0.3437 0.3437 ( 2485 PWs) bands (ev): -17.0871 -17.0871 -4.3080 -4.3080 -3.8548 -3.8548 -2.3173 -2.3173 -2.2870 -2.2870 1.5776 1.5776 1.6515 1.6515 2.0048 2.0048 6.0111 6.0111 6.7043 6.7043 6.8772 6.8772 7.5707 7.5707 7.8021 7.8021 7.8075 7.8075 14.2035 14.2035 14.2304 14.2304 14.6760 14.6760 15.0531 15.0531 k = 0.3516 0.3516 0.3516 ( 2491 PWs) bands (ev): -17.0852 -17.0852 -4.2866 -4.2866 -3.8590 -3.8590 -2.3210 -2.3210 -2.3041 -2.3041 1.5406 1.5406 1.6081 1.6081 1.9618 1.9618 6.0397 6.0397 6.6933 6.6933 6.8707 6.8707 7.6286 7.6286 7.8673 7.8673 7.8720 7.8720 14.3291 14.3291 14.3578 14.3578 14.7887 14.7887 14.9932 14.9932 k = 0.3594 0.3594 0.3594 ( 2479 PWs) bands (ev): -17.0833 -17.0833 -4.2662 -4.2662 -3.8624 -3.8624 -2.3243 -2.3243 -2.3191 -2.3191 1.5048 1.5048 1.5660 1.5660 1.9143 1.9143 6.0722 6.0722 6.6845 6.6845 6.8653 6.8653 7.6891 7.6891 7.9298 7.9298 7.9338 7.9338 14.4568 14.4568 14.4875 14.4875 14.9035 14.9035 14.9305 14.9305 k = 0.3672 0.3672 0.3672 ( 2479 PWs) bands (ev): -17.0815 -17.0815 -4.2471 -4.2471 -3.8648 -3.8648 -2.3320 -2.3320 -2.3272 -2.3272 1.4702 1.4702 1.5255 1.5255 1.8632 1.8632 6.1079 6.1079 6.6778 6.6778 6.8610 6.8610 7.7514 7.7514 7.9894 7.9894 7.9928 7.9928 14.5860 14.5860 14.6191 14.6191 14.8662 14.8662 15.0206 15.0206 k = 0.3750 0.3750 0.3750 ( 2473 PWs) bands (ev): -17.0797 -17.0797 -4.2294 -4.2294 -3.8662 -3.8662 -2.3429 -2.3429 -2.3297 -2.3297 1.4371 1.4371 1.4865 1.4865 1.8090 1.8090 6.1461 6.1461 6.6734 6.6734 6.8578 6.8578 7.8147 7.8147 8.0460 8.0460 8.0489 8.0489 14.7124 14.7124 14.7524 14.7524 14.8051 14.8051 15.1399 15.1399 k = 0.3828 0.3828 0.3828 ( 2479 PWs) bands (ev): -17.0781 -17.0781 -4.2135 -4.2135 -3.8663 -3.8663 -2.3516 -2.3516 -2.3320 -2.3320 1.4054 1.4054 1.4492 1.4492 1.7525 1.7525 6.1861 6.1861 6.6714 6.6714 6.8554 6.8554 7.8785 7.8785 8.0995 8.0995 8.1018 8.1018 14.7253 14.7253 14.8584 14.8584 14.8869 14.8869 15.2612 15.2612 k = 0.3906 0.3906 0.3906 ( 2473 PWs) bands (ev): -17.0766 -17.0766 -4.1995 -4.1995 -3.8653 -3.8653 -2.3582 -2.3582 -2.3339 -2.3339 1.3754 1.3754 1.4138 1.4138 1.6947 1.6947 6.2267 6.2267 6.6720 6.6720 6.8539 6.8539 7.9421 7.9421 8.1498 8.1498 8.1516 8.1516 14.6620 14.6620 14.9893 14.9893 15.0221 15.0221 15.3847 15.3847 k = 0.3984 0.3984 0.3984 ( 2473 PWs) bands (ev): -17.0751 -17.0751 -4.1875 -4.1875 -3.8630 -3.8630 -2.3629 -2.3629 -2.3355 -2.3355 1.3470 1.3470 1.3804 1.3804 1.6364 1.6364 6.2668 6.2668 6.6756 6.6756 6.8530 6.8530 8.0049 8.0049 8.1968 8.1968 8.1982 8.1982 14.5975 14.5975 15.1229 15.1229 15.1574 15.1574 15.5102 15.5102 k = 0.4062 0.4062 0.4062 ( 2476 PWs) bands (ev): -17.0737 -17.0737 -4.1775 -4.1775 -3.8597 -3.8597 -2.3657 -2.3657 -2.3369 -2.3369 1.3203 1.3203 1.3489 1.3489 1.5783 1.5783 6.3051 6.3051 6.6823 6.6823 6.8528 6.8528 8.0662 8.0662 8.2406 8.2406 8.2415 8.2415 14.5344 14.5344 15.2567 15.2567 15.2921 15.2921 15.6376 15.6376 k = 0.4141 0.4141 0.4141 ( 2482 PWs) bands (ev): -17.0725 -17.0725 -4.1694 -4.1694 -3.8554 -3.8554 -2.3669 -2.3669 -2.3380 -2.3380 1.2955 1.2955 1.3196 1.3196 1.5213 1.5213 6.3406 6.3406 6.6925 6.6925 6.8530 6.8530 8.1257 8.1257 8.2809 8.2809 8.2814 8.2814 14.4739 14.4739 15.3897 15.3897 15.4253 15.4253 15.7670 15.7670 k = 0.4219 0.4219 0.4219 ( 2479 PWs) bands (ev): -17.0713 -17.0713 -4.1631 -4.1631 -3.8503 -3.8503 -2.3666 -2.3666 -2.3389 -2.3389 1.2726 1.2726 1.2925 1.2925 1.4662 1.4662 6.3720 6.3720 6.7063 6.7063 6.8536 6.8536 8.1825 8.1825 8.3178 8.3178 8.3179 8.3179 14.4165 14.4165 15.5212 15.5212 15.5562 15.5562 15.8982 15.8982 k = 0.4297 0.4297 0.4297 ( 2479 PWs) bands (ev): -17.0703 -17.0703 -4.1583 -4.1583 -3.8447 -3.8447 -2.3650 -2.3650 -2.3397 -2.3397 1.2517 1.2517 1.2677 1.2677 1.4137 1.4137 6.3989 6.3989 6.7234 6.7234 6.8544 6.8544 8.2363 8.2363 8.3510 8.3510 8.3513 8.3513 14.3629 14.3629 15.6503 15.6503 15.6836 15.6836 16.0311 16.0311 k = 0.4375 0.4375 0.4375 ( 2476 PWs) bands (ev): -17.0693 -17.0693 -4.1548 -4.1548 -3.8389 -3.8389 -2.3626 -2.3626 -2.3403 -2.3403 1.2328 1.2328 1.2453 1.2453 1.3646 1.3646 6.4210 6.4210 6.7431 6.7431 6.8555 6.8555 8.2863 8.2863 8.3807 8.3807 8.3813 8.3813 14.3136 14.3136 15.7760 15.7760 15.8061 15.8061 16.1656 16.1656 k = 0.4453 0.4453 0.4453 ( 2476 PWs) bands (ev): -17.0685 -17.0685 -4.1524 -4.1524 -3.8332 -3.8332 -2.3594 -2.3594 -2.3407 -2.3407 1.2160 1.2160 1.2254 1.2254 1.3195 1.3195 6.4386 6.4386 6.7644 6.7644 6.8566 6.8566 8.3321 8.3321 8.4069 8.4069 8.4078 8.4078 14.2690 14.2690 15.8972 15.8972 15.9222 15.9222 16.3015 16.3015 k = 0.4531 0.4531 0.4531 ( 2476 PWs) bands (ev): -17.0677 -17.0677 -4.1508 -4.1508 -3.8277 -3.8277 -2.3559 -2.3559 -2.3411 -2.3411 1.2013 1.2013 1.2080 1.2080 1.2791 1.2791 6.4523 6.4523 6.7861 6.7861 6.8577 6.8577 8.3731 8.3731 8.4296 8.4296 8.4308 8.4308 14.2297 14.2297 16.0124 16.0124 16.0298 16.0298 16.4198 16.4198 k = 0.4609 0.4609 0.4609 ( 2476 PWs) bands (ev): -17.0671 -17.0671 -4.1498 -4.1498 -3.8228 -3.8228 -2.3523 -2.3523 -2.3413 -2.3413 1.1888 1.1888 1.1932 1.1932 1.2438 1.2438 6.4626 6.4626 6.8068 6.8068 6.8588 6.8588 8.4087 8.4087 8.4488 8.4488 8.4503 8.4503 14.1958 14.1958 16.1195 16.1195 16.1266 16.1266 16.4896 16.4896 k = 0.4688 0.4687 0.4687 ( 2476 PWs) bands (ev): -17.0666 -17.0666 -4.1492 -4.1492 -3.8185 -3.8185 -2.3489 -2.3489 -2.3415 -2.3415 1.1786 1.1786 1.1810 1.1810 1.2143 1.2143 6.4703 6.4703 6.8253 6.8253 6.8598 6.8598 8.4386 8.4386 8.4646 8.4646 8.4662 8.4662 14.1678 14.1678 16.2097 16.2097 16.2147 16.2147 16.5051 16.5051 k = 0.4766 0.4766 0.4766 ( 2476 PWs) bands (ev): -17.0662 -17.0662 -4.1489 -4.1489 -3.8151 -3.8151 -2.3460 -2.3460 -2.3417 -2.3417 1.1705 1.1705 1.1715 1.1715 1.1908 1.1908 6.4758 6.4758 6.8407 6.8407 6.8606 6.8606 8.4623 8.4623 8.4768 8.4768 8.4787 8.4787 14.1458 14.1458 16.2764 16.2764 16.2915 16.2915 16.4908 16.4908 k = 0.4844 0.4844 0.4844 ( 2482 PWs) bands (ev): -17.0659 -17.0659 -4.1488 -4.1488 -3.8126 -3.8126 -2.3437 -2.3437 -2.3417 -2.3417 1.1646 1.1646 1.1647 1.1647 1.1739 1.1739 6.4795 6.4795 6.8522 6.8522 6.8612 6.8612 8.4793 8.4793 8.4855 8.4855 8.4876 8.4876 14.1299 14.1299 16.3247 16.3247 16.3402 16.3402 16.4915 16.4915 k = 0.4922 0.4922 0.4922 ( 2497 PWs) bands (ev): -17.0657 -17.0657 -4.1488 -4.1488 -3.8110 -3.8110 -2.3423 -2.3423 -2.3418 -2.3418 1.1605 1.1605 1.1610 1.1610 1.1639 1.1639 6.4816 6.4816 6.8593 6.8593 6.8616 6.8616 8.4894 8.4894 8.4908 8.4908 8.4932 8.4932 14.1203 14.1203 16.3537 16.3537 16.3595 16.3595 16.5049 16.5049 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -17.0657 -17.0657 -4.1488 -4.1488 -3.8105 -3.8105 -2.3418 -2.3418 -2.3418 -2.3418 1.1591 1.1591 1.1591 1.1591 1.1611 1.1611 6.4823 6.4823 6.8617 6.8617 6.8617 6.8617 8.4925 8.4925 8.4925 8.4925 8.4954 8.4954 14.1171 14.1171 16.3634 16.3634 16.3634 16.3634 16.5125 16.5125 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -17.0657 -17.0657 -4.1488 -4.1488 -3.8105 -3.8105 -2.3418 -2.3418 -2.3418 -2.3418 1.1591 1.1591 1.1591 1.1591 1.1611 1.1611 6.4823 6.4823 6.8617 6.8617 6.8617 6.8617 8.4925 8.4925 8.4925 8.4925 8.4954 8.4954 14.1171 14.1171 16.3634 16.3634 16.3634 16.3634 16.5125 16.5125 k = 0.4906 0.5000 0.4906 ( 2494 PWs) bands (ev): -17.0657 -17.0657 -4.1488 -4.1488 -3.8110 -3.8110 -2.3424 -2.3424 -2.3416 -2.3416 1.1604 1.1604 1.1611 1.1611 1.1636 1.1636 6.4816 6.4816 6.8594 6.8594 6.8615 6.8615 8.4888 8.4888 8.4908 8.4908 8.4941 8.4941 14.1202 14.1202 16.3537 16.3537 16.3600 16.3600 16.5049 16.5049 k = 0.4811 0.5000 0.4811 ( 2486 PWs) bands (ev): -17.0659 -17.0659 -4.1488 -4.1488 -3.8125 -3.8125 -2.3442 -2.3442 -2.3412 -2.3412 1.1637 1.1637 1.1661 1.1661 1.1728 1.1728 6.4795 6.4795 6.8527 6.8527 6.8609 6.8609 8.4764 8.4764 8.4833 8.4833 8.4936 8.4936 14.1295 14.1295 16.3242 16.3242 16.3437 16.3437 16.4902 16.4902 k = 0.4717 0.5000 0.4717 ( 2482 PWs) bands (ev): -17.0662 -17.0662 -4.1489 -4.1489 -3.8150 -3.8150 -2.3472 -2.3472 -2.3404 -2.3404 1.1689 1.1689 1.1741 1.1741 1.1883 1.1883 6.4760 6.4760 6.8418 6.8418 6.8600 6.8600 8.4556 8.4556 8.4704 8.4704 8.4935 8.4935 14.1447 14.1447 16.2738 16.2738 16.3023 16.3023 16.4856 16.4856 k = 0.4623 0.5000 0.4623 ( 2482 PWs) bands (ev): -17.0666 -17.0666 -4.1491 -4.1491 -3.8184 -3.8184 -2.3511 -2.3511 -2.3392 -2.3392 1.1761 1.1761 1.1853 1.1853 1.2100 1.2100 6.4708 6.4708 6.8273 6.8273 6.8586 6.8586 8.4269 8.4269 8.4526 8.4526 8.4932 8.4932 14.1657 14.1657 16.2016 16.2016 16.2382 16.2382 16.4845 16.4845 k = 0.4528 0.5000 0.4528 ( 2482 PWs) bands (ev): -17.0671 -17.0671 -4.1496 -4.1496 -3.8226 -3.8226 -2.3559 -2.3559 -2.3377 -2.3377 1.1853 1.1853 1.1993 1.1993 1.2375 1.2375 6.4635 6.4635 6.8096 6.8096 6.8568 6.8568 8.3908 8.3908 8.4297 8.4297 8.4926 8.4926 14.1922 14.1922 16.1087 16.1087 16.1634 16.1634 16.3557 16.3557 k = 0.4434 0.5000 0.4434 ( 2478 PWs) bands (ev): -17.0677 -17.0677 -4.1503 -4.1503 -3.8275 -3.8275 -2.3614 -2.3614 -2.3358 -2.3358 1.1965 1.1965 1.2161 1.2161 1.2707 1.2707 6.4539 6.4539 6.7896 6.7896 6.8546 6.8546 8.3478 8.3478 8.4019 8.4019 8.4917 8.4917 14.2236 14.2236 16.0012 16.0012 16.0810 16.0810 16.1988 16.1988 k = 0.4340 0.5000 0.4340 ( 2478 PWs) bands (ev): -17.0684 -17.0684 -4.1516 -4.1516 -3.8330 -3.8330 -2.3673 -2.3673 -2.3334 -2.3334 1.2097 1.2097 1.2355 1.2355 1.3093 1.3093 6.4414 6.4414 6.7683 6.7683 6.8520 6.8520 8.2987 8.2987 8.3692 8.3692 8.4902 8.4902 14.2597 14.2597 15.8848 15.8848 15.9729 15.9729 16.0546 16.0546 k = 0.4245 0.5000 0.4245 ( 2478 PWs) bands (ev): -17.0692 -17.0692 -4.1535 -4.1535 -3.8389 -3.8389 -2.3735 -2.3735 -2.3305 -2.3305 1.2250 1.2250 1.2572 1.2572 1.3528 1.3528 6.4256 6.4256 6.7465 6.7465 6.8489 6.8489 8.2443 8.2443 8.3318 8.3318 8.4881 8.4881 14.2998 14.2998 15.7612 15.7612 15.8123 15.8123 15.9586 15.9586 k = 0.4151 0.5000 0.4151 ( 2482 PWs) bands (ev): -17.0701 -17.0701 -4.1563 -4.1563 -3.8449 -3.8449 -2.3796 -2.3796 -2.3272 -2.3272 1.2423 1.2423 1.2808 1.2808 1.4011 1.4011 6.4061 6.4061 6.7251 6.7251 6.8454 6.8454 8.1853 8.1853 8.2897 8.2897 8.4852 8.4852 14.3437 14.3437 15.6107 15.6107 15.6548 15.6548 15.8813 15.8813 k = 0.4057 0.5000 0.4057 ( 2484 PWs) bands (ev): -17.0711 -17.0711 -4.1602 -4.1602 -3.8508 -3.8508 -2.3855 -2.3855 -2.3232 -2.3232 1.2616 1.2616 1.3062 1.3062 1.4538 1.4538 6.3827 6.3827 6.7048 6.7048 6.8414 6.8414 8.1229 8.1229 8.2431 8.2431 8.4814 8.4814 14.3907 14.3907 15.4233 15.4233 15.5270 15.5270 15.8101 15.8101 k = 0.3962 0.5000 0.3962 ( 2476 PWs) bands (ev): -17.0722 -17.0722 -4.1654 -4.1654 -3.8563 -3.8563 -2.3909 -2.3909 -2.3186 -2.3186 1.2829 1.2829 1.3328 1.3328 1.5104 1.5104 6.3557 6.3557 6.6857 6.6857 6.8369 6.8369 8.0580 8.0580 8.1922 8.1922 8.4766 8.4766 14.4404 14.4404 15.2282 15.2282 15.4041 15.4041 15.7434 15.7434 k = 0.3868 0.5000 0.3868 ( 2480 PWs) bands (ev): -17.0734 -17.0734 -4.1723 -4.1723 -3.8612 -3.8612 -2.3955 -2.3955 -2.3134 -2.3134 1.3062 1.3062 1.3604 1.3604 1.5706 1.5706 6.3254 6.3254 6.6676 6.6676 6.8320 6.8320 7.9919 7.9919 8.1369 8.1369 8.4707 8.4707 14.4923 14.4923 15.0304 15.0304 15.2835 15.2835 15.6807 15.6807 k = 0.3774 0.5000 0.3774 ( 2480 PWs) bands (ev): -17.0747 -17.0747 -4.1811 -4.1811 -3.8651 -3.8651 -2.3993 -2.3993 -2.3075 -2.3075 1.3315 1.3315 1.3885 1.3885 1.6341 1.6341 6.2927 6.2927 6.6500 6.6500 6.8269 6.8269 7.9257 7.9257 8.0776 8.0776 8.4638 8.4638 14.5459 14.5459 14.8316 14.8316 15.1651 15.1651 15.6221 15.6221 k = 0.3679 0.5000 0.3679 ( 2476 PWs) bands (ev): -17.0760 -17.0760 -4.1918 -4.1918 -3.8677 -3.8677 -2.4020 -2.4020 -2.3008 -2.3008 1.3587 1.3587 1.4165 1.4165 1.7004 1.7004 6.2585 6.2585 6.6316 6.6316 6.8218 6.8218 7.8608 7.8608 8.0143 8.0143 8.4557 8.4557 14.5995 14.5995 14.6336 14.6336 15.0491 15.0491 15.5673 15.5673 k = 0.3585 0.5000 0.3585 ( 2480 PWs) bands (ev): -17.0775 -17.0775 -4.2048 -4.2048 -3.8690 -3.8690 -2.4034 -2.4034 -2.2934 -2.2934 1.3879 1.3879 1.4441 1.4441 1.7690 1.7690 6.2239 6.2239 6.6111 6.6111 6.8170 6.8170 7.7987 7.7987 7.9473 7.9473 8.4465 8.4465 14.4329 14.4329 14.6568 14.6568 14.9359 14.9359 15.5163 15.5163 k = 0.3491 0.5000 0.3491 ( 2472 PWs) bands (ev): -17.0790 -17.0790 -4.2199 -4.2199 -3.8688 -3.8688 -2.4034 -2.4034 -2.2852 -2.2852 1.4192 1.4192 1.4708 1.4708 1.8397 1.8397 6.1900 6.1900 6.5871 6.5871 6.8131 6.8131 7.7409 7.7409 7.8767 7.8767 8.4362 8.4362 14.2347 14.2347 14.7122 14.7122 14.8259 14.8259 15.4690 15.4690 k = 0.3396 0.5000 0.3396 ( 2472 PWs) bands (ev): -17.0806 -17.0806 -4.2372 -4.2372 -3.8670 -3.8670 -2.4020 -2.4020 -2.2762 -2.2762 1.4523 1.4523 1.4960 1.4960 1.9120 1.9120 6.1578 6.1578 6.5578 6.5578 6.8106 6.8106 7.6888 7.6888 7.8027 7.8027 8.4247 8.4247 14.0374 14.0374 14.7153 14.7153 14.7707 14.7707 15.4250 15.4250 k = 0.3302 0.5000 0.3302 ( 2484 PWs) bands (ev): -17.0822 -17.0822 -4.2565 -4.2565 -3.8637 -3.8637 -2.3990 -2.3990 -2.2665 -2.2665 1.4873 1.4873 1.5192 1.5192 1.9855 1.9855 6.1283 6.1283 6.5221 6.5221 6.8099 6.8099 7.6438 7.6438 7.7255 7.7255 8.4122 8.4122 13.8415 13.8415 14.6123 14.6123 14.8235 14.8235 15.3842 15.3842 k = 0.3208 0.5000 0.3208 ( 2484 PWs) bands (ev): -17.0839 -17.0839 -4.2776 -4.2776 -3.8589 -3.8589 -2.3943 -2.3943 -2.2558 -2.2558 1.5243 1.5243 1.5398 1.5398 2.0599 2.0599 6.1023 6.1023 6.4791 6.4791 6.8114 6.8114 7.6068 7.6068 7.6453 7.6453 8.3988 8.3988 13.6472 13.6472 14.5112 14.5112 14.8752 14.8752 15.3463 15.3463 k = 0.3113 0.5000 0.3113 ( 2490 PWs) bands (ev): -17.0856 -17.0856 -4.3003 -4.3003 -3.8528 -3.8528 -2.3880 -2.3880 -2.2444 -2.2444 1.5574 1.5574 1.5632 1.5632 2.1347 2.1347 6.0807 6.0807 6.4284 6.4284 6.8152 6.8152 7.5622 7.5622 7.5787 7.5787 8.3843 8.3843 13.4547 13.4547 14.4131 14.4131 14.9232 14.9232 15.3110 15.3110 k = 0.3019 0.5000 0.3019 ( 2494 PWs) bands (ev): -17.0874 -17.0874 -4.3244 -4.3244 -3.8454 -3.8454 -2.3800 -2.3800 -2.2322 -2.2322 1.5716 1.5716 1.6039 1.6039 2.2095 2.2095 6.0643 6.0643 6.3703 6.3703 6.8213 6.8213 7.4765 7.4765 7.5596 7.5596 8.3691 8.3691 13.2642 13.2642 14.3182 14.3182 14.9655 14.9655 15.2778 15.2778 k = 0.2925 0.5000 0.2925 ( 2496 PWs) bands (ev): -17.0893 -17.0893 -4.3497 -4.3497 -3.8369 -3.8369 -2.3703 -2.3703 -2.2192 -2.2192 1.5819 1.5819 1.6465 1.6465 2.2840 2.2840 6.0536 6.0536 6.3055 6.3055 6.8296 6.8296 7.3884 7.3884 7.5495 7.5495 8.3530 8.3530 13.0759 13.0759 14.2265 14.2265 14.9993 14.9993 15.2463 15.2463 k = 0.2830 0.5000 0.2830 ( 2496 PWs) bands (ev): -17.0911 -17.0911 -4.3759 -4.3759 -3.8274 -3.8274 -2.3589 -2.3589 -2.2055 -2.2055 1.5878 1.5878 1.6909 1.6909 2.3578 2.3578 6.0492 6.0492 6.2349 6.2349 6.8401 6.8401 7.2980 7.2980 7.5482 7.5482 8.3362 8.3362 12.8899 12.8899 14.1380 14.1380 15.0216 15.0216 15.2161 15.2161 k = 0.2736 0.5000 0.2736 ( 2496 PWs) bands (ev): -17.0930 -17.0930 -4.4029 -4.4029 -3.8170 -3.8170 -2.3459 -2.3459 -2.1910 -2.1910 1.5892 1.5892 1.7371 1.7371 2.4305 2.4305 6.0513 6.0513 6.1597 6.1597 6.8526 6.8526 7.2055 7.2055 7.5552 7.5552 8.3189 8.3189 12.7065 12.7065 14.0528 14.0528 15.0291 15.0291 15.1867 15.1867 k = 0.2642 0.5000 0.2642 ( 2496 PWs) bands (ev): -17.0949 -17.0949 -4.4304 -4.4304 -3.8057 -3.8057 -2.3314 -2.3314 -2.1759 -2.1759 1.5858 1.5858 1.7851 1.7851 2.5018 2.5018 6.0574 6.0574 6.0840 6.0840 6.8669 6.8669 7.1113 7.1113 7.5700 7.5700 8.3010 8.3010 12.5257 12.5257 13.9708 13.9708 15.0194 15.0194 15.1577 15.1577 k = 0.2547 0.5000 0.2547 ( 2496 PWs) bands (ev): -17.0968 -17.0968 -4.4582 -4.4582 -3.7938 -3.7938 -2.3153 -2.3153 -2.1600 -2.1600 1.5775 1.5775 1.8349 1.8349 2.5713 2.5713 5.9963 5.9963 6.0802 6.0802 6.8831 6.8831 7.0153 7.0153 7.5922 7.5922 8.2828 8.2828 12.3476 12.3476 13.8921 13.8921 14.9921 14.9921 15.1287 15.1287 k = 0.2453 0.5000 0.2453 ( 2496 PWs) bands (ev): -17.0988 -17.0988 -4.4862 -4.4862 -3.7813 -3.7813 -2.2977 -2.2977 -2.1436 -2.1436 1.5642 1.5642 1.8864 1.8864 2.6388 2.6388 5.9133 5.9133 6.1040 6.1040 6.9011 6.9011 6.9180 6.9180 7.6214 7.6214 8.2642 8.2642 12.1724 12.1724 13.8165 13.8165 14.9488 14.9488 15.0998 15.0998 k = 0.2358 0.5000 0.2358 ( 2496 PWs) bands (ev): -17.1007 -17.1007 -4.5142 -4.5142 -3.7683 -3.7683 -2.2788 -2.2788 -2.1266 -2.1266 1.5461 1.5461 1.9395 1.9395 2.7038 2.7038 5.8289 5.8289 6.1356 6.1356 6.8193 6.8193 6.9207 6.9207 7.6572 7.6572 8.2454 8.2454 12.0002 12.0002 13.7442 13.7442 14.8923 14.8923 15.0710 15.0710 k = 0.2264 0.5000 0.2264 ( 2492 PWs) bands (ev): -17.1026 -17.1026 -4.5420 -4.5420 -3.7548 -3.7548 -2.2585 -2.2585 -2.1092 -2.1092 1.5233 1.5233 1.9942 1.9942 2.7662 2.7662 5.7442 5.7442 6.1746 6.1746 6.7197 6.7197 6.9421 6.9421 7.6992 7.6992 8.2264 8.2264 11.8311 11.8311 13.6750 13.6750 14.8255 14.8255 15.0421 15.0421 k = 0.2170 0.5000 0.2170 ( 2490 PWs) bands (ev): -17.1045 -17.1045 -4.5695 -4.5695 -3.7409 -3.7409 -2.2371 -2.2371 -2.0913 -2.0913 1.4960 1.4960 2.0505 2.0505 2.8257 2.8257 5.6600 5.6600 6.2206 6.2206 6.6191 6.6191 6.9651 6.9651 7.7471 7.7471 8.2075 8.2075 11.6652 11.6652 13.6089 13.6089 14.7509 14.7509 15.0132 15.0132 k = 0.2075 0.5000 0.2075 ( 2498 PWs) bands (ev): -17.1064 -17.1064 -4.5966 -4.5966 -3.7268 -3.7268 -2.2147 -2.2147 -2.0730 -2.0730 1.4647 1.4647 2.1084 2.1084 2.8821 2.8821 5.5769 5.5769 6.2731 6.2731 6.5179 6.5179 6.9898 6.9898 7.8007 7.8007 8.1885 8.1885 11.5027 11.5027 13.5459 13.5459 14.6704 14.6704 14.9843 14.9843 k = 0.1981 0.5000 0.1981 ( 2494 PWs) bands (ev): -17.1083 -17.1083 -4.6232 -4.6232 -3.7125 -3.7125 -2.1912 -2.1912 -2.0545 -2.0545 1.4295 1.4295 2.1677 2.1677 2.9351 2.9351 5.4954 5.4954 6.3318 6.3318 6.4163 6.4163 7.0162 7.0162 7.8597 7.8597 8.1697 8.1697 11.3436 11.3436 13.4860 13.4860 14.5854 14.5854 14.9554 14.9554 k = 0.1887 0.5000 0.1887 ( 2498 PWs) bands (ev): -17.1101 -17.1101 -4.6491 -4.6491 -3.6980 -3.6980 -2.1670 -2.1670 -2.0358 -2.0358 1.3911 1.3911 2.2283 2.2283 2.9845 2.9845 5.4160 5.4160 6.3144 6.3144 6.3961 6.3961 7.0443 7.0443 7.9237 7.9237 8.1511 8.1511 11.1880 11.1880 13.4292 13.4292 14.4965 14.4965 14.9268 14.9268 k = 0.1792 0.5000 0.1792 ( 2494 PWs) bands (ev): -17.1119 -17.1119 -4.6743 -4.6743 -3.6836 -3.6836 -2.1420 -2.1420 -2.0170 -2.0170 1.3499 1.3499 2.2903 2.2903 3.0303 3.0303 5.3391 5.3391 6.2124 6.2124 6.4654 6.4654 7.0740 7.0740 7.9924 7.9924 8.1328 8.1328 11.0362 11.0362 13.3753 13.3753 14.4044 14.4044 14.8986 14.8986 k = 0.1698 0.5000 0.1698 ( 2490 PWs) bands (ev): -17.1136 -17.1136 -4.6986 -4.6986 -3.6691 -3.6691 -2.1165 -2.1165 -1.9981 -1.9981 1.3063 1.3063 2.3534 2.3534 3.0724 3.0724 5.2651 5.2651 6.1107 6.1107 6.5390 6.5390 7.1054 7.1054 8.0655 8.0655 8.1149 8.1149 10.8882 10.8882 13.3244 13.3244 14.3097 14.3097 14.8710 14.8710 k = 0.1604 0.5000 0.1604 ( 2498 PWs) bands (ev): -17.1153 -17.1153 -4.7220 -4.7220 -3.6548 -3.6548 -2.0905 -2.0905 -1.9794 -1.9794 1.2609 1.2609 2.4176 2.4176 3.1106 3.1106 5.1944 5.1944 6.0093 6.0093 6.6162 6.6162 7.1384 7.1384 8.0974 8.0974 8.1425 8.1425 10.7441 10.7441 13.2764 13.2764 14.2125 14.2125 14.8440 14.8440 k = 0.1509 0.5000 0.1509 ( 2502 PWs) bands (ev): -17.1169 -17.1169 -4.7444 -4.7444 -3.6407 -3.6407 -2.0644 -2.0644 -1.9608 -1.9608 1.2143 1.2143 2.4827 2.4827 3.1450 3.1450 5.1272 5.1272 5.9086 5.9086 6.6962 6.6962 7.1730 7.1730 8.0803 8.0803 8.2230 8.2230 10.6042 10.6042 13.2314 13.2314 14.1132 14.1132 14.8179 14.8179 k = 0.1415 0.5000 0.1415 ( 2496 PWs) bands (ev): -17.1184 -17.1184 -4.7658 -4.7658 -3.6269 -3.6269 -2.0381 -2.0381 -1.9426 -1.9426 1.1669 1.1669 2.5486 2.5486 3.1756 3.1756 5.0639 5.0639 5.8087 5.8087 6.7784 6.7784 7.2092 7.2092 8.0638 8.0638 8.3065 8.3065 10.4686 10.4686 13.1892 13.1892 14.0123 14.0123 14.7928 14.7928 k = 0.1321 0.5000 0.1321 ( 2492 PWs) bands (ev): -17.1199 -17.1199 -4.7861 -4.7861 -3.6135 -3.6135 -2.0120 -2.0120 -1.9247 -1.9247 1.1193 1.1193 2.6151 2.6151 3.2025 3.2025 5.0046 5.0046 5.7101 5.7101 6.8617 6.8617 7.2468 7.2468 8.0478 8.0478 8.3924 8.3924 10.3376 10.3376 13.1499 13.1499 13.9101 13.9101 14.7688 14.7688 k = 0.1226 0.5000 0.1226 ( 2496 PWs) bands (ev): -17.1213 -17.1213 -4.8051 -4.8051 -3.6006 -3.6006 -1.9862 -1.9862 -1.9074 -1.9074 1.0720 1.0720 2.6820 2.6820 3.2257 3.2257 4.9495 4.9495 5.6130 5.6130 6.9454 6.9454 7.2858 7.2858 8.0324 8.0324 8.4800 8.4800 10.2114 10.2114 13.1134 13.1134 13.8072 13.8072 14.7460 14.7460 k = 0.1132 0.5000 0.1132 ( 2496 PWs) bands (ev): -17.1227 -17.1227 -4.8230 -4.8230 -3.5882 -3.5882 -1.9609 -1.9609 -1.8907 -1.8907 1.0256 1.0256 2.7489 2.7489 3.2454 3.2454 4.8988 4.8988 5.5178 5.5178 7.0285 7.0285 7.3260 7.3260 8.0176 8.0176 8.5685 8.5685 10.0902 10.0902 13.0797 13.0797 13.7043 13.7043 14.7244 14.7244 k = 0.1038 0.5000 0.1038 ( 2492 PWs) bands (ev): -17.1239 -17.1239 -4.8396 -4.8396 -3.5764 -3.5764 -1.9363 -1.9363 -1.8747 -1.8747 0.9805 0.9805 2.8155 2.8155 3.2618 3.2618 4.8526 4.8526 5.4248 5.4248 7.1102 7.1102 7.3671 7.3671 8.0033 8.0033 8.6571 8.6571 9.9745 9.9745 13.0488 13.0488 13.6021 13.6021 14.7042 14.7042 k = 0.0943 0.5000 0.0943 ( 2492 PWs) bands (ev): -17.1250 -17.1250 -4.8548 -4.8548 -3.5654 -3.5654 -1.9128 -1.9128 -1.8597 -1.8597 0.9372 0.9372 2.8814 2.8814 3.2752 3.2752 4.8108 4.8108 5.3346 5.3346 7.1894 7.1894 7.4090 7.4090 7.9897 7.9897 8.7448 8.7448 9.8647 9.8647 13.0206 13.0206 13.5016 13.5016 14.6854 14.6854 k = 0.0849 0.5000 0.0849 ( 2492 PWs) bands (ev): -17.1261 -17.1261 -4.8687 -4.8687 -3.5551 -3.5551 -1.8904 -1.8904 -1.8456 -1.8456 0.8963 0.8963 2.9461 2.9461 3.2859 3.2859 4.7735 4.7735 5.2478 5.2478 7.2652 7.2652 7.4514 7.4514 7.9767 7.9767 8.8306 8.8306 9.7611 9.7611 12.9951 12.9951 13.4040 13.4040 14.6679 14.6679 k = 0.0755 0.5000 0.0755 ( 2492 PWs) bands (ev): -17.1270 -17.1270 -4.8812 -4.8812 -3.5457 -3.5457 -1.8695 -1.8695 -1.8327 -1.8327 0.8582 0.8582 3.0089 3.0089 3.2942 3.2942 4.7407 4.7407 5.1650 5.1650 7.3364 7.3364 7.4937 7.4937 7.9641 7.9641 8.9132 8.9132 9.6646 9.6646 12.9724 12.9724 13.3104 13.3104 14.6518 14.6518 k = 0.0660 0.5000 0.0660 ( 2488 PWs) bands (ev): -17.1279 -17.1279 -4.8924 -4.8924 -3.5372 -3.5372 -1.8503 -1.8503 -1.8209 -1.8209 0.8233 0.8233 3.0691 3.0691 3.3004 3.3004 4.7121 4.7121 5.0871 5.0871 7.4022 7.4022 7.5357 7.5357 7.9520 7.9520 8.9913 8.9913 9.5757 9.5757 12.9523 12.9523 13.2223 13.2223 14.6369 14.6369 k = 0.0566 0.5000 0.0566 ( 2486 PWs) bands (ev): -17.1286 -17.1286 -4.9021 -4.9021 -3.5298 -3.5298 -1.8331 -1.8331 -1.8105 -1.8105 0.7921 0.7921 3.1255 3.1255 3.3048 3.3048 4.6878 4.6878 5.0152 5.0152 7.4614 7.4614 7.5766 7.5766 7.9403 7.9403 9.0635 9.0635 9.4952 9.4952 12.9349 12.9349 13.1413 13.1413 14.6230 14.6230 k = 0.0472 0.5000 0.0472 ( 2494 PWs) bands (ev): -17.1292 -17.1292 -4.9103 -4.9103 -3.5233 -3.5233 -1.8182 -1.8182 -1.8014 -1.8014 0.7650 0.7650 3.1772 3.1772 3.3079 3.3079 4.6676 4.6676 4.9504 4.9504 7.5132 7.5132 7.6155 7.6155 7.9289 7.9289 9.1282 9.1282 9.4243 9.4243 12.9201 12.9201 13.0690 13.0690 14.6097 14.6097 k = 0.0377 0.5000 0.0377 ( 2494 PWs) bands (ev): -17.1298 -17.1298 -4.9171 -4.9171 -3.5180 -3.5180 -1.8057 -1.8057 -1.7937 -1.7937 0.7423 0.7423 3.2226 3.2226 3.3100 3.3100 4.6512 4.6512 4.8942 4.8942 7.5567 7.5567 7.6514 7.6514 7.9180 7.9180 9.1839 9.1839 9.3640 9.3640 12.9077 12.9077 13.0071 13.0071 14.5965 14.5965 k = 0.0283 0.5000 0.0283 ( 2508 PWs) bands (ev): -17.1302 -17.1302 -4.9224 -4.9224 -3.5138 -3.5138 -1.7960 -1.7960 -1.7875 -1.7875 0.7243 0.7243 3.2603 3.2603 3.3112 3.3112 4.6387 4.6387 4.8481 4.8481 7.5913 7.5913 7.6826 7.6826 7.9078 7.9078 9.2292 9.2292 9.3153 9.3153 12.8975 12.8975 12.9576 12.9576 14.5830 14.5830 k = 0.0189 0.5000 0.0189 ( 2500 PWs) bands (ev): -17.1305 -17.1305 -4.9261 -4.9261 -3.5108 -3.5108 -1.7892 -1.7892 -1.7827 -1.7827 0.7113 0.7113 3.2887 3.2887 3.3119 3.3119 4.6298 4.6298 4.8137 4.8137 7.6166 7.6166 7.7075 7.7075 7.8988 7.8988 9.2626 9.2626 9.2796 9.2796 12.8887 12.8887 12.9226 12.9226 14.5698 14.5698 k = 0.0094 0.5000 0.0094 ( 2496 PWs) bands (ev): -17.1306 -17.1306 -4.9284 -4.9284 -3.5090 -3.5090 -1.7854 -1.7854 -1.7795 -1.7795 0.7034 0.7034 3.3063 3.3063 3.3124 3.3124 4.6245 4.6245 4.7924 4.7924 7.6320 7.6320 7.7239 7.7239 7.8924 7.8924 9.2577 9.2577 9.2831 9.2831 12.8805 12.8805 12.9041 12.9041 14.5598 14.5598 k = 0.0000 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.1307 -17.1307 -4.9292 -4.9292 -3.5084 -3.5084 -1.7841 -1.7841 -1.7784 -1.7784 0.7007 0.7007 3.3118 3.3118 3.3130 3.3130 4.6228 4.6228 4.7851 4.7851 7.6372 7.6372 7.7296 7.7296 7.8901 7.8901 9.2503 9.2503 9.2900 9.2900 12.8764 12.8764 12.8992 12.8992 14.5561 14.5561 k = 0.5000 0.5000-0.0000 ( 2496 PWs) bands (ev): -17.0972 -17.0972 -4.1954 -4.1954 -4.0659 -4.0659 -2.7497 -2.7497 -1.9705 -1.9705 1.9823 1.9823 2.2720 2.2720 4.0199 4.0199 4.0579 4.0579 5.2775 5.2775 6.7620 6.7620 6.7671 6.7671 8.1641 8.1641 8.1653 8.1653 13.1496 13.1496 13.2724 13.2724 14.4480 14.4480 14.6535 14.6535 k = 0.5000 0.5000 0.0135 ( 2496 PWs) bands (ev): -17.0971 -17.0971 -4.1953 -4.1953 -4.0655 -4.0655 -2.7491 -2.7491 -1.9714 -1.9714 1.9807 1.9807 2.2699 2.2699 3.9034 3.9034 4.1764 4.1764 5.2801 5.2801 6.7611 6.7611 6.7668 6.7668 8.1656 8.1656 8.1668 8.1668 13.1531 13.1531 13.2756 13.2756 14.4483 14.4483 14.6556 14.6556 k = 0.5000 0.5000 0.0270 ( 2488 PWs) bands (ev): -17.0970 -17.0970 -4.1948 -4.1948 -4.0642 -4.0642 -2.7472 -2.7472 -1.9741 -1.9741 1.9761 1.9761 2.2637 2.2637 3.7719 3.7719 4.3138 4.3138 5.2880 5.2880 6.7584 6.7584 6.7660 6.7660 8.1700 8.1700 8.1712 8.1712 13.1635 13.1635 13.2853 13.2853 14.4491 14.4491 14.6619 14.6619 k = 0.5000 0.5000 0.0405 ( 2488 PWs) bands (ev): -17.0967 -17.0967 -4.1941 -4.1941 -4.0622 -4.0622 -2.7442 -2.7442 -1.9786 -1.9786 1.9684 1.9684 2.2534 2.2534 3.6422 3.6422 4.4534 4.4534 5.3011 5.3011 6.7541 6.7541 6.7648 6.7648 8.1772 8.1772 8.1784 8.1784 13.1809 13.1809 13.3014 13.3014 14.4504 14.4504 14.6723 14.6723 k = 0.5000 0.5000 0.0541 ( 2488 PWs) bands (ev): -17.0963 -17.0963 -4.1931 -4.1931 -4.0593 -4.0593 -2.7399 -2.7399 -1.9848 -1.9848 1.9577 1.9577 2.2391 2.2391 3.5146 3.5146 4.5947 4.5947 5.3193 5.3193 6.7483 6.7483 6.7633 6.7633 8.1871 8.1871 8.1881 8.1881 13.2052 13.2052 13.3240 13.3240 14.4522 14.4522 14.6870 14.6870 k = 0.5000 0.5000 0.0676 ( 2488 PWs) bands (ev): -17.0958 -17.0958 -4.1919 -4.1919 -4.0557 -4.0557 -2.7344 -2.7344 -1.9927 -1.9927 1.9441 1.9441 2.2209 2.2209 3.3892 3.3892 4.7376 4.7376 5.3423 5.3423 6.7411 6.7411 6.7615 6.7615 8.1992 8.1992 8.2003 8.2003 13.2364 13.2364 13.3530 13.3530 14.4545 14.4545 14.7058 14.7058 k = 0.5000 0.5000 0.0811 ( 2488 PWs) bands (ev): -17.0952 -17.0952 -4.1904 -4.1904 -4.0513 -4.0513 -2.7278 -2.7278 -2.0021 -2.0021 1.9277 1.9277 2.1990 2.1990 3.2663 3.2663 4.8820 4.8820 5.3701 5.3701 6.7330 6.7330 6.7595 6.7595 8.2133 8.2133 8.2144 8.2144 13.2745 13.2745 13.3886 13.3886 14.4571 14.4571 14.7289 14.7289 k = 0.5000 0.5000 0.0946 ( 2488 PWs) bands (ev): -17.0945 -17.0945 -4.1887 -4.1887 -4.0461 -4.0461 -2.7200 -2.7200 -2.0129 -2.0129 1.9087 1.9087 2.1736 2.1736 3.1459 3.1459 5.0277 5.0277 5.4025 5.4025 6.7240 6.7240 6.7576 6.7576 8.2291 8.2291 8.2303 8.2303 13.3195 13.3195 13.4306 13.4306 14.4601 14.4601 14.7561 14.7561 k = 0.5000 0.5000 0.1081 ( 2488 PWs) bands (ev): -17.0937 -17.0937 -4.1868 -4.1868 -4.0403 -4.0403 -2.7111 -2.7111 -2.0250 -2.0250 1.8872 1.8872 2.1448 2.1448 3.0281 3.0281 5.1745 5.1745 5.4390 5.4390 6.7145 6.7145 6.7559 6.7559 8.2462 8.2462 8.2476 8.2476 13.3713 13.3713 13.4792 13.4792 14.4633 14.4633 14.7875 14.7875 k = 0.5000 0.5000 0.1216 ( 2504 PWs) bands (ev): -17.0928 -17.0928 -4.1847 -4.1847 -4.0337 -4.0337 -2.7011 -2.7011 -2.0382 -2.0382 1.8634 1.8634 2.1130 2.1130 2.9130 2.9130 5.3224 5.3224 5.4795 5.4795 6.7047 6.7047 6.7544 6.7544 8.2641 8.2641 8.2658 8.2658 13.4299 13.4299 13.5342 13.5342 14.4666 14.4666 14.8230 14.8230 k = 0.5000 0.5000 0.1351 ( 2496 PWs) bands (ev): -17.0919 -17.0919 -4.1825 -4.1825 -4.0265 -4.0265 -2.6902 -2.6902 -2.0524 -2.0524 1.8374 1.8374 2.0783 2.0783 2.8007 2.8007 5.4710 5.4710 5.5236 5.5236 6.6949 6.6949 6.7533 6.7533 8.2826 8.2826 8.2847 8.2847 13.4953 13.4953 13.5957 13.5957 14.4699 14.4699 14.8627 14.8627 k = 0.5000 0.5000 0.1486 ( 2500 PWs) bands (ev): -17.0908 -17.0908 -4.1802 -4.1802 -4.0187 -4.0187 -2.6782 -2.6782 -2.0674 -2.0674 1.8096 1.8096 2.0411 2.0411 2.6912 2.6912 5.5710 5.5710 5.6204 5.6204 6.6854 6.6854 6.7527 6.7527 8.3012 8.3012 8.3039 8.3039 13.5673 13.5673 13.6636 13.6636 14.4731 14.4731 14.9066 14.9066 k = 0.5000 0.5000 0.1622 ( 2500 PWs) bands (ev): -17.0897 -17.0897 -4.1778 -4.1778 -4.0103 -4.0103 -2.6654 -2.6654 -2.0831 -2.0831 1.7801 1.7801 2.0016 2.0016 2.5847 2.5847 5.6213 5.6213 5.7702 5.7702 6.6762 6.6762 6.7527 6.7527 8.3197 8.3197 8.3231 8.3231 13.6458 13.6458 13.7378 13.7378 14.4760 14.4760 14.9545 14.9545 k = 0.5000 0.5000 0.1757 ( 2500 PWs) bands (ev): -17.0886 -17.0886 -4.1754 -4.1754 -4.0014 -4.0014 -2.6517 -2.6517 -2.0993 -2.0993 1.7491 1.7491 1.9601 1.9601 2.4812 2.4812 5.6740 5.6740 5.9204 5.9204 6.6678 6.6678 6.7534 6.7534 8.3379 8.3379 8.3419 8.3419 13.7308 13.7308 13.8184 13.8184 14.4784 14.4784 15.0065 15.0065 k = 0.5000 0.5000 0.1892 ( 2500 PWs) bands (ev): -17.0874 -17.0874 -4.1729 -4.1729 -3.9920 -3.9920 -2.6372 -2.6372 -2.1158 -2.1158 1.7169 1.7169 1.9170 1.9170 2.3809 2.3809 5.7288 5.7288 6.0705 6.0705 6.6601 6.6601 6.7548 6.7548 8.3554 8.3554 8.3601 8.3601 13.8220 13.8220 13.9051 13.9051 14.4802 14.4802 15.0626 15.0626 k = 0.5000 0.5000 0.2027 ( 2488 PWs) bands (ev): -17.0861 -17.0861 -4.1705 -4.1705 -3.9822 -3.9822 -2.6220 -2.6220 -2.1324 -2.1324 1.6837 1.6837 1.8725 1.8725 2.2838 2.2838 5.7852 5.7852 6.2205 6.2205 6.6534 6.6534 6.7568 6.7568 8.3721 8.3721 8.3775 8.3775 13.9193 13.9193 13.9979 13.9979 14.4812 14.4812 15.1226 15.1226 k = 0.5000 0.5000 0.2162 ( 2496 PWs) bands (ev): -17.0848 -17.0848 -4.1681 -4.1681 -3.9721 -3.9721 -2.6062 -2.6062 -2.1490 -2.1490 1.6497 1.6497 1.8269 1.8269 2.1900 2.1900 5.8427 5.8427 6.3700 6.3700 6.6478 6.6478 6.7596 6.7596 8.3878 8.3878 8.3938 8.3938 14.0225 14.0225 14.0965 14.0965 14.4810 14.4810 15.1866 15.1866 k = 0.5000 0.5000 0.2297 ( 2492 PWs) bands (ev): -17.0835 -17.0835 -4.1658 -4.1658 -3.9617 -3.9617 -2.5899 -2.5899 -2.1655 -2.1655 1.6152 1.6152 1.7807 1.7807 2.0996 2.0996 5.9008 5.9008 6.5188 6.5188 6.6435 6.6435 6.7631 6.7631 8.4024 8.4024 8.4090 8.4090 14.1313 14.1313 14.2009 14.2009 14.4795 14.4795 15.2544 15.2544 k = 0.5000 0.5000 0.2432 ( 2484 PWs) bands (ev): -17.0822 -17.0822 -4.1636 -4.1636 -3.9510 -3.9510 -2.5731 -2.5731 -2.1817 -2.1817 1.5805 1.5805 1.7341 1.7341 2.0128 2.0128 5.9590 5.9590 6.6405 6.6405 6.6664 6.6664 6.7673 6.7673 8.4158 8.4158 8.4229 8.4229 14.2455 14.2455 14.3105 14.3105 14.4765 14.4765 15.3259 15.3259 k = 0.5000 0.5000 0.2568 ( 2484 PWs) bands (ev): -17.0808 -17.0808 -4.1615 -4.1615 -3.9402 -3.9402 -2.5560 -2.5560 -2.1975 -2.1975 1.5458 1.5458 1.6874 1.6874 1.9296 1.9296 6.0167 6.0167 6.6391 6.6391 6.7720 6.7720 6.8126 6.8126 8.4280 8.4280 8.4355 8.4355 14.3647 14.3647 14.4240 14.4240 14.4728 14.4728 15.4009 15.4009 k = 0.5000 0.5000 0.2703 ( 2476 PWs) bands (ev): -17.0795 -17.0795 -4.1596 -4.1596 -3.9294 -3.9294 -2.5388 -2.5388 -2.2127 -2.2127 1.5112 1.5112 1.6409 1.6409 1.8501 1.8501 6.0733 6.0733 6.6394 6.6394 6.7774 6.7774 6.9569 6.9569 8.4389 8.4389 8.4467 8.4467 14.4621 14.4621 14.4885 14.4885 14.5473 14.5473 15.4793 15.4793 k = 0.5000 0.5000 0.2838 ( 2484 PWs) bands (ev): -17.0782 -17.0782 -4.1578 -4.1578 -3.9185 -3.9185 -2.5214 -2.5214 -2.2273 -2.2273 1.4772 1.4772 1.5950 1.5950 1.7744 1.7744 6.1282 6.1282 6.6417 6.6417 6.7832 6.7832 7.0988 7.0988 8.4485 8.4485 8.4565 8.4565 14.4529 14.4529 14.6167 14.6167 14.6711 14.6711 15.5609 15.5609 k = 0.5000 0.5000 0.2973 ( 2484 PWs) bands (ev): -17.0769 -17.0769 -4.1562 -4.1562 -3.9078 -3.9078 -2.5041 -2.5041 -2.2412 -2.2412 1.4438 1.4438 1.5499 1.5499 1.7027 1.7027 6.1806 6.1806 6.6461 6.6461 6.7894 6.7894 7.2379 7.2379 8.4570 8.4570 8.4650 8.4650 14.4404 14.4404 14.7487 14.7487 14.7996 14.7996 15.6454 15.6454 k = 0.5000 0.5000 0.3108 ( 2484 PWs) bands (ev): -17.0756 -17.0756 -4.1548 -4.1548 -3.8972 -3.8972 -2.4869 -2.4869 -2.2543 -2.2543 1.4114 1.4114 1.5060 1.5060 1.6350 1.6350 6.2298 6.2298 6.6529 6.6529 6.7959 6.7959 7.3737 7.3737 8.4642 8.4642 8.4722 8.4722 14.4249 14.4249 14.8841 14.8841 14.9318 14.9318 15.7325 15.7325 k = 0.5000 0.5000 0.3243 ( 2484 PWs) bands (ev): -17.0744 -17.0744 -4.1536 -4.1536 -3.8869 -3.8869 -2.4701 -2.4701 -2.2665 -2.2665 1.3801 1.3801 1.4636 1.4636 1.5713 1.5713 6.2750 6.2750 6.6624 6.6624 6.8026 6.8026 7.5054 7.5054 8.4704 8.4704 8.4781 8.4781 14.4064 14.4064 15.0222 15.0222 15.0673 15.0673 15.8216 15.8216 k = 0.5000 0.5000 0.3378 ( 2468 PWs) bands (ev): -17.0732 -17.0732 -4.1525 -4.1525 -3.8769 -3.8769 -2.4537 -2.4537 -2.2779 -2.2779 1.3502 1.3502 1.4230 1.4230 1.5120 1.5120 6.3155 6.3155 6.6749 6.6749 6.8094 6.8094 7.6325 7.6325 8.4756 8.4756 8.4829 8.4829 14.3850 14.3850 15.1624 15.1624 15.2054 15.2054 15.9125 15.9125 k = 0.5000 0.5000 0.3514 ( 2476 PWs) bands (ev): -17.0721 -17.0721 -4.1516 -4.1516 -3.8673 -3.8673 -2.4379 -2.4379 -2.2883 -2.2883 1.3219 1.3219 1.3843 1.3843 1.4569 1.4569 6.3509 6.3509 6.6904 6.6904 6.8162 6.8162 7.7542 7.7542 8.4798 8.4798 8.4867 8.4867 14.3607 14.3607 15.3037 15.3037 15.3452 15.3452 16.0043 16.0043 k = 0.5000 0.5000 0.3649 ( 2480 PWs) bands (ev): -17.0710 -17.0710 -4.1509 -4.1509 -3.8583 -3.8583 -2.4228 -2.4228 -2.2978 -2.2978 1.2953 1.2953 1.3480 1.3480 1.4062 1.4062 6.3809 6.3809 6.7085 6.7085 6.8229 6.8229 7.8697 7.8697 8.4832 8.4832 8.4895 8.4895 14.3340 14.3340 15.4452 15.4452 15.4860 15.4860 16.0965 16.0965 k = 0.5000 0.5000 0.3784 ( 2480 PWs) bands (ev): -17.0701 -17.0701 -4.1503 -4.1503 -3.8498 -3.8498 -2.4087 -2.4087 -2.3063 -2.3063 1.2707 1.2707 1.3143 1.3143 1.3601 1.3601 6.4057 6.4057 6.7289 6.7289 6.8294 6.8294 7.9782 7.9782 8.4859 8.4859 8.4916 8.4916 14.3054 14.3054 15.5856 15.5856 15.6265 15.6265 16.1881 16.1881 k = 0.5000 0.5000 0.3919 ( 2476 PWs) bands (ev): -17.0692 -17.0692 -4.1498 -4.1498 -3.8420 -3.8420 -2.3955 -2.3955 -2.3139 -2.3139 1.2482 1.2482 1.2834 1.2834 1.3186 1.3186 6.4257 6.4257 6.7505 6.7505 6.8355 6.8355 8.0789 8.0789 8.4879 8.4879 8.4931 8.4931 14.2756 14.2756 15.7231 15.7231 15.7652 15.7652 16.2647 16.2648 k = 0.5000 0.5000 0.4054 ( 2476 PWs) bands (ev): -17.0684 -17.0684 -4.1495 -4.1495 -3.8349 -3.8349 -2.3836 -2.3836 -2.3206 -2.3206 1.2279 1.2279 1.2555 1.2555 1.2817 1.2817 6.4415 6.4415 6.7724 6.7724 6.8412 6.8412 8.1707 8.1707 8.4895 8.4895 8.4940 8.4940 14.2457 14.2457 15.8555 15.8555 15.9001 15.9001 16.3251 16.3251 k = 0.5000 0.5000 0.4189 ( 2476 PWs) bands (ev): -17.0677 -17.0677 -4.1492 -4.1492 -3.8286 -3.8286 -2.3729 -2.3729 -2.3263 -2.3263 1.2100 1.2100 1.2309 1.2309 1.2496 1.2496 6.4539 6.4539 6.7935 6.7935 6.8463 6.8463 8.2527 8.2527 8.4906 8.4906 8.4945 8.4945 14.2165 14.2165 15.9799 15.9799 16.0281 16.0281 16.3815 16.3815 k = 0.5000 0.5000 0.4324 ( 2476 PWs) bands (ev): -17.0671 -17.0671 -4.1490 -4.1490 -3.8232 -3.8232 -2.3636 -2.3636 -2.3311 -2.3311 1.1947 1.1947 1.2097 1.2097 1.2223 1.2223 6.4634 6.4634 6.8129 6.8129 6.8508 6.8508 8.3240 8.3240 8.4914 8.4914 8.4947 8.4947 14.1892 14.1892 16.0924 16.0924 16.1447 16.1447 16.4257 16.4257 k = 0.5000 0.5000 0.4459 ( 2476 PWs) bands (ev): -17.0666 -17.0666 -4.1489 -4.1489 -3.8187 -3.8187 -2.3559 -2.3559 -2.3349 -2.3349 1.1820 1.1820 1.1921 1.1921 1.2000 1.2000 6.4706 6.4706 6.8297 6.8297 6.8547 6.8547 8.3838 8.3838 8.4919 8.4919 8.4948 8.4948 14.1649 14.1649 16.1889 16.1889 16.2430 16.2430 16.4487 16.4487 k = 0.5000 0.5000 0.4595 ( 2476 PWs) bands (ev): -17.0662 -17.0662 -4.1488 -4.1488 -3.8151 -3.8151 -2.3498 -2.3498 -2.3380 -2.3380 1.1721 1.1721 1.1782 1.1782 1.1826 1.1826 6.4759 6.4759 6.8434 6.8434 6.8577 6.8577 8.4312 8.4312 8.4922 8.4922 8.4947 8.4947 14.1448 14.1448 16.2656 16.2656 16.3130 16.3130 16.4628 16.4628 k = 0.5000 0.5000 0.4730 ( 2484 PWs) bands (ev): -17.0659 -17.0659 -4.1488 -4.1488 -3.8126 -3.8126 -2.3454 -2.3454 -2.3401 -2.3401 1.1649 1.1649 1.1680 1.1680 1.1703 1.1703 6.4795 6.4795 6.8535 6.8535 6.8599 6.8599 8.4656 8.4656 8.4924 8.4924 8.4946 8.4946 14.1297 14.1297 16.3203 16.3203 16.3488 16.3488 16.4836 16.4836 k = 0.5000 0.5000 0.4865 ( 2492 PWs) bands (ev): -17.0657 -17.0657 -4.1488 -4.1488 -3.8110 -3.8110 -2.3427 -2.3427 -2.3414 -2.3414 1.1606 1.1606 1.1615 1.1615 1.1633 1.1633 6.4816 6.4816 6.8596 6.8596 6.8613 6.8613 8.4863 8.4863 8.4925 8.4925 8.4947 8.4947 14.1203 14.1203 16.3527 16.3527 16.3609 16.3609 16.5043 16.5043 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -17.0657 -17.0657 -4.1488 -4.1488 -3.8105 -3.8105 -2.3418 -2.3418 -2.3418 -2.3418 1.1591 1.1591 1.1591 1.1591 1.1611 1.1611 6.4823 6.4823 6.8617 6.8617 6.8617 6.8617 8.4925 8.4925 8.4925 8.4925 8.4954 8.4954 14.1171 14.1171 16.3634 16.3634 16.3634 16.3634 16.5125 16.5125 Writing output data file BaB6.save init_run : 0.26s CPU 0.39s WALL ( 1 calls) electrons : 62.88s CPU 64.20s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 62.88s CPU 64.20s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 287 calls) cegterg : 57.31s CPU 58.28s WALL ( 443 calls) Called by sum_band: Called by *egterg: h_psi : 27.08s CPU 27.93s WALL ( 6923 calls) s_psi : 1.52s CPU 1.71s WALL ( 6923 calls) g_psi : 0.09s CPU 0.08s WALL ( 6193 calls) cdiaghg : 27.95s CPU 27.96s WALL ( 6480 calls) cegterg:over : 1.82s CPU 1.94s WALL ( 6193 calls) cegterg:upda : 1.30s CPU 1.35s WALL ( 6193 calls) cegterg:last : 0.72s CPU 0.79s WALL ( 1017 calls) cdiaghg:chol : 1.47s CPU 1.44s WALL ( 6480 calls) cdiaghg:inve : 0.74s CPU 0.73s WALL ( 6480 calls) cdiaghg:para : 1.65s CPU 1.60s WALL ( 12960 calls) Called by h_psi: h_psi:vloc : 22.69s CPU 23.62s WALL ( 6923 calls) h_psi:vnl : 4.33s CPU 4.24s WALL ( 6923 calls) add_vuspsi : 2.11s CPU 2.02s WALL ( 6923 calls) General routines calbec : 2.20s CPU 2.20s WALL ( 6923 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 20.88s CPU 21.84s WALL ( 488764 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.10s WALL ( 574 calls) Parallel routines fft_scatter : 10.49s CPU 11.05s WALL ( 488787 calls) PWSCF : 1m11.45s CPU 1m19.78s WALL This run was terminated on: 13:49:12 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=