Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:17 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: ./BaZn.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 23 7 994 515 87 Max 37 24 8 997 532 90 Sum 1313 861 261 35825 18853 3191 bravais-lattice index = 14 lattice parameter (alat) = 7.7346 a.u. unit-cell volume = 462.7237 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.734648 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 Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Zn 12.00 65.40900 Zn( 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= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 Dense grid: 35825 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18853 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 140, 30) NL pseudopotentials 0.07 Mb ( 70, 69) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 997) G-vector shells 0.00 Mb ( 252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 140, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 69, 2, 30) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BaZn.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 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 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.2 secs Computing kpt #: 11 total cpu time spent up to now is 3.3 secs Computing kpt #: 12 total cpu time spent up to now is 3.4 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.7 secs Computing kpt #: 16 total cpu time spent up to now is 3.9 secs Computing kpt #: 17 total cpu time spent up to now is 4.0 secs Computing kpt #: 18 total cpu time spent up to now is 4.1 secs Computing kpt #: 19 total cpu time spent up to now is 4.2 secs Computing kpt #: 20 total cpu time spent up to now is 4.3 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.6 secs Computing kpt #: 23 total cpu time spent up to now is 4.7 secs Computing kpt #: 24 total cpu time spent up to now is 4.8 secs Computing kpt #: 25 total cpu time spent up to now is 5.0 secs Computing kpt #: 26 total cpu time spent up to now is 5.1 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.5 secs Computing kpt #: 30 total cpu time spent up to now is 5.6 secs Computing kpt #: 31 total cpu time spent up to now is 5.7 secs Computing kpt #: 32 total cpu time spent up to now is 5.8 secs Computing kpt #: 33 total cpu time spent up to now is 6.1 secs Computing kpt #: 34 total cpu time spent up to now is 6.3 secs Computing kpt #: 35 total cpu time spent up to now is 6.5 secs Computing kpt #: 36 total cpu time spent up to now is 6.7 secs Computing kpt #: 37 total cpu time spent up to now is 6.9 secs Computing kpt #: 38 total cpu time spent up to now is 7.1 secs Computing kpt #: 39 total cpu time spent up to now is 7.3 secs Computing kpt #: 40 total cpu time spent up to now is 7.5 secs Computing kpt #: 41 total cpu time spent up to now is 7.6 secs Computing kpt #: 42 total cpu time spent up to now is 7.8 secs Computing kpt #: 43 total cpu time spent up to now is 8.0 secs Computing kpt #: 44 total cpu time spent up to now is 8.2 secs Computing kpt #: 45 total cpu time spent up to now is 8.4 secs Computing kpt #: 46 total cpu time spent up to now is 8.6 secs Computing kpt #: 47 total cpu time spent up to now is 8.7 secs Computing kpt #: 48 total cpu time spent up to now is 8.9 secs Computing kpt #: 49 total cpu time spent up to now is 9.1 secs Computing kpt #: 50 total cpu time spent up to now is 9.2 secs Computing kpt #: 51 total cpu time spent up to now is 9.3 secs Computing kpt #: 52 total cpu time spent up to now is 9.5 secs Computing kpt #: 53 total cpu time spent up to now is 9.6 secs Computing kpt #: 54 total cpu time spent up to now is 9.7 secs Computing kpt #: 55 total cpu time spent up to now is 9.8 secs Computing kpt #: 56 total cpu time spent up to now is 10.0 secs Computing kpt #: 57 total cpu time spent up to now is 10.1 secs Computing kpt #: 58 total cpu time spent up to now is 10.2 secs Computing kpt #: 59 total cpu time spent up to now is 10.4 secs Computing kpt #: 60 total cpu time spent up to now is 10.5 secs Computing kpt #: 61 total cpu time spent up to now is 10.6 secs Computing kpt #: 62 total cpu time spent up to now is 10.7 secs Computing kpt #: 63 total cpu time spent up to now is 10.8 secs Computing kpt #: 64 total cpu time spent up to now is 11.0 secs Computing kpt #: 65 total cpu time spent up to now is 11.1 secs Computing kpt #: 66 total cpu time spent up to now is 11.2 secs Computing kpt #: 67 total cpu time spent up to now is 11.3 secs Computing kpt #: 68 total cpu time spent up to now is 11.5 secs Computing kpt #: 69 total cpu time spent up to now is 11.6 secs Computing kpt #: 70 total cpu time spent up to now is 11.7 secs Computing kpt #: 71 total cpu time spent up to now is 11.8 secs Computing kpt #: 72 total cpu time spent up to now is 11.9 secs Computing kpt #: 73 total cpu time spent up to now is 12.1 secs Computing kpt #: 74 total cpu time spent up to now is 12.2 secs Computing kpt #: 75 total cpu time spent up to now is 12.3 secs Computing kpt #: 76 total cpu time spent up to now is 12.4 secs Computing kpt #: 77 total cpu time spent up to now is 12.5 secs Computing kpt #: 78 total cpu time spent up to now is 12.6 secs Computing kpt #: 79 total cpu time spent up to now is 12.8 secs Computing kpt #: 80 total cpu time spent up to now is 12.9 secs Computing kpt #: 81 total cpu time spent up to now is 13.0 secs Computing kpt #: 82 total cpu time spent up to now is 13.1 secs Computing kpt #: 83 total cpu time spent up to now is 13.2 secs Computing kpt #: 84 total cpu time spent up to now is 13.3 secs Computing kpt #: 85 total cpu time spent up to now is 13.4 secs Computing kpt #: 86 total cpu time spent up to now is 13.6 secs Computing kpt #: 87 total cpu time spent up to now is 13.7 secs Computing kpt #: 88 total cpu time spent up to now is 13.8 secs Computing kpt #: 89 total cpu time spent up to now is 13.9 secs Computing kpt #: 90 total cpu time spent up to now is 14.0 secs Computing kpt #: 91 total cpu time spent up to now is 14.1 secs Computing kpt #: 92 total cpu time spent up to now is 14.3 secs Computing kpt #: 93 total cpu time spent up to now is 14.4 secs Computing kpt #: 94 total cpu time spent up to now is 14.5 secs Computing kpt #: 95 total cpu time spent up to now is 14.6 secs Computing kpt #: 96 total cpu time spent up to now is 14.7 secs Computing kpt #: 97 total cpu time spent up to now is 14.8 secs Computing kpt #: 98 total cpu time spent up to now is 15.0 secs Computing kpt #: 99 total cpu time spent up to now is 15.1 secs Computing kpt #: 100 total cpu time spent up to now is 15.2 secs Computing kpt #: 101 total cpu time spent up to now is 15.3 secs Computing kpt #: 102 total cpu time spent up to now is 15.4 secs Computing kpt #: 103 total cpu time spent up to now is 15.6 secs Computing kpt #: 104 total cpu time spent up to now is 15.7 secs Computing kpt #: 105 total cpu time spent up to now is 15.8 secs Computing kpt #: 106 total cpu time spent up to now is 15.9 secs Computing kpt #: 107 total cpu time spent up to now is 16.1 secs Computing kpt #: 108 total cpu time spent up to now is 16.2 secs Computing kpt #: 109 total cpu time spent up to now is 16.3 secs Computing kpt #: 110 total cpu time spent up to now is 16.4 secs Computing kpt #: 111 total cpu time spent up to now is 16.5 secs Computing kpt #: 112 total cpu time spent up to now is 16.7 secs Computing kpt #: 113 total cpu time spent up to now is 16.8 secs Computing kpt #: 114 total cpu time spent up to now is 17.0 secs Computing kpt #: 115 total cpu time spent up to now is 17.1 secs Computing kpt #: 116 total cpu time spent up to now is 17.2 secs Computing kpt #: 117 total cpu time spent up to now is 17.4 secs Computing kpt #: 118 total cpu time spent up to now is 17.5 secs Computing kpt #: 119 total cpu time spent up to now is 17.7 secs Computing kpt #: 120 total cpu time spent up to now is 17.8 secs Computing kpt #: 121 total cpu time spent up to now is 17.9 secs Computing kpt #: 122 total cpu time spent up to now is 18.0 secs Computing kpt #: 123 total cpu time spent up to now is 18.2 secs Computing kpt #: 124 total cpu time spent up to now is 18.3 secs Computing kpt #: 125 total cpu time spent up to now is 18.4 secs Computing kpt #: 126 total cpu time spent up to now is 18.6 secs Computing kpt #: 127 total cpu time spent up to now is 18.7 secs Computing kpt #: 128 total cpu time spent up to now is 18.8 secs Computing kpt #: 129 total cpu time spent up to now is 18.9 secs Computing kpt #: 130 total cpu time spent up to now is 19.1 secs Computing kpt #: 131 total cpu time spent up to now is 19.2 secs Computing kpt #: 132 total cpu time spent up to now is 19.3 secs Computing kpt #: 133 total cpu time spent up to now is 19.4 secs Computing kpt #: 134 total cpu time spent up to now is 19.6 secs Computing kpt #: 135 total cpu time spent up to now is 19.7 secs Computing kpt #: 136 total cpu time spent up to now is 19.8 secs Computing kpt #: 137 total cpu time spent up to now is 19.9 secs Computing kpt #: 138 total cpu time spent up to now is 20.0 secs Computing kpt #: 139 total cpu time spent up to now is 20.2 secs Computing kpt #: 140 total cpu time spent up to now is 20.3 secs Computing kpt #: 141 total cpu time spent up to now is 20.4 secs Computing kpt #: 142 total cpu time spent up to now is 20.5 secs Computing kpt #: 143 total cpu time spent up to now is 20.7 secs Computing kpt #: 144 total cpu time spent up to now is 20.8 secs Computing kpt #: 145 total cpu time spent up to now is 20.9 secs Computing kpt #: 146 total cpu time spent up to now is 21.0 secs Computing kpt #: 147 total cpu time spent up to now is 21.2 secs Computing kpt #: 148 total cpu time spent up to now is 21.3 secs Computing kpt #: 149 total cpu time spent up to now is 21.4 secs Computing kpt #: 150 total cpu time spent up to now is 21.5 secs Computing kpt #: 151 total cpu time spent up to now is 21.7 secs Computing kpt #: 152 total cpu time spent up to now is 21.8 secs Computing kpt #: 153 total cpu time spent up to now is 21.9 secs Computing kpt #: 154 total cpu time spent up to now is 22.0 secs Computing kpt #: 155 total cpu time spent up to now is 22.1 secs Computing kpt #: 156 total cpu time spent up to now is 22.2 secs Computing kpt #: 157 total cpu time spent up to now is 22.4 secs Computing kpt #: 158 total cpu time spent up to now is 22.5 secs Computing kpt #: 159 total cpu time spent up to now is 22.6 secs Computing kpt #: 160 total cpu time spent up to now is 22.7 secs Computing kpt #: 161 total cpu time spent up to now is 22.8 secs Computing kpt #: 162 total cpu time spent up to now is 23.0 secs Computing kpt #: 163 total cpu time spent up to now is 23.1 secs Computing kpt #: 164 total cpu time spent up to now is 23.2 secs Computing kpt #: 165 total cpu time spent up to now is 23.3 secs Computing kpt #: 166 total cpu time spent up to now is 23.4 secs Computing kpt #: 167 total cpu time spent up to now is 23.6 secs Computing kpt #: 168 total cpu time spent up to now is 23.7 secs Computing kpt #: 169 total cpu time spent up to now is 23.8 secs Computing kpt #: 170 total cpu time spent up to now is 23.9 secs Computing kpt #: 171 total cpu time spent up to now is 24.1 secs Computing kpt #: 172 total cpu time spent up to now is 24.2 secs Computing kpt #: 173 total cpu time spent up to now is 24.3 secs Computing kpt #: 174 total cpu time spent up to now is 24.4 secs Computing kpt #: 175 total cpu time spent up to now is 24.6 secs Computing kpt #: 176 total cpu time spent up to now is 24.7 secs Computing kpt #: 177 total cpu time spent up to now is 24.8 secs Computing kpt #: 178 total cpu time spent up to now is 25.0 secs Computing kpt #: 179 total cpu time spent up to now is 25.1 secs Computing kpt #: 180 total cpu time spent up to now is 25.3 secs Computing kpt #: 181 total cpu time spent up to now is 25.5 secs Computing kpt #: 182 total cpu time spent up to now is 25.6 secs Computing kpt #: 183 total cpu time spent up to now is 25.7 secs Computing kpt #: 184 total cpu time spent up to now is 25.9 secs Computing kpt #: 185 total cpu time spent up to now is 26.0 secs Computing kpt #: 186 total cpu time spent up to now is 26.1 secs Computing kpt #: 187 total cpu time spent up to now is 26.3 secs Computing kpt #: 188 total cpu time spent up to now is 26.4 secs Computing kpt #: 189 total cpu time spent up to now is 26.5 secs Computing kpt #: 190 total cpu time spent up to now is 26.7 secs Computing kpt #: 191 total cpu time spent up to now is 26.8 secs Computing kpt #: 192 total cpu time spent up to now is 26.9 secs Computing kpt #: 193 total cpu time spent up to now is 27.1 secs Computing kpt #: 194 total cpu time spent up to now is 27.2 secs Computing kpt #: 195 total cpu time spent up to now is 27.4 secs Computing kpt #: 196 total cpu time spent up to now is 27.5 secs Computing kpt #: 197 total cpu time spent up to now is 27.7 secs Computing kpt #: 198 total cpu time spent up to now is 27.9 secs Computing kpt #: 199 total cpu time spent up to now is 28.1 secs Computing kpt #: 200 total cpu time spent up to now is 28.3 secs Computing kpt #: 201 total cpu time spent up to now is 28.6 secs Computing kpt #: 202 total cpu time spent up to now is 28.8 secs Computing kpt #: 203 total cpu time spent up to now is 29.3 secs Computing kpt #: 204 total cpu time spent up to now is 29.4 secs Computing kpt #: 205 total cpu time spent up to now is 29.5 secs Computing kpt #: 206 total cpu time spent up to now is 29.7 secs Computing kpt #: 207 total cpu time spent up to now is 29.9 secs Computing kpt #: 208 total cpu time spent up to now is 30.1 secs Computing kpt #: 209 total cpu time spent up to now is 30.2 secs Computing kpt #: 210 total cpu time spent up to now is 30.4 secs Computing kpt #: 211 total cpu time spent up to now is 30.6 secs Computing kpt #: 212 total cpu time spent up to now is 30.7 secs Computing kpt #: 213 total cpu time spent up to now is 30.9 secs Computing kpt #: 214 total cpu time spent up to now is 31.0 secs Computing kpt #: 215 total cpu time spent up to now is 31.2 secs Computing kpt #: 216 total cpu time spent up to now is 31.3 secs Computing kpt #: 217 total cpu time spent up to now is 31.5 secs Computing kpt #: 218 total cpu time spent up to now is 31.6 secs Computing kpt #: 219 total cpu time spent up to now is 31.8 secs Computing kpt #: 220 total cpu time spent up to now is 31.9 secs Computing kpt #: 221 total cpu time spent up to now is 32.0 secs Computing kpt #: 222 total cpu time spent up to now is 32.2 secs Computing kpt #: 223 total cpu time spent up to now is 32.3 secs Computing kpt #: 224 total cpu time spent up to now is 32.4 secs Computing kpt #: 225 total cpu time spent up to now is 32.6 secs Computing kpt #: 226 total cpu time spent up to now is 32.7 secs Computing kpt #: 227 total cpu time spent up to now is 32.8 secs Computing kpt #: 228 total cpu time spent up to now is 32.9 secs Computing kpt #: 229 total cpu time spent up to now is 33.1 secs Computing kpt #: 230 total cpu time spent up to now is 33.2 secs Computing kpt #: 231 total cpu time spent up to now is 33.3 secs Computing kpt #: 232 total cpu time spent up to now is 33.4 secs Computing kpt #: 233 total cpu time spent up to now is 33.6 secs Computing kpt #: 234 total cpu time spent up to now is 33.7 secs Computing kpt #: 235 total cpu time spent up to now is 33.8 secs Computing kpt #: 236 total cpu time spent up to now is 33.9 secs Computing kpt #: 237 total cpu time spent up to now is 34.0 secs Computing kpt #: 238 total cpu time spent up to now is 34.2 secs Computing kpt #: 239 total cpu time spent up to now is 34.3 secs Computing kpt #: 240 total cpu time spent up to now is 34.4 secs Computing kpt #: 241 total cpu time spent up to now is 34.5 secs Computing kpt #: 242 total cpu time spent up to now is 34.6 secs Computing kpt #: 243 total cpu time spent up to now is 34.8 secs Computing kpt #: 244 total cpu time spent up to now is 34.9 secs Computing kpt #: 245 total cpu time spent up to now is 35.1 secs Computing kpt #: 246 total cpu time spent up to now is 35.2 secs Computing kpt #: 247 total cpu time spent up to now is 35.3 secs Computing kpt #: 248 total cpu time spent up to now is 35.5 secs Computing kpt #: 249 total cpu time spent up to now is 35.6 secs Computing kpt #: 250 total cpu time spent up to now is 35.7 secs Computing kpt #: 251 total cpu time spent up to now is 35.9 secs Computing kpt #: 252 total cpu time spent up to now is 36.0 secs Computing kpt #: 253 total cpu time spent up to now is 36.2 secs Computing kpt #: 254 total cpu time spent up to now is 36.4 secs Computing kpt #: 255 total cpu time spent up to now is 36.5 secs Computing kpt #: 256 total cpu time spent up to now is 36.7 secs Computing kpt #: 257 total cpu time spent up to now is 36.9 secs Computing kpt #: 258 total cpu time spent up to now is 37.1 secs Computing kpt #: 259 total cpu time spent up to now is 37.3 secs Computing kpt #: 260 total cpu time spent up to now is 37.5 secs Computing kpt #: 261 total cpu time spent up to now is 37.6 secs Computing kpt #: 262 total cpu time spent up to now is 37.7 secs Computing kpt #: 263 total cpu time spent up to now is 37.8 secs Computing kpt #: 264 total cpu time spent up to now is 37.9 secs Computing kpt #: 265 total cpu time spent up to now is 38.0 secs Computing kpt #: 266 total cpu time spent up to now is 38.2 secs Computing kpt #: 267 total cpu time spent up to now is 38.3 secs Computing kpt #: 268 total cpu time spent up to now is 38.4 secs Computing kpt #: 269 total cpu time spent up to now is 38.6 secs Computing kpt #: 270 total cpu time spent up to now is 38.7 secs Computing kpt #: 271 total cpu time spent up to now is 38.9 secs Computing kpt #: 272 total cpu time spent up to now is 39.0 secs Computing kpt #: 273 total cpu time spent up to now is 39.2 secs Computing kpt #: 274 total cpu time spent up to now is 39.3 secs Computing kpt #: 275 total cpu time spent up to now is 39.4 secs Computing kpt #: 276 total cpu time spent up to now is 39.5 secs Computing kpt #: 277 total cpu time spent up to now is 39.7 secs Computing kpt #: 278 total cpu time spent up to now is 39.8 secs Computing kpt #: 279 total cpu time spent up to now is 39.9 secs Computing kpt #: 280 total cpu time spent up to now is 40.1 secs Computing kpt #: 281 total cpu time spent up to now is 40.2 secs Computing kpt #: 282 total cpu time spent up to now is 40.3 secs Computing kpt #: 283 total cpu time spent up to now is 40.4 secs Computing kpt #: 284 total cpu time spent up to now is 40.6 secs Computing kpt #: 285 total cpu time spent up to now is 40.7 secs Computing kpt #: 286 total cpu time spent up to now is 40.8 secs Computing kpt #: 287 total cpu time spent up to now is 40.9 secs Computing kpt #: 288 total cpu time spent up to now is 41.1 secs Computing kpt #: 289 total cpu time spent up to now is 41.2 secs Computing kpt #: 290 total cpu time spent up to now is 41.3 secs Computing kpt #: 291 total cpu time spent up to now is 41.5 secs Computing kpt #: 292 total cpu time spent up to now is 41.6 secs Computing kpt #: 293 total cpu time spent up to now is 41.7 secs Computing kpt #: 294 total cpu time spent up to now is 41.9 secs Computing kpt #: 295 total cpu time spent up to now is 42.0 secs Computing kpt #: 296 total cpu time spent up to now is 42.2 secs Computing kpt #: 297 total cpu time spent up to now is 42.3 secs Computing kpt #: 298 total cpu time spent up to now is 42.5 secs Computing kpt #: 299 total cpu time spent up to now is 42.7 secs Computing kpt #: 300 total cpu time spent up to now is 42.8 secs ethr = 4.55E-08, avg # of iterations = 16.4 total cpu time spent up to now is 42.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -20.5191 -20.5191 -6.9648 -6.9648 -4.8940 -4.8940 -4.8940 -4.8940 0.6512 0.6512 0.6512 0.6512 0.9962 0.9962 0.9962 0.9962 1.0346 1.0346 2.4559 2.4559 8.3092 8.3092 8.3092 8.3092 11.3107 11.3107 11.6324 11.6324 11.6324 11.6324 k = 0.0000 0.0128-0.0000 ( 2369 PWs) bands (ev): -20.5191 -20.5191 -6.9650 -6.9650 -4.8948 -4.8948 -4.8939 -4.8939 0.6512 0.6512 0.6513 0.6513 0.9962 0.9962 0.9963 0.9963 1.0346 1.0346 2.4580 2.4580 8.3096 8.3096 8.3099 8.3099 11.3027 11.3027 11.6215 11.6215 11.6222 11.6222 k = 0.0000 0.0256-0.0000 ( 2357 PWs) bands (ev): -20.5189 -20.5189 -6.9657 -6.9657 -4.8972 -4.8972 -4.8936 -4.8936 0.6513 0.6513 0.6515 0.6515 0.9963 0.9963 0.9965 0.9965 1.0347 1.0347 2.4644 2.4644 8.3109 8.3109 8.3122 8.3122 11.2794 11.2794 11.5901 11.5901 11.5927 11.5927 k = 0.0000 0.0385-0.0000 ( 2357 PWs) bands (ev): -20.5185 -20.5185 -6.9668 -6.9668 -4.9012 -4.9012 -4.8931 -4.8931 0.6513 0.6513 0.6519 0.6519 0.9964 0.9964 0.9969 0.9969 1.0347 1.0347 2.4750 2.4750 8.3126 8.3126 8.3159 8.3159 11.2424 11.2424 11.5415 11.5415 11.5466 11.5466 k = 0.0000 0.0513-0.0000 ( 2361 PWs) bands (ev): -20.5181 -20.5181 -6.9685 -6.9685 -4.9068 -4.9068 -4.8924 -4.8924 0.6515 0.6515 0.6523 0.6523 0.9966 0.9966 0.9973 0.9973 1.0348 1.0348 2.4898 2.4898 8.3145 8.3145 8.3212 8.3212 11.1940 11.1940 11.4796 11.4796 11.4874 11.4874 k = 0.0000 0.0641-0.0000 ( 2369 PWs) bands (ev): -20.5175 -20.5175 -6.9705 -6.9705 -4.9138 -4.9138 -4.8915 -4.8915 0.6516 0.6516 0.6529 0.6529 0.9967 0.9967 0.9979 0.9979 1.0348 1.0348 2.5087 2.5087 8.3158 8.3158 8.3279 8.3279 11.1369 11.1369 11.4081 11.4081 11.4191 11.4191 k = 0.0000 0.0769-0.0000 ( 2369 PWs) bands (ev): -20.5167 -20.5167 -6.9731 -6.9731 -4.9222 -4.9222 -4.8905 -4.8905 0.6518 0.6518 0.6537 0.6537 0.9969 0.9969 0.9987 0.9987 1.0349 1.0349 2.5316 2.5316 8.3158 8.3158 8.3361 8.3361 11.0734 11.0734 11.3297 11.3297 11.3452 11.3452 k = 0.0000 0.0897-0.0000 ( 2365 PWs) bands (ev): -20.5159 -20.5159 -6.9760 -6.9760 -4.9320 -4.9320 -4.8892 -4.8892 0.6520 0.6520 0.6546 0.6546 0.9972 0.9972 0.9996 0.9996 1.0350 1.0350 2.5585 2.5585 8.3135 8.3135 8.3457 8.3457 11.0058 11.0058 11.2468 11.2468 11.2691 11.2691 k = 0.0000 0.1026-0.0000 ( 2373 PWs) bands (ev): -20.5149 -20.5149 -6.9795 -6.9795 -4.9429 -4.9429 -4.8878 -4.8878 0.6522 0.6522 0.6556 0.6556 0.9974 0.9974 1.0006 1.0006 1.0351 1.0351 2.5894 2.5894 8.3076 8.3076 8.3567 8.3567 10.9357 10.9357 11.1609 11.1609 11.1940 11.1940 k = 0.0000 0.1154-0.0000 ( 2373 PWs) bands (ev): -20.5138 -20.5138 -6.9833 -6.9833 -4.9550 -4.9550 -4.8863 -4.8863 0.6525 0.6525 0.6567 0.6567 0.9977 0.9977 1.0017 1.0017 1.0352 1.0352 2.6239 2.6239 8.2971 8.2971 8.3690 8.3690 10.8642 10.8642 11.0734 11.0734 11.1232 11.1232 k = 0.0000 0.1282-0.0000 ( 2373 PWs) bands (ev): -20.5127 -20.5127 -6.9876 -6.9876 -4.9680 -4.9680 -4.8846 -4.8846 0.6528 0.6528 0.6579 0.6579 0.9981 0.9981 1.0030 1.0030 1.0353 1.0353 2.6622 2.6622 8.2804 8.2804 8.3827 8.3827 10.7918 10.7918 10.9850 10.9850 11.0599 11.0599 k = 0.0000 0.1410-0.0000 ( 2369 PWs) bands (ev): -20.5114 -20.5114 -6.9922 -6.9922 -4.9819 -4.9819 -4.8827 -4.8827 0.6531 0.6531 0.6592 0.6592 0.9985 0.9985 1.0043 1.0043 1.0355 1.0355 2.7040 2.7040 8.2565 8.2565 8.3976 8.3976 10.7185 10.7185 10.8965 10.8965 11.0073 11.0073 k = 0.0000 0.1538-0.0000 ( 2377 PWs) bands (ev): -20.5100 -20.5100 -6.9973 -6.9973 -4.9966 -4.9966 -4.8808 -4.8808 0.6534 0.6534 0.6606 0.6606 0.9988 0.9988 1.0058 1.0058 1.0356 1.0356 2.7493 2.7493 8.2240 8.2240 8.4138 8.4138 10.6443 10.6443 10.8086 10.8086 10.9683 10.9683 k = 0.0000 0.1667-0.0000 ( 2369 PWs) bands (ev): -20.5086 -20.5086 -7.0027 -7.0027 -5.0118 -5.0118 -4.8787 -4.8787 0.6538 0.6538 0.6620 0.6620 0.9993 0.9993 1.0074 1.0074 1.0358 1.0358 2.7979 2.7979 8.1823 8.1823 8.4311 8.4311 10.5692 10.5692 10.7215 10.7215 10.9450 10.9450 k = 0.0000 0.1795-0.0000 ( 2369 PWs) bands (ev): -20.5071 -20.5071 -7.0084 -7.0084 -5.0275 -5.0275 -4.8765 -4.8765 0.6542 0.6542 0.6635 0.6635 0.9997 0.9997 1.0090 1.0090 1.0360 1.0360 2.8496 2.8496 8.1307 8.1307 8.4495 8.4495 10.4935 10.4935 10.6358 10.6358 10.9386 10.9386 k = 0.0000 0.1923-0.0000 ( 2377 PWs) bands (ev): -20.5055 -20.5055 -7.0145 -7.0145 -5.0435 -5.0435 -4.8742 -4.8742 0.6545 0.6545 0.6650 0.6650 1.0001 1.0001 1.0107 1.0107 1.0361 1.0361 2.9044 2.9044 8.0693 8.0693 8.4688 8.4688 10.4178 10.4178 10.5517 10.5517 10.9494 10.9494 k = 0.0000 0.2051-0.0000 ( 2365 PWs) bands (ev): -20.5039 -20.5039 -7.0208 -7.0208 -5.0597 -5.0597 -4.8719 -4.8719 0.6549 0.6549 0.6666 0.6666 1.0006 1.0006 1.0125 1.0125 1.0363 1.0363 2.9621 2.9621 7.9983 7.9983 8.4892 8.4892 10.3428 10.3428 10.4696 10.4696 10.9773 10.9773 k = 0.0000 0.2179-0.0000 ( 2373 PWs) bands (ev): -20.5022 -20.5022 -7.0274 -7.0274 -5.0760 -5.0760 -4.8694 -4.8694 0.6553 0.6553 0.6681 0.6681 1.0011 1.0011 1.0143 1.0143 1.0366 1.0366 3.0226 3.0226 7.9183 7.9183 8.5103 8.5103 10.2689 10.2689 10.3896 10.3896 11.0216 11.0216 k = 0.0000 0.2308-0.0000 ( 2369 PWs) bands (ev): -20.5005 -20.5005 -7.0342 -7.0342 -5.0923 -5.0923 -4.8670 -4.8670 0.6557 0.6557 0.6697 0.6697 1.0016 1.0016 1.0162 1.0162 1.0368 1.0368 3.0857 3.0857 7.8304 7.8304 8.5322 8.5322 10.1966 10.1966 10.3120 10.3120 11.0814 11.0814 k = 0.0000 0.2436-0.0000 ( 2373 PWs) bands (ev): -20.4988 -20.4988 -7.0412 -7.0412 -5.1084 -5.1084 -4.8645 -4.8645 0.6561 0.6561 0.6712 0.6712 1.0021 1.0021 1.0180 1.0180 1.0370 1.0370 3.1513 3.1513 7.7354 7.7354 8.5547 8.5547 10.1263 10.1263 10.2369 10.2369 11.1558 11.1558 k = 0.0000 0.2564-0.0000 ( 2373 PWs) bands (ev): -20.4971 -20.4971 -7.0484 -7.0484 -5.1243 -5.1243 -4.8620 -4.8620 0.6566 0.6566 0.6727 0.6727 1.0026 1.0026 1.0199 1.0199 1.0372 1.0372 3.2192 3.2192 7.6346 7.6346 8.5777 8.5777 10.0583 10.0583 10.1646 10.1646 11.2437 11.2437 k = 0.0000 0.2692-0.0000 ( 2352 PWs) bands (ev): -20.4954 -20.4954 -7.0556 -7.0556 -5.1397 -5.1397 -4.8595 -4.8595 0.6570 0.6570 0.6743 0.6743 1.0031 1.0031 1.0219 1.0219 1.0375 1.0375 3.2894 3.2894 7.5289 7.5289 8.6011 8.6011 9.9928 9.9928 10.0952 10.0952 11.3441 11.3441 k = 0.0000 0.2821-0.0000 ( 2352 PWs) bands (ev): -20.4937 -20.4937 -7.0628 -7.0628 -5.1548 -5.1548 -4.8571 -4.8571 0.6575 0.6575 0.6758 0.6758 1.0036 1.0036 1.0238 1.0238 1.0377 1.0377 3.3615 3.3615 7.4195 7.4195 8.6247 8.6247 9.9300 9.9300 10.0289 10.0289 11.4558 11.4558 k = 0.0000 0.2949-0.0000 ( 2352 PWs) bands (ev): -20.4920 -20.4920 -7.0701 -7.0701 -5.1693 -5.1693 -4.8547 -4.8547 0.6579 0.6579 0.6772 0.6772 1.0041 1.0041 1.0257 1.0257 1.0380 1.0380 3.4355 3.4355 7.3073 7.3073 8.6484 8.6484 9.8701 9.8701 9.9657 9.9657 11.5780 11.5780 k = 0.0000 0.3077-0.0000 ( 2356 PWs) bands (ev): -20.4904 -20.4904 -7.0772 -7.0772 -5.1832 -5.1832 -4.8523 -4.8523 0.6583 0.6583 0.6786 0.6786 1.0046 1.0046 1.0275 1.0275 1.0382 1.0382 3.5112 3.5112 7.1932 7.1932 8.6720 8.6720 9.8132 9.8132 9.9058 9.9058 11.7097 11.7097 k = 0.0000 0.3205-0.0000 ( 2356 PWs) bands (ev): -20.4888 -20.4888 -7.0843 -7.0843 -5.1964 -5.1964 -4.8500 -4.8500 0.6587 0.6587 0.6799 0.6799 1.0050 1.0050 1.0293 1.0293 1.0384 1.0384 3.5882 3.5882 7.0780 7.0780 8.6953 8.6953 9.7595 9.7595 9.8492 9.8492 11.8501 11.8501 k = 0.0000 0.3333-0.0000 ( 2360 PWs) bands (ev): -20.4873 -20.4873 -7.0911 -7.0911 -5.2089 -5.2089 -4.8478 -4.8478 0.6590 0.6590 0.6811 0.6811 1.0055 1.0055 1.0310 1.0310 1.0386 1.0386 3.6665 3.6665 6.9626 6.9626 8.7183 8.7183 9.7090 9.7090 9.7962 9.7962 11.9982 11.9982 k = 0.0000 0.3462-0.0000 ( 2360 PWs) bands (ev): -20.4858 -20.4858 -7.0978 -7.0978 -5.2206 -5.2206 -4.8456 -4.8456 0.6594 0.6594 0.6823 0.6823 1.0059 1.0059 1.0326 1.0326 1.0388 1.0388 3.7456 3.7456 6.8477 6.8477 8.7406 8.7406 9.6620 9.6620 9.7468 9.7468 12.1534 12.1534 k = 0.0000 0.3590-0.0000 ( 2360 PWs) bands (ev): -20.4844 -20.4844 -7.1041 -7.1041 -5.2315 -5.2315 -4.8436 -4.8436 0.6597 0.6597 0.6834 0.6834 1.0063 1.0063 1.0342 1.0342 1.0390 1.0390 3.8252 3.8252 6.7340 6.7340 8.7621 8.7621 9.6184 9.6184 9.7010 9.7010 12.3148 12.3148 k = 0.0000 0.3718-0.0000 ( 2368 PWs) bands (ev): -20.4831 -20.4831 -7.1101 -7.1101 -5.2415 -5.2415 -4.8418 -4.8418 0.6601 0.6601 0.6844 0.6844 1.0067 1.0067 1.0356 1.0356 1.0391 1.0391 3.9048 3.9048 6.6224 6.6224 8.7826 8.7826 9.5783 9.5783 9.6590 9.6590 12.4815 12.4815 k = 0.0000 0.3846-0.0000 ( 2364 PWs) bands (ev): -20.4819 -20.4819 -7.1157 -7.1157 -5.2507 -5.2507 -4.8400 -4.8400 0.6604 0.6604 0.6853 0.6853 1.0071 1.0071 1.0370 1.0370 1.0393 1.0393 3.9839 3.9839 6.5136 6.5136 8.8019 8.8019 9.5419 9.5419 9.6208 9.6208 12.6525 12.6525 k = 0.0000 0.3974-0.0000 ( 2364 PWs) bands (ev): -20.4808 -20.4808 -7.1209 -7.1209 -5.2590 -5.2590 -4.8384 -4.8384 0.6606 0.6606 0.6862 0.6862 1.0074 1.0074 1.0383 1.0383 1.0395 1.0395 4.0618 4.0618 6.4087 6.4087 8.8199 8.8199 9.5091 9.5091 9.5865 9.5865 12.8268 12.8268 k = 0.0000 0.4103-0.0000 ( 2364 PWs) bands (ev): -20.4799 -20.4799 -7.1255 -7.1255 -5.2663 -5.2663 -4.8370 -4.8370 0.6609 0.6609 0.6869 0.6869 1.0077 1.0077 1.0394 1.0394 1.0396 1.0396 4.1374 4.1374 6.3088 6.3088 8.8362 8.8362 9.4801 9.4801 9.5561 9.5561 12.9107 13.0030 k = 0.0000 0.4231-0.0000 ( 2372 PWs) bands (ev): -20.4790 -20.4790 -7.1297 -7.1297 -5.2726 -5.2726 -4.8357 -4.8357 0.6611 0.6611 0.6875 0.6875 1.0079 1.0079 1.0397 1.0397 1.0404 1.0404 4.2096 4.2096 6.2152 6.2152 8.8508 8.8508 9.4548 9.4548 9.5296 9.5296 12.9163 12.9163 k = 0.0000 0.4359-0.0000 ( 2376 PWs) bands (ev): -20.4783 -20.4783 -7.1333 -7.1333 -5.2780 -5.2780 -4.8347 -4.8347 0.6612 0.6612 0.6881 0.6881 1.0081 1.0081 1.0398 1.0398 1.0412 1.0412 4.2768 4.2768 6.1297 6.1297 8.8634 8.8634 9.4334 9.4334 9.5072 9.5072 12.9211 12.9211 k = 0.0000 0.4487-0.0000 ( 2368 PWs) bands (ev): -20.4776 -20.4776 -7.1362 -7.1362 -5.2825 -5.2825 -4.8338 -4.8338 0.6614 0.6614 0.6886 0.6886 1.0083 1.0083 1.0399 1.0399 1.0420 1.0420 4.3371 4.3371 6.0543 6.0543 8.8740 8.8740 9.4158 9.4158 9.4888 9.4888 12.9251 12.9251 k = 0.0000 0.4615-0.0000 ( 2368 PWs) bands (ev): -20.4772 -20.4772 -7.1386 -7.1386 -5.2859 -5.2859 -4.8331 -4.8331 0.6616 0.6616 0.6889 0.6889 1.0085 1.0085 1.0399 1.0399 1.0425 1.0425 4.3882 4.3882 5.9914 5.9914 8.8824 8.8824 9.4021 9.4021 9.4745 9.4745 12.9282 12.9282 k = 0.0000 0.4744-0.0000 ( 2368 PWs) bands (ev): -20.4768 -20.4768 -7.1402 -7.1402 -5.2884 -5.2884 -4.8326 -4.8326 0.6616 0.6616 0.6892 0.6892 1.0086 1.0086 1.0400 1.0400 1.0429 1.0429 4.4274 4.4274 5.9438 5.9438 8.8884 8.8884 9.3923 9.3923 9.4642 9.4642 12.9305 12.9305 k = 0.0000 0.4872-0.0000 ( 2368 PWs) bands (ev): -20.4766 -20.4766 -7.1413 -7.1413 -5.2899 -5.2899 -4.8322 -4.8322 0.6617 0.6617 0.6893 0.6893 1.0086 1.0086 1.0400 1.0400 1.0432 1.0432 4.4522 4.4522 5.9139 5.9139 8.8921 8.8921 9.3864 9.3864 9.4581 9.4581 12.9319 12.9319 k = 0.0000 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4765 -20.4765 -7.1416 -7.1416 -5.2904 -5.2904 -4.8321 -4.8321 0.6617 0.6617 0.6894 0.6894 1.0087 1.0087 1.0401 1.0401 1.0433 1.0433 4.4607 4.4607 5.9037 5.9037 8.8933 8.8933 9.3844 9.3844 9.4560 9.4560 12.9323 12.9323 k = 0.0000 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4765 -20.4765 -7.1416 -7.1416 -5.2904 -5.2904 -4.8321 -4.8321 0.6617 0.6617 0.6894 0.6894 1.0087 1.0087 1.0401 1.0401 1.0433 1.0433 4.4607 4.4607 5.9037 5.9037 8.8933 8.8933 9.3844 9.3844 9.4560 9.4560 12.9323 12.9323 k = 0.0128 0.5000-0.0000 ( 2368 PWs) bands (ev): -20.4765 -20.4765 -7.1417 -7.1417 -5.2905 -5.2905 -4.8326 -4.8326 0.6617 0.6617 0.6894 0.6894 1.0086 1.0086 1.0400 1.0400 1.0433 1.0433 4.4600 4.4600 5.9064 5.9064 8.8953 8.8953 9.3835 9.3835 9.4552 9.4552 12.9262 12.9262 k = 0.0256 0.5000-0.0000 ( 2372 PWs) bands (ev): -20.4763 -20.4763 -7.1420 -7.1420 -5.2908 -5.2908 -4.8341 -4.8341 0.6617 0.6617 0.6892 0.6892 1.0086 1.0086 1.0397 1.0397 1.0432 1.0432 4.4582 4.4582 5.9147 5.9147 8.9013 8.9013 9.3799 9.3799 9.4537 9.4537 12.9080 12.9080 k = 0.0385 0.5000-0.0000 ( 2376 PWs) bands (ev): -20.4759 -20.4759 -7.1425 -7.1425 -5.2913 -5.2913 -4.8365 -4.8365 0.6616 0.6616 0.6890 0.6890 1.0086 1.0086 1.0393 1.0393 1.0432 1.0432 4.4551 4.4551 5.9283 5.9283 8.9112 8.9112 9.3716 9.3716 9.4538 9.4538 12.8784 12.8784 k = 0.0513 0.5000-0.0000 ( 2376 PWs) bands (ev): -20.4755 -20.4755 -7.1431 -7.1431 -5.2920 -5.2920 -4.8398 -4.8398 0.6616 0.6616 0.6887 0.6887 1.0087 1.0087 1.0387 1.0387 1.0431 1.0431 4.4508 4.4508 5.9474 5.9474 8.9250 8.9250 9.3567 9.3567 9.4579 9.4579 12.8383 12.8383 k = 0.0641 0.5000-0.0000 ( 2372 PWs) bands (ev): -20.4749 -20.4749 -7.1440 -7.1440 -5.2929 -5.2929 -4.8439 -4.8439 0.6616 0.6616 0.6883 0.6883 1.0087 1.0087 1.0380 1.0380 1.0431 1.0431 4.4453 4.4453 5.9717 5.9717 8.9425 8.9425 9.3350 9.3350 9.4667 9.4667 12.7890 12.7890 k = 0.0769 0.5000-0.0000 ( 2370 PWs) bands (ev): -20.4742 -20.4742 -7.1450 -7.1450 -5.2941 -5.2941 -4.8488 -4.8488 0.6616 0.6616 0.6879 0.6879 1.0088 1.0088 1.0371 1.0371 1.0430 1.0430 4.4386 4.4386 6.0012 6.0012 8.9637 8.9637 9.3075 9.3075 9.4798 9.4798 12.7316 12.7316 k = 0.0897 0.5000-0.0000 ( 2362 PWs) bands (ev): -20.4734 -20.4734 -7.1462 -7.1462 -5.2955 -5.2955 -4.8543 -4.8543 0.6616 0.6616 0.6874 0.6874 1.0088 1.0088 1.0361 1.0361 1.0430 1.0430 4.4308 4.4308 6.0357 6.0357 8.9881 8.9881 9.2754 9.2754 9.4967 9.4967 12.6676 12.6676 k = 0.1026 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4725 -20.4725 -7.1477 -7.1477 -5.2973 -5.2973 -4.8604 -4.8604 0.6615 0.6615 0.6868 0.6868 1.0089 1.0089 1.0349 1.0349 1.0430 1.0430 4.4218 4.4218 6.0750 6.0750 9.0156 9.0156 9.2401 9.2401 9.5171 9.5171 12.5983 12.5983 k = 0.1154 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4715 -20.4715 -7.1493 -7.1493 -5.2994 -5.2994 -4.8670 -4.8670 0.6614 0.6614 0.6861 0.6861 1.0089 1.0089 1.0336 1.0336 1.0430 1.0430 4.4119 4.4119 6.1191 6.1191 9.0453 9.0453 9.2028 9.2028 9.5406 9.5406 12.5247 12.5247 k = 0.1282 0.5000-0.0000 ( 2346 PWs) bands (ev): -20.4703 -20.4703 -7.1511 -7.1511 -5.3019 -5.3019 -4.8739 -4.8739 0.6614 0.6614 0.6854 0.6854 1.0089 1.0089 1.0323 1.0323 1.0431 1.0431 4.4009 4.4009 6.1676 6.1676 9.0747 9.0747 9.1667 9.1667 9.5672 9.5672 12.4481 12.4481 k = 0.1410 0.5000-0.0000 ( 2352 PWs) bands (ev): -20.4691 -20.4691 -7.1532 -7.1532 -5.3047 -5.3047 -4.8811 -4.8811 0.6612 0.6612 0.6846 0.6846 1.0089 1.0089 1.0307 1.0307 1.0431 1.0431 4.3889 4.3889 6.2204 6.2204 9.0890 9.0890 9.1469 9.1469 9.5967 9.5967 12.3693 12.3694 k = 0.1538 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4678 -20.4678 -7.1554 -7.1554 -5.3080 -5.3080 -4.8883 -4.8883 0.6610 0.6610 0.6838 0.6838 1.0088 1.0088 1.0291 1.0291 1.0432 1.0432 4.3761 4.3761 6.2772 6.2772 9.0633 9.0633 9.1684 9.1684 9.6291 9.6291 12.2893 12.2893 k = 0.1667 0.5000-0.0000 ( 2354 PWs) bands (ev): -20.4665 -20.4665 -7.1578 -7.1578 -5.3117 -5.3117 -4.8956 -4.8956 0.6608 0.6608 0.6829 0.6829 1.0088 1.0088 1.0274 1.0274 1.0433 1.0433 4.3624 4.3624 6.3379 6.3379 9.0244 9.0244 9.2045 9.2045 9.6642 9.6642 12.2087 12.2087 k = 0.1795 0.5000-0.0000 ( 2358 PWs) bands (ev): -20.4650 -20.4650 -7.1604 -7.1604 -5.3158 -5.3158 -4.9027 -4.9027 0.6606 0.6606 0.6820 0.6820 1.0087 1.0087 1.0257 1.0257 1.0435 1.0435 4.3480 4.3480 6.4022 6.4022 8.9837 8.9837 9.2438 9.2438 9.7021 9.7021 12.1282 12.1282 k = 0.1923 0.5000-0.0000 ( 2358 PWs) bands (ev): -20.4635 -20.4635 -7.1631 -7.1631 -5.3204 -5.3204 -4.9095 -4.9095 0.6603 0.6603 0.6810 0.6810 1.0085 1.0085 1.0238 1.0238 1.0438 1.0438 4.3329 4.3329 6.4699 6.4699 8.9430 8.9430 9.2840 9.2840 9.7426 9.7426 12.0483 12.0483 k = 0.2051 0.5000-0.0000 ( 2362 PWs) bands (ev): -20.4620 -20.4620 -7.1661 -7.1661 -5.3255 -5.3255 -4.9161 -4.9161 0.6600 0.6600 0.6800 0.6800 1.0084 1.0084 1.0220 1.0220 1.0441 1.0441 4.3172 4.3172 6.5407 6.5407 8.9032 8.9032 9.3239 9.3239 9.7856 9.7856 11.9695 11.9695 k = 0.2179 0.5000-0.0000 ( 2358 PWs) bands (ev): -20.4604 -20.4604 -7.1691 -7.1691 -5.3309 -5.3309 -4.9222 -4.9222 0.6597 0.6597 0.6790 0.6790 1.0082 1.0082 1.0201 1.0201 1.0445 1.0445 4.3011 4.3011 6.6145 6.6145 8.8648 8.8648 9.3625 9.3625 9.8312 9.8312 11.8922 11.8922 k = 0.2308 0.5000-0.0000 ( 2362 PWs) bands (ev): -20.4588 -20.4588 -7.1724 -7.1724 -5.3368 -5.3368 -4.9279 -4.9279 0.6592 0.6592 0.6781 0.6781 1.0079 1.0079 1.0182 1.0182 1.0449 1.0449 4.2845 4.2845 6.6909 6.6909 8.8279 8.8279 9.3988 9.3988 9.8792 9.8792 11.8168 11.8168 k = 0.2436 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4571 -20.4571 -7.1757 -7.1757 -5.3430 -5.3430 -4.9331 -4.9331 0.6588 0.6588 0.6771 0.6771 1.0076 1.0076 1.0163 1.0163 1.0454 1.0454 4.2677 4.2677 6.7699 6.7699 8.7928 8.7928 9.4318 9.4318 9.9296 9.9296 11.7435 11.7435 k = 0.2564 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4555 -20.4555 -7.1792 -7.1792 -5.3496 -5.3496 -4.9378 -4.9378 0.6583 0.6583 0.6761 0.6761 1.0072 1.0072 1.0144 1.0144 1.0460 1.0460 4.2507 4.2507 6.8511 6.8511 8.7597 8.7597 9.4603 9.4603 9.9821 9.9821 11.6726 11.6726 k = 0.2692 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4539 -20.4539 -7.1828 -7.1828 -5.3564 -5.3564 -4.9419 -4.9419 0.6578 0.6578 0.6751 0.6751 1.0068 1.0068 1.0126 1.0126 1.0466 1.0466 4.2337 4.2337 6.9344 6.9344 8.7287 8.7287 9.4834 9.4834 10.0369 10.0369 11.6044 11.6044 k = 0.2821 0.5000-0.0000 ( 2352 PWs) bands (ev): -20.4523 -20.4523 -7.1864 -7.1864 -5.3633 -5.3633 -4.9455 -4.9455 0.6573 0.6573 0.6742 0.6742 1.0064 1.0064 1.0108 1.0108 1.0473 1.0473 4.2167 4.2167 7.0196 7.0196 8.6998 8.6998 9.4999 9.4999 10.0936 10.0936 11.5391 11.5391 k = 0.2949 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4507 -20.4507 -7.1900 -7.1900 -5.3704 -5.3704 -4.9486 -4.9486 0.6567 0.6567 0.6733 0.6733 1.0059 1.0059 1.0090 1.0090 1.0480 1.0480 4.1999 4.1999 7.1064 7.1064 8.6731 8.6731 9.5091 9.5091 10.1521 10.1521 11.4768 11.4768 k = 0.3077 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4491 -20.4491 -7.1937 -7.1937 -5.3774 -5.3774 -4.9512 -4.9512 0.6561 0.6561 0.6724 0.6724 1.0052 1.0052 1.0074 1.0074 1.0488 1.0488 4.1834 4.1834 7.1948 7.1948 8.6485 8.6485 9.5102 9.5102 10.2124 10.2124 11.4176 11.4176 k = 0.3205 0.5000-0.0000 ( 2356 PWs) bands (ev): -20.4476 -20.4476 -7.1973 -7.1973 -5.3844 -5.3844 -4.9534 -4.9534 0.6555 0.6555 0.6716 0.6716 1.0044 1.0044 1.0060 1.0060 1.0495 1.0495 4.1673 4.1673 7.2845 7.2845 8.6262 8.6262 9.5027 9.5027 10.2741 10.2741 11.3618 11.3618 k = 0.3333 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4461 -20.4461 -7.2009 -7.2009 -5.3913 -5.3913 -4.9552 -4.9552 0.6549 0.6549 0.6707 0.6707 1.0032 1.0032 1.0051 1.0051 1.0503 1.0503 4.1518 4.1518 7.3754 7.3754 8.6059 8.6059 9.4863 9.4863 10.3371 10.3371 11.3094 11.3094 k = 0.3462 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4448 -20.4448 -7.2044 -7.2044 -5.3980 -5.3980 -4.9566 -4.9566 0.6543 0.6543 0.6700 0.6700 1.0018 1.0018 1.0044 1.0044 1.0510 1.0510 4.1369 4.1369 7.4672 7.4672 8.5878 8.5878 9.4610 9.4610 10.4010 10.4010 11.2606 11.2606 k = 0.3590 0.5000-0.0000 ( 2364 PWs) bands (ev): -20.4434 -20.4434 -7.2078 -7.2078 -5.4043 -5.4043 -4.9577 -4.9577 0.6536 0.6536 0.6693 0.6693 1.0004 1.0004 1.0038 1.0038 1.0518 1.0518 4.1227 4.1227 7.5598 7.5598 8.5717 8.5717 9.4270 9.4270 10.4654 10.4654 11.2154 11.2154 k = 0.3718 0.5000-0.0000 ( 2372 PWs) bands (ev): -20.4422 -20.4422 -7.2110 -7.2110 -5.4103 -5.4103 -4.9586 -4.9586 0.6530 0.6530 0.6686 0.6686 0.9991 0.9991 1.0033 1.0033 1.0525 1.0525 4.1094 4.1094 7.6530 7.6530 8.5575 8.5575 9.3847 9.3847 10.5299 10.5299 11.1739 11.1739 k = 0.3846 0.5000-0.0000 ( 2368 PWs) bands (ev): -20.4411 -20.4411 -7.2140 -7.2140 -5.4160 -5.4160 -4.9592 -4.9592 0.6525 0.6525 0.6680 0.6680 0.9979 0.9979 1.0028 1.0028 1.0532 1.0532 4.0970 4.0970 7.7465 7.7465 8.5454 8.5454 9.3348 9.3348 10.5939 10.5939 11.1363 11.1363 k = 0.3974 0.5000-0.0000 ( 2364 PWs) bands (ev): -20.4400 -20.4400 -7.2168 -7.2168 -5.4211 -5.4211 -4.9596 -4.9596 0.6520 0.6520 0.6675 0.6675 0.9968 0.9968 1.0024 1.0024 1.0538 1.0538 4.0857 4.0857 7.8400 7.8400 8.5351 8.5351 9.2780 9.2780 10.6566 10.6566 11.1026 11.1026 k = 0.4103 0.5000-0.0000 ( 2368 PWs) bands (ev): -20.4391 -20.4391 -7.2194 -7.2194 -5.4258 -5.4258 -4.9599 -4.9599 0.6515 0.6515 0.6670 0.6670 0.9958 0.9958 1.0019 1.0019 1.0544 1.0544 4.0755 4.0755 7.9330 7.9330 8.5269 8.5269 9.2151 9.2151 10.7172 10.7172 11.0728 11.0728 k = 0.4231 0.5000-0.0000 ( 2364 PWs) bands (ev): -20.4383 -20.4383 -7.2216 -7.2216 -5.4299 -5.4299 -4.9601 -4.9601 0.6510 0.6510 0.6666 0.6666 0.9949 0.9949 1.0016 1.0016 1.0550 1.0550 4.0665 4.0665 8.0251 8.0251 8.5208 8.5208 9.1470 9.1470 10.7745 10.7745 11.0473 11.0473 k = 0.4359 0.5000-0.0000 ( 2364 PWs) bands (ev): -20.4376 -20.4376 -7.2236 -7.2236 -5.4334 -5.4334 -4.9602 -4.9602 0.6506 0.6506 0.6662 0.6662 0.9941 0.9941 1.0013 1.0013 1.0554 1.0554 4.0588 4.0588 8.1152 8.1152 8.5173 8.5173 9.0747 9.0747 10.8269 10.8269 11.0260 11.0260 k = 0.4487 0.5000-0.0000 ( 2372 PWs) bands (ev): -20.4370 -20.4370 -7.2253 -7.2253 -5.4363 -5.4363 -4.9603 -4.9603 0.6503 0.6503 0.6659 0.6659 0.9935 0.9935 1.0010 1.0010 1.0558 1.0558 4.0524 4.0524 8.2014 8.2014 8.5176 8.5176 8.9993 8.9993 10.8726 10.8726 11.0095 11.0095 k = 0.4615 0.5000-0.0000 ( 2370 PWs) bands (ev): -20.4365 -20.4365 -7.2266 -7.2266 -5.4386 -5.4386 -4.9603 -4.9603 0.6500 0.6500 0.6657 0.6657 0.9930 0.9930 1.0008 1.0008 1.0561 1.0561 4.0474 4.0474 8.2801 8.2801 8.5241 8.5241 8.9223 8.9223 10.9089 10.9089 10.9985 10.9985 k = 0.4744 0.5000-0.0000 ( 2362 PWs) bands (ev): -20.4362 -20.4362 -7.2275 -7.2275 -5.4403 -5.4403 -4.9603 -4.9603 0.6499 0.6499 0.6655 0.6655 0.9927 0.9927 1.0007 1.0007 1.0563 1.0563 4.0437 4.0437 8.3438 8.3438 8.5419 8.5419 8.8466 8.8466 10.9328 10.9328 10.9945 10.9945 k = 0.4872 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4360 -20.4360 -7.2281 -7.2281 -5.4413 -5.4413 -4.9603 -4.9603 0.6498 0.6498 0.6654 0.6654 0.9925 0.9925 1.0006 1.0006 1.0565 1.0565 4.0416 4.0416 8.3829 8.3829 8.5734 8.5734 8.7793 8.7793 10.9435 10.9435 10.9965 10.9965 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4359 -20.4359 -7.2283 -7.2283 -5.4416 -5.4416 -4.9603 -4.9603 0.6497 0.6497 0.6654 0.6654 0.9924 0.9924 1.0005 1.0005 1.0565 1.0565 4.0408 4.0408 8.3951 8.3951 8.5956 8.5956 8.7460 8.7460 10.9459 10.9459 10.9984 10.9984 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4359 -20.4359 -7.2283 -7.2283 -5.4416 -5.4416 -4.9603 -4.9603 0.6497 0.6497 0.6654 0.6654 0.9924 0.9924 1.0005 1.0005 1.0565 1.0565 4.0408 4.0408 8.3951 8.3951 8.5956 8.5956 8.7460 8.7460 10.9459 10.9459 10.9984 10.9984 k = 0.4909 0.4909-0.0000 ( 2360 PWs) bands (ev): -20.4360 -20.4360 -7.2281 -7.2281 -5.4412 -5.4412 -4.9603 -4.9603 0.6498 0.6498 0.6654 0.6654 0.9925 0.9925 1.0006 1.0006 1.0565 1.0565 4.0416 4.0416 8.3829 8.3829 8.5733 8.5733 8.7795 8.7795 10.9436 10.9436 10.9963 10.9963 k = 0.4818 0.4818-0.0000 ( 2362 PWs) bands (ev): -20.4362 -20.4362 -7.2275 -7.2275 -5.4402 -5.4402 -4.9603 -4.9603 0.6499 0.6499 0.6655 0.6655 0.9927 0.9927 1.0007 1.0007 1.0563 1.0563 4.0437 4.0437 8.3442 8.3442 8.5409 8.5409 8.8473 8.8473 10.9347 10.9347 10.9924 10.9924 k = 0.4727 0.4727-0.0000 ( 2370 PWs) bands (ev): -20.4365 -20.4365 -7.2265 -7.2265 -5.4386 -5.4386 -4.9603 -4.9603 0.6500 0.6500 0.6657 0.6657 0.9930 0.9930 1.0008 1.0008 1.0561 1.0561 4.0473 4.0473 8.2818 8.2818 8.5214 8.5214 8.9237 8.9237 10.9159 10.9159 10.9910 10.9910 k = 0.4636 0.4636-0.0000 ( 2370 PWs) bands (ev): -20.4370 -20.4370 -7.2252 -7.2252 -5.4362 -5.4362 -4.9603 -4.9603 0.6503 0.6503 0.6659 0.6659 0.9935 0.9935 1.0010 1.0010 1.0558 1.0558 4.0520 4.0520 8.2056 8.2056 8.5121 8.5121 9.0016 9.0016 10.8869 10.8869 10.9940 10.9940 k = 0.4545 0.4545-0.0000 ( 2368 PWs) bands (ev): -20.4376 -20.4376 -7.2235 -7.2235 -5.4332 -5.4332 -4.9603 -4.9603 0.6506 0.6506 0.6662 0.6662 0.9941 0.9941 1.0013 1.0013 1.0554 1.0554 4.0579 4.0579 8.1233 8.1233 8.5082 8.5082 9.0786 9.0786 10.8502 10.8502 11.0006 11.0006 k = 0.4455 0.4455-0.0000 ( 2366 PWs) bands (ev): -20.4383 -20.4383 -7.2214 -7.2214 -5.4296 -5.4296 -4.9603 -4.9603 0.6510 0.6510 0.6665 0.6665 0.9949 0.9949 1.0016 1.0016 1.0549 1.0549 4.0646 4.0646 8.0388 8.0388 8.5069 8.5069 9.1531 9.1531 10.8080 10.8080 11.0100 11.0100 k = 0.4364 0.4364-0.0000 ( 2360 PWs) bands (ev): -20.4392 -20.4392 -7.2190 -7.2190 -5.4252 -5.4252 -4.9603 -4.9603 0.6515 0.6515 0.6669 0.6669 0.9957 0.9957 1.0020 1.0020 1.0544 1.0544 4.0719 4.0719 7.9545 7.9545 8.5072 8.5072 9.2245 9.2245 10.7625 10.7625 11.0217 11.0217 k = 0.4273 0.4273-0.0000 ( 2360 PWs) bands (ev): -20.4401 -20.4401 -7.2161 -7.2161 -5.4203 -5.4203 -4.9603 -4.9603 0.6520 0.6520 0.6673 0.6673 0.9967 0.9967 1.0024 1.0024 1.0537 1.0537 4.0794 4.0794 7.8717 7.8717 8.5084 8.5084 9.2921 9.2921 10.7150 10.7150 11.0356 11.0356 k = 0.4182 0.4182-0.0000 ( 2356 PWs) bands (ev): -20.4412 -20.4412 -7.2130 -7.2130 -5.4146 -5.4146 -4.9603 -4.9603 0.6525 0.6525 0.6678 0.6678 0.9978 0.9978 1.0029 1.0029 1.0530 1.0530 4.0868 4.0868 7.7917 7.7917 8.5102 8.5102 9.3554 9.3554 10.6667 10.6667 11.0516 11.0516 k = 0.4091 0.4091-0.0000 ( 2352 PWs) bands (ev): -20.4424 -20.4424 -7.2094 -7.2094 -5.4083 -5.4083 -4.9602 -4.9602 0.6531 0.6531 0.6683 0.6683 0.9989 0.9989 1.0034 1.0034 1.0522 1.0522 4.0937 4.0937 7.7152 7.7152 8.5124 8.5124 9.4142 9.4142 10.6186 10.6186 11.0695 11.0695 k = 0.4000 0.4000-0.0000 ( 2352 PWs) bands (ev): -20.4438 -20.4438 -7.2056 -7.2056 -5.4014 -5.4014 -4.9601 -4.9601 0.6537 0.6537 0.6688 0.6688 1.0001 1.0001 1.0040 1.0040 1.0513 1.0513 4.0995 4.0995 7.6432 7.6432 8.5149 8.5149 9.4682 9.4682 10.5715 10.5715 11.0893 11.0893 k = 0.3909 0.3909-0.0000 ( 2352 PWs) bands (ev): -20.4452 -20.4452 -7.2013 -7.2013 -5.3938 -5.3938 -4.9599 -4.9599 0.6543 0.6543 0.6693 0.6693 1.0013 1.0013 1.0046 1.0046 1.0503 1.0503 4.1038 4.1038 7.5765 7.5765 8.5176 8.5176 9.5171 9.5171 10.5258 10.5258 11.1110 11.1110 k = 0.3818 0.3818-0.0000 ( 2356 PWs) bands (ev): -20.4467 -20.4467 -7.1968 -7.1968 -5.3856 -5.3856 -4.9597 -4.9597 0.6549 0.6549 0.6698 0.6698 1.0024 1.0024 1.0054 1.0054 1.0493 1.0493 4.1060 4.1060 7.5158 7.5158 8.5203 8.5203 9.5607 9.5607 10.4822 10.4822 11.1346 11.1346 k = 0.3727 0.3727-0.0000 ( 2356 PWs) bands (ev): -20.4484 -20.4484 -7.1920 -7.1920 -5.3768 -5.3768 -4.9595 -4.9595 0.6555 0.6555 0.6703 0.6703 1.0034 1.0034 1.0064 1.0064 1.0482 1.0482 4.1055 4.1055 7.4619 7.4619 8.5229 8.5229 9.5989 9.5989 10.4410 10.4410 11.1599 11.1599 k = 0.3636 0.3636-0.0000 ( 2364 PWs) bands (ev): -20.4501 -20.4501 -7.1868 -7.1868 -5.3674 -5.3674 -4.9591 -4.9591 0.6561 0.6561 0.6708 0.6708 1.0042 1.0042 1.0075 1.0075 1.0470 1.0470 4.1019 4.1019 7.4155 7.4155 8.5255 8.5255 9.6317 9.6317 10.4025 10.4025 11.1871 11.1871 k = 0.3545 0.3545-0.0000 ( 2360 PWs) bands (ev): -20.4519 -20.4519 -7.1814 -7.1814 -5.3574 -5.3574 -4.9587 -4.9587 0.6567 0.6567 0.6713 0.6713 1.0048 1.0048 1.0088 1.0088 1.0458 1.0458 4.0946 4.0946 7.3772 7.3772 8.5278 8.5278 9.6589 9.6589 10.3669 10.3669 11.2159 11.2159 k = 0.3455 0.3455-0.0000 ( 2362 PWs) bands (ev): -20.4538 -20.4538 -7.1756 -7.1756 -5.3468 -5.3468 -4.9582 -4.9582 0.6573 0.6573 0.6717 0.6717 1.0054 1.0054 1.0102 1.0102 1.0446 1.0446 4.0831 4.0831 7.3476 7.3476 8.5299 8.5299 9.6806 9.6806 10.3346 10.3346 11.2465 11.2465 k = 0.3364 0.3364-0.0000 ( 2358 PWs) bands (ev): -20.4558 -20.4558 -7.1697 -7.1697 -5.3356 -5.3356 -4.9576 -4.9576 0.6579 0.6579 0.6721 0.6721 1.0058 1.0058 1.0117 1.0117 1.0433 1.0433 4.0670 4.0670 7.3272 7.3272 8.5316 8.5316 9.6968 9.6968 10.3056 10.3056 11.2787 11.2787 k = 0.3273 0.3273-0.0000 ( 2356 PWs) bands (ev): -20.4579 -20.4579 -7.1634 -7.1634 -5.3239 -5.3239 -4.9569 -4.9569 0.6584 0.6584 0.6724 0.6724 1.0062 1.0062 1.0132 1.0132 1.0420 1.0420 4.0461 4.0461 7.3162 7.3162 8.5329 8.5329 9.7076 9.7076 10.2802 10.2802 11.3125 11.3125 k = 0.3182 0.3182-0.0000 ( 2356 PWs) bands (ev): -20.4600 -20.4600 -7.1570 -7.1570 -5.3117 -5.3117 -4.9561 -4.9561 0.6589 0.6589 0.6727 0.6727 1.0065 1.0065 1.0147 1.0147 1.0406 1.0406 4.0202 4.0202 7.3149 7.3149 8.5336 8.5336 9.7131 9.7131 10.2583 10.2583 11.3479 11.3479 k = 0.3091 0.3091-0.0000 ( 2358 PWs) bands (ev): -20.4622 -20.4622 -7.1503 -7.1503 -5.2990 -5.2990 -4.9552 -4.9552 0.6593 0.6593 0.6729 0.6729 1.0068 1.0068 1.0162 1.0162 1.0392 1.0392 3.9892 3.9892 7.3232 7.3232 8.5339 8.5339 9.7138 9.7138 10.2402 10.2402 11.3848 11.3848 k = 0.3000 0.3000-0.0000 ( 2362 PWs) bands (ev): -20.4644 -20.4644 -7.1434 -7.1434 -5.2858 -5.2858 -4.9542 -4.9542 0.6596 0.6596 0.6730 0.6730 1.0070 1.0070 1.0176 1.0176 1.0378 1.0378 3.9532 3.9532 7.3411 7.3411 8.5335 8.5335 9.7098 9.7098 10.2259 10.2259 11.4232 11.4232 k = 0.2909 0.2909-0.0000 ( 2358 PWs) bands (ev): -20.4667 -20.4667 -7.1364 -7.1364 -5.2721 -5.2721 -4.9530 -4.9530 0.6599 0.6599 0.6730 0.6730 1.0071 1.0071 1.0190 1.0190 1.0364 1.0364 3.9124 3.9124 7.3682 7.3682 8.5324 8.5324 9.7017 9.7017 10.2155 10.2155 11.4629 11.4629 k = 0.2818 0.2818-0.0000 ( 2354 PWs) bands (ev): -20.4690 -20.4690 -7.1292 -7.1292 -5.2581 -5.2581 -4.9517 -4.9517 0.6602 0.6602 0.6730 0.6730 1.0072 1.0072 1.0202 1.0202 1.0350 1.0350 3.8671 3.8671 7.4040 7.4040 8.5307 8.5307 9.6900 9.6900 10.2089 10.2089 11.5040 11.5040 k = 0.2727 0.2727-0.0000 ( 2358 PWs) bands (ev): -20.4713 -20.4713 -7.1219 -7.1219 -5.2436 -5.2436 -4.9503 -4.9503 0.6604 0.6604 0.6729 0.6729 1.0072 1.0072 1.0214 1.0214 1.0336 1.0336 3.8177 3.8177 7.4481 7.4481 8.5282 8.5282 9.6754 9.6754 10.2064 10.2064 11.5464 11.5464 k = 0.2636 0.2636-0.0000 ( 2350 PWs) bands (ev): -20.4737 -20.4737 -7.1145 -7.1145 -5.2288 -5.2288 -4.9487 -4.9487 0.6605 0.6605 0.6727 0.6727 1.0072 1.0072 1.0223 1.0223 1.0324 1.0324 3.7647 3.7647 7.4998 7.4998 8.5249 8.5249 9.6585 9.6585 10.2079 10.2079 11.5899 11.5899 k = 0.2545 0.2545-0.0000 ( 2350 PWs) bands (ev): -20.4760 -20.4760 -7.1070 -7.1070 -5.2138 -5.2138 -4.9471 -4.9471 0.6606 0.6606 0.6725 0.6725 1.0071 1.0071 1.0230 1.0230 1.0313 1.0313 3.7084 3.7084 7.5580 7.5580 8.5209 8.5209 9.6403 9.6403 10.2134 10.2134 11.6345 11.6345 k = 0.2455 0.2455-0.0000 ( 2350 PWs) bands (ev): -20.4784 -20.4784 -7.0994 -7.0994 -5.1984 -5.1984 -4.9453 -4.9453 0.6606 0.6606 0.6721 0.6721 1.0070 1.0070 1.0233 1.0233 1.0306 1.0306 3.6495 3.6495 7.6221 7.6221 8.5161 8.5161 9.6217 9.6217 10.2230 10.2230 11.6800 11.6800 k = 0.2364 0.2364-0.0000 ( 2350 PWs) bands (ev): -20.4808 -20.4808 -7.0918 -7.0918 -5.1828 -5.1828 -4.9434 -4.9434 0.6605 0.6605 0.6716 0.6716 1.0067 1.0067 1.0230 1.0230 1.0303 1.0303 3.5884 3.5884 7.6908 7.6908 8.5105 8.5105 9.6039 9.6039 10.2366 10.2366 11.7264 11.7264 k = 0.2273 0.2273-0.0000 ( 2346 PWs) bands (ev): -20.4832 -20.4832 -7.0842 -7.0842 -5.1671 -5.1671 -4.9413 -4.9413 0.6604 0.6604 0.6711 0.6711 1.0065 1.0065 1.0222 1.0222 1.0305 1.0305 3.5256 3.5256 7.7630 7.7630 8.5041 8.5041 9.5879 9.5879 10.2543 10.2543 11.7734 11.7734 k = 0.2182 0.2182-0.0000 ( 2354 PWs) bands (ev): -20.4855 -20.4855 -7.0766 -7.0766 -5.1512 -5.1512 -4.9392 -4.9392 0.6602 0.6602 0.6704 0.6704 1.0062 1.0062 1.0211 1.0211 1.0308 1.0308 3.4616 3.4616 7.8372 7.8372 8.4971 8.4971 9.5753 9.5753 10.2760 10.2760 11.8208 11.8208 k = 0.2091 0.2091-0.0000 ( 2358 PWs) bands (ev): -20.4878 -20.4878 -7.0691 -7.0691 -5.1353 -5.1353 -4.9369 -4.9369 0.6600 0.6600 0.6697 0.6697 1.0058 1.0058 1.0198 1.0198 1.0313 1.0313 3.3970 3.3970 7.9120 7.9120 8.4893 8.4893 9.5676 9.5676 10.3017 10.3017 11.8677 11.8677 k = 0.2000 0.2000-0.0000 ( 2356 PWs) bands (ev): -20.4901 -20.4901 -7.0616 -7.0616 -5.1194 -5.1194 -4.9346 -4.9346 0.6597 0.6597 0.6689 0.6689 1.0054 1.0054 1.0184 1.0184 1.0319 1.0319 3.3321 3.3321 7.9856 7.9856 8.4810 8.4810 9.5666 9.5666 10.3315 10.3315 11.9092 11.9092 k = 0.1909 0.1909-0.0000 ( 2360 PWs) bands (ev): -20.4924 -20.4924 -7.0543 -7.0543 -5.1035 -5.1035 -4.9322 -4.9322 0.6593 0.6593 0.6681 0.6681 1.0049 1.0049 1.0169 1.0169 1.0324 1.0324 3.2674 3.2674 8.0561 8.0561 8.4721 8.4721 9.5739 9.5739 10.3651 10.3651 11.9070 11.9070 k = 0.1818 0.1818-0.0000 ( 2360 PWs) bands (ev): -20.4946 -20.4946 -7.0470 -7.0470 -5.0877 -5.0877 -4.9297 -4.9297 0.6589 0.6589 0.6672 0.6672 1.0044 1.0044 1.0154 1.0154 1.0329 1.0329 3.2032 3.2032 8.1216 8.1216 8.4628 8.4628 9.5916 9.5916 10.4027 10.4027 11.8740 11.8740 k = 0.1727 0.1727-0.0000 ( 2366 PWs) bands (ev): -20.4967 -20.4967 -7.0400 -7.0400 -5.0720 -5.0720 -4.9272 -4.9272 0.6585 0.6585 0.6662 0.6662 1.0039 1.0039 1.0139 1.0139 1.0333 1.0333 3.1400 3.1400 8.1803 8.1803 8.4531 8.4531 9.6214 9.6214 10.4441 10.4441 11.8398 11.8398 k = 0.1636 0.1636-0.0000 ( 2366 PWs) bands (ev): -20.4988 -20.4988 -7.0331 -7.0331 -5.0567 -5.0567 -4.9247 -4.9247 0.6580 0.6580 0.6651 0.6651 1.0034 1.0034 1.0124 1.0124 1.0337 1.0337 3.0781 3.0781 8.2307 8.2307 8.4431 8.4431 9.6646 9.6646 10.4892 10.4892 11.8072 11.8072 k = 0.1545 0.1545-0.0000 ( 2365 PWs) bands (ev): -20.5008 -20.5008 -7.0264 -7.0264 -5.0416 -5.0416 -4.9221 -4.9221 0.6575 0.6575 0.6641 0.6641 1.0028 1.0028 1.0109 1.0109 1.0341 1.0341 3.0177 3.0177 8.2718 8.2718 8.4330 8.4330 9.7220 9.7220 10.5380 10.5380 11.7766 11.7766 k = 0.1455 0.1455-0.0000 ( 2369 PWs) bands (ev): -20.5028 -20.5028 -7.0199 -7.0199 -5.0269 -5.0269 -4.9195 -4.9195 0.6570 0.6570 0.6630 0.6630 1.0022 1.0022 1.0095 1.0095 1.0343 1.0343 2.9593 2.9593 8.3036 8.3036 8.4228 8.4228 9.7935 9.7935 10.5903 10.5903 11.7481 11.7481 k = 0.1364 0.1364-0.0000 ( 2371 PWs) bands (ev): -20.5046 -20.5046 -7.0137 -7.0137 -5.0126 -5.0126 -4.9170 -4.9170 0.6565 0.6565 0.6619 0.6619 1.0017 1.0017 1.0080 1.0080 1.0345 1.0345 2.9031 2.9031 8.3264 8.3264 8.4126 8.4126 9.8784 9.8784 10.6461 10.6461 11.7217 11.7217 k = 0.1273 0.1273-0.0000 ( 2375 PWs) bands (ev): -20.5064 -20.5064 -7.0078 -7.0078 -4.9988 -4.9988 -4.9145 -4.9145 0.6560 0.6560 0.6608 0.6608 1.0011 1.0011 1.0067 1.0067 1.0347 1.0347 2.8493 2.8493 8.3412 8.3412 8.4027 8.4027 9.9755 9.9755 10.7051 10.7051 11.6974 11.6974 k = 0.1182 0.1182-0.0000 ( 2383 PWs) bands (ev): -20.5081 -20.5081 -7.0022 -7.0022 -4.9856 -4.9856 -4.9120 -4.9120 0.6554 0.6554 0.6596 0.6596 1.0005 1.0005 1.0053 1.0053 1.0348 1.0348 2.7982 2.7982 8.3494 8.3494 8.3930 8.3930 10.0831 10.0831 10.7672 10.7672 11.6752 11.6752 k = 0.1091 0.1091-0.0000 ( 2379 PWs) bands (ev): -20.5096 -20.5096 -6.9969 -6.9969 -4.9731 -4.9731 -4.9097 -4.9097 0.6549 0.6549 0.6586 0.6586 1.0000 1.0000 1.0041 1.0041 1.0349 1.0349 2.7499 2.7499 8.3523 8.3523 8.3836 8.3836 10.1993 10.1993 10.8323 10.8323 11.6552 11.6552 k = 0.1000 0.1000-0.0000 ( 2377 PWs) bands (ev): -20.5111 -20.5111 -6.9920 -6.9920 -4.9612 -4.9612 -4.9074 -4.9074 0.6544 0.6544 0.6576 0.6576 0.9994 0.9994 1.0029 1.0029 1.0349 1.0349 2.7049 2.7049 8.3513 8.3513 8.3746 8.3746 10.3222 10.3222 10.9000 10.9000 11.6374 11.6374 k = 0.0909 0.0909-0.0000 ( 2383 PWs) bands (ev): -20.5125 -20.5125 -6.9874 -6.9874 -4.9502 -4.9502 -4.9053 -4.9053 0.6539 0.6539 0.6565 0.6565 0.9989 0.9989 1.0018 1.0018 1.0349 1.0349 2.6631 2.6631 8.3476 8.3476 8.3659 8.3659 10.4499 10.4499 10.9702 10.9702 11.6219 11.6219 k = 0.0818 0.0818-0.0000 ( 2375 PWs) bands (ev): -20.5137 -20.5137 -6.9832 -6.9832 -4.9400 -4.9400 -4.9033 -4.9033 0.6534 0.6534 0.6556 0.6556 0.9985 0.9985 1.0008 1.0008 1.0349 1.0349 2.6247 2.6247 8.3425 8.3425 8.3573 8.3573 10.5802 10.5802 11.0424 11.0424 11.6088 11.6088 k = 0.0727 0.0727-0.0000 ( 2375 PWs) bands (ev): -20.5148 -20.5148 -6.9794 -6.9794 -4.9306 -4.9306 -4.9014 -4.9014 0.6530 0.6530 0.6547 0.6547 0.9980 0.9980 0.9999 0.9999 1.0349 1.0349 2.5900 2.5900 8.3368 8.3368 8.3489 8.3489 10.7107 10.7107 11.1164 11.1164 11.5985 11.5985 k = 0.0636 0.0636-0.0000 ( 2367 PWs) bands (ev): -20.5158 -20.5158 -6.9760 -6.9760 -4.9223 -4.9223 -4.8997 -4.8997 0.6526 0.6526 0.6540 0.6540 0.9976 0.9976 0.9991 0.9991 1.0349 1.0349 2.5591 2.5591 8.3311 8.3311 8.3408 8.3408 10.8385 10.8385 11.1921 11.1921 11.5914 11.5914 k = 0.0545 0.0545-0.0000 ( 2367 PWs) bands (ev): -20.5167 -20.5167 -6.9731 -6.9731 -4.9149 -4.9149 -4.8983 -4.8983 0.6523 0.6523 0.6532 0.6532 0.9973 0.9973 0.9983 0.9983 1.0348 1.0348 2.5320 2.5320 8.3257 8.3257 8.3332 8.3332 10.9596 10.9596 11.2691 11.2691 11.5879 11.5879 k = 0.0455 0.0455-0.0000 ( 2375 PWs) bands (ev): -20.5174 -20.5174 -6.9706 -6.9706 -4.9086 -4.9086 -4.8970 -4.8970 0.6519 0.6519 0.6526 0.6526 0.9969 0.9969 0.9977 0.9977 1.0348 1.0348 2.5090 2.5090 8.3208 8.3208 8.3263 8.3263 11.0689 11.0689 11.3475 11.3475 11.5888 11.5888 k = 0.0364 0.0364-0.0000 ( 2359 PWs) bands (ev): -20.5180 -20.5180 -6.9685 -6.9685 -4.9034 -4.9034 -4.8959 -4.8959 0.6517 0.6517 0.6522 0.6522 0.9967 0.9967 0.9972 0.9972 1.0347 1.0347 2.4900 2.4900 8.3168 8.3168 8.3204 8.3204 11.1606 11.1606 11.4266 11.4266 11.5945 11.5945 k = 0.0273 0.0273-0.0000 ( 2359 PWs) bands (ev): -20.5185 -20.5185 -6.9668 -6.9668 -4.8993 -4.8993 -4.8951 -4.8951 0.6515 0.6515 0.6518 0.6518 0.9965 0.9965 0.9968 0.9968 1.0347 1.0347 2.4751 2.4751 8.3135 8.3135 8.3156 8.3156 11.2301 11.2301 11.5030 11.5030 11.6049 11.6049 k = 0.0182 0.0182-0.0000 ( 2359 PWs) bands (ev): -20.5189 -20.5189 -6.9657 -6.9657 -4.8963 -4.8963 -4.8945 -4.8945 0.6513 0.6513 0.6515 0.6515 0.9964 0.9964 0.9965 0.9965 1.0347 1.0347 2.4645 2.4645 8.3111 8.3111 8.3120 8.3120 11.2766 11.2766 11.5695 11.5695 11.6175 11.6175 k = 0.0091 0.0091-0.0000 ( 2373 PWs) bands (ev): -20.5191 -20.5191 -6.9650 -6.9650 -4.8946 -4.8946 -4.8941 -4.8941 0.6512 0.6512 0.6512 0.6512 0.9962 0.9962 0.9963 0.9963 1.0346 1.0346 2.4581 2.4581 8.3097 8.3097 8.3099 8.3099 11.3025 11.3025 11.6157 11.6157 11.6282 11.6282 k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -20.5191 -20.5191 -6.9648 -6.9648 -4.8940 -4.8940 -4.8940 -4.8940 0.6512 0.6512 0.6512 0.6512 0.9962 0.9962 0.9962 0.9962 1.0346 1.0346 2.4559 2.4559 8.3092 8.3092 8.3092 8.3092 11.3107 11.3107 11.6324 11.6324 11.6324 11.6324 k = 0.0000 0.0000 0.0000 ( 2373 PWs) bands (ev): -20.5191 -20.5191 -6.9648 -6.9648 -4.8940 -4.8940 -4.8940 -4.8940 0.6512 0.6512 0.6512 0.6512 0.9962 0.9962 0.9962 0.9962 1.0346 1.0346 2.4559 2.4559 8.3092 8.3092 8.3092 8.3092 11.3107 11.3107 11.6324 11.6324 11.6324 11.6324 k = 0.0075 0.0075 0.0075 ( 2370 PWs) bands (ev): -20.5191 -20.5191 -6.9650 -6.9650 -4.8944 -4.8944 -4.8943 -4.8943 0.6512 0.6512 0.6512 0.6512 0.9962 0.9962 0.9963 0.9963 1.0346 1.0346 2.4581 2.4581 8.3097 8.3097 8.3099 8.3099 11.3024 11.3024 11.6148 11.6148 11.6289 11.6289 k = 0.0149 0.0149 0.0149 ( 2364 PWs) bands (ev): -20.5189 -20.5189 -6.9657 -6.9657 -4.8957 -4.8957 -4.8952 -4.8952 0.6513 0.6513 0.6514 0.6514 0.9964 0.9964 0.9965 0.9965 1.0346 1.0346 2.4646 2.4646 8.3112 8.3112 8.3120 8.3120 11.2752 11.2752 11.5691 11.5691 11.6187 11.6187 k = 0.0224 0.0224 0.0224 ( 2352 PWs) bands (ev): -20.5185 -20.5185 -6.9669 -6.9669 -4.8978 -4.8978 -4.8966 -4.8966 0.6516 0.6516 0.6517 0.6517 0.9966 0.9966 0.9968 0.9968 1.0347 1.0347 2.4753 2.4753 8.3137 8.3137 8.3156 8.3156 11.2237 11.2237 11.5115 11.5115 11.6018 11.6018 k = 0.0299 0.0299 0.0299 ( 2352 PWs) bands (ev): -20.5180 -20.5180 -6.9685 -6.9685 -4.9007 -4.9007 -4.8987 -4.8987 0.6519 0.6519 0.6520 0.6520 0.9968 0.9968 0.9971 0.9971 1.0348 1.0348 2.4903 2.4903 8.3172 8.3172 8.3206 8.3206 11.1435 11.1435 11.4570 11.4570 11.5783 11.5783 k = 0.0373 0.0373 0.0373 ( 2364 PWs) bands (ev): -20.5174 -20.5174 -6.9706 -6.9706 -4.9045 -4.9045 -4.9013 -4.9013 0.6522 0.6522 0.6524 0.6524 0.9971 0.9971 0.9976 0.9976 1.0348 1.0348 2.5095 2.5095 8.3216 8.3216 8.3270 8.3270 11.0379 11.0379 11.4102 11.4102 11.5487 11.5487 k = 0.0448 0.0448 0.0448 ( 2364 PWs) bands (ev): -20.5167 -20.5167 -6.9732 -6.9732 -4.9090 -4.9090 -4.9045 -4.9045 0.6526 0.6526 0.6529 0.6529 0.9975 0.9975 0.9982 0.9982 1.0348 1.0348 2.5328 2.5328 8.3270 8.3270 8.3347 8.3347 10.9153 10.9153 11.3681 11.3681 11.5131 11.5131 k = 0.0522 0.0522 0.0522 ( 2370 PWs) bands (ev): -20.5158 -20.5158 -6.9761 -6.9761 -4.9143 -4.9143 -4.9083 -4.9083 0.6531 0.6531 0.6535 0.6535 0.9979 0.9979 0.9988 0.9988 1.0348 1.0348 2.5602 2.5602 8.3333 8.3333 8.3436 8.3436 10.7833 10.7833 11.3270 11.3270 11.4720 11.4720 k = 0.0597 0.0597 0.0597 ( 2376 PWs) bands (ev): -20.5147 -20.5147 -6.9795 -6.9795 -4.9203 -4.9203 -4.9126 -4.9126 0.6537 0.6537 0.6541 0.6541 0.9984 0.9984 0.9995 0.9995 1.0349 1.0349 2.5914 2.5914 8.3404 8.3404 8.3538 8.3538 10.6468 10.6468 11.2845 11.2845 11.4257 11.4257 k = 0.0672 0.0672 0.0672 ( 2382 PWs) bands (ev): -20.5136 -20.5136 -6.9833 -6.9833 -4.9270 -4.9270 -4.9174 -4.9174 0.6543 0.6543 0.6547 0.6547 0.9990 0.9990 1.0003 1.0003 1.0348 1.0348 2.6265 2.6265 8.3483 8.3483 8.3651 8.3651 10.5089 10.5089 11.2393 11.2393 11.3746 11.3746 k = 0.0746 0.0746 0.0746 ( 2382 PWs) bands (ev): -20.5123 -20.5123 -6.9876 -6.9876 -4.9343 -4.9343 -4.9228 -4.9228 0.6550 0.6550 0.6554 0.6554 0.9996 0.9996 1.0012 1.0012 1.0348 1.0348 2.6651 2.6651 8.3568 8.3568 8.3775 8.3775 10.3717 10.3717 11.1910 11.1910 11.3192 11.3192 k = 0.0821 0.0821 0.0821 ( 2379 PWs) bands (ev): -20.5109 -20.5109 -6.9921 -6.9921 -4.9421 -4.9421 -4.9286 -4.9286 0.6558 0.6558 0.6562 0.6562 1.0003 1.0003 1.0021 1.0021 1.0347 1.0347 2.7072 2.7072 8.3660 8.3660 8.3907 8.3907 10.2366 10.2366 11.1394 11.1394 11.2600 11.2600 k = 0.0896 0.0896 0.0896 ( 2385 PWs) bands (ev): -20.5094 -20.5094 -6.9971 -6.9971 -4.9506 -4.9506 -4.9349 -4.9349 0.6565 0.6565 0.6569 0.6569 1.0011 1.0011 1.0030 1.0030 1.0346 1.0346 2.7526 2.7526 8.3756 8.3756 8.4047 8.4047 10.1048 10.1048 11.0847 11.0847 11.1976 11.1976 k = 0.0970 0.0970 0.0970 ( 2379 PWs) bands (ev): -20.5078 -20.5078 -7.0024 -7.0024 -4.9595 -4.9595 -4.9417 -4.9417 0.6574 0.6574 0.6577 0.6577 1.0019 1.0019 1.0040 1.0040 1.0344 1.0344 2.8011 2.8011 8.3855 8.3855 8.4192 8.4192 9.9771 9.9771 11.0272 11.0272 11.1324 11.1324 k = 0.1045 0.1045 0.1045 ( 2379 PWs) bands (ev): -20.5060 -20.5060 -7.0080 -7.0080 -4.9688 -4.9688 -4.9489 -4.9489 0.6583 0.6583 0.6584 0.6584 1.0028 1.0028 1.0051 1.0051 1.0342 1.0342 2.8524 2.8524 8.3956 8.3956 8.4340 8.4340 9.8540 9.8540 10.9673 10.9673 11.0652 11.0652 k = 0.1119 0.1119 0.1119 ( 2370 PWs) bands (ev): -20.5042 -20.5042 -7.0139 -7.0139 -4.9786 -4.9786 -4.9565 -4.9565 0.6592 0.6592 0.6593 0.6593 1.0038 1.0038 1.0062 1.0062 1.0339 1.0339 2.9064 2.9064 8.4055 8.4055 8.4489 8.4489 9.7362 9.7362 10.9057 10.9057 10.9966 10.9966 k = 0.1194 0.1194 0.1194 ( 2376 PWs) bands (ev): -20.5022 -20.5022 -7.0200 -7.0200 -4.9886 -4.9886 -4.9645 -4.9645 0.6599 0.6599 0.6602 0.6602 1.0047 1.0047 1.0073 1.0073 1.0335 1.0335 2.9626 2.9626 8.4149 8.4149 8.4635 8.4635 9.6242 9.6242 10.8429 10.8429 10.9273 10.9273 k = 0.1269 0.1269 0.1269 ( 2370 PWs) bands (ev): -20.5002 -20.5002 -7.0264 -7.0264 -4.9990 -4.9990 -4.9729 -4.9729 0.6605 0.6605 0.6612 0.6612 1.0057 1.0057 1.0084 1.0084 1.0331 1.0331 3.0209 3.0209 8.4237 8.4237 8.4774 8.4774 9.5184 9.5184 10.7798 10.7798 10.8581 10.8581 k = 0.1343 0.1343 0.1343 ( 2364 PWs) bands (ev): -20.4980 -20.4980 -7.0331 -7.0331 -5.0096 -5.0096 -4.9816 -4.9816 0.6612 0.6612 0.6623 0.6623 1.0068 1.0068 1.0096 1.0096 1.0326 1.0326 3.0810 3.0810 8.4313 8.4313 8.4902 8.4902 9.4191 9.4191 10.7171 10.7171 10.7899 10.7899 k = 0.1418 0.1418 0.1418 ( 2364 PWs) bands (ev): -20.4958 -20.4958 -7.0400 -7.0400 -5.0204 -5.0204 -4.9906 -4.9906 0.6617 0.6617 0.6633 0.6633 1.0079 1.0079 1.0108 1.0108 1.0320 1.0320 3.1426 3.1426 8.4373 8.4373 8.5013 8.5013 9.3269 9.3269 10.6556 10.6556 10.7237 10.7237 k = 0.1493 0.1493 0.1493 ( 2358 PWs) bands (ev): -20.4935 -20.4935 -7.0470 -7.0470 -5.0314 -5.0314 -4.9999 -4.9999 0.6622 0.6622 0.6644 0.6644 1.0091 1.0091 1.0120 1.0120 1.0314 1.0314 3.2053 3.2053 8.4413 8.4413 8.5101 8.5101 9.2420 9.2420 10.5964 10.5964 10.6603 10.6603 k = 0.1567 0.1567 0.1567 ( 2358 PWs) bands (ev): -20.4911 -20.4911 -7.0542 -7.0542 -5.0424 -5.0424 -5.0095 -5.0095 0.6627 0.6627 0.6655 0.6655 1.0102 1.0102 1.0131 1.0131 1.0307 1.0307 3.2688 3.2688 8.4427 8.4427 8.5160 8.5160 9.1647 9.1647 10.5403 10.5403 10.6008 10.6008 k = 0.1642 0.1642 0.1642 ( 2364 PWs) bands (ev): -20.4886 -20.4886 -7.0616 -7.0616 -5.0535 -5.0535 -5.0193 -5.0193 0.6630 0.6630 0.6666 0.6666 1.0114 1.0114 1.0143 1.0143 1.0299 1.0299 3.3328 3.3328 8.4408 8.4408 8.5182 8.5182 9.0953 9.0953 10.4883 10.4883 10.5462 10.5462 k = 0.1716 0.1716 0.1716 ( 2364 PWs) bands (ev): -20.4861 -20.4861 -7.0691 -7.0691 -5.0647 -5.0647 -5.0293 -5.0293 0.6633 0.6633 0.6677 0.6677 1.0127 1.0127 1.0154 1.0154 1.0292 1.0292 3.3970 3.3970 8.4351 8.4351 8.5160 8.5160 9.0342 9.0342 10.4414 10.4414 10.4977 10.4977 k = 0.1791 0.1791 0.1791 ( 2346 PWs) bands (ev): -20.4835 -20.4835 -7.0766 -7.0766 -5.0758 -5.0758 -5.0395 -5.0395 0.6637 0.6637 0.6689 0.6689 1.0140 1.0140 1.0165 1.0165 1.0284 1.0284 3.4610 3.4610 8.4249 8.4249 8.5087 8.5087 8.9815 8.9815 10.4006 10.4006 10.4562 10.4562 k = 0.1866 0.1866 0.1866 ( 2346 PWs) bands (ev): -20.4808 -20.4808 -7.0843 -7.0843 -5.0869 -5.0869 -5.0499 -5.0499 0.6639 0.6639 0.6700 0.6700 1.0153 1.0153 1.0175 1.0175 1.0278 1.0278 3.5245 3.5245 8.4099 8.4099 8.4957 8.4957 8.9375 8.9375 10.3665 10.3665 10.4226 10.4226 k = 0.1940 0.1940 0.1940 ( 2349 PWs) bands (ev): -20.4781 -20.4781 -7.0920 -7.0920 -5.0979 -5.0979 -5.0603 -5.0603 0.6640 0.6640 0.6711 0.6711 1.0167 1.0167 1.0182 1.0182 1.0273 1.0273 3.5873 3.5873 8.3894 8.3894 8.4764 8.4764 8.9024 8.9024 10.3401 10.3401 10.3978 10.3978 k = 0.2015 0.2015 0.2015 ( 2349 PWs) bands (ev): -20.4754 -20.4754 -7.0997 -7.0997 -5.1088 -5.1088 -5.0709 -5.0709 0.6642 0.6642 0.6723 0.6723 1.0181 1.0181 1.0187 1.0187 1.0270 1.0270 3.6490 3.6490 8.3632 8.3632 8.4506 8.4506 8.8762 8.8762 10.3218 10.3218 10.3822 10.3822 k = 0.2090 0.2090 0.2090 ( 2349 PWs) bands (ev): -20.4726 -20.4726 -7.1075 -7.1075 -5.1196 -5.1196 -5.0816 -5.0816 0.6643 0.6643 0.6734 0.6734 1.0188 1.0188 1.0195 1.0195 1.0272 1.0272 3.7095 3.7095 8.3313 8.3313 8.4182 8.4182 8.8591 8.8591 10.3121 10.3121 10.3762 10.3762 k = 0.2164 0.2164 0.2164 ( 2355 PWs) bands (ev): -20.4698 -20.4698 -7.1153 -7.1153 -5.1303 -5.1303 -5.0923 -5.0923 0.6643 0.6643 0.6745 0.6745 1.0184 1.0184 1.0209 1.0209 1.0277 1.0277 3.7685 3.7685 8.2936 8.2936 8.3793 8.3793 8.8508 8.8508 10.3110 10.3110 10.3798 10.3798 k = 0.2239 0.2239 0.2239 ( 2349 PWs) bands (ev): -20.4669 -20.4669 -7.1230 -7.1230 -5.1408 -5.1408 -5.1030 -5.1030 0.6644 0.6644 0.6756 0.6756 1.0178 1.0178 1.0224 1.0224 1.0286 1.0286 3.8258 3.8258 8.2505 8.2505 8.3343 8.3343 8.8514 8.8514 10.3185 10.3185 10.3929 10.3929 k = 0.2313 0.2313 0.2313 ( 2358 PWs) bands (ev): -20.4641 -20.4641 -7.1307 -7.1307 -5.1511 -5.1511 -5.1137 -5.1137 0.6644 0.6644 0.6767 0.6767 1.0170 1.0170 1.0239 1.0239 1.0296 1.0296 3.8814 3.8814 8.2023 8.2023 8.2837 8.2837 8.8606 8.8606 10.3344 10.3344 10.4151 10.4151 k = 0.2388 0.2388 0.2388 ( 2359 PWs) bands (ev): -20.4612 -20.4612 -7.1384 -7.1384 -5.1611 -5.1611 -5.1244 -5.1244 0.6644 0.6644 0.6778 0.6778 1.0161 1.0161 1.0254 1.0254 1.0308 1.0308 3.9351 3.9351 8.1497 8.1497 8.2283 8.2283 8.8779 8.8779 10.3584 10.3584 10.4459 10.4459 k = 0.2463 0.2463 0.2463 ( 2359 PWs) bands (ev): -20.4583 -20.4583 -7.1460 -7.1460 -5.1710 -5.1710 -5.1350 -5.1350 0.6645 0.6645 0.6789 0.6789 1.0152 1.0152 1.0270 1.0270 1.0321 1.0321 3.9871 3.9871 8.0931 8.0931 8.1686 8.1686 8.9027 8.9027 10.3901 10.3901 10.4847 10.4847 k = 0.2537 0.2537 0.2537 ( 2356 PWs) bands (ev): -20.4555 -20.4555 -7.1535 -7.1535 -5.1807 -5.1807 -5.1456 -5.1456 0.6646 0.6646 0.6800 0.6800 1.0143 1.0143 1.0286 1.0286 1.0335 1.0335 4.0373 4.0373 8.0332 8.0332 8.1054 8.1054 8.9345 8.9345 10.4288 10.4288 10.5310 10.5310 k = 0.2612 0.2612 0.2612 ( 2356 PWs) bands (ev): -20.4526 -20.4526 -7.1609 -7.1609 -5.1901 -5.1901 -5.1560 -5.1560 0.6648 0.6648 0.6811 0.6811 1.0134 1.0134 1.0302 1.0302 1.0348 1.0348 4.0858 4.0858 7.9707 7.9707 8.0395 8.0395 8.9721 8.9721 10.4742 10.4742 10.5841 10.5841 k = 0.2687 0.2687 0.2687 ( 2350 PWs) bands (ev): -20.4497 -20.4497 -7.1683 -7.1683 -5.1993 -5.1993 -5.1664 -5.1664 0.6651 0.6651 0.6822 0.6822 1.0126 1.0126 1.0319 1.0319 1.0363 1.0363 4.1328 4.1328 7.9061 7.9061 7.9716 7.9716 9.0144 9.0144 10.5257 10.5257 10.6434 10.6434 k = 0.2761 0.2761 0.2761 ( 2356 PWs) bands (ev): -20.4469 -20.4469 -7.1755 -7.1755 -5.2082 -5.2082 -5.1766 -5.1766 0.6654 0.6654 0.6833 0.6833 1.0119 1.0119 1.0336 1.0336 1.0377 1.0377 4.1784 4.1784 7.8399 7.8399 7.9021 7.9021 9.0596 9.0596 10.5828 10.5828 10.7086 10.7086 k = 0.2836 0.2836 0.2836 ( 2356 PWs) bands (ev): -20.4441 -20.4441 -7.1825 -7.1825 -5.2169 -5.2169 -5.1867 -5.1867 0.6658 0.6658 0.6843 0.6843 1.0112 1.0112 1.0353 1.0353 1.0392 1.0392 4.2230 4.2230 7.7729 7.7729 7.8318 7.8318 9.1057 9.1057 10.6449 10.6449 10.7790 10.7790 k = 0.2910 0.2910 0.2910 ( 2359 PWs) bands (ev): -20.4413 -20.4413 -7.1895 -7.1895 -5.2254 -5.2254 -5.1965 -5.1965 0.6663 0.6663 0.6854 0.6854 1.0106 1.0106 1.0370 1.0370 1.0407 1.0407 4.2666 4.2666 7.7053 7.7053 7.7610 7.7610 9.1501 9.1501 10.7114 10.7114 10.8542 10.8542 k = 0.2985 0.2985 0.2985 ( 2353 PWs) bands (ev): -20.4386 -20.4386 -7.1963 -7.1963 -5.2335 -5.2335 -5.2062 -5.2062 0.6669 0.6669 0.6864 0.6864 1.0102 1.0102 1.0388 1.0388 1.0422 1.0422 4.3097 4.3097 7.6376 7.6376 7.6902 7.6902 9.1893 9.1893 10.7816 10.7816 10.9340 10.9340 k = 0.3060 0.3060 0.3060 ( 2365 PWs) bands (ev): -20.4359 -20.4359 -7.2029 -7.2029 -5.2415 -5.2415 -5.2157 -5.2157 0.6676 0.6676 0.6874 0.6874 1.0098 1.0098 1.0406 1.0406 1.0436 1.0436 4.3524 4.3524 7.5702 7.5702 7.6198 7.6198 9.2192 9.2192 10.8543 10.8543 11.0179 11.0179 k = 0.3134 0.3134 0.3134 ( 2365 PWs) bands (ev): -20.4332 -20.4332 -7.2094 -7.2094 -5.2491 -5.2491 -5.2249 -5.2249 0.6685 0.6685 0.6884 0.6884 1.0096 1.0096 1.0424 1.0424 1.0452 1.0452 4.3952 4.3952 7.5034 7.5034 7.5502 7.5502 9.2351 9.2351 10.9277 10.9277 11.1056 11.1056 k = 0.3209 0.3209 0.3209 ( 2359 PWs) bands (ev): -20.4306 -20.4306 -7.2157 -7.2157 -5.2565 -5.2565 -5.2339 -5.2339 0.6695 0.6695 0.6894 0.6894 1.0096 1.0096 1.0442 1.0442 1.0467 1.0467 4.4382 4.4382 7.4376 7.4376 7.4817 7.4817 9.2324 9.2324 10.9980 10.9980 11.1969 11.1969 k = 0.3284 0.3284 0.3284 ( 2365 PWs) bands (ev): -20.4281 -20.4281 -7.2218 -7.2218 -5.2636 -5.2636 -5.2427 -5.2427 0.6706 0.6706 0.6904 0.6904 1.0096 1.0096 1.0460 1.0460 1.0482 1.0482 4.4819 4.4819 7.3729 7.3729 7.4145 7.4145 9.2073 9.2073 11.0588 11.0588 11.2916 11.2916 k = 0.3358 0.3358 0.3358 ( 2365 PWs) bands (ev): -20.4256 -20.4256 -7.2277 -7.2277 -5.2705 -5.2705 -5.2511 -5.2511 0.6719 0.6719 0.6914 0.6914 1.0098 1.0098 1.0478 1.0478 1.0497 1.0497 4.5263 4.5263 7.3098 7.3098 7.3488 7.3488 9.1579 9.1579 11.1074 11.1074 11.3360 11.3360 k = 0.3433 0.3433 0.3433 ( 2362 PWs) bands (ev): -20.4233 -20.4233 -7.2334 -7.2334 -5.2771 -5.2771 -5.2593 -5.2593 0.6733 0.6733 0.6923 0.6923 1.0100 1.0100 1.0497 1.0497 1.0512 1.0512 4.5720 4.5720 7.2482 7.2482 7.2849 7.2849 9.0848 9.0848 11.1541 11.1541 11.4031 11.4031 k = 0.3507 0.3507 0.3507 ( 2362 PWs) bands (ev): -20.4209 -20.4209 -7.2388 -7.2388 -5.2834 -5.2834 -5.2672 -5.2672 0.6748 0.6748 0.6932 0.6932 1.0104 1.0104 1.0515 1.0515 1.0528 1.0528 4.6190 4.6190 7.1885 7.1885 7.2230 7.2230 8.9907 8.9907 11.2115 11.2115 11.4904 11.4904 k = 0.3582 0.3582 0.3582 ( 2368 PWs) bands (ev): -20.4187 -20.4187 -7.2441 -7.2441 -5.2895 -5.2895 -5.2747 -5.2747 0.6764 0.6764 0.6941 0.6941 1.0109 1.0109 1.0533 1.0533 1.0543 1.0543 4.6677 4.6677 7.1309 7.1309 7.1632 7.1632 8.8793 8.8793 11.2838 11.2838 11.5894 11.5894 k = 0.3657 0.3657 0.3657 ( 2368 PWs) bands (ev): -20.4165 -20.4165 -7.2492 -7.2492 -5.2952 -5.2952 -5.2820 -5.2820 0.6782 0.6782 0.6950 0.6950 1.0114 1.0114 1.0550 1.0550 1.0558 1.0558 4.7183 4.7183 7.0754 7.0754 7.1057 7.1057 8.7548 8.7548 11.3702 11.3702 11.6963 11.6963 k = 0.3731 0.3731 0.3731 ( 2368 PWs) bands (ev): -20.4145 -20.4145 -7.2540 -7.2540 -5.3007 -5.3007 -5.2889 -5.2889 0.6800 0.6800 0.6958 0.6958 1.0121 1.0121 1.0568 1.0568 1.0573 1.0573 4.7709 4.7709 7.0223 7.0223 7.0507 7.0507 8.6208 8.6208 11.4680 11.4680 11.8097 11.8097 k = 0.3806 0.3806 0.3806 ( 2365 PWs) bands (ev): -20.4125 -20.4125 -7.2586 -7.2586 -5.3060 -5.3060 -5.2954 -5.2954 0.6819 0.6819 0.6966 0.6966 1.0128 1.0128 1.0585 1.0585 1.0588 1.0588 4.8258 4.8258 6.9715 6.9715 6.9982 6.9982 8.4801 8.4801 11.5742 11.5742 11.9288 11.9288 k = 0.3881 0.3881 0.3881 ( 2365 PWs) bands (ev): -20.4106 -20.4106 -7.2629 -7.2629 -5.3109 -5.3109 -5.3016 -5.3016 0.6838 0.6838 0.6974 0.6974 1.0135 1.0135 1.0602 1.0602 1.0603 1.0603 4.8832 4.8832 6.9234 6.9234 6.9483 6.9483 8.3353 8.3353 11.6863 11.6863 12.0534 12.0534 k = 0.3955 0.3955 0.3955 ( 2371 PWs) bands (ev): -20.4089 -20.4089 -7.2670 -7.2670 -5.3155 -5.3155 -5.3075 -5.3075 0.6857 0.6857 0.6981 0.6981 1.0142 1.0142 1.0618 1.0618 1.0618 1.0618 4.9431 4.9431 6.8779 6.8779 6.9013 6.9013 8.1883 8.1883 11.8019 11.8019 12.1829 12.1829 k = 0.4030 0.4030 0.4030 ( 2365 PWs) bands (ev): -20.4072 -20.4072 -7.2708 -7.2708 -5.3199 -5.3199 -5.3129 -5.3129 0.6877 0.6877 0.6988 0.6988 1.0151 1.0151 1.0632 1.0632 1.0633 1.0633 5.0057 5.0057 6.8352 6.8352 6.8571 6.8571 8.0403 8.0403 11.9192 11.9192 12.3169 12.3169 k = 0.4104 0.4104 0.4104 ( 2365 PWs) bands (ev): -20.4056 -20.4056 -7.2744 -7.2744 -5.3240 -5.3240 -5.3180 -5.3180 0.6896 0.6896 0.6994 0.6994 1.0158 1.0158 1.0646 1.0646 1.0648 1.0648 5.0710 5.0710 6.7953 6.7953 6.8159 6.8159 7.8928 7.8928 12.0369 12.0369 12.4544 12.4544 k = 0.4179 0.4179 0.4179 ( 2359 PWs) bands (ev): -20.4042 -20.4042 -7.2777 -7.2777 -5.3277 -5.3277 -5.3227 -5.3227 0.6916 0.6916 0.7000 0.7000 1.0166 1.0166 1.0660 1.0660 1.0662 1.0662 5.1392 5.1392 6.7583 6.7583 6.7776 6.7776 7.7465 7.7465 12.1539 12.1539 12.5945 12.5945 k = 0.4254 0.4254 0.4254 ( 2359 PWs) bands (ev): -20.4029 -20.4029 -7.2807 -7.2807 -5.3312 -5.3312 -5.3271 -5.3271 0.6934 0.6934 0.7006 0.7006 1.0174 1.0174 1.0673 1.0673 1.0675 1.0675 5.2100 5.2100 6.7244 6.7244 6.7425 6.7425 7.6023 7.6023 12.2693 12.2693 12.7357 12.7357 k = 0.4328 0.4328 0.4328 ( 2359 PWs) bands (ev): -20.4016 -20.4016 -7.2835 -7.2835 -5.3343 -5.3343 -5.3310 -5.3310 0.6951 0.6951 0.7011 0.7011 1.0181 1.0181 1.0685 1.0685 1.0687 1.0687 5.2836 5.2836 6.6934 6.6934 6.7106 6.7106 7.4610 7.4610 12.3822 12.3822 12.8609 12.8765 k = 0.4403 0.4403 0.4403 ( 2347 PWs) bands (ev): -20.4006 -20.4006 -7.2859 -7.2859 -5.3371 -5.3371 -5.3345 -5.3345 0.6967 0.6967 0.7016 0.7016 1.0188 1.0188 1.0697 1.0697 1.0699 1.0699 5.3595 5.3595 6.6656 6.6656 6.6818 6.6818 7.3232 7.3232 12.4919 12.4919 12.9824 12.9824 k = 0.4478 0.4478 0.4478 ( 2353 PWs) bands (ev): -20.3996 -20.3996 -7.2881 -7.2881 -5.3396 -5.3396 -5.3376 -5.3376 0.6982 0.6982 0.7020 0.7020 1.0194 1.0194 1.0707 1.0707 1.0708 1.0708 5.4375 5.4375 6.6410 6.6410 6.6564 6.6564 7.1899 7.1899 12.5972 12.5972 13.1033 13.1033 k = 0.4552 0.4552 0.4552 ( 2353 PWs) bands (ev): -20.3987 -20.3987 -7.2900 -7.2900 -5.3418 -5.3418 -5.3403 -5.3403 0.6995 0.6995 0.7024 0.7024 1.0200 1.0200 1.0716 1.0716 1.0717 1.0717 5.5169 5.5169 6.6195 6.6195 6.6342 6.6342 7.0619 7.0619 12.6967 12.6967 13.2229 13.2229 k = 0.4627 0.4627 0.4627 ( 2347 PWs) bands (ev): -20.3980 -20.3980 -7.2917 -7.2917 -5.3436 -5.3436 -5.3426 -5.3426 0.7007 0.7007 0.7027 0.7027 1.0205 1.0205 1.0724 1.0724 1.0725 1.0725 5.5968 5.5968 6.6012 6.6012 6.6154 6.6154 6.9405 6.9405 12.7887 12.7887 13.3399 13.3399 k = 0.4701 0.4701 0.4701 ( 2341 PWs) bands (ev): -20.3974 -20.3974 -7.2930 -7.2930 -5.3452 -5.3452 -5.3445 -5.3445 0.7016 0.7016 0.7030 0.7030 1.0209 1.0209 1.0731 1.0731 1.0732 1.0732 5.6751 5.6751 6.5862 6.5862 6.6000 6.6000 6.8279 6.8279 12.8707 12.8707 13.4521 13.4521 k = 0.4776 0.4776 0.4776 ( 2329 PWs) bands (ev): -20.3970 -20.3970 -7.2940 -7.2940 -5.3464 -5.3464 -5.3460 -5.3460 0.7024 0.7024 0.7032 0.7032 1.0213 1.0213 1.0736 1.0736 1.0737 1.0737 5.7490 5.7490 6.5744 6.5744 6.5879 6.5879 6.7275 6.7275 12.9399 12.9399 13.5562 13.5962 k = 0.4851 0.4851 0.4851 ( 2320 PWs) bands (ev): -20.3967 -20.3967 -7.2948 -7.2948 -5.3472 -5.3472 -5.3470 -5.3470 0.7030 0.7030 0.7034 0.7034 1.0215 1.0215 1.0741 1.0741 1.0741 1.0741 5.8129 5.8129 6.5656 6.5656 6.5793 6.5793 6.6448 6.6448 12.9928 12.9928 13.6458 13.6458 k = 0.4925 0.4925 0.4925 ( 2320 PWs) bands (ev): -20.3965 -20.3965 -7.2952 -7.2952 -5.3477 -5.3477 -5.3477 -5.3477 0.7034 0.7034 0.7035 0.7035 1.0217 1.0217 1.0743 1.0743 1.0743 1.0743 5.8583 5.8583 6.5587 6.5587 6.5742 6.5742 6.5896 6.5896 13.0263 13.0263 13.7098 13.7098 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -20.3964 -20.3964 -7.2954 -7.2954 -5.3479 -5.3479 -5.3479 -5.3479 0.7035 0.7035 0.7035 0.7035 1.0217 1.0217 1.0744 1.0744 1.0744 1.0744 5.8751 5.8751 6.5535 6.5535 6.5724 6.5724 6.5724 6.5724 13.0378 13.0378 13.7337 13.7337 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -20.3964 -20.3964 -7.2954 -7.2954 -5.3479 -5.3479 -5.3479 -5.3479 0.7035 0.7035 0.7035 0.7035 1.0217 1.0217 1.0744 1.0744 1.0744 1.0744 5.8751 5.8751 6.5535 6.5535 6.5724 6.5724 6.5724 6.5724 13.0378 13.0378 13.7337 13.7337 k = 0.4909 0.5000 0.4909 ( 2320 PWs) bands (ev): -20.3965 -20.3965 -7.2952 -7.2952 -5.3479 -5.3479 -5.3475 -5.3475 0.7034 0.7034 0.7035 0.7035 1.0217 1.0217 1.0743 1.0743 1.0743 1.0743 5.8585 5.8585 6.5588 6.5588 6.5742 6.5742 6.5892 6.5892 13.0264 13.0264 13.7052 13.7052 k = 0.4818 0.5000 0.4818 ( 2320 PWs) bands (ev): -20.3967 -20.3967 -7.2948 -7.2948 -5.3478 -5.3478 -5.3464 -5.3464 0.7031 0.7031 0.7034 0.7034 1.0215 1.0215 1.0740 1.0740 1.0742 1.0742 5.8134 5.8134 6.5659 6.5659 6.5797 6.5797 6.6433 6.6433 12.9926 12.9926 13.6298 13.6298 k = 0.4727 0.5000 0.4727 ( 2328 PWs) bands (ev): -20.3970 -20.3970 -7.2940 -7.2940 -5.3477 -5.3477 -5.3446 -5.3446 0.7025 0.7025 0.7032 0.7032 1.0213 1.0213 1.0735 1.0735 1.0739 1.0739 5.7498 5.7498 6.5748 6.5748 6.5890 6.5890 6.7245 6.7245 12.9376 12.9376 13.5249 13.5249 k = 0.4636 0.5000 0.4636 ( 2340 PWs) bands (ev): -20.3974 -20.3974 -7.2930 -7.2930 -5.3476 -5.3476 -5.3421 -5.3421 0.7017 0.7017 0.7029 0.7029 1.0209 1.0209 1.0727 1.0727 1.0735 1.0735 5.6761 5.6761 6.5863 6.5863 6.6025 6.6025 6.8232 6.8232 12.8637 12.8637 13.4025 13.4025 k = 0.4545 0.5000 0.4545 ( 2348 PWs) bands (ev): -20.3980 -20.3980 -7.2917 -7.2917 -5.3475 -5.3475 -5.3389 -5.3389 0.7008 0.7008 0.7026 0.7026 1.0205 1.0205 1.0719 1.0719 1.0731 1.0731 5.5977 5.5977 6.6003 6.6003 6.6201 6.6201 6.9341 6.9341 12.7738 12.7738 13.2690 13.2690 k = 0.4455 0.5000 0.4455 ( 2348 PWs) bands (ev): -20.3987 -20.3987 -7.2901 -7.2901 -5.3473 -5.3473 -5.3350 -5.3350 0.6997 0.6997 0.7023 0.7023 1.0200 1.0200 1.0708 1.0708 1.0725 1.0725 5.5176 5.5176 6.6170 6.6170 6.6419 6.6419 7.0536 7.0536 12.6709 12.6709 13.1283 13.1283 k = 0.4364 0.5000 0.4364 ( 2354 PWs) bands (ev): -20.3995 -20.3995 -7.2883 -7.2883 -5.3471 -5.3471 -5.3303 -5.3303 0.6984 0.6984 0.7019 0.7019 1.0194 1.0194 1.0696 1.0696 1.0719 1.0719 5.4378 5.4378 6.6364 6.6364 6.6675 6.6675 7.1801 7.1801 12.5581 12.5581 12.9828 12.9828 k = 0.4273 0.5000 0.4273 ( 2360 PWs) bands (ev): -20.4005 -20.4005 -7.2862 -7.2862 -5.3469 -5.3469 -5.3250 -5.3250 0.6970 0.6970 0.7013 0.7013 1.0188 1.0188 1.0682 1.0682 1.0712 1.0712 5.3593 5.3593 6.6585 6.6585 6.6966 6.6966 7.3122 7.3122 12.4377 12.4377 12.8345 12.8345 k = 0.4182 0.5000 0.4182 ( 2360 PWs) bands (ev): -20.4016 -20.4016 -7.2838 -7.2838 -5.3466 -5.3466 -5.3190 -5.3190 0.6954 0.6954 0.7008 0.7008 1.0181 1.0181 1.0667 1.0667 1.0705 1.0705 5.2828 5.2828 6.6834 6.6834 6.7291 6.7291 7.4493 7.4493 12.3120 12.3120 12.6850 12.6850 k = 0.4091 0.5000 0.4091 ( 2356 PWs) bands (ev): -20.4027 -20.4027 -7.2812 -7.2812 -5.3463 -5.3463 -5.3123 -5.3123 0.6937 0.6937 0.7003 0.7003 1.0174 1.0174 1.0651 1.0651 1.0697 1.0697 5.2089 5.2089 6.7111 6.7111 6.7645 6.7645 7.5906 7.5906 12.1823 12.1823 12.5356 12.5356 k = 0.4000 0.5000 0.4000 ( 2360 PWs) bands (ev): -20.4040 -20.4040 -7.2783 -7.2783 -5.3459 -5.3459 -5.3050 -5.3050 0.6919 0.6919 0.6997 0.6997 1.0166 1.0166 1.0633 1.0633 1.0688 1.0688 5.1377 5.1377 6.7416 6.7416 6.8026 6.8026 7.7360 7.7360 12.0500 12.0500 12.3874 12.3874 k = 0.3909 0.5000 0.3909 ( 2358 PWs) bands (ev): -20.4054 -20.4054 -7.2752 -7.2752 -5.3455 -5.3455 -5.2971 -5.2971 0.6900 0.6900 0.6990 0.6990 1.0158 1.0158 1.0615 1.0615 1.0680 1.0680 5.0696 5.0696 6.7748 6.7748 6.8429 6.8429 7.8850 7.8850 11.9163 11.9163 12.2413 12.2413 k = 0.3818 0.5000 0.3818 ( 2362 PWs) bands (ev): -20.4069 -20.4069 -7.2720 -7.2720 -5.3451 -5.3451 -5.2885 -5.2885 0.6880 0.6880 0.6983 0.6983 1.0150 1.0150 1.0595 1.0595 1.0670 1.0670 5.0045 5.0045 6.8107 6.8107 6.8849 6.8849 8.0373 8.0373 11.7824 11.7824 12.0977 12.0977 k = 0.3727 0.5000 0.3727 ( 2362 PWs) bands (ev): -20.4085 -20.4085 -7.2685 -7.2685 -5.3446 -5.3446 -5.2793 -5.2793 0.6860 0.6860 0.6976 0.6976 1.0142 1.0142 1.0574 1.0574 1.0661 1.0661 4.9427 4.9427 6.8494 6.8494 6.9282 6.9282 8.1928 8.1928 11.6493 11.6493 11.9573 11.9573 k = 0.3636 0.5000 0.3636 ( 2366 PWs) bands (ev): -20.4102 -20.4102 -7.2648 -7.2648 -5.3440 -5.3440 -5.2696 -5.2696 0.6839 0.6839 0.6968 0.6968 1.0133 1.0133 1.0552 1.0552 1.0652 1.0652 4.8841 4.8841 6.8907 6.8907 6.9721 6.9721 8.3511 8.3511 11.5183 11.5183 11.8201 11.8201 k = 0.3545 0.5000 0.3545 ( 2372 PWs) bands (ev): -20.4119 -20.4119 -7.2610 -7.2610 -5.3434 -5.3434 -5.2593 -5.2593 0.6818 0.6818 0.6961 0.6961 1.0125 1.0125 1.0530 1.0530 1.0642 1.0642 4.8289 4.8289 6.9347 6.9347 7.0159 7.0159 8.5120 8.5120 11.3906 11.3906 11.6863 11.6863 k = 0.3455 0.5000 0.3455 ( 2376 PWs) bands (ev): -20.4138 -20.4138 -7.2570 -7.2570 -5.3427 -5.3427 -5.2484 -5.2484 0.6798 0.6798 0.6952 0.6952 1.0117 1.0117 1.0508 1.0508 1.0632 1.0632 4.7769 4.7769 6.9813 6.9813 7.0589 7.0589 8.6752 8.6752 11.2676 11.2676 11.5560 11.5560 k = 0.3364 0.5000 0.3364 ( 2376 PWs) bands (ev): -20.4157 -20.4157 -7.2529 -7.2529 -5.3420 -5.3420 -5.2370 -5.2370 0.6778 0.6778 0.6944 0.6944 1.0109 1.0109 1.0485 1.0485 1.0622 1.0622 4.7283 4.7283 7.0304 7.0304 7.1001 7.1001 8.8403 8.8403 11.1504 11.1504 11.4292 11.4292 k = 0.3273 0.5000 0.3273 ( 2372 PWs) bands (ev): -20.4177 -20.4177 -7.2486 -7.2486 -5.3412 -5.3412 -5.2252 -5.2252 0.6758 0.6758 0.6936 0.6936 1.0103 1.0103 1.0462 1.0462 1.0613 1.0613 4.6829 4.6829 7.0820 7.0820 7.1387 7.1387 9.0070 9.0070 11.0405 11.0405 11.3061 11.3061 k = 0.3182 0.5000 0.3182 ( 2372 PWs) bands (ev): -20.4197 -20.4197 -7.2443 -7.2443 -5.3404 -5.3404 -5.2129 -5.2129 0.6739 0.6739 0.6928 0.6928 1.0096 1.0096 1.0439 1.0439 1.0603 1.0603 4.6408 4.6408 7.1359 7.1359 7.1737 7.1737 9.1748 9.1748 10.9389 10.9389 11.1869 11.1869 k = 0.3091 0.5000 0.3091 ( 2368 PWs) bands (ev): -20.4218 -20.4218 -7.2399 -7.2399 -5.3394 -5.3394 -5.2002 -5.2002 0.6721 0.6721 0.6920 0.6920 1.0091 1.0091 1.0416 1.0416 1.0594 1.0594 4.6020 4.6020 7.1909 7.1909 7.2052 7.2052 9.3429 9.3429 10.8466 10.8466 11.0721 11.0721 k = 0.3000 0.5000 0.3000 ( 2372 PWs) bands (ev): -20.4240 -20.4240 -7.2354 -7.2354 -5.3384 -5.3384 -5.1871 -5.1871 0.6704 0.6704 0.6912 0.6912 1.0087 1.0087 1.0394 1.0394 1.0584 1.0584 4.5663 4.5663 7.2255 7.2255 7.2534 7.2534 9.5105 9.5105 10.7637 10.7637 10.9629 10.9629 k = 0.2909 0.5000 0.2909 ( 2372 PWs) bands (ev): -20.4262 -20.4262 -7.2309 -7.2309 -5.3373 -5.3373 -5.1736 -5.1736 0.6688 0.6688 0.6904 0.6904 1.0084 1.0084 1.0371 1.0371 1.0575 1.0575 4.5337 4.5337 7.2430 7.2430 7.3140 7.3140 9.6763 9.6763 10.6890 10.6890 10.8620 10.8620 k = 0.2818 0.5000 0.2818 ( 2370 PWs) bands (ev): -20.4284 -20.4284 -7.2264 -7.2264 -5.3361 -5.3361 -5.1598 -5.1598 0.6673 0.6673 0.6896 0.6896 1.0082 1.0082 1.0350 1.0350 1.0566 1.0566 4.5042 4.5042 7.2520 7.2520 7.3773 7.3773 9.8385 9.8385 10.6182 10.6182 10.7748 10.7748 k = 0.2727 0.5000 0.2727 ( 2366 PWs) bands (ev): -20.4307 -20.4307 -7.2218 -7.2218 -5.3349 -5.3349 -5.1458 -5.1458 0.6660 0.6660 0.6889 0.6889 1.0081 1.0081 1.0328 1.0328 1.0557 1.0557 4.4777 4.4777 7.2522 7.2522 7.4430 7.4430 9.9940 9.9940 10.5441 10.5441 10.7101 10.7101 k = 0.2636 0.5000 0.2636 ( 2366 PWs) bands (ev): -20.4329 -20.4329 -7.2173 -7.2173 -5.3336 -5.3336 -5.1315 -5.1315 0.6648 0.6648 0.6882 0.6882 1.0081 1.0081 1.0308 1.0308 1.0549 1.0549 4.4542 4.4542 7.2432 7.2432 7.5107 7.5107 10.1374 10.1374 10.4643 10.4643 10.6730 10.6730 k = 0.2545 0.5000 0.2545 ( 2360 PWs) bands (ev): -20.4352 -20.4352 -7.2128 -7.2128 -5.3322 -5.3322 -5.1170 -5.1170 0.6637 0.6637 0.6875 0.6875 1.0083 1.0083 1.0288 1.0288 1.0541 1.0541 4.4334 4.4334 7.2248 7.2248 7.5805 7.5805 10.2506 10.2506 10.3948 10.3948 10.6608 10.6608 k = 0.2455 0.5000 0.2455 ( 2360 PWs) bands (ev): -20.4375 -20.4375 -7.2083 -7.2083 -5.3307 -5.3307 -5.1024 -5.1024 0.6628 0.6628 0.6869 0.6869 1.0087 1.0087 1.0269 1.0269 1.0533 1.0533 4.4154 4.4154 7.1972 7.1972 7.6522 7.6522 10.2459 10.2459 10.4206 10.4206 10.6696 10.6696 k = 0.2364 0.5000 0.2364 ( 2368 PWs) bands (ev): -20.4398 -20.4398 -7.2039 -7.2039 -5.3291 -5.3291 -5.0876 -5.0876 0.6620 0.6620 0.6863 0.6863 1.0091 1.0091 1.0251 1.0251 1.0525 1.0525 4.4001 4.4001 7.1610 7.1610 7.7257 7.7257 10.1668 10.1668 10.4934 10.4934 10.6965 10.6965 k = 0.2273 0.5000 0.2273 ( 2364 PWs) bands (ev): -20.4421 -20.4421 -7.1995 -7.1995 -5.3274 -5.3274 -5.0728 -5.0728 0.6614 0.6614 0.6857 0.6857 1.0097 1.0097 1.0234 1.0234 1.0517 1.0517 4.3874 4.3874 7.1168 7.1168 7.8009 7.8009 10.0802 10.0802 10.5421 10.5421 10.7393 10.7393 k = 0.2182 0.5000 0.2182 ( 2360 PWs) bands (ev): -20.4443 -20.4443 -7.1953 -7.1953 -5.3257 -5.3257 -5.0580 -5.0580 0.6609 0.6609 0.6852 0.6852 1.0104 1.0104 1.0218 1.0218 1.0510 1.0510 4.3770 4.3770 7.0657 7.0657 7.8777 7.8777 9.9939 9.9939 10.5592 10.5592 10.7957 10.7957 k = 0.2091 0.5000 0.2091 ( 2360 PWs) bands (ev): -20.4466 -20.4466 -7.1911 -7.1911 -5.3239 -5.3239 -5.0433 -5.0433 0.6605 0.6605 0.6848 0.6848 1.0112 1.0112 1.0204 1.0204 1.0503 1.0503 4.3690 4.3690 7.0087 7.0087 7.9560 7.9560 9.9094 9.9094 10.5475 10.5475 10.8647 10.8647 k = 0.2000 0.5000 0.2000 ( 2360 PWs) bands (ev): -20.4488 -20.4488 -7.1871 -7.1871 -5.3221 -5.3221 -5.0286 -5.0286 0.6603 0.6603 0.6844 0.6844 1.0122 1.0122 1.0191 1.0191 1.0496 1.0496 4.3632 4.3632 6.9469 6.9469 8.0355 8.0355 9.8273 9.8273 10.5131 10.5131 10.9453 10.9453 k = 0.1909 0.5000 0.1909 ( 2368 PWs) bands (ev): -20.4509 -20.4509 -7.1832 -7.1832 -5.3202 -5.3202 -5.0141 -5.0141 0.6601 0.6601 0.6841 0.6841 1.0130 1.0130 1.0180 1.0180 1.0490 1.0490 4.3595 4.3595 6.8816 6.8816 8.1162 8.1162 9.7480 9.7480 10.4627 10.4627 11.0361 11.0361 k = 0.1818 0.5000 0.1818 ( 2368 PWs) bands (ev): -20.4530 -20.4530 -7.1794 -7.1794 -5.3183 -5.3183 -4.9998 -4.9998 0.6600 0.6600 0.6839 0.6839 1.0137 1.0137 1.0174 1.0174 1.0484 1.0484 4.3577 4.3577 6.8136 6.8136 8.1978 8.1978 9.6717 9.6717 10.4017 10.4017 11.1357 11.1357 k = 0.1727 0.5000 0.1727 ( 2352 PWs) bands (ev): -20.4551 -20.4551 -7.1758 -7.1758 -5.3163 -5.3163 -4.9857 -4.9857 0.6601 0.6601 0.6838 0.6838 1.0139 1.0139 1.0177 1.0177 1.0478 1.0478 4.3577 4.3577 6.7440 6.7440 8.2801 8.2801 9.5985 9.5985 10.3341 10.3341 11.2429 11.2429 k = 0.1636 0.5000 0.1636 ( 2350 PWs) bands (ev): -20.4571 -20.4571 -7.1724 -7.1724 -5.3143 -5.3143 -4.9719 -4.9719 0.6602 0.6602 0.6838 0.6838 1.0134 1.0134 1.0186 1.0186 1.0473 1.0473 4.3593 4.3593 6.6738 6.6738 8.3628 8.3628 9.5286 9.5286 10.2627 10.2627 11.3562 11.3562 k = 0.1545 0.5000 0.1545 ( 2366 PWs) bands (ev): -20.4590 -20.4590 -7.1691 -7.1691 -5.3123 -5.3123 -4.9586 -4.9586 0.6603 0.6603 0.6838 0.6838 1.0127 1.0127 1.0199 1.0199 1.0468 1.0468 4.3624 4.3624 6.6037 6.6037 8.4458 8.4458 9.4619 9.4619 10.1895 10.1895 11.4745 11.4745 k = 0.1455 0.5000 0.1455 ( 2370 PWs) bands (ev): -20.4609 -20.4609 -7.1660 -7.1660 -5.3103 -5.3103 -4.9456 -4.9456 0.6604 0.6604 0.6839 0.6839 1.0120 1.0120 1.0214 1.0214 1.0463 1.0463 4.3667 4.3667 6.5344 6.5344 8.5286 8.5286 9.3987 9.3987 10.1160 10.1160 11.5963 11.5963 k = 0.1364 0.5000 0.1364 ( 2366 PWs) bands (ev): -20.4627 -20.4627 -7.1630 -7.1630 -5.3083 -5.3083 -4.9331 -4.9331 0.6606 0.6606 0.6841 0.6841 1.0115 1.0115 1.0231 1.0231 1.0458 1.0458 4.3722 4.3722 6.4667 6.4667 8.6110 8.6110 9.3390 9.3390 10.0434 10.0434 11.7204 11.7204 k = 0.1273 0.5000 0.1273 ( 2358 PWs) bands (ev): -20.4643 -20.4643 -7.1603 -7.1603 -5.3064 -5.3064 -4.9211 -4.9211 0.6608 0.6608 0.6844 0.6844 1.0110 1.0110 1.0247 1.0247 1.0454 1.0454 4.3786 4.3786 6.4011 6.4011 8.6926 8.6926 9.2829 9.2829 9.9724 9.9724 11.8455 11.8455 k = 0.1182 0.5000 0.1182 ( 2362 PWs) bands (ev): -20.4659 -20.4659 -7.1577 -7.1577 -5.3045 -5.3045 -4.9096 -4.9096 0.6609 0.6609 0.6847 0.6847 1.0105 1.0105 1.0264 1.0264 1.0451 1.0451 4.3857 4.3857 6.3380 6.3380 8.7728 8.7728 9.2304 9.2304 9.9039 9.9039 11.9703 11.9703 k = 0.1091 0.5000 0.1091 ( 2362 PWs) bands (ev): -20.4674 -20.4674 -7.1553 -7.1553 -5.3026 -5.3026 -4.8988 -4.8988 0.6611 0.6611 0.6851 0.6851 1.0101 1.0101 1.0281 1.0281 1.0447 1.0447 4.3933 4.3933 6.2780 6.2780 8.8511 8.8511 9.1816 9.1816 9.8384 9.8384 12.0932 12.0932 k = 0.1000 0.5000 0.1000 ( 2348 PWs) bands (ev): -20.4689 -20.4689 -7.1531 -7.1531 -5.3009 -5.3009 -4.8887 -4.8887 0.6613 0.6613 0.6856 0.6856 1.0098 1.0098 1.0298 1.0298 1.0444 1.0444 4.4013 4.4013 6.2215 6.2215 8.9268 8.9268 9.1369 9.1369 9.7764 9.7764 12.2129 12.2129 k = 0.0909 0.5000 0.0909 ( 2356 PWs) bands (ev): -20.4701 -20.4701 -7.1511 -7.1511 -5.2992 -5.2992 -4.8793 -4.8793 0.6614 0.6614 0.6860 0.6860 1.0095 1.0095 1.0314 1.0314 1.0441 1.0441 4.4095 4.4095 6.1688 6.1688 8.9984 8.9984 9.0971 9.0971 9.7185 9.7185 12.3276 12.3276 k = 0.0818 0.5000 0.0818 ( 2356 PWs) bands (ev): -20.4713 -20.4713 -7.1493 -7.1493 -5.2976 -5.2976 -4.8706 -4.8706 0.6615 0.6615 0.6866 0.6866 1.0093 1.0093 1.0329 1.0329 1.0439 1.0439 4.4176 4.4176 6.1202 6.1202 9.0447 9.0447 9.0828 9.0828 9.6649 9.6649 12.4359 12.4359 k = 0.0727 0.5000 0.0727 ( 2352 PWs) bands (ev): -20.4724 -20.4724 -7.1477 -7.1477 -5.2962 -5.2962 -4.8628 -4.8628 0.6616 0.6616 0.6871 0.6871 1.0091 1.0091 1.0344 1.0344 1.0437 1.0437 4.4254 4.4254 6.0760 6.0760 9.0197 9.0197 9.1392 9.1392 9.6163 9.6163 12.5363 12.5363 k = 0.0636 0.5000 0.0636 ( 2364 PWs) bands (ev): -20.4734 -20.4734 -7.1462 -7.1462 -5.2949 -5.2949 -4.8557 -4.8557 0.6616 0.6616 0.6875 0.6875 1.0090 1.0090 1.0357 1.0357 1.0435 1.0435 4.4329 4.4329 6.0364 6.0364 8.9909 8.9909 9.1981 9.1981 9.5728 9.5728 12.6272 12.6272 k = 0.0545 0.5000 0.0545 ( 2364 PWs) bands (ev): -20.4742 -20.4742 -7.1450 -7.1450 -5.2937 -5.2937 -4.8496 -4.8496 0.6616 0.6616 0.6880 0.6880 1.0089 1.0089 1.0368 1.0368 1.0434 1.0434 4.4397 4.4397 6.0018 6.0018 8.9653 8.9653 9.2514 9.2514 9.5351 9.5351 12.7075 12.7075 k = 0.0455 0.5000 0.0455 ( 2368 PWs) bands (ev): -20.4749 -20.4749 -7.1440 -7.1440 -5.2927 -5.2927 -4.8443 -4.8443 0.6616 0.6616 0.6884 0.6884 1.0088 1.0088 1.0378 1.0378 1.0433 1.0433 4.4458 4.4458 5.9721 5.9721 8.9434 8.9434 9.2976 9.2976 9.5036 9.5036 12.7762 12.7762 k = 0.0364 0.5000 0.0364 ( 2376 PWs) bands (ev): -20.4755 -20.4755 -7.1431 -7.1431 -5.2919 -5.2919 -4.8400 -4.8400 0.6616 0.6616 0.6887 0.6887 1.0087 1.0087 1.0386 1.0386 1.0432 1.0432 4.4510 4.4510 5.9476 5.9476 8.9254 8.9254 9.3352 9.3352 9.4792 9.4792 12.8325 12.8325 k = 0.0273 0.5000 0.0273 ( 2376 PWs) bands (ev): -20.4759 -20.4759 -7.1425 -7.1425 -5.2912 -5.2912 -4.8366 -4.8366 0.6617 0.6617 0.6890 0.6890 1.0087 1.0087 1.0392 1.0392 1.0432 1.0432 4.4551 4.4551 5.9285 5.9285 8.9114 8.9114 9.3624 9.3624 9.4630 9.4630 12.8763 12.8763 k = 0.0182 0.5000 0.0182 ( 2376 PWs) bands (ev): -20.4763 -20.4763 -7.1420 -7.1420 -5.2908 -5.2908 -4.8341 -4.8341 0.6617 0.6617 0.6892 0.6892 1.0086 1.0086 1.0397 1.0397 1.0432 1.0432 4.4582 4.4582 5.9147 5.9147 8.9013 8.9013 9.3777 9.3777 9.4559 9.4559 12.9075 12.9075 k = 0.0091 0.5000 0.0091 ( 2376 PWs) bands (ev): -20.4765 -20.4765 -7.1417 -7.1417 -5.2905 -5.2905 -4.8326 -4.8326 0.6617 0.6617 0.6893 0.6893 1.0086 1.0086 1.0399 1.0399 1.0432 1.0432 4.4600 4.4600 5.9064 5.9064 8.8953 8.8953 9.3833 9.3833 9.4554 9.4554 12.9261 12.9261 k = 0.0000 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4765 -20.4765 -7.1416 -7.1416 -5.2904 -5.2904 -4.8321 -4.8321 0.6617 0.6617 0.6894 0.6894 1.0087 1.0087 1.0401 1.0401 1.0433 1.0433 4.4607 4.4607 5.9037 5.9037 8.8933 8.8933 9.3844 9.3844 9.4560 9.4560 12.9323 12.9323 k = 0.5000 0.5000-0.0000 ( 2360 PWs) bands (ev): -20.4359 -20.4359 -7.2283 -7.2283 -5.4416 -5.4416 -4.9603 -4.9603 0.6497 0.6497 0.6654 0.6654 0.9924 0.9924 1.0005 1.0005 1.0565 1.0565 4.0408 4.0408 8.3951 8.3951 8.5956 8.5956 8.7460 8.7460 10.9459 10.9459 10.9984 10.9984 k = 0.5000 0.5000 0.0128 ( 2360 PWs) bands (ev): -20.4359 -20.4359 -7.2283 -7.2283 -5.4414 -5.4414 -4.9610 -4.9610 0.6498 0.6498 0.6655 0.6655 0.9924 0.9924 1.0007 1.0007 1.0566 1.0566 4.0422 4.0422 8.3897 8.3897 8.5891 8.5891 8.7503 8.7503 10.9519 10.9519 11.0057 11.0057 k = 0.5000 0.5000 0.0256 ( 2364 PWs) bands (ev): -20.4357 -20.4357 -7.2286 -7.2286 -5.4410 -5.4410 -4.9632 -4.9632 0.6501 0.6501 0.6657 0.6657 0.9926 0.9926 1.0010 1.0010 1.0566 1.0566 4.0462 4.0462 8.3735 8.3735 8.5696 8.5696 8.7631 8.7631 10.9697 10.9697 11.0275 11.0275 k = 0.5000 0.5000 0.0385 ( 2380 PWs) bands (ev): -20.4354 -20.4354 -7.2289 -7.2289 -5.4403 -5.4403 -4.9668 -4.9668 0.6504 0.6504 0.6660 0.6660 0.9928 0.9928 1.0015 1.0015 1.0568 1.0568 4.0529 4.0529 8.3473 8.3473 8.5381 8.5381 8.7845 8.7845 10.9988 10.9988 11.0629 11.0629 k = 0.5000 0.5000 0.0513 ( 2372 PWs) bands (ev): -20.4349 -20.4349 -7.2295 -7.2295 -5.4392 -5.4392 -4.9718 -4.9718 0.6511 0.6511 0.6666 0.6666 0.9931 0.9931 1.0024 1.0024 1.0570 1.0570 4.0623 4.0623 8.3117 8.3117 8.4957 8.4957 8.8144 8.8144 11.0384 11.0384 11.1107 11.1107 k = 0.5000 0.5000 0.0641 ( 2372 PWs) bands (ev): -20.4344 -20.4344 -7.2301 -7.2301 -5.4379 -5.4379 -4.9782 -4.9782 0.6519 0.6519 0.6672 0.6672 0.9936 0.9936 1.0034 1.0034 1.0572 1.0572 4.0743 4.0743 8.2678 8.2678 8.4438 8.4438 8.8526 8.8526 11.0874 11.0874 11.1693 11.1693 k = 0.5000 0.5000 0.0769 ( 2356 PWs) bands (ev): -20.4337 -20.4337 -7.2310 -7.2310 -5.4363 -5.4363 -4.9859 -4.9859 0.6529 0.6529 0.6681 0.6681 0.9942 0.9942 1.0047 1.0047 1.0576 1.0576 4.0891 4.0891 8.2168 8.2168 8.3838 8.3838 8.8990 8.8990 11.1447 11.1447 11.2356 11.2356 k = 0.5000 0.5000 0.0897 ( 2356 PWs) bands (ev): -20.4329 -20.4329 -7.2319 -7.2319 -5.4345 -5.4345 -4.9949 -4.9949 0.6539 0.6539 0.6690 0.6690 0.9948 0.9948 1.0062 1.0062 1.0579 1.0579 4.1066 4.1066 8.1597 8.1597 8.3172 8.3172 8.9537 8.9537 11.2093 11.2093 11.2387 11.2387 k = 0.5000 0.5000 0.1026 ( 2364 PWs) bands (ev): -20.4320 -20.4320 -7.2331 -7.2331 -5.4324 -5.4324 -5.0049 -5.0049 0.6551 0.6551 0.6700 0.6700 0.9955 0.9955 1.0079 1.0079 1.0583 1.0583 4.1267 4.1267 8.0977 8.0977 8.2454 8.2454 9.0165 9.0165 11.0563 11.0563 11.2799 11.2799 k = 0.5000 0.5000 0.1154 ( 2348 PWs) bands (ev): -20.4310 -20.4310 -7.2344 -7.2344 -5.4300 -5.4300 -5.0161 -5.0161 0.6566 0.6566 0.6712 0.6712 0.9963 0.9963 1.0098 1.0098 1.0588 1.0588 4.1496 4.1496 8.0317 8.0317 8.1696 8.1696 9.0872 9.0872 10.8677 10.8677 11.3556 11.3556 k = 0.5000 0.5000 0.1282 ( 2348 PWs) bands (ev): -20.4299 -20.4299 -7.2358 -7.2358 -5.4275 -5.4275 -5.0281 -5.0281 0.6581 0.6581 0.6724 0.6724 0.9972 0.9972 1.0119 1.0119 1.0593 1.0593 4.1753 4.1753 7.9627 7.9627 8.0909 8.0909 9.1658 9.1658 10.6802 10.6802 11.4354 11.4354 k = 0.5000 0.5000 0.1410 ( 2348 PWs) bands (ev): -20.4287 -20.4287 -7.2374 -7.2374 -5.4247 -5.4247 -5.0411 -5.0411 0.6597 0.6597 0.6737 0.6737 0.9981 0.9981 1.0141 1.0141 1.0598 1.0598 4.2036 4.2036 7.8914 7.8914 8.0101 8.0101 9.2521 9.2521 10.4942 10.4942 11.5184 11.5184 k = 0.5000 0.5000 0.1538 ( 2356 PWs) bands (ev): -20.4274 -20.4274 -7.2391 -7.2391 -5.4217 -5.4217 -5.0548 -5.0548 0.6614 0.6614 0.6751 0.6751 0.9991 0.9991 1.0164 1.0164 1.0604 1.0604 4.2348 4.2348 7.8187 7.8187 7.9281 7.9281 9.3460 9.3460 10.3100 10.3100 11.6039 11.6039 k = 0.5000 0.5000 0.1667 ( 2356 PWs) bands (ev): -20.4261 -20.4261 -7.2410 -7.2410 -5.4185 -5.4185 -5.0691 -5.0691 0.6632 0.6632 0.6765 0.6765 1.0001 1.0001 1.0190 1.0190 1.0610 1.0610 4.2687 4.2687 7.7452 7.7452 7.8456 7.8456 9.4473 9.4473 10.1279 10.1279 11.6912 11.6912 k = 0.5000 0.5000 0.1795 ( 2356 PWs) bands (ev): -20.4247 -20.4247 -7.2430 -7.2430 -5.4152 -5.4152 -5.0840 -5.0840 0.6652 0.6652 0.6780 0.6780 1.0011 1.0011 1.0216 1.0216 1.0616 1.0616 4.3053 4.3053 7.6714 7.6714 7.7632 7.7632 9.5557 9.5557 9.9478 9.9478 11.7797 11.7797 k = 0.5000 0.5000 0.1923 ( 2356 PWs) bands (ev): -20.4232 -20.4232 -7.2452 -7.2452 -5.4118 -5.4118 -5.0992 -5.0992 0.6671 0.6671 0.6795 0.6795 1.0022 1.0022 1.0243 1.0243 1.0623 1.0623 4.3448 4.3448 7.5978 7.5978 7.6814 7.6814 9.6713 9.6713 9.7698 9.7698 11.8689 11.8689 k = 0.5000 0.5000 0.2051 ( 2356 PWs) bands (ev): -20.4217 -20.4217 -7.2475 -7.2475 -5.4082 -5.4082 -5.1148 -5.1148 0.6692 0.6692 0.6811 0.6811 1.0034 1.0034 1.0271 1.0271 1.0630 1.0630 4.3870 4.3870 7.5249 7.5249 7.6006 7.6006 9.5942 9.5942 9.7936 9.7936 11.9583 11.9583 k = 0.5000 0.5000 0.2179 ( 2348 PWs) bands (ev): -20.4202 -20.4202 -7.2499 -7.2499 -5.4046 -5.4046 -5.1305 -5.1305 0.6713 0.6713 0.6826 0.6826 1.0046 1.0046 1.0300 1.0300 1.0637 1.0637 4.4320 4.4320 7.4531 7.4531 7.5213 7.5213 9.4208 9.4208 9.9225 9.9225 12.0475 12.0475 k = 0.5000 0.5000 0.2308 ( 2348 PWs) bands (ev): -20.4186 -20.4186 -7.2524 -7.2524 -5.4009 -5.4009 -5.1462 -5.1462 0.6734 0.6734 0.6841 0.6841 1.0057 1.0057 1.0330 1.0330 1.0644 1.0644 4.4798 4.4798 7.3827 7.3827 7.4437 7.4437 9.2499 9.2499 10.0578 10.0578 12.1361 12.1362 k = 0.5000 0.5000 0.2436 ( 2356 PWs) bands (ev): -20.4170 -20.4170 -7.2550 -7.2550 -5.3971 -5.3971 -5.1620 -5.1620 0.6755 0.6755 0.6857 0.6857 1.0068 1.0068 1.0359 1.0359 1.0651 1.0651 4.5305 4.5305 7.3140 7.3140 7.3682 7.3682 9.0815 9.0815 10.1992 10.1992 12.2239 12.2239 k = 0.5000 0.5000 0.2564 ( 2356 PWs) bands (ev): -20.4155 -20.4155 -7.2577 -7.2577 -5.3934 -5.3934 -5.1775 -5.1775 0.6777 0.6777 0.6872 0.6872 1.0080 1.0080 1.0389 1.0389 1.0658 1.0658 4.5839 4.5839 7.2473 7.2473 7.2949 7.2949 8.9156 8.9156 10.3464 10.3464 12.3105 12.3105 k = 0.5000 0.5000 0.2692 ( 2352 PWs) bands (ev): -20.4139 -20.4139 -7.2604 -7.2604 -5.3896 -5.3896 -5.1929 -5.1929 0.6798 0.6798 0.6886 0.6886 1.0092 1.0092 1.0419 1.0419 1.0665 1.0665 4.6401 4.6401 7.1828 7.1828 7.2243 7.2243 8.7524 8.7524 10.4991 10.4991 12.3955 12.3955 k = 0.5000 0.5000 0.2821 ( 2360 PWs) bands (ev): -20.4123 -20.4123 -7.2632 -7.2632 -5.3859 -5.3859 -5.2078 -5.2078 0.6819 0.6819 0.6901 0.6901 1.0103 1.0103 1.0448 1.0448 1.0672 1.0672 4.6991 4.6991 7.1207 7.1207 7.1564 7.1564 8.5918 8.5918 10.6571 10.6571 12.4789 12.4789 k = 0.5000 0.5000 0.2949 ( 2360 PWs) bands (ev): -20.4107 -20.4107 -7.2660 -7.2660 -5.3822 -5.3822 -5.2224 -5.2224 0.6840 0.6840 0.6915 0.6915 1.0114 1.0114 1.0476 1.0476 1.0679 1.0679 4.7609 4.7609 7.0613 7.0613 7.0915 7.0915 8.4340 8.4340 10.8199 10.8199 12.5603 12.5603 k = 0.5000 0.5000 0.3077 ( 2368 PWs) bands (ev): -20.4092 -20.4092 -7.2688 -7.2688 -5.3786 -5.3786 -5.2364 -5.2364 0.6860 0.6860 0.6928 0.6928 1.0125 1.0125 1.0504 1.0504 1.0685 1.0685 4.8254 4.8254 7.0047 7.0047 7.0298 7.0298 8.2791 8.2791 10.9872 10.9872 12.6396 12.6396 k = 0.5000 0.5000 0.3205 ( 2368 PWs) bands (ev): -20.4078 -20.4078 -7.2716 -7.2716 -5.3751 -5.3751 -5.2498 -5.2498 0.6880 0.6880 0.6940 0.6940 1.0135 1.0135 1.0532 1.0532 1.0692 1.0692 4.8926 4.8926 6.9511 6.9511 6.9714 6.9714 8.1271 8.1271 11.1584 11.1584 12.7166 12.7166 k = 0.5000 0.5000 0.3333 ( 2360 PWs) bands (ev): -20.4063 -20.4063 -7.2744 -7.2744 -5.3717 -5.3717 -5.2626 -5.2626 0.6899 0.6899 0.6953 0.6953 1.0145 1.0145 1.0559 1.0559 1.0698 1.0698 4.9624 4.9624 6.9006 6.9006 6.9164 6.9164 7.9781 7.9781 11.3331 11.3331 12.7911 12.7911 k = 0.5000 0.5000 0.3462 ( 2360 PWs) bands (ev): -20.4050 -20.4050 -7.2770 -7.2770 -5.3685 -5.3685 -5.2747 -5.2747 0.6918 0.6918 0.6964 0.6964 1.0155 1.0155 1.0584 1.0584 1.0704 1.0704 5.0348 5.0348 6.8534 6.8534 6.8649 6.8649 7.8323 7.8323 11.5106 11.5106 12.8630 12.8630 k = 0.5000 0.5000 0.3590 ( 2360 PWs) bands (ev): -20.4037 -20.4037 -7.2796 -7.2796 -5.3654 -5.3654 -5.2859 -5.2859 0.6935 0.6935 0.6975 0.6975 1.0164 1.0164 1.0607 1.0607 1.0710 1.0710 5.1096 5.1096 6.8095 6.8095 6.8172 6.8172 7.6898 7.6898 11.6900 11.6900 12.9323 12.9323 k = 0.5000 0.5000 0.3718 ( 2368 PWs) bands (ev): -20.4025 -20.4025 -7.2821 -7.2821 -5.3626 -5.3626 -5.2964 -5.2964 0.6951 0.6951 0.6984 0.6984 1.0172 1.0172 1.0629 1.0629 1.0715 1.0715 5.1868 5.1868 6.7691 6.7691 6.7733 6.7733 7.5508 7.5508 11.8704 11.8704 12.9992 12.9992 k = 0.5000 0.5000 0.3846 ( 2368 PWs) bands (ev): -20.4014 -20.4014 -7.2844 -7.2844 -5.3599 -5.3599 -5.3059 -5.3059 0.6966 0.6966 0.6994 0.6994 1.0180 1.0180 1.0650 1.0650 1.0720 1.0720 5.2660 5.2660 6.7323 6.7323 6.7333 6.7333 7.4155 7.4155 12.0504 12.0504 13.0642 13.0642 k = 0.5000 0.5000 0.3974 ( 2356 PWs) bands (ev): -20.4004 -20.4004 -7.2866 -7.2866 -5.3575 -5.3575 -5.3146 -5.3146 0.6979 0.6979 0.7002 0.7002 1.0188 1.0188 1.0669 1.0669 1.0725 1.0725 5.3470 5.3470 6.6972 6.6972 6.6992 6.6992 7.2842 7.2842 12.2278 12.2278 13.1279 13.1279 k = 0.5000 0.5000 0.4103 ( 2356 PWs) bands (ev): -20.3995 -20.3995 -7.2885 -7.2885 -5.3553 -5.3553 -5.3223 -5.3223 0.6992 0.6992 0.7010 0.7010 1.0194 1.0194 1.0685 1.0685 1.0729 1.0729 5.4293 5.4293 6.6652 6.6652 6.6697 6.6697 7.1575 7.1575 12.4000 12.4000 13.1919 13.1919 k = 0.5000 0.5000 0.4231 ( 2348 PWs) bands (ev): -20.3987 -20.3987 -7.2903 -7.2903 -5.3534 -5.3534 -5.3290 -5.3290 0.7003 0.7003 0.7016 0.7016 1.0200 1.0200 1.0700 1.0700 1.0733 1.0733 5.5123 5.5123 6.6374 6.6374 6.6441 6.6441 7.0360 7.0360 12.5624 12.5624 13.2588 13.2588 k = 0.5000 0.5000 0.4359 ( 2348 PWs) bands (ev): -20.3980 -20.3980 -7.2918 -7.2918 -5.3517 -5.3517 -5.3347 -5.3347 0.7012 0.7012 0.7022 0.7022 1.0205 1.0205 1.0713 1.0713 1.0736 1.0736 5.5947 5.5947 6.6137 6.6137 6.6223 6.6223 6.9210 6.9210 12.7092 12.7092 13.3325 13.3325 k = 0.5000 0.5000 0.4487 ( 2340 PWs) bands (ev): -20.3974 -20.3974 -7.2931 -7.2931 -5.3503 -5.3503 -5.3394 -5.3394 0.7020 0.7020 0.7027 0.7027 1.0209 1.0209 1.0724 1.0724 1.0739 1.0739 5.6749 5.6749 6.5941 6.5941 6.6044 6.6044 6.8143 6.8143 12.8327 12.8327 13.4172 13.4172 k = 0.5000 0.5000 0.4615 ( 2332 PWs) bands (ev): -20.3970 -20.3970 -7.2941 -7.2941 -5.3493 -5.3493 -5.3431 -5.3431 0.7026 0.7026 0.7030 0.7030 1.0213 1.0213 1.0732 1.0732 1.0741 1.0741 5.7495 5.7495 6.5788 6.5788 6.5904 6.5904 6.7190 6.7190 12.9269 12.9269 13.5139 13.5139 k = 0.5000 0.5000 0.4744 ( 2320 PWs) bands (ev): -20.3967 -20.3967 -7.2948 -7.2948 -5.3485 -5.3485 -5.3458 -5.3458 0.7031 0.7031 0.7033 0.7033 1.0215 1.0215 1.0739 1.0739 1.0743 1.0743 5.8135 5.8135 6.5674 6.5674 6.5804 6.5804 6.6407 6.6407 12.9905 12.9905 13.6147 13.6147 k = 0.5000 0.5000 0.4872 ( 2320 PWs) bands (ev): -20.3965 -20.3965 -7.2952 -7.2952 -5.3480 -5.3480 -5.3473 -5.3473 0.7034 0.7034 0.7034 0.7034 1.0217 1.0217 1.0742 1.0742 1.0743 1.0743 5.8585 5.8585 6.5590 6.5590 6.5744 6.5744 6.5887 6.5887 13.0263 13.0263 13.6989 13.6989 k = 0.5000 0.5000 0.5000 ( 2320 PWs) bands (ev): -20.3964 -20.3964 -7.2954 -7.2954 -5.3479 -5.3479 -5.3479 -5.3479 0.7035 0.7035 0.7035 0.7035 1.0217 1.0217 1.0744 1.0744 1.0744 1.0744 5.8751 5.8751 6.5535 6.5535 6.5724 6.5724 6.5724 6.5724 13.0378 13.0378 13.7337 13.7337 Writing output data file BaZn.save init_run : 0.17s CPU 0.27s WALL ( 1 calls) electrons : 39.79s CPU 40.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.78s CPU 40.85s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 300 calls) cegterg : 36.97s CPU 37.58s WALL ( 348 calls) Called by sum_band: Called by *egterg: h_psi : 18.02s CPU 18.75s WALL ( 5576 calls) s_psi : 0.91s CPU 0.92s WALL ( 5576 calls) g_psi : 0.05s CPU 0.06s WALL ( 4928 calls) cdiaghg : 16.62s CPU 16.66s WALL ( 5228 calls) cegterg:over : 1.24s CPU 1.31s WALL ( 4928 calls) cegterg:upda : 1.01s CPU 0.93s WALL ( 4928 calls) cegterg:last : 0.47s CPU 0.57s WALL ( 948 calls) cdiaghg:chol : 0.85s CPU 0.85s WALL ( 5228 calls) cdiaghg:inve : 0.35s CPU 0.33s WALL ( 5228 calls) cdiaghg:para : 1.00s CPU 1.05s WALL ( 10456 calls) Called by h_psi: h_psi:vloc : 15.99s CPU 16.57s WALL ( 5576 calls) h_psi:vnl : 2.00s CPU 2.15s WALL ( 5576 calls) add_vuspsi : 1.08s CPU 1.16s WALL ( 5576 calls) General routines calbec : 0.91s CPU 0.97s WALL ( 5576 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.84s CPU 15.40s WALL ( 355480 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.12s WALL ( 600 calls) Parallel routines fft_scatter : 7.14s CPU 7.61s WALL ( 355503 calls) PWSCF : 47.36s CPU 54.85s WALL This run was terminated on: 14:12:12 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=