Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:34:58 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: ./RbAu.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 56 22 6 1902 462 78 Max 57 23 7 1907 484 85 Sum 2025 793 241 68507 17071 2945 bravais-lattice index = 14 lattice parameter (alat) = 7.7441 a.u. unit-cell volume = 464.4216 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 42.0000 Ry charge density cutoff = 424.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.744097 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Rb 9.00 85.46780 Rb( 1.00) Au 11.00 196.96660 Au( 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: 68507 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 17071 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 126, 28) NL pseudopotentials 0.07 Mb ( 63, 68) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1904) G-vector shells 0.00 Mb ( 409) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 126, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./RbAu.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.3 secs Computing kpt #: 10 total cpu time spent up to now is 3.4 secs Computing kpt #: 11 total cpu time spent up to now is 3.6 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.1 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.4 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.7 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.0 secs Computing kpt #: 23 total cpu time spent up to now is 5.1 secs Computing kpt #: 24 total cpu time spent up to now is 5.2 secs Computing kpt #: 25 total cpu time spent up to now is 5.4 secs Computing kpt #: 26 total cpu time spent up to now is 5.5 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.7 secs Computing kpt #: 29 total cpu time spent up to now is 5.9 secs Computing kpt #: 30 total cpu time spent up to now is 6.0 secs Computing kpt #: 31 total cpu time spent up to now is 6.1 secs Computing kpt #: 32 total cpu time spent up to now is 6.2 secs Computing kpt #: 33 total cpu time spent up to now is 6.4 secs Computing kpt #: 34 total cpu time spent up to now is 6.5 secs Computing kpt #: 35 total cpu time spent up to now is 6.6 secs Computing kpt #: 36 total cpu time spent up to now is 6.8 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 7.0 secs Computing kpt #: 39 total cpu time spent up to now is 7.2 secs Computing kpt #: 40 total cpu time spent up to now is 7.3 secs Computing kpt #: 41 total cpu time spent up to now is 7.4 secs Computing kpt #: 42 total cpu time spent up to now is 7.6 secs Computing kpt #: 43 total cpu time spent up to now is 7.7 secs Computing kpt #: 44 total cpu time spent up to now is 7.8 secs Computing kpt #: 45 total cpu time spent up to now is 8.0 secs Computing kpt #: 46 total cpu time spent up to now is 8.1 secs Computing kpt #: 47 total cpu time spent up to now is 8.2 secs Computing kpt #: 48 total cpu time spent up to now is 8.4 secs Computing kpt #: 49 total cpu time spent up to now is 8.5 secs Computing kpt #: 50 total cpu time spent up to now is 8.6 secs Computing kpt #: 51 total cpu time spent up to now is 8.7 secs Computing kpt #: 52 total cpu time spent up to now is 8.9 secs Computing kpt #: 53 total cpu time spent up to now is 9.0 secs Computing kpt #: 54 total cpu time spent up to now is 9.1 secs Computing kpt #: 55 total cpu time spent up to now is 9.3 secs Computing kpt #: 56 total cpu time spent up to now is 9.4 secs Computing kpt #: 57 total cpu time spent up to now is 9.5 secs Computing kpt #: 58 total cpu time spent up to now is 9.6 secs Computing kpt #: 59 total cpu time spent up to now is 9.8 secs Computing kpt #: 60 total cpu time spent up to now is 9.9 secs Computing kpt #: 61 total cpu time spent up to now is 10.0 secs Computing kpt #: 62 total cpu time spent up to now is 10.1 secs Computing kpt #: 63 total cpu time spent up to now is 10.3 secs Computing kpt #: 64 total cpu time spent up to now is 10.4 secs Computing kpt #: 65 total cpu time spent up to now is 10.5 secs Computing kpt #: 66 total cpu time spent up to now is 10.6 secs Computing kpt #: 67 total cpu time spent up to now is 10.8 secs Computing kpt #: 68 total cpu time spent up to now is 10.9 secs Computing kpt #: 69 total cpu time spent up to now is 11.0 secs Computing kpt #: 70 total cpu time spent up to now is 11.2 secs Computing kpt #: 71 total cpu time spent up to now is 11.3 secs Computing kpt #: 72 total cpu time spent up to now is 11.4 secs Computing kpt #: 73 total cpu time spent up to now is 11.6 secs Computing kpt #: 74 total cpu time spent up to now is 11.7 secs Computing kpt #: 75 total cpu time spent up to now is 11.8 secs Computing kpt #: 76 total cpu time spent up to now is 12.0 secs Computing kpt #: 77 total cpu time spent up to now is 12.1 secs Computing kpt #: 78 total cpu time spent up to now is 12.3 secs Computing kpt #: 79 total cpu time spent up to now is 12.5 secs Computing kpt #: 80 total cpu time spent up to now is 12.6 secs Computing kpt #: 81 total cpu time spent up to now is 12.8 secs Computing kpt #: 82 total cpu time spent up to now is 13.0 secs Computing kpt #: 83 total cpu time spent up to now is 13.1 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 13.5 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 14.0 secs Computing kpt #: 90 total cpu time spent up to now is 14.1 secs Computing kpt #: 91 total cpu time spent up to now is 14.2 secs Computing kpt #: 92 total cpu time spent up to now is 14.4 secs Computing kpt #: 93 total cpu time spent up to now is 14.5 secs Computing kpt #: 94 total cpu time spent up to now is 14.6 secs Computing kpt #: 95 total cpu time spent up to now is 14.7 secs Computing kpt #: 96 total cpu time spent up to now is 14.9 secs Computing kpt #: 97 total cpu time spent up to now is 15.0 secs Computing kpt #: 98 total cpu time spent up to now is 15.1 secs Computing kpt #: 99 total cpu time spent up to now is 15.2 secs Computing kpt #: 100 total cpu time spent up to now is 15.4 secs Computing kpt #: 101 total cpu time spent up to now is 15.5 secs Computing kpt #: 102 total cpu time spent up to now is 15.6 secs Computing kpt #: 103 total cpu time spent up to now is 15.7 secs Computing kpt #: 104 total cpu time spent up to now is 15.9 secs Computing kpt #: 105 total cpu time spent up to now is 16.0 secs Computing kpt #: 106 total cpu time spent up to now is 16.1 secs Computing kpt #: 107 total cpu time spent up to now is 16.3 secs Computing kpt #: 108 total cpu time spent up to now is 16.4 secs Computing kpt #: 109 total cpu time spent up to now is 16.5 secs Computing kpt #: 110 total cpu time spent up to now is 16.6 secs Computing kpt #: 111 total cpu time spent up to now is 16.7 secs Computing kpt #: 112 total cpu time spent up to now is 16.9 secs Computing kpt #: 113 total cpu time spent up to now is 17.0 secs Computing kpt #: 114 total cpu time spent up to now is 17.1 secs Computing kpt #: 115 total cpu time spent up to now is 17.2 secs Computing kpt #: 116 total cpu time spent up to now is 17.4 secs Computing kpt #: 117 total cpu time spent up to now is 17.5 secs Computing kpt #: 118 total cpu time spent up to now is 17.6 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 17.9 secs Computing kpt #: 121 total cpu time spent up to now is 18.0 secs Computing kpt #: 122 total cpu time spent up to now is 18.1 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 18.4 secs Computing kpt #: 125 total cpu time spent up to now is 18.5 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 19.0 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 19.4 secs Computing kpt #: 133 total cpu time spent up to now is 19.5 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 19.8 secs Computing kpt #: 136 total cpu time spent up to now is 19.9 secs Computing kpt #: 137 total cpu time spent up to now is 20.0 secs Computing kpt #: 138 total cpu time spent up to now is 20.2 secs Computing kpt #: 139 total cpu time spent up to now is 20.4 secs Computing kpt #: 140 total cpu time spent up to now is 20.5 secs Computing kpt #: 141 total cpu time spent up to now is 20.6 secs Computing kpt #: 142 total cpu time spent up to now is 20.8 secs Computing kpt #: 143 total cpu time spent up to now is 20.9 secs Computing kpt #: 144 total cpu time spent up to now is 21.0 secs Computing kpt #: 145 total cpu time spent up to now is 21.1 secs Computing kpt #: 146 total cpu time spent up to now is 21.3 secs Computing kpt #: 147 total cpu time spent up to now is 21.4 secs Computing kpt #: 148 total cpu time spent up to now is 21.5 secs Computing kpt #: 149 total cpu time spent up to now is 21.7 secs Computing kpt #: 150 total cpu time spent up to now is 21.8 secs Computing kpt #: 151 total cpu time spent up to now is 21.9 secs Computing kpt #: 152 total cpu time spent up to now is 22.1 secs Computing kpt #: 153 total cpu time spent up to now is 22.2 secs Computing kpt #: 154 total cpu time spent up to now is 22.3 secs Computing kpt #: 155 total cpu time spent up to now is 22.5 secs Computing kpt #: 156 total cpu time spent up to now is 22.6 secs Computing kpt #: 157 total cpu time spent up to now is 22.7 secs Computing kpt #: 158 total cpu time spent up to now is 22.9 secs Computing kpt #: 159 total cpu time spent up to now is 23.0 secs Computing kpt #: 160 total cpu time spent up to now is 23.2 secs Computing kpt #: 161 total cpu time spent up to now is 23.3 secs Computing kpt #: 162 total cpu time spent up to now is 23.5 secs Computing kpt #: 163 total cpu time spent up to now is 23.6 secs Computing kpt #: 164 total cpu time spent up to now is 23.7 secs Computing kpt #: 165 total cpu time spent up to now is 23.9 secs Computing kpt #: 166 total cpu time spent up to now is 24.0 secs Computing kpt #: 167 total cpu time spent up to now is 24.2 secs Computing kpt #: 168 total cpu time spent up to now is 24.3 secs Computing kpt #: 169 total cpu time spent up to now is 24.5 secs Computing kpt #: 170 total cpu time spent up to now is 24.7 secs Computing kpt #: 171 total cpu time spent up to now is 24.8 secs Computing kpt #: 172 total cpu time spent up to now is 25.0 secs Computing kpt #: 173 total cpu time spent up to now is 25.2 secs Computing kpt #: 174 total cpu time spent up to now is 25.4 secs Computing kpt #: 175 total cpu time spent up to now is 25.6 secs Computing kpt #: 176 total cpu time spent up to now is 25.7 secs Computing kpt #: 177 total cpu time spent up to now is 25.9 secs Computing kpt #: 178 total cpu time spent up to now is 26.2 secs Computing kpt #: 179 total cpu time spent up to now is 26.4 secs Computing kpt #: 180 total cpu time spent up to now is 26.7 secs Computing kpt #: 181 total cpu time spent up to now is 26.9 secs Computing kpt #: 182 total cpu time spent up to now is 27.0 secs Computing kpt #: 183 total cpu time spent up to now is 27.2 secs Computing kpt #: 184 total cpu time spent up to now is 27.5 secs Computing kpt #: 185 total cpu time spent up to now is 27.6 secs Computing kpt #: 186 total cpu time spent up to now is 27.8 secs Computing kpt #: 187 total cpu time spent up to now is 27.9 secs Computing kpt #: 188 total cpu time spent up to now is 28.1 secs Computing kpt #: 189 total cpu time spent up to now is 28.2 secs Computing kpt #: 190 total cpu time spent up to now is 28.4 secs Computing kpt #: 191 total cpu time spent up to now is 28.5 secs Computing kpt #: 192 total cpu time spent up to now is 28.6 secs Computing kpt #: 193 total cpu time spent up to now is 28.8 secs Computing kpt #: 194 total cpu time spent up to now is 29.0 secs Computing kpt #: 195 total cpu time spent up to now is 29.1 secs Computing kpt #: 196 total cpu time spent up to now is 29.3 secs Computing kpt #: 197 total cpu time spent up to now is 29.5 secs Computing kpt #: 198 total cpu time spent up to now is 29.7 secs Computing kpt #: 199 total cpu time spent up to now is 29.9 secs Computing kpt #: 200 total cpu time spent up to now is 30.2 secs Computing kpt #: 201 total cpu time spent up to now is 30.4 secs Computing kpt #: 202 total cpu time spent up to now is 30.7 secs Computing kpt #: 203 total cpu time spent up to now is 30.9 secs Computing kpt #: 204 total cpu time spent up to now is 31.2 secs Computing kpt #: 205 total cpu time spent up to now is 31.4 secs Computing kpt #: 206 total cpu time spent up to now is 31.6 secs Computing kpt #: 207 total cpu time spent up to now is 31.9 secs Computing kpt #: 208 total cpu time spent up to now is 32.1 secs Computing kpt #: 209 total cpu time spent up to now is 32.4 secs Computing kpt #: 210 total cpu time spent up to now is 32.6 secs Computing kpt #: 211 total cpu time spent up to now is 32.8 secs Computing kpt #: 212 total cpu time spent up to now is 33.0 secs Computing kpt #: 213 total cpu time spent up to now is 33.2 secs Computing kpt #: 214 total cpu time spent up to now is 33.3 secs Computing kpt #: 215 total cpu time spent up to now is 33.5 secs Computing kpt #: 216 total cpu time spent up to now is 33.6 secs Computing kpt #: 217 total cpu time spent up to now is 33.8 secs Computing kpt #: 218 total cpu time spent up to now is 33.9 secs Computing kpt #: 219 total cpu time spent up to now is 34.1 secs Computing kpt #: 220 total cpu time spent up to now is 34.2 secs Computing kpt #: 221 total cpu time spent up to now is 34.4 secs Computing kpt #: 222 total cpu time spent up to now is 34.5 secs Computing kpt #: 223 total cpu time spent up to now is 34.7 secs Computing kpt #: 224 total cpu time spent up to now is 34.8 secs Computing kpt #: 225 total cpu time spent up to now is 35.0 secs Computing kpt #: 226 total cpu time spent up to now is 35.1 secs Computing kpt #: 227 total cpu time spent up to now is 35.3 secs Computing kpt #: 228 total cpu time spent up to now is 35.4 secs Computing kpt #: 229 total cpu time spent up to now is 35.6 secs Computing kpt #: 230 total cpu time spent up to now is 35.7 secs Computing kpt #: 231 total cpu time spent up to now is 35.9 secs Computing kpt #: 232 total cpu time spent up to now is 36.0 secs Computing kpt #: 233 total cpu time spent up to now is 36.1 secs Computing kpt #: 234 total cpu time spent up to now is 36.3 secs Computing kpt #: 235 total cpu time spent up to now is 36.4 secs Computing kpt #: 236 total cpu time spent up to now is 36.6 secs Computing kpt #: 237 total cpu time spent up to now is 36.7 secs Computing kpt #: 238 total cpu time spent up to now is 36.9 secs Computing kpt #: 239 total cpu time spent up to now is 37.0 secs Computing kpt #: 240 total cpu time spent up to now is 37.1 secs Computing kpt #: 241 total cpu time spent up to now is 37.3 secs Computing kpt #: 242 total cpu time spent up to now is 37.4 secs Computing kpt #: 243 total cpu time spent up to now is 37.5 secs Computing kpt #: 244 total cpu time spent up to now is 37.7 secs Computing kpt #: 245 total cpu time spent up to now is 37.8 secs Computing kpt #: 246 total cpu time spent up to now is 37.9 secs Computing kpt #: 247 total cpu time spent up to now is 38.1 secs Computing kpt #: 248 total cpu time spent up to now is 38.2 secs Computing kpt #: 249 total cpu time spent up to now is 38.3 secs Computing kpt #: 250 total cpu time spent up to now is 38.5 secs Computing kpt #: 251 total cpu time spent up to now is 38.6 secs Computing kpt #: 252 total cpu time spent up to now is 38.7 secs Computing kpt #: 253 total cpu time spent up to now is 38.9 secs Computing kpt #: 254 total cpu time spent up to now is 39.0 secs Computing kpt #: 255 total cpu time spent up to now is 39.1 secs Computing kpt #: 256 total cpu time spent up to now is 39.3 secs Computing kpt #: 257 total cpu time spent up to now is 39.4 secs Computing kpt #: 258 total cpu time spent up to now is 39.5 secs Computing kpt #: 259 total cpu time spent up to now is 39.7 secs Computing kpt #: 260 total cpu time spent up to now is 39.8 secs Computing kpt #: 261 total cpu time spent up to now is 40.0 secs Computing kpt #: 262 total cpu time spent up to now is 40.1 secs Computing kpt #: 263 total cpu time spent up to now is 40.3 secs Computing kpt #: 264 total cpu time spent up to now is 40.5 secs Computing kpt #: 265 total cpu time spent up to now is 40.7 secs Computing kpt #: 266 total cpu time spent up to now is 40.8 secs Computing kpt #: 267 total cpu time spent up to now is 40.9 secs Computing kpt #: 268 total cpu time spent up to now is 41.1 secs Computing kpt #: 269 total cpu time spent up to now is 41.2 secs Computing kpt #: 270 total cpu time spent up to now is 41.3 secs Computing kpt #: 271 total cpu time spent up to now is 41.4 secs Computing kpt #: 272 total cpu time spent up to now is 41.5 secs Computing kpt #: 273 total cpu time spent up to now is 41.7 secs Computing kpt #: 274 total cpu time spent up to now is 41.8 secs Computing kpt #: 275 total cpu time spent up to now is 41.9 secs Computing kpt #: 276 total cpu time spent up to now is 42.0 secs Computing kpt #: 277 total cpu time spent up to now is 42.1 secs Computing kpt #: 278 total cpu time spent up to now is 42.2 secs Computing kpt #: 279 total cpu time spent up to now is 42.4 secs Computing kpt #: 280 total cpu time spent up to now is 42.5 secs Computing kpt #: 281 total cpu time spent up to now is 42.6 secs Computing kpt #: 282 total cpu time spent up to now is 42.7 secs Computing kpt #: 283 total cpu time spent up to now is 42.9 secs Computing kpt #: 284 total cpu time spent up to now is 43.0 secs Computing kpt #: 285 total cpu time spent up to now is 43.1 secs Computing kpt #: 286 total cpu time spent up to now is 43.3 secs Computing kpt #: 287 total cpu time spent up to now is 43.4 secs Computing kpt #: 288 total cpu time spent up to now is 43.5 secs Computing kpt #: 289 total cpu time spent up to now is 43.7 secs Computing kpt #: 290 total cpu time spent up to now is 43.8 secs Computing kpt #: 291 total cpu time spent up to now is 44.0 secs Computing kpt #: 292 total cpu time spent up to now is 44.1 secs Computing kpt #: 293 total cpu time spent up to now is 44.2 secs Computing kpt #: 294 total cpu time spent up to now is 44.4 secs Computing kpt #: 295 total cpu time spent up to now is 44.6 secs Computing kpt #: 296 total cpu time spent up to now is 44.7 secs Computing kpt #: 297 total cpu time spent up to now is 45.0 secs Computing kpt #: 298 total cpu time spent up to now is 45.2 secs Computing kpt #: 299 total cpu time spent up to now is 45.4 secs Computing kpt #: 300 total cpu time spent up to now is 45.7 secs ethr = 5.00E-08, avg # of iterations = 18.8 total cpu time spent up to now is 45.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -20.8320 -20.8320 -5.4205 -5.4205 -4.5311 -4.5311 -4.5311 -4.5311 2.2559 2.2559 2.4812 2.4812 2.4812 2.4812 3.9108 3.9108 3.9108 3.9108 4.2225 4.2225 10.8961 10.8961 10.8961 10.8961 11.5838 11.5838 12.8905 12.8905 k = 0.0000 0.0128-0.0000 ( 2104 PWs) bands (ev): -20.8320 -20.8320 -5.4207 -5.4207 -4.5317 -4.5317 -4.5311 -4.5311 2.2580 2.2580 2.4812 2.4812 2.4815 2.4815 3.9109 3.9109 3.9111 3.9111 4.2225 4.2225 10.8889 10.8889 10.8961 10.8961 11.5850 11.5850 12.8817 12.8817 k = 0.0000 0.0256-0.0000 ( 2104 PWs) bands (ev): -20.8319 -20.8319 -5.4213 -5.4213 -4.5333 -4.5333 -4.5310 -4.5310 2.2642 2.2642 2.4814 2.4814 2.4824 2.4824 3.9112 3.9112 3.9119 3.9119 4.2223 4.2223 10.8673 10.8673 10.8959 10.8959 11.5887 11.5887 12.8562 12.8562 k = 0.0000 0.0385-0.0000 ( 2104 PWs) bands (ev): -20.8317 -20.8317 -5.4223 -5.4223 -4.5359 -4.5359 -4.5307 -4.5307 2.2744 2.2744 2.4818 2.4818 2.4840 2.4840 3.9117 3.9117 3.9132 3.9132 4.2220 4.2220 10.8313 10.8313 10.8957 10.8957 11.5948 11.5948 12.8170 12.8170 k = 0.0000 0.0513-0.0000 ( 2104 PWs) bands (ev): -20.8314 -20.8314 -5.4236 -5.4236 -4.5396 -4.5396 -4.5304 -4.5304 2.2887 2.2887 2.4823 2.4823 2.4862 2.4862 3.9124 3.9124 3.9150 3.9150 4.2216 4.2216 10.7809 10.7809 10.8954 10.8954 11.6032 11.6032 12.7682 12.7682 k = 0.0000 0.0641-0.0000 ( 2104 PWs) bands (ev): -20.8311 -20.8311 -5.4253 -5.4253 -4.5442 -4.5442 -4.5300 -4.5300 2.3069 2.3069 2.4829 2.4829 2.4891 2.4891 3.9132 3.9132 3.9174 3.9174 4.2211 4.2211 10.7164 10.7164 10.8951 10.8951 11.6133 11.6133 12.7142 12.7142 k = 0.0000 0.0769-0.0000 ( 2108 PWs) bands (ev): -20.8307 -20.8307 -5.4275 -5.4275 -4.5497 -4.5497 -4.5296 -4.5296 2.3290 2.3290 2.4837 2.4837 2.4927 2.4927 3.9143 3.9143 3.9203 3.9203 4.2205 4.2205 10.6382 10.6382 10.8946 10.8946 11.6245 11.6245 12.6593 12.6593 k = 0.0000 0.0897-0.0000 ( 2112 PWs) bands (ev): -20.8303 -20.8303 -5.4300 -5.4300 -4.5561 -4.5561 -4.5290 -4.5290 2.3547 2.3547 2.4846 2.4846 2.4971 2.4971 3.9155 3.9155 3.9237 3.9237 4.2198 4.2198 10.5469 10.5469 10.8941 10.8941 11.6355 11.6355 12.6075 12.6075 k = 0.0000 0.1026-0.0000 ( 2120 PWs) bands (ev): -20.8298 -20.8298 -5.4329 -5.4329 -4.5633 -4.5633 -4.5284 -4.5284 2.3837 2.3837 2.4856 2.4856 2.5025 2.5025 3.9169 3.9169 3.9277 3.9277 4.2190 4.2190 10.4436 10.4436 10.8935 10.8935 11.6449 11.6449 12.5625 12.5625 k = 0.0000 0.1154-0.0000 ( 2120 PWs) bands (ev): -20.8292 -20.8292 -5.4362 -5.4362 -4.5712 -4.5712 -4.5277 -4.5277 2.4152 2.4152 2.4867 2.4867 2.5096 2.5096 3.9184 3.9184 3.9323 3.9323 4.2181 4.2181 10.3293 10.3293 10.8928 10.8928 11.6507 11.6507 12.5275 12.5275 k = 0.0000 0.1282-0.0000 ( 2120 PWs) bands (ev): -20.8286 -20.8286 -5.4398 -5.4398 -4.5797 -4.5797 -4.5269 -4.5269 2.4475 2.4475 2.4880 2.4880 2.5200 2.5200 3.9201 3.9201 3.9375 3.9375 4.2172 4.2172 10.2053 10.2053 10.8921 10.8921 11.6508 11.6508 12.5056 12.5056 k = 0.0000 0.1410-0.0000 ( 2124 PWs) bands (ev): -20.8279 -20.8279 -5.4439 -5.4439 -4.5887 -4.5887 -4.5261 -4.5261 2.4760 2.4760 2.4893 2.4893 2.5381 2.5381 3.9219 3.9219 3.9432 3.9432 4.2162 4.2162 10.0728 10.0728 10.8913 10.8913 11.6435 11.6435 12.4520 12.4520 k = 0.0000 0.1538-0.0000 ( 2120 PWs) bands (ev): -20.8272 -20.8272 -5.4483 -5.4483 -4.5982 -4.5982 -4.5252 -4.5252 2.4907 2.4907 2.4954 2.4954 2.5691 2.5691 3.9238 3.9238 3.9497 3.9497 4.2151 4.2151 9.9332 9.9332 10.8904 10.8904 11.6281 11.6281 12.3880 12.3880 k = 0.0000 0.1667-0.0000 ( 2128 PWs) bands (ev): -20.8264 -20.8264 -5.4531 -5.4531 -4.6080 -4.6080 -4.5243 -4.5243 2.4922 2.4922 2.5075 2.5075 2.6110 2.6110 3.9258 3.9258 3.9567 3.9567 4.2140 4.2140 9.7874 9.7874 10.8895 10.8895 11.6045 11.6045 12.3233 12.3233 k = 0.0000 0.1795-0.0000 ( 2120 PWs) bands (ev): -20.8256 -20.8256 -5.4582 -5.4582 -4.6180 -4.6180 -4.5233 -4.5233 2.4938 2.4938 2.5162 2.5162 2.6596 2.6596 3.9280 3.9280 3.9645 3.9645 4.2129 4.2129 9.6368 9.6368 10.8885 10.8885 11.5738 11.5738 12.2582 12.2582 k = 0.0000 0.1923-0.0000 ( 2120 PWs) bands (ev): -20.8248 -20.8248 -5.4637 -5.4637 -4.6282 -4.6282 -4.5223 -4.5223 2.4954 2.4954 2.5236 2.5236 2.7126 2.7126 3.9302 3.9302 3.9731 3.9731 4.2118 4.2118 9.4822 9.4822 10.8875 10.8875 11.5375 11.5375 12.1933 12.1933 k = 0.0000 0.2051-0.0000 ( 2120 PWs) bands (ev): -20.8240 -20.8240 -5.4695 -5.4695 -4.6385 -4.6385 -4.5213 -4.5213 2.4971 2.4971 2.5305 2.5305 2.7691 2.7691 3.9324 3.9324 3.9825 3.9825 4.2106 4.2106 9.3245 9.3245 10.8864 10.8864 11.4970 11.4970 12.1288 12.1288 k = 0.0000 0.2179-0.0000 ( 2120 PWs) bands (ev): -20.8231 -20.8231 -5.4756 -5.4756 -4.6487 -4.6487 -4.5202 -4.5202 2.4988 2.4988 2.5370 2.5370 2.8286 2.8286 3.9348 3.9348 3.9929 3.9929 4.2095 4.2095 9.1647 9.1647 10.8853 10.8853 11.4537 11.4537 12.0653 12.0653 k = 0.0000 0.2308-0.0000 ( 2116 PWs) bands (ev): -20.8222 -20.8222 -5.4819 -5.4819 -4.6588 -4.6588 -4.5191 -4.5191 2.5005 2.5005 2.5432 2.5432 2.8907 2.8907 3.9371 3.9371 4.0043 4.0043 4.2083 4.2083 9.0033 9.0033 10.8841 10.8841 11.4087 11.4087 12.0029 12.0029 k = 0.0000 0.2436-0.0000 ( 2120 PWs) bands (ev): -20.8213 -20.8213 -5.4884 -5.4884 -4.6688 -4.6688 -4.5180 -4.5180 2.5023 2.5023 2.5493 2.5493 2.9549 2.9549 3.9395 3.9395 4.0169 4.0169 4.2072 4.2072 8.8410 8.8410 10.8829 10.8829 11.3630 11.3630 11.9420 11.9420 k = 0.0000 0.2564-0.0000 ( 2120 PWs) bands (ev): -20.8204 -20.8204 -5.4952 -5.4952 -4.6785 -4.6785 -4.5169 -4.5169 2.5041 2.5041 2.5552 2.5552 3.0208 3.0208 3.9418 3.9418 4.0309 4.0309 4.2062 4.2062 8.6784 8.6784 10.8817 10.8817 11.3172 11.3172 11.8828 11.8828 k = 0.0000 0.2692-0.0000 ( 2124 PWs) bands (ev): -20.8195 -20.8195 -5.5020 -5.5020 -4.6879 -4.6879 -4.5158 -4.5158 2.5058 2.5058 2.5609 2.5609 3.0880 3.0880 3.9442 3.9442 4.0466 4.0466 4.2051 4.2051 8.5161 8.5161 10.8805 10.8805 11.2719 11.2719 11.8255 11.8255 k = 0.0000 0.2821-0.0000 ( 2120 PWs) bands (ev): -20.8186 -20.8186 -5.5090 -5.5090 -4.6969 -4.6969 -4.5147 -4.5147 2.5075 2.5075 2.5664 2.5664 3.1560 3.1560 3.9465 3.9465 4.0643 4.0643 4.2041 4.2041 8.3544 8.3544 10.8793 10.8793 11.2275 11.2275 11.7704 11.7704 k = 0.0000 0.2949-0.0000 ( 2124 PWs) bands (ev): -20.8178 -20.8178 -5.5159 -5.5159 -4.7055 -4.7055 -4.5137 -4.5137 2.5092 2.5092 2.5716 2.5716 3.2240 3.2240 3.9488 3.9488 4.0844 4.0844 4.2032 4.2032 8.1939 8.1939 10.8780 10.8780 11.1844 11.1844 11.7176 11.7176 k = 0.0000 0.3077-0.0000 ( 2124 PWs) bands (ev): -20.8169 -20.8169 -5.5229 -5.5229 -4.7137 -4.7137 -4.5126 -4.5126 2.5109 2.5109 2.5767 2.5767 3.2913 3.2913 3.9510 3.9510 4.1074 4.1074 4.2023 4.2023 8.0351 8.0351 10.8768 10.8768 11.1429 11.1429 11.6673 11.6673 k = 0.0000 0.3205-0.0000 ( 2124 PWs) bands (ev): -20.8161 -20.8161 -5.5298 -5.5298 -4.7214 -4.7214 -4.5116 -4.5116 2.5125 2.5125 2.5814 2.5814 3.3569 3.3569 3.9531 3.9531 4.1339 4.1339 4.2015 4.2015 7.8783 7.8783 10.8756 10.8756 11.1033 11.1033 11.6196 11.6196 k = 0.0000 0.3333-0.0000 ( 2140 PWs) bands (ev): -20.8153 -20.8153 -5.5366 -5.5366 -4.7287 -4.7287 -4.5106 -4.5106 2.5141 2.5141 2.5859 2.5859 3.4200 3.4200 3.9552 3.9552 4.1646 4.1646 4.2007 4.2007 7.7240 7.7240 10.8745 10.8745 11.0656 11.0656 11.5747 11.5747 k = 0.0000 0.3462-0.0000 ( 2124 PWs) bands (ev): -20.8145 -20.8145 -5.5431 -5.5431 -4.7354 -4.7354 -4.5097 -4.5097 2.5155 2.5155 2.5901 2.5901 3.4794 3.4794 3.9571 3.9571 4.2000 4.2000 4.2002 4.2002 7.5728 7.5728 10.8733 10.8733 11.0302 11.0302 11.5327 11.5327 k = 0.0000 0.3590-0.0000 ( 2124 PWs) bands (ev): -20.8138 -20.8138 -5.5494 -5.5494 -4.7416 -4.7416 -4.5088 -4.5088 2.5169 2.5169 2.5940 2.5940 3.5341 3.5341 3.9589 3.9589 4.1994 4.1994 4.2411 4.2411 7.4251 7.4251 10.8723 10.8723 10.9971 10.9971 11.4937 11.4937 k = 0.0000 0.3718-0.0000 ( 2128 PWs) bands (ev): -20.8131 -20.8131 -5.5554 -5.5554 -4.7472 -4.7472 -4.5080 -4.5080 2.5182 2.5182 2.5976 2.5976 3.5834 3.5834 3.9606 3.9606 4.1988 4.1988 4.2877 4.2877 7.2817 7.2817 10.8712 10.8712 10.9665 10.9665 11.4577 11.4577 k = 0.0000 0.3846-0.0000 ( 2136 PWs) bands (ev): -20.8125 -20.8125 -5.5610 -5.5610 -4.7523 -4.7523 -4.5072 -4.5072 2.5194 2.5194 2.6009 2.6009 3.6266 3.6266 3.9622 3.9622 4.1983 4.1983 4.3396 4.3396 7.1433 7.1433 10.8703 10.8703 10.9385 10.9385 11.4250 11.4250 k = 0.0000 0.3974-0.0000 ( 2136 PWs) bands (ev): -20.8119 -20.8119 -5.5662 -5.5662 -4.7569 -4.7569 -4.5065 -4.5065 2.5205 2.5205 2.6039 2.6039 3.6636 3.6636 3.9636 3.9636 4.1978 4.1978 4.3963 4.3963 7.0109 7.0109 10.8694 10.8694 10.9132 10.9132 11.3955 11.3955 k = 0.0000 0.4103-0.0000 ( 2124 PWs) bands (ev): -20.8114 -20.8114 -5.5708 -5.5708 -4.7609 -4.7609 -4.5059 -4.5059 2.5215 2.5215 2.6065 2.6065 3.6946 3.6946 3.9649 3.9649 4.1975 4.1975 4.4563 4.4563 6.8857 6.8857 10.8686 10.8686 10.8906 10.8906 11.3693 11.3693 k = 0.0000 0.4231-0.0000 ( 2124 PWs) bands (ev): -20.8110 -20.8110 -5.5750 -5.5750 -4.7643 -4.7643 -4.5053 -4.5053 2.5224 2.5224 2.6087 2.6087 3.7200 3.7200 3.9660 3.9660 4.1971 4.1971 4.5177 4.5177 6.7690 6.7690 10.8679 10.8679 10.8710 10.8710 11.3464 11.3464 k = 0.0000 0.4359-0.0000 ( 2116 PWs) bands (ev): -20.8106 -20.8106 -5.5786 -5.5786 -4.7673 -4.7673 -4.5048 -4.5048 2.5231 2.5231 2.6107 2.6107 3.7404 3.7404 3.9669 3.9669 4.1969 4.1969 4.5783 4.5783 6.6629 6.6629 10.8543 10.8543 10.8673 10.8673 11.3271 11.3271 k = 0.0000 0.4487-0.0000 ( 2116 PWs) bands (ev): -20.8103 -20.8103 -5.5816 -5.5816 -4.7697 -4.7697 -4.5045 -4.5045 2.5237 2.5237 2.6122 2.6122 3.7563 3.7563 3.9677 3.9677 4.1966 4.1966 4.6350 4.6350 6.5697 6.5697 10.8405 10.8405 10.8668 10.8668 11.3111 11.3111 k = 0.0000 0.4615-0.0000 ( 2108 PWs) bands (ev): -20.8100 -20.8100 -5.5840 -5.5840 -4.7715 -4.7715 -4.5041 -4.5041 2.5242 2.5242 2.6135 2.6135 3.7681 3.7681 3.9683 3.9683 4.1965 4.1965 4.6846 4.6846 6.4922 6.4922 10.8298 10.8298 10.8664 10.8664 11.2987 11.2987 k = 0.0000 0.4744-0.0000 ( 2104 PWs) bands (ev): -20.8098 -20.8098 -5.5857 -5.5857 -4.7728 -4.7728 -4.5039 -4.5039 2.5246 2.5246 2.6144 2.6144 3.7763 3.7763 3.9688 3.9688 4.1963 4.1963 4.7236 4.7236 6.4336 6.4336 10.8221 10.8221 10.8661 10.8661 11.2898 11.2898 k = 0.0000 0.4872-0.0000 ( 2104 PWs) bands (ev): -20.8097 -20.8097 -5.5867 -5.5867 -4.7736 -4.7736 -4.5038 -4.5038 2.5248 2.5248 2.6149 2.6149 3.7811 3.7811 3.9691 3.9691 4.1963 4.1963 4.7486 4.7486 6.3968 6.3968 10.8174 10.8174 10.8659 10.8659 11.2845 11.2845 k = 0.0000 0.5000-0.0000 ( 2104 PWs) bands (ev): -20.8097 -20.8097 -5.5871 -5.5871 -4.7739 -4.7739 -4.5037 -4.5037 2.5248 2.5248 2.6151 2.6151 3.7827 3.7827 3.9691 3.9691 4.1962 4.1962 4.7573 4.7573 6.3843 6.3843 10.8159 10.8159 10.8659 10.8659 11.2827 11.2827 k = 0.0000 0.5000-0.0000 ( 2104 PWs) bands (ev): -20.8097 -20.8097 -5.5871 -5.5871 -4.7739 -4.7739 -4.5037 -4.5037 2.5248 2.5248 2.6151 2.6151 3.7827 3.7827 3.9691 3.9691 4.1962 4.1962 4.7573 4.7573 6.3843 6.3843 10.8159 10.8159 10.8659 10.8659 11.2827 11.2827 k = 0.0128 0.5000-0.0000 ( 2104 PWs) bands (ev): -20.8096 -20.8096 -5.5871 -5.5871 -4.7740 -4.7740 -4.5040 -4.5040 2.5249 2.5249 2.6150 2.6150 3.7828 3.7828 3.9690 3.9690 4.1957 4.1957 4.7571 4.7571 6.3873 6.3873 10.8150 10.8150 10.8678 10.8678 11.2816 11.2816 k = 0.0256 0.5000-0.0000 ( 2104 PWs) bands (ev): -20.8095 -20.8095 -5.5870 -5.5870 -4.7742 -4.7742 -4.5048 -4.5048 2.5250 2.5250 2.6146 2.6146 3.7833 3.7833 3.9687 3.9687 4.1941 4.1941 4.7565 4.7565 6.3962 6.3962 10.8121 10.8121 10.8735 10.8735 11.2787 11.2787 k = 0.0385 0.5000-0.0000 ( 2114 PWs) bands (ev): -20.8094 -20.8094 -5.5870 -5.5870 -4.7746 -4.7746 -4.5062 -4.5062 2.5251 2.5251 2.6141 2.6141 3.7839 3.7839 3.9682 3.9682 4.1915 4.1915 4.7556 4.7556 6.4110 6.4110 10.8064 10.8064 10.8829 10.8829 11.2748 11.2748 k = 0.0513 0.5000-0.0000 ( 2114 PWs) bands (ev): -20.8092 -20.8092 -5.5870 -5.5870 -4.7752 -4.7752 -4.5080 -4.5080 2.5253 2.5253 2.6134 2.6134 3.7848 3.7848 3.9676 3.9676 4.1878 4.1878 4.7543 4.7543 6.4316 6.4316 10.7968 10.7968 10.8960 10.8960 11.2712 11.2712 k = 0.0641 0.5000-0.0000 ( 2114 PWs) bands (ev): -20.8089 -20.8089 -5.5869 -5.5869 -4.7759 -4.7759 -4.5104 -4.5104 2.5255 2.5255 2.6125 2.6125 3.7859 3.7859 3.9670 3.9670 4.1833 4.1833 4.7528 4.7528 6.4578 6.4578 10.7820 10.7820 10.9126 10.9126 11.2696 11.2696 k = 0.0769 0.5000-0.0000 ( 2122 PWs) bands (ev): -20.8085 -20.8085 -5.5869 -5.5869 -4.7769 -4.7769 -4.5131 -4.5131 2.5256 2.5256 2.6114 2.6114 3.7871 3.7871 3.9664 3.9664 4.1779 4.1779 4.7511 4.7511 6.4896 6.4896 10.7605 10.7605 10.9326 10.9326 11.2720 11.2720 k = 0.0897 0.5000-0.0000 ( 2122 PWs) bands (ev): -20.8081 -20.8081 -5.5869 -5.5869 -4.7780 -4.7780 -4.5162 -4.5162 2.5256 2.5256 2.6102 2.6102 3.7884 3.7884 3.9660 3.9660 4.1717 4.1717 4.7492 4.7492 6.5267 6.5267 10.7312 10.7312 10.9558 10.9558 11.2796 11.2796 k = 0.1026 0.5000-0.0000 ( 2126 PWs) bands (ev): -20.8076 -20.8076 -5.5870 -5.5870 -4.7794 -4.7794 -4.5195 -4.5195 2.5254 2.5254 2.6088 2.6088 3.7895 3.7895 3.9660 3.9660 4.1649 4.1649 4.7472 4.7472 6.5688 6.5688 10.6936 10.6936 10.9818 10.9818 11.2937 11.2937 k = 0.1154 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.8071 -20.8071 -5.5870 -5.5870 -4.7811 -4.7811 -4.5231 -4.5231 2.5251 2.5251 2.6073 2.6073 3.7904 3.7904 3.9664 3.9664 4.1576 4.1576 4.7452 4.7452 6.6159 6.6159 10.6477 10.6477 11.0104 11.0104 11.3146 11.3146 k = 0.1282 0.5000-0.0000 ( 2138 PWs) bands (ev): -20.8066 -20.8066 -5.5872 -5.5872 -4.7830 -4.7830 -4.5268 -4.5268 2.5245 2.5245 2.6057 2.6057 3.7910 3.7910 3.9675 3.9675 4.1500 4.1500 4.7434 4.7434 6.6677 6.6677 10.5940 10.5940 11.0413 11.0413 11.3423 11.3423 k = 0.1410 0.5000-0.0000 ( 2138 PWs) bands (ev): -20.8060 -20.8060 -5.5873 -5.5873 -4.7852 -4.7852 -4.5306 -4.5306 2.5236 2.5236 2.6040 2.6040 3.7910 3.7910 3.9694 3.9694 4.1422 4.1422 4.7417 4.7417 6.7238 6.7238 10.5335 10.5335 11.0739 11.0739 11.3765 11.3765 k = 0.1538 0.5000-0.0000 ( 2134 PWs) bands (ev): -20.8053 -20.8053 -5.5876 -5.5876 -4.7878 -4.7878 -4.5344 -4.5344 2.5225 2.5225 2.6022 2.6022 3.7903 3.7903 3.9722 3.9722 4.1344 4.1344 4.7403 4.7403 6.7841 6.7841 10.4669 10.4669 11.1078 11.1078 11.4167 11.4167 k = 0.1667 0.5000-0.0000 ( 2136 PWs) bands (ev): -20.8046 -20.8046 -5.5880 -5.5880 -4.7906 -4.7906 -4.5381 -4.5381 2.5209 2.5209 2.6003 2.6003 3.7887 3.7887 3.9759 3.9759 4.1268 4.1268 4.7392 4.7392 6.8484 6.8484 10.3953 10.3953 11.1425 11.1425 11.4625 11.4625 k = 0.1795 0.5000-0.0000 ( 2136 PWs) bands (ev): -20.8039 -20.8039 -5.5885 -5.5885 -4.7937 -4.7937 -4.5416 -4.5416 2.5190 2.5190 2.5984 2.5984 3.7862 3.7862 3.9802 3.9802 4.1200 4.1200 4.7387 4.7387 6.9162 6.9162 10.3194 10.3194 11.1773 11.1773 11.5135 11.5135 k = 0.1923 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.8031 -20.8031 -5.5890 -5.5890 -4.7972 -4.7972 -4.5450 -4.5450 2.5168 2.5168 2.5964 2.5964 3.7828 3.7828 3.9849 3.9849 4.1142 4.1142 4.7387 4.7387 6.9875 6.9875 10.2401 10.2401 11.2115 11.2115 11.5694 11.5694 k = 0.2051 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.8024 -20.8024 -5.5897 -5.5897 -4.8009 -4.8009 -4.5481 -4.5481 2.5142 2.5142 2.5942 2.5942 3.7785 3.7785 3.9892 3.9892 4.1101 4.1101 4.7395 4.7395 7.0618 7.0618 10.1580 10.1580 11.2443 11.2443 11.6298 11.6298 k = 0.2179 0.5000-0.0000 ( 2128 PWs) bands (ev): -20.8016 -20.8016 -5.5906 -5.5906 -4.8049 -4.8049 -4.5509 -4.5509 2.5114 2.5114 2.5920 2.5920 3.7734 3.7734 3.9927 3.9927 4.1084 4.1084 4.7411 4.7411 7.1389 7.1389 10.0738 10.0738 11.2750 11.2750 11.6946 11.6946 k = 0.2308 0.5000-0.0000 ( 2132 PWs) bands (ev): -20.8008 -20.8008 -5.5916 -5.5916 -4.8092 -4.8092 -4.5534 -4.5534 2.5082 2.5082 2.5897 2.5897 3.7674 3.7674 3.9943 3.9943 4.1098 4.1098 4.7435 4.7435 7.2186 7.2186 9.9883 9.9883 11.3025 11.3025 11.7634 11.7634 k = 0.2436 0.5000-0.0000 ( 2132 PWs) bands (ev): -20.7999 -20.7999 -5.5927 -5.5927 -4.8136 -4.8136 -4.5556 -4.5556 2.5048 2.5048 2.5872 2.5872 3.7609 3.7609 3.9939 3.9939 4.1144 4.1144 4.7471 4.7471 7.3005 7.3005 9.9019 9.9019 11.3260 11.3260 11.8361 11.8361 k = 0.2564 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.7991 -20.7991 -5.5939 -5.5939 -4.8182 -4.8182 -4.5575 -4.5575 2.5012 2.5012 2.5846 2.5846 3.7538 3.7538 3.9912 3.9912 4.1220 4.1220 4.7517 4.7517 7.3842 7.3842 9.8153 9.8153 11.3445 11.3445 11.9125 11.9125 k = 0.2692 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.7983 -20.7983 -5.5953 -5.5953 -4.8228 -4.8228 -4.5590 -4.5590 2.4975 2.4975 2.5820 2.5820 3.7463 3.7463 3.9868 3.9868 4.1322 4.1322 4.7577 4.7577 7.4695 7.4695 9.7290 9.7290 11.3573 11.3573 11.9924 11.9924 k = 0.2821 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.7975 -20.7975 -5.5968 -5.5968 -4.8275 -4.8275 -4.5602 -4.5602 2.4936 2.4936 2.5792 2.5792 3.7385 3.7385 3.9812 3.9812 4.1442 4.1442 4.7649 4.7649 7.5560 7.5560 9.6436 9.6436 11.3636 11.3636 12.0757 12.0757 k = 0.2949 0.5000-0.0000 ( 2138 PWs) bands (ev): -20.7967 -20.7967 -5.5984 -5.5984 -4.8322 -4.8322 -4.5612 -4.5612 2.4896 2.4896 2.5764 2.5764 3.7306 3.7306 3.9747 3.9747 4.1572 4.1572 4.7734 4.7734 7.6432 7.6432 9.5597 9.5597 11.3627 11.3627 12.1622 12.1622 k = 0.3077 0.5000-0.0000 ( 2134 PWs) bands (ev): -20.7959 -20.7959 -5.6000 -5.6000 -4.8368 -4.8368 -4.5619 -4.5619 2.4857 2.4857 2.5735 2.5735 3.7226 3.7226 3.9677 3.9677 4.1708 4.1708 4.7834 4.7834 7.7306 7.7306 9.4778 9.4778 11.3543 11.3543 12.2517 12.2517 k = 0.3205 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.7952 -20.7952 -5.6018 -5.6018 -4.8414 -4.8414 -4.5624 -4.5624 2.4818 2.4818 2.5707 2.5707 3.7147 3.7147 3.9606 3.9606 4.1844 4.1844 4.7947 4.7947 7.8178 7.8178 9.3986 9.3986 11.3385 11.3385 12.3441 12.3441 k = 0.3333 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.7944 -20.7944 -5.6036 -5.6036 -4.8457 -4.8457 -4.5626 -4.5626 2.4779 2.4779 2.5678 2.5678 3.7069 3.7069 3.9535 3.9535 4.1977 4.1977 4.8072 4.8072 7.9041 7.9041 9.3228 9.3228 11.3152 11.3152 12.4392 12.4392 k = 0.3462 0.5000-0.0000 ( 2130 PWs) bands (ev): -20.7937 -20.7937 -5.6054 -5.6054 -4.8499 -4.8499 -4.5627 -4.5627 2.4741 2.4741 2.5649 2.5649 3.6993 3.6993 3.9465 3.9465 4.2104 4.2104 4.8208 4.8208 7.9887 7.9887 9.2510 9.2510 11.2851 11.2851 12.5368 12.5368 k = 0.3590 0.5000-0.0000 ( 2132 PWs) bands (ev): -20.7931 -20.7931 -5.6073 -5.6073 -4.8538 -4.8538 -4.5627 -4.5627 2.4705 2.4705 2.5622 2.5622 3.6921 3.6921 3.9398 3.9398 4.2222 4.2222 4.8353 4.8353 8.0707 8.0707 9.1842 9.1842 11.2488 11.2488 12.6367 12.6367 k = 0.3718 0.5000-0.0000 ( 2132 PWs) bands (ev): -20.7925 -20.7925 -5.6091 -5.6091 -4.8574 -4.8574 -4.5626 -4.5626 2.4670 2.4670 2.5595 2.5595 3.6852 3.6852 3.9335 3.9335 4.2331 4.2331 4.8504 4.8504 8.1491 8.1491 9.1231 9.1231 11.2075 11.2075 12.7387 12.7387 k = 0.3846 0.5000-0.0000 ( 2132 PWs) bands (ev): -20.7919 -20.7919 -5.6108 -5.6108 -4.8608 -4.8608 -4.5623 -4.5623 2.4638 2.4638 2.5570 2.5570 3.6788 3.6788 3.9277 3.9277 4.2429 4.2429 4.8658 4.8658 8.2225 8.2225 9.0690 9.0690 11.1624 11.1624 12.8425 12.8425 k = 0.3974 0.5000-0.0000 ( 2128 PWs) bands (ev): -20.7914 -20.7914 -5.6125 -5.6125 -4.8638 -4.8638 -4.5621 -4.5621 2.4608 2.4608 2.5547 2.5547 3.6728 3.6728 3.9223 3.9223 4.2516 4.2516 4.8811 4.8811 8.2893 8.2893 9.0230 9.0230 11.1150 11.1150 12.9477 12.9477 k = 0.4103 0.5000-0.0000 ( 2134 PWs) bands (ev): -20.7909 -20.7909 -5.6140 -5.6140 -4.8665 -4.8665 -4.5618 -4.5618 2.4581 2.4581 2.5525 2.5525 3.6675 3.6675 3.9174 3.9174 4.2592 4.2592 4.8959 4.8959 8.3475 8.3475 8.9865 8.9865 11.0667 11.0667 13.0536 13.0536 k = 0.4231 0.5000-0.0000 ( 2140 PWs) bands (ev): -20.7905 -20.7905 -5.6154 -5.6154 -4.8689 -4.8689 -4.5615 -4.5615 2.4558 2.4558 2.5506 2.5506 3.6627 3.6627 3.9132 3.9132 4.2656 4.2656 4.9098 4.9098 8.3954 8.3954 8.9605 8.9605 11.0194 11.0194 13.1596 13.1596 k = 0.4359 0.5000-0.0000 ( 2140 PWs) bands (ev): -20.7901 -20.7901 -5.6166 -5.6166 -4.8709 -4.8709 -4.5612 -4.5612 2.4537 2.4537 2.5489 2.5489 3.6586 3.6586 3.9095 3.9095 4.2710 4.2710 4.9224 4.9224 8.4318 8.4318 8.9454 8.9454 10.9749 10.9749 13.2642 13.2642 k = 0.4487 0.5000-0.0000 ( 2136 PWs) bands (ev): -20.7899 -20.7899 -5.6177 -5.6177 -4.8726 -4.8726 -4.5609 -4.5609 2.4520 2.4520 2.5476 2.5476 3.6552 3.6552 3.9065 3.9065 4.2753 4.2753 4.9333 4.9333 8.4568 8.4568 8.9402 8.9402 10.9350 10.9350 13.3653 13.3653 k = 0.4615 0.5000-0.0000 ( 2144 PWs) bands (ev): -20.7896 -20.7896 -5.6185 -5.6185 -4.8739 -4.8739 -4.5607 -4.5607 2.4506 2.4506 2.5465 2.5465 3.6526 3.6526 3.9041 3.9041 4.2786 4.2786 4.9422 4.9422 8.4719 8.4719 8.9419 8.9419 10.9016 10.9016 13.4587 13.4587 k = 0.4744 0.5000-0.0000 ( 2148 PWs) bands (ev): -20.7895 -20.7895 -5.6191 -5.6191 -4.8748 -4.8748 -4.5605 -4.5605 2.4496 2.4496 2.5457 2.5457 3.6506 3.6506 3.9024 3.9024 4.2810 4.2810 4.9488 4.9488 8.4800 8.4800 8.9469 8.9469 10.8763 10.8763 13.5357 13.5357 k = 0.4872 0.5000-0.0000 ( 2160 PWs) bands (ev): -20.7894 -20.7894 -5.6195 -5.6195 -4.8754 -4.8754 -4.5604 -4.5604 2.4491 2.4491 2.5452 2.5452 3.6495 3.6495 3.9014 3.9014 4.2823 4.2823 4.9528 4.9528 8.4836 8.4836 8.9515 8.9515 10.8605 10.8605 13.5814 13.5814 k = 0.5000 0.5000-0.0000 ( 2160 PWs) bands (ev): -20.7893 -20.7893 -5.6196 -5.6196 -4.8756 -4.8756 -4.5604 -4.5604 2.4489 2.4489 2.5450 2.5450 3.6491 3.6491 3.9010 3.9010 4.2828 4.2828 4.9542 4.9542 8.4846 8.4846 8.9533 8.9533 10.8551 10.8551 13.5933 13.5933 k = 0.5000 0.5000-0.0000 ( 2160 PWs) bands (ev): -20.7893 -20.7893 -5.6196 -5.6196 -4.8756 -4.8756 -4.5604 -4.5604 2.4489 2.4489 2.5450 2.5450 3.6491 3.6491 3.9010 3.9010 4.2828 4.2828 4.9542 4.9542 8.4846 8.4846 8.9533 8.9533 10.8551 10.8551 13.5933 13.5933 k = 0.4909 0.4909-0.0000 ( 2160 PWs) bands (ev): -20.7894 -20.7894 -5.6195 -5.6195 -4.8754 -4.8754 -4.5604 -4.5604 2.4491 2.4491 2.5452 2.5452 3.6495 3.6495 3.9014 3.9014 4.2823 4.2823 4.9528 4.9528 8.4837 8.4837 8.9514 8.9514 10.8605 10.8605 13.5816 13.5816 k = 0.4818 0.4818-0.0000 ( 2148 PWs) bands (ev): -20.7895 -20.7895 -5.6191 -5.6191 -4.8748 -4.8748 -4.5605 -4.5605 2.4496 2.4496 2.5457 2.5457 3.6506 3.6506 3.9024 3.9024 4.2810 4.2810 4.9487 4.9487 8.4807 8.4807 8.9461 8.9461 10.8765 10.8765 13.5373 13.5373 k = 0.4727 0.4727-0.0000 ( 2148 PWs) bands (ev): -20.7896 -20.7896 -5.6185 -5.6185 -4.8739 -4.8739 -4.5607 -4.5607 2.4506 2.4506 2.5465 2.5465 3.6526 3.6526 3.9041 3.9041 4.2787 4.2787 4.9418 4.9418 8.4754 8.4754 8.9384 8.9384 10.9022 10.9022 13.4630 13.4630 k = 0.4636 0.4636-0.0000 ( 2142 PWs) bands (ev): -20.7899 -20.7899 -5.6176 -5.6176 -4.8726 -4.8726 -4.5609 -4.5609 2.4520 2.4520 2.5475 2.5475 3.6552 3.6552 3.9065 3.9065 4.2755 4.2755 4.9321 4.9321 8.4675 8.4675 8.9296 8.9296 10.9365 10.9365 13.3732 13.3732 k = 0.4545 0.4545-0.0000 ( 2146 PWs) bands (ev): -20.7902 -20.7902 -5.6165 -5.6165 -4.8709 -4.8709 -4.5612 -4.5612 2.4537 2.4537 2.5489 2.5489 3.6585 3.6585 3.9095 3.9095 4.2714 4.2714 4.9196 4.9196 8.4566 8.4566 8.9215 8.9215 10.9780 10.9780 13.2767 13.2767 k = 0.4455 0.4455-0.0000 ( 2142 PWs) bands (ev): -20.7905 -20.7905 -5.6152 -5.6152 -4.8688 -4.8688 -4.5616 -4.5616 2.4557 2.4557 2.5505 2.5505 3.6624 3.6624 3.9131 3.9131 4.2665 4.2665 4.9041 4.9041 8.4425 8.4425 8.9157 8.9157 11.0251 11.0251 13.1778 13.1778 k = 0.4364 0.4364-0.0000 ( 2140 PWs) bands (ev): -20.7909 -20.7909 -5.6135 -5.6135 -4.8664 -4.8664 -4.5620 -4.5620 2.4580 2.4580 2.5523 2.5523 3.6668 3.6668 3.9172 3.9172 4.2609 4.2609 4.8857 4.8857 8.4253 8.4253 8.9135 8.9135 11.0763 11.0763 13.0787 13.0787 k = 0.4273 0.4273-0.0000 ( 2134 PWs) bands (ev): -20.7914 -20.7914 -5.6117 -5.6117 -4.8635 -4.8635 -4.5624 -4.5624 2.4606 2.4606 2.5543 2.5543 3.6716 3.6716 3.9219 3.9219 4.2545 4.2545 4.8643 4.8643 8.4057 8.4057 8.9157 8.9157 11.1299 11.1299 12.9808 12.9808 k = 0.4182 0.4182-0.0000 ( 2126 PWs) bands (ev): -20.7920 -20.7920 -5.6096 -5.6096 -4.8603 -4.8603 -4.5628 -4.5628 2.4634 2.4634 2.5564 2.5564 3.6767 3.6767 3.9271 3.9271 4.2474 4.2474 4.8398 4.8398 8.3845 8.3845 8.9226 8.9226 11.1845 11.1845 12.8850 12.8850 k = 0.4091 0.4091-0.0000 ( 2130 PWs) bands (ev): -20.7926 -20.7926 -5.6073 -5.6073 -4.8567 -4.8567 -4.5633 -4.5633 2.4665 2.4665 2.5587 2.5587 3.6820 3.6820 3.9326 3.9326 4.2398 4.2398 4.8123 4.8123 8.3629 8.3629 8.9344 8.9344 11.2387 11.2387 12.7919 12.7919 k = 0.4000 0.4000-0.0000 ( 2128 PWs) bands (ev): -20.7932 -20.7932 -5.6047 -5.6047 -4.8527 -4.8527 -4.5638 -4.5638 2.4696 2.4696 2.5609 2.5609 3.6873 3.6873 3.9384 3.9384 4.2316 4.2316 4.7817 4.7817 8.3422 8.3422 8.9506 8.9506 11.2915 11.2915 12.7020 12.7020 k = 0.3909 0.3909-0.0000 ( 2126 PWs) bands (ev): -20.7940 -20.7940 -5.6019 -5.6019 -4.8484 -4.8484 -4.5643 -4.5643 2.4729 2.4729 2.5632 2.5632 3.6924 3.6924 3.9445 3.9445 4.2229 4.2229 4.7482 4.7482 8.3235 8.3235 8.9710 8.9710 11.3416 11.3416 12.6155 12.6155 k = 0.3818 0.3818-0.0000 ( 2126 PWs) bands (ev): -20.7947 -20.7947 -5.5988 -5.5988 -4.8436 -4.8436 -4.5648 -4.5648 2.4763 2.4763 2.5654 2.5654 3.6971 3.6971 3.9507 3.9507 4.2140 4.2140 4.7118 4.7118 8.3080 8.3080 8.9952 8.9952 11.3883 11.3883 12.5328 12.5328 k = 0.3727 0.3727-0.0000 ( 2132 PWs) bands (ev): -20.7956 -20.7956 -5.5955 -5.5955 -4.8385 -4.8385 -4.5653 -4.5653 2.4797 2.4797 2.5675 2.5675 3.7012 3.7012 3.9568 3.9568 4.2048 4.2048 4.6726 4.6726 8.2967 8.2967 9.0229 9.0229 11.4309 11.4309 12.4540 12.4540 k = 0.3636 0.3636-0.0000 ( 2132 PWs) bands (ev): -20.7964 -20.7964 -5.5920 -5.5920 -4.8330 -4.8330 -4.5657 -4.5657 2.4831 2.4831 2.5694 2.5694 3.7044 3.7044 3.9628 3.9628 4.1955 4.1955 4.6311 4.6311 8.2904 8.2904 9.0536 9.0536 11.4687 11.4687 12.3795 12.3795 k = 0.3545 0.3545-0.0000 ( 2136 PWs) bands (ev): -20.7974 -20.7974 -5.5882 -5.5882 -4.8271 -4.8271 -4.5661 -4.5661 2.4865 2.4865 2.5712 2.5712 3.7063 3.7063 3.9685 3.9685 4.1862 4.1862 4.5874 4.5874 8.2898 8.2898 9.0872 9.0872 11.5015 11.5015 12.3093 12.3093 k = 0.3455 0.3455-0.0000 ( 2135 PWs) bands (ev): -20.7983 -20.7983 -5.5843 -5.5843 -4.8208 -4.8208 -4.5665 -4.5665 2.4898 2.4898 2.5727 2.5727 3.7066 3.7066 3.9737 3.9737 4.1771 4.1771 4.5422 4.5422 8.2953 8.2953 9.1233 9.1233 11.5289 11.5289 12.2436 12.2436 k = 0.3364 0.3364-0.0000 ( 2135 PWs) bands (ev): -20.7993 -20.7993 -5.5801 -5.5801 -4.8141 -4.8141 -4.5668 -4.5668 2.4929 2.4929 2.5740 2.5740 3.7048 3.7048 3.9782 3.9782 4.1684 4.1684 4.4959 4.4959 8.3074 8.3074 9.1618 9.1618 11.5508 11.5508 12.1825 12.1825 k = 0.3273 0.3273-0.0000 ( 2135 PWs) bands (ev): -20.8004 -20.8004 -5.5757 -5.5757 -4.8071 -4.8071 -4.5670 -4.5670 2.4960 2.4960 2.5750 2.5750 3.7003 3.7003 3.9818 3.9818 4.1602 4.1602 4.4493 4.4493 8.3263 8.3263 9.2025 9.2025 11.5675 11.5675 12.1261 12.1261 k = 0.3182 0.3182-0.0000 ( 2135 PWs) bands (ev): -20.8014 -20.8014 -5.5711 -5.5711 -4.7998 -4.7998 -4.5671 -4.5671 2.4988 2.4988 2.5756 2.5756 3.6924 3.6924 3.9844 3.9844 4.1527 4.1527 4.4033 4.4033 8.3521 8.3521 9.2451 9.2451 11.5789 11.5789 12.0746 12.0746 k = 0.3091 0.3091-0.0000 ( 2135 PWs) bands (ev): -20.8025 -20.8025 -5.5663 -5.5663 -4.7921 -4.7921 -4.5672 -4.5672 2.5015 2.5015 2.5759 2.5759 3.6804 3.6804 3.9857 3.9857 4.1460 4.1460 4.3589 4.3589 8.3851 8.3851 9.2897 9.2897 11.5855 11.5855 12.0280 12.0280 k = 0.3000 0.3000-0.0000 ( 2135 PWs) bands (ev): -20.8037 -20.8037 -5.5613 -5.5613 -4.7841 -4.7841 -4.5671 -4.5671 2.5039 2.5039 2.5758 2.5758 3.6635 3.6635 3.9857 3.9857 4.1400 4.1400 4.3172 4.3172 8.4251 8.4251 9.3359 9.3359 11.5876 11.5876 11.9863 11.9863 k = 0.2909 0.2909-0.0000 ( 2127 PWs) bands (ev): -20.8048 -20.8048 -5.5562 -5.5562 -4.7757 -4.7757 -4.5670 -4.5670 2.5061 2.5061 2.5754 2.5754 3.6410 3.6410 3.9845 3.9845 4.1345 4.1345 4.2794 4.2794 8.4720 8.4720 9.3838 9.3838 11.5857 11.5857 11.9495 11.9495 k = 0.2818 0.2818-0.0000 ( 2133 PWs) bands (ev): -20.8060 -20.8060 -5.5509 -5.5509 -4.7671 -4.7671 -4.5667 -4.5667 2.5079 2.5079 2.5745 2.5745 3.6122 3.6122 3.9824 3.9824 4.1288 4.1288 4.2468 4.2468 8.5258 8.5258 9.4333 9.4333 11.5804 11.5804 11.9176 11.9176 k = 0.2727 0.2727-0.0000 ( 2131 PWs) bands (ev): -20.8072 -20.8072 -5.5454 -5.5454 -4.7582 -4.7582 -4.5663 -4.5663 2.5096 2.5096 2.5732 2.5732 3.5770 3.5770 3.9796 3.9796 4.1217 4.1217 4.2206 4.2206 8.5862 8.5862 9.4841 9.4841 11.5722 11.5722 11.8905 11.8905 k = 0.2636 0.2636-0.0000 ( 2125 PWs) bands (ev): -20.8084 -20.8084 -5.5399 -5.5399 -4.7490 -4.7490 -4.5658 -4.5658 2.5109 2.5109 2.5716 2.5716 3.5355 3.5355 3.9764 3.9764 4.1123 4.1123 4.2019 4.2019 8.6530 8.6530 9.5364 9.5364 11.5618 11.5618 11.8681 11.8681 k = 0.2545 0.2545-0.0000 ( 2125 PWs) bands (ev): -20.8096 -20.8096 -5.5342 -5.5342 -4.7396 -4.7396 -4.5652 -4.5652 2.5119 2.5119 2.5695 2.5695 3.4882 3.4882 3.9731 3.9731 4.1002 4.1002 4.1905 4.1905 8.7260 8.7260 9.5899 9.5899 11.5496 11.5496 11.8504 11.8504 k = 0.2455 0.2455-0.0000 ( 2125 PWs) bands (ev): -20.8108 -20.8108 -5.5285 -5.5285 -4.7300 -4.7300 -4.5644 -4.5644 2.5126 2.5126 2.5671 2.5671 3.4360 3.4360 3.9698 3.9698 4.0863 4.0863 4.1847 4.1847 8.8047 8.8047 9.6447 9.6447 11.5363 11.5363 11.8373 11.8373 k = 0.2364 0.2364-0.0000 ( 2121 PWs) bands (ev): -20.8120 -20.8120 -5.5226 -5.5226 -4.7202 -4.7202 -4.5635 -4.5635 2.5129 2.5129 2.5642 2.5642 3.3797 3.3797 3.9667 3.9667 4.0720 4.0720 4.1827 4.1827 8.8889 8.8889 9.7008 9.7008 11.5223 11.5223 11.8286 11.8286 k = 0.2273 0.2273-0.0000 ( 2123 PWs) bands (ev): -20.8133 -20.8133 -5.5168 -5.5168 -4.7103 -4.7103 -4.5626 -4.5626 2.5130 2.5130 2.5611 2.5611 3.3203 3.3203 3.9637 3.9637 4.0581 4.0581 4.1828 4.1828 8.9781 8.9781 9.7580 9.7580 11.5080 11.5080 11.8245 11.8245 k = 0.2182 0.2182-0.0000 ( 2127 PWs) bands (ev): -20.8145 -20.8145 -5.5109 -5.5109 -4.7002 -4.7002 -4.5614 -4.5614 2.5128 2.5128 2.5576 2.5576 3.2587 3.2587 3.9608 3.9608 4.0450 4.0450 4.1842 4.1842 9.0719 9.0719 9.8164 9.8164 11.4937 11.4937 11.8248 11.8248 k = 0.2091 0.2091-0.0000 ( 2123 PWs) bands (ev): -20.8157 -20.8157 -5.5050 -5.5050 -4.6901 -4.6901 -4.5602 -4.5602 2.5122 2.5122 2.5538 2.5538 3.1957 3.1957 3.9581 3.9581 4.0327 4.0327 4.1864 4.1864 9.1698 9.1698 9.8760 9.8760 11.4799 11.4799 11.8295 11.8295 k = 0.2000 0.2000-0.0000 ( 2123 PWs) bands (ev): -20.8169 -20.8169 -5.4991 -5.4991 -4.6799 -4.6799 -4.5589 -4.5589 2.5114 2.5114 2.5497 2.5497 3.1320 3.1320 3.9554 3.9554 4.0213 4.0213 4.1890 4.1890 9.2711 9.2711 9.9368 9.9368 11.4669 11.4669 11.8386 11.8386 k = 0.1909 0.1909-0.0000 ( 2127 PWs) bands (ev): -20.8180 -20.8180 -5.4933 -5.4933 -4.6697 -4.6697 -4.5575 -4.5575 2.5104 2.5104 2.5454 2.5454 3.0681 3.0681 3.9527 3.9527 4.0107 4.0107 4.1918 4.1918 9.3752 9.3752 9.9988 9.9988 11.4549 11.4549 11.8520 11.8520 k = 0.1818 0.1818-0.0000 ( 2123 PWs) bands (ev): -20.8192 -20.8192 -5.4875 -5.4875 -4.6595 -4.6595 -4.5560 -4.5560 2.5091 2.5091 2.5409 2.5409 3.0048 3.0048 3.9500 3.9500 4.0008 4.0008 4.1946 4.1946 9.4814 9.4814 10.0620 10.0620 11.4445 11.4445 11.8695 11.8695 k = 0.1727 0.1727-0.0000 ( 2135 PWs) bands (ev): -20.8203 -20.8203 -5.4819 -5.4819 -4.6494 -4.6494 -4.5544 -4.5544 2.5075 2.5075 2.5362 2.5362 2.9423 2.9423 3.9472 3.9472 3.9916 3.9916 4.1974 4.1974 9.5889 9.5889 10.1265 10.1265 11.4358 11.4358 11.8910 11.8910 k = 0.1636 0.1636-0.0000 ( 2135 PWs) bands (ev): -20.8214 -20.8214 -5.4764 -5.4764 -4.6394 -4.6394 -4.5528 -4.5528 2.5057 2.5057 2.5313 2.5313 2.8811 2.8811 3.9445 3.9445 3.9831 3.9831 4.2001 4.2001 9.6966 9.6966 10.1923 10.1923 11.4295 11.4295 11.9164 11.9164 k = 0.1545 0.1545-0.0000 ( 2119 PWs) bands (ev): -20.8224 -20.8224 -5.4710 -5.4710 -4.6295 -4.6295 -4.5511 -4.5511 2.5037 2.5037 2.5263 2.5263 2.8217 2.8217 3.9417 3.9417 3.9751 3.9751 4.2027 4.2027 9.8035 9.8035 10.2593 10.2593 11.4258 11.4258 11.9456 11.9456 k = 0.1455 0.1455-0.0000 ( 2127 PWs) bands (ev): -20.8234 -20.8234 -5.4658 -5.4658 -4.6199 -4.6199 -4.5494 -4.5494 2.5014 2.5014 2.5212 2.5212 2.7645 2.7645 3.9389 3.9389 3.9677 3.9677 4.2052 4.2052 9.9084 9.9084 10.3272 10.3272 11.4253 11.4253 11.9785 11.9785 k = 0.1364 0.1364-0.0000 ( 2127 PWs) bands (ev): -20.8244 -20.8244 -5.4607 -5.4607 -4.6105 -4.6105 -4.5476 -4.5476 2.4989 2.4989 2.5159 2.5159 2.7098 2.7098 3.9361 3.9361 3.9608 3.9608 4.2074 4.2074 10.0104 10.0104 10.3957 10.3957 11.4285 11.4285 12.0150 12.0150 k = 0.1273 0.1273-0.0000 ( 2127 PWs) bands (ev): -20.8253 -20.8253 -5.4559 -5.4559 -4.6014 -4.6014 -4.5459 -4.5459 2.4957 2.4957 2.5106 2.5106 2.6582 2.6582 3.9334 3.9334 3.9543 3.9543 4.2095 4.2095 10.1083 10.1083 10.4639 10.4639 11.4358 11.4358 12.0552 12.0552 k = 0.1182 0.1182-0.0000 ( 2125 PWs) bands (ev): -20.8262 -20.8262 -5.4513 -5.4513 -4.5927 -4.5927 -4.5442 -4.5442 2.4912 2.4912 2.5053 2.5053 2.6107 2.6107 3.9307 3.9307 3.9484 3.9484 4.2115 4.2115 10.2014 10.2014 10.5307 10.5307 11.4477 11.4477 12.0992 12.0992 k = 0.1091 0.1091-0.0000 ( 2123 PWs) bands (ev): -20.8270 -20.8270 -5.4470 -5.4470 -4.5844 -4.5844 -4.5426 -4.5426 2.4834 2.4834 2.5006 2.5006 2.5690 2.5690 3.9280 3.9280 3.9429 3.9429 4.2132 4.2132 10.2893 10.2893 10.5944 10.5944 11.4640 11.4640 12.1474 12.1474 k = 0.1000 0.1000-0.0000 ( 2119 PWs) bands (ev): -20.8278 -20.8278 -5.4430 -5.4430 -4.5765 -4.5765 -4.5409 -4.5409 2.4684 2.4684 2.4968 2.4968 2.5370 2.5370 3.9255 3.9255 3.9378 3.9378 4.2148 4.2148 10.3719 10.3719 10.6533 10.6533 11.4843 11.4843 12.2002 12.2002 k = 0.0909 0.0909-0.0000 ( 2123 PWs) bands (ev): -20.8285 -20.8285 -5.4392 -5.4392 -4.5691 -4.5691 -4.5394 -4.5394 2.4437 2.4437 2.4938 2.4938 2.5173 2.5173 3.9232 3.9232 3.9332 3.9332 4.2162 4.2162 10.4493 10.4493 10.7059 10.7059 11.5073 11.5073 12.2583 12.2583 k = 0.0818 0.0818-0.0000 ( 2117 PWs) bands (ev): -20.8291 -20.8291 -5.4358 -5.4358 -4.5622 -4.5622 -4.5380 -4.5380 2.4135 2.4135 2.4913 2.4913 2.5065 2.5065 3.9210 3.9210 3.9290 3.9290 4.2175 4.2175 10.5218 10.5218 10.7511 10.7511 11.5311 11.5311 12.3224 12.3224 k = 0.0727 0.0727-0.0000 ( 2113 PWs) bands (ev): -20.8297 -20.8297 -5.4326 -5.4326 -4.5559 -4.5559 -4.5366 -4.5366 2.3830 2.3830 2.4892 2.4892 2.4996 2.4996 3.9189 3.9189 3.9252 3.9252 4.2186 4.2186 10.5894 10.5894 10.7886 10.7886 11.5533 11.5533 12.3927 12.3927 k = 0.0636 0.0636-0.0000 ( 2111 PWs) bands (ev): -20.8302 -20.8302 -5.4298 -5.4298 -4.5503 -4.5503 -4.5354 -4.5354 2.3545 2.3545 2.4873 2.4873 2.4947 2.4947 3.9171 3.9171 3.9219 3.9219 4.2195 4.2195 10.6522 10.6522 10.8189 10.8189 11.5716 11.5716 12.4687 12.4687 k = 0.0545 0.0545-0.0000 ( 2105 PWs) bands (ev): -20.8307 -20.8307 -5.4274 -5.4274 -4.5453 -4.5453 -4.5343 -4.5343 2.3290 2.3290 2.4857 2.4857 2.4908 2.4908 3.9155 3.9155 3.9190 3.9190 4.2204 4.2204 10.7098 10.7098 10.8427 10.8427 11.5844 11.5844 12.5491 12.5491 k = 0.0455 0.0455-0.0000 ( 2105 PWs) bands (ev): -20.8311 -20.8311 -5.4253 -5.4253 -4.5411 -4.5411 -4.5334 -4.5334 2.3070 2.3070 2.4844 2.4844 2.4878 2.4878 3.9141 3.9141 3.9165 3.9165 4.2210 4.2210 10.7617 10.7617 10.8610 10.8610 11.5914 11.5914 12.6310 12.6310 k = 0.0364 0.0364-0.0000 ( 2105 PWs) bands (ev): -20.8314 -20.8314 -5.4236 -5.4236 -4.5375 -4.5375 -4.5326 -4.5326 2.2888 2.2888 2.4832 2.4832 2.4854 2.4854 3.9129 3.9129 3.9145 3.9145 4.2216 4.2216 10.8069 10.8069 10.8746 10.8746 11.5932 11.5932 12.7103 12.7104 k = 0.0273 0.0273-0.0000 ( 2105 PWs) bands (ev): -20.8317 -20.8317 -5.4223 -5.4223 -4.5347 -4.5347 -4.5319 -4.5319 2.2745 2.2745 2.4823 2.4823 2.4835 2.4835 3.9120 3.9120 3.9129 3.9129 4.2220 4.2220 10.8443 10.8443 10.8845 10.8845 11.5914 11.5914 12.7819 12.7819 k = 0.0182 0.0182-0.0000 ( 2105 PWs) bands (ev): -20.8319 -20.8319 -5.4213 -5.4213 -4.5327 -4.5327 -4.5315 -4.5315 2.2642 2.2642 2.4817 2.4817 2.4822 2.4822 3.9113 3.9113 3.9117 3.9117 4.2223 4.2223 10.8725 10.8725 10.8911 10.8911 11.5880 11.5880 12.8396 12.8396 k = 0.0091 0.0091-0.0000 ( 2103 PWs) bands (ev): -20.8320 -20.8320 -5.4207 -5.4207 -4.5315 -4.5315 -4.5312 -4.5312 2.2580 2.2580 2.4813 2.4813 2.4814 2.4814 3.9109 3.9109 3.9110 3.9110 4.2225 4.2225 10.8901 10.8901 10.8949 10.8949 11.5850 11.5850 12.8774 12.8774 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -20.8320 -20.8320 -5.4205 -5.4205 -4.5311 -4.5311 -4.5311 -4.5311 2.2559 2.2559 2.4812 2.4812 2.4812 2.4812 3.9108 3.9108 3.9108 3.9108 4.2225 4.2225 10.8961 10.8961 10.8961 10.8961 11.5838 11.5838 12.8905 12.8905 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -20.8320 -20.8320 -5.4205 -5.4205 -4.5311 -4.5311 -4.5311 -4.5311 2.2559 2.2559 2.4812 2.4812 2.4812 2.4812 3.9108 3.9108 3.9108 3.9108 4.2225 4.2225 10.8961 10.8961 10.8961 10.8961 11.5838 11.5838 12.8905 12.8905 k = 0.0075 0.0075 0.0075 ( 2103 PWs) bands (ev): -20.8320 -20.8320 -5.4207 -5.4207 -4.5314 -4.5314 -4.5313 -4.5313 2.2580 2.2580 2.4813 2.4813 2.4814 2.4814 3.9110 3.9110 3.9110 3.9110 4.2225 4.2225 10.8906 10.8906 10.8943 10.8943 11.5850 11.5850 12.8764 12.8764 k = 0.0149 0.0149 0.0149 ( 2106 PWs) bands (ev): -20.8319 -20.8319 -5.4213 -5.4213 -4.5324 -4.5324 -4.5319 -4.5319 2.2643 2.2643 2.4818 2.4818 2.4820 2.4820 3.9114 3.9114 3.9117 3.9117 4.2223 4.2223 10.8745 10.8745 10.8889 10.8889 11.5878 11.5878 12.8362 12.8362 k = 0.0224 0.0224 0.0224 ( 2106 PWs) bands (ev): -20.8317 -20.8317 -5.4223 -5.4223 -4.5339 -4.5339 -4.5328 -4.5328 2.2747 2.2747 2.4827 2.4827 2.4832 2.4832 3.9122 3.9122 3.9127 3.9127 4.2220 4.2220 10.8489 10.8489 10.8800 10.8800 11.5900 11.5900 12.7764 12.7764 k = 0.0299 0.0299 0.0299 ( 2106 PWs) bands (ev): -20.8314 -20.8314 -5.4236 -5.4236 -4.5361 -4.5361 -4.5341 -4.5341 2.2891 2.2891 2.4839 2.4839 2.4848 2.4848 3.9132 3.9132 3.9142 3.9142 4.2216 4.2216 10.8152 10.8152 10.8679 10.8679 11.5885 11.5885 12.7051 12.7051 k = 0.0373 0.0373 0.0373 ( 2106 PWs) bands (ev): -20.8311 -20.8311 -5.4254 -5.4254 -4.5389 -4.5389 -4.5357 -4.5357 2.3075 2.3075 2.4854 2.4854 2.4868 2.4868 3.9146 3.9146 3.9160 3.9160 4.2210 4.2210 10.7749 10.7749 10.8526 10.8526 11.5792 11.5792 12.6309 12.6309 k = 0.0448 0.0448 0.0448 ( 2106 PWs) bands (ev): -20.8307 -20.8307 -5.4274 -5.4274 -4.5422 -4.5422 -4.5377 -4.5377 2.3297 2.3297 2.4873 2.4873 2.4895 2.4895 3.9162 3.9162 3.9183 3.9183 4.2203 4.2203 10.7294 10.7294 10.8345 10.8345 11.5580 11.5580 12.5616 12.5616 k = 0.0522 0.0522 0.0522 ( 2112 PWs) bands (ev): -20.8302 -20.8302 -5.4299 -5.4299 -4.5460 -4.5460 -4.5401 -4.5401 2.3554 2.3554 2.4894 2.4894 2.4929 2.4929 3.9182 3.9182 3.9209 3.9209 4.2194 4.2194 10.6796 10.6796 10.8138 10.8138 11.5216 11.5216 12.5031 12.5031 k = 0.0597 0.0597 0.0597 ( 2118 PWs) bands (ev): -20.8297 -20.8297 -5.4327 -5.4327 -4.5503 -4.5503 -4.5428 -4.5428 2.3842 2.3842 2.4918 2.4918 2.4973 2.4973 3.9204 3.9204 3.9238 3.9238 4.2184 4.2184 10.6265 10.6265 10.7909 10.7909 11.4686 11.4686 12.4589 12.4589 k = 0.0672 0.0672 0.0672 ( 2118 PWs) bands (ev): -20.8291 -20.8291 -5.4358 -5.4358 -4.5551 -4.5551 -4.5458 -4.5458 2.4150 2.4150 2.4945 2.4945 2.5035 2.5035 3.9229 3.9229 3.9270 3.9270 4.2172 4.2172 10.5708 10.5708 10.7659 10.7659 11.3998 11.3998 12.4294 12.4294 k = 0.0746 0.0746 0.0746 ( 2118 PWs) bands (ev): -20.8284 -20.8284 -5.4392 -5.4392 -4.5603 -4.5603 -4.5492 -4.5492 2.4454 2.4454 2.4975 2.4975 2.5139 2.5139 3.9257 3.9257 3.9306 3.9306 4.2157 4.2157 10.5128 10.5128 10.7391 10.7391 11.3182 11.3182 12.4125 12.4125 k = 0.0821 0.0821 0.0821 ( 2121 PWs) bands (ev): -20.8277 -20.8277 -5.4428 -5.4428 -4.5659 -4.5659 -4.5528 -4.5528 2.4701 2.4701 2.5007 2.5007 2.5336 2.5336 3.9287 3.9287 3.9344 3.9344 4.2141 4.2141 10.4528 10.4528 10.7107 10.7107 11.2277 11.2277 12.4052 12.4052 k = 0.0896 0.0896 0.0896 ( 2121 PWs) bands (ev): -20.8269 -20.8269 -5.4468 -5.4468 -4.5719 -4.5719 -4.5568 -4.5568 2.4851 2.4851 2.5042 2.5042 2.5663 2.5663 3.9320 3.9320 3.9384 3.9384 4.2122 4.2122 10.3913 10.3913 10.6810 10.6810 11.1320 11.1320 12.4041 12.4041 k = 0.0970 0.0970 0.0970 ( 2127 PWs) bands (ev): -20.8260 -20.8260 -5.4510 -5.4510 -4.5781 -4.5781 -4.5611 -4.5611 2.4940 2.4940 2.5078 2.5078 2.6083 2.6083 3.9356 3.9356 3.9427 3.9427 4.2101 4.2101 10.3283 10.3283 10.6500 10.6500 11.0343 11.0343 12.4066 12.4066 k = 0.1045 0.1045 0.1045 ( 2127 PWs) bands (ev): -20.8251 -20.8251 -5.4555 -5.4555 -4.5846 -4.5846 -4.5656 -4.5656 2.5003 2.5003 2.5117 2.5117 2.6559 2.6559 3.9395 3.9395 3.9472 3.9472 4.2076 4.2076 10.2642 10.2642 10.6179 10.6179 10.9369 10.9369 12.4107 12.4107 k = 0.1119 0.1119 0.1119 ( 2124 PWs) bands (ev): -20.8242 -20.8242 -5.4601 -5.4601 -4.5914 -4.5914 -4.5704 -4.5704 2.5055 2.5055 2.5157 2.5157 2.7072 2.7072 3.9435 3.9435 3.9518 3.9518 4.2048 4.2048 10.1990 10.1990 10.5847 10.5847 10.8417 10.8417 12.4149 12.4149 k = 0.1194 0.1194 0.1194 ( 2124 PWs) bands (ev): -20.8231 -20.8231 -5.4649 -5.4649 -4.5982 -4.5982 -4.5755 -4.5755 2.5101 2.5101 2.5198 2.5198 2.7615 2.7615 3.9479 3.9479 3.9566 3.9566 4.2016 4.2016 10.1333 10.1333 10.5505 10.5505 10.7498 10.7498 12.4183 12.4183 k = 0.1269 0.1269 0.1269 ( 2121 PWs) bands (ev): -20.8221 -20.8221 -5.4699 -5.4699 -4.6053 -4.6053 -4.5808 -4.5808 2.5144 2.5144 2.5241 2.5241 2.8183 2.8183 3.9524 3.9524 3.9616 3.9616 4.1981 4.1981 10.0672 10.0672 10.5152 10.5152 10.6619 10.6619 12.4205 12.4205 k = 0.1343 0.1343 0.1343 ( 2121 PWs) bands (ev): -20.8210 -20.8210 -5.4751 -5.4751 -4.6124 -4.6124 -4.5863 -4.5863 2.5184 2.5184 2.5285 2.5285 2.8773 2.8773 3.9572 3.9572 3.9667 3.9667 4.1941 4.1941 10.0014 10.0014 10.4787 10.4787 10.5783 10.5783 12.4212 12.4212 k = 0.1418 0.1418 0.1418 ( 2127 PWs) bands (ev): -20.8198 -20.8198 -5.4803 -5.4803 -4.6196 -4.6196 -4.5921 -4.5921 2.5222 2.5222 2.5329 2.5329 2.9383 2.9383 3.9622 3.9622 3.9719 3.9719 4.1897 4.1897 9.9363 9.9363 10.4410 10.4410 10.4993 10.4993 12.4205 12.4205 k = 0.1493 0.1493 0.1493 ( 2121 PWs) bands (ev): -20.8186 -20.8186 -5.4857 -5.4857 -4.6268 -4.6268 -4.5980 -4.5980 2.5259 2.5259 2.5374 2.5374 3.0009 3.0009 3.9675 3.9675 3.9772 3.9772 4.1849 4.1849 9.8724 9.8724 10.4020 10.4020 10.4248 10.4248 12.4188 12.4188 k = 0.1567 0.1567 0.1567 ( 2124 PWs) bands (ev): -20.8174 -20.8174 -5.4911 -5.4911 -4.6340 -4.6340 -4.6041 -4.6041 2.5293 2.5293 2.5420 2.5420 3.0648 3.0648 3.9730 3.9730 3.9826 3.9826 4.1796 4.1796 9.8101 9.8101 10.3546 10.3546 10.3614 10.3614 12.4164 12.4164 k = 0.1642 0.1642 0.1642 ( 2124 PWs) bands (ev): -20.8161 -20.8161 -5.4967 -5.4967 -4.6412 -4.6412 -4.6104 -4.6104 2.5325 2.5325 2.5466 2.5466 3.1300 3.1300 3.9787 3.9787 3.9882 3.9882 4.1738 4.1738 9.7499 9.7499 10.2886 10.2886 10.3192 10.3192 12.4138 12.4138 k = 0.1716 0.1716 0.1716 ( 2124 PWs) bands (ev): -20.8148 -20.8148 -5.5022 -5.5022 -4.6483 -4.6483 -4.6168 -4.6168 2.5355 2.5355 2.5513 2.5513 3.1961 3.1961 3.9846 3.9846 3.9938 3.9938 4.1676 4.1676 9.6917 9.6917 10.2268 10.2268 10.2752 10.2752 12.4115 12.4115 k = 0.1791 0.1791 0.1791 ( 2124 PWs) bands (ev): -20.8134 -20.8134 -5.5078 -5.5078 -4.6554 -4.6554 -4.6234 -4.6234 2.5383 2.5383 2.5559 2.5559 3.2630 3.2630 3.9908 3.9908 3.9996 3.9996 4.1609 4.1609 9.6357 9.6357 10.1693 10.1693 10.2292 10.2292 12.4099 12.4099 k = 0.1866 0.1866 0.1866 ( 2121 PWs) bands (ev): -20.8121 -20.8121 -5.5135 -5.5135 -4.6624 -4.6624 -4.6301 -4.6301 2.5408 2.5408 2.5605 2.5605 3.3304 3.3304 3.9972 3.9972 4.0056 4.0056 4.1539 4.1539 9.5816 9.5816 10.1164 10.1164 10.1811 10.1811 12.4097 12.4097 k = 0.1940 0.1940 0.1940 ( 2121 PWs) bands (ev): -20.8107 -20.8107 -5.5191 -5.5191 -4.6692 -4.6692 -4.6368 -4.6368 2.5431 2.5431 2.5651 2.5651 3.3980 3.3980 4.0038 4.0038 4.0117 4.0117 4.1466 4.1466 9.5288 9.5288 10.0684 10.0684 10.1307 10.1307 12.4113 12.4113 k = 0.2015 0.2015 0.2015 ( 2121 PWs) bands (ev): -20.8093 -20.8093 -5.5247 -5.5247 -4.6759 -4.6759 -4.6437 -4.6437 2.5451 2.5451 2.5697 2.5697 3.4658 3.4658 4.0106 4.0106 4.0181 4.0181 4.1391 4.1391 9.4769 9.4769 10.0258 10.0258 10.0782 10.0782 12.4151 12.4151 k = 0.2090 0.2090 0.2090 ( 2127 PWs) bands (ev): -20.8078 -20.8078 -5.5303 -5.5303 -4.6826 -4.6826 -4.6506 -4.6506 2.5469 2.5469 2.5742 2.5742 3.5334 3.5334 4.0177 4.0177 4.0247 4.0247 4.1315 4.1315 9.4251 9.4251 9.9892 9.9892 10.0233 10.0233 12.4215 12.4215 k = 0.2164 0.2164 0.2164 ( 2121 PWs) bands (ev): -20.8064 -20.8064 -5.5359 -5.5359 -4.6890 -4.6890 -4.6576 -4.6576 2.5486 2.5486 2.5787 2.5787 3.6006 3.6006 4.0250 4.0250 4.0317 4.0317 4.1240 4.1240 9.3726 9.3726 9.9590 9.9590 9.9662 9.9662 12.4309 12.4309 k = 0.2239 0.2239 0.2239 ( 2127 PWs) bands (ev): -20.8049 -20.8049 -5.5415 -5.5415 -4.6953 -4.6953 -4.6646 -4.6646 2.5500 2.5500 2.5831 2.5831 3.6669 3.6669 4.0325 4.0325 4.0390 4.0390 4.1169 4.1169 9.3188 9.3188 9.9068 9.9068 9.9358 9.9358 12.4434 12.4434 k = 0.2313 0.2313 0.2313 ( 2145 PWs) bands (ev): -20.8035 -20.8035 -5.5470 -5.5470 -4.7015 -4.7015 -4.6717 -4.6717 2.5512 2.5512 2.5874 2.5874 3.7318 3.7318 4.0403 4.0403 4.0471 4.0471 4.1106 4.1106 9.2632 9.2632 9.8453 9.8453 9.9194 9.9194 12.4594 12.4594 k = 0.2388 0.2388 0.2388 ( 2145 PWs) bands (ev): -20.8020 -20.8020 -5.5525 -5.5525 -4.7076 -4.7076 -4.6787 -4.6787 2.5524 2.5524 2.5917 2.5917 3.7944 3.7944 4.0483 4.0483 4.0561 4.0561 4.1057 4.1057 9.2055 9.2055 9.7819 9.7819 9.9099 9.9099 12.4789 12.4789 k = 0.2463 0.2463 0.2463 ( 2157 PWs) bands (ev): -20.8005 -20.8005 -5.5579 -5.5579 -4.7134 -4.7134 -4.6857 -4.6857 2.5534 2.5534 2.5958 2.5958 3.8530 3.8530 4.0566 4.0566 4.0664 4.0664 4.1036 4.1036 9.1457 9.1457 9.7167 9.7167 9.9067 9.9067 12.5022 12.5022 k = 0.2537 0.2537 0.2537 ( 2157 PWs) bands (ev): -20.7991 -20.7991 -5.5632 -5.5632 -4.7192 -4.7192 -4.6928 -4.6928 2.5545 2.5545 2.5999 2.5999 3.9044 3.9044 4.0651 4.0651 4.0771 4.0771 4.1084 4.1084 9.0838 9.0838 9.6498 9.6498 9.9091 9.9091 12.5291 12.5291 k = 0.2612 0.2612 0.2612 ( 2142 PWs) bands (ev): -20.7976 -20.7976 -5.5685 -5.5685 -4.7248 -4.7248 -4.6997 -4.6997 2.5555 2.5555 2.6040 2.6040 3.9442 3.9442 4.0738 4.0738 4.0846 4.0846 4.1283 4.1283 9.0201 9.0201 9.5816 9.5816 9.9162 9.9162 12.5582 12.5598 k = 0.2687 0.2687 0.2687 ( 2142 PWs) bands (ev): -20.7962 -20.7962 -5.5738 -5.5738 -4.7303 -4.7303 -4.7066 -4.7066 2.5566 2.5566 2.6079 2.6079 3.9695 3.9695 4.0828 4.0828 4.0898 4.0898 4.1654 4.1654 8.9548 8.9548 9.5123 9.5123 9.9268 9.9268 12.5895 12.5895 k = 0.2761 0.2761 0.2761 ( 2142 PWs) bands (ev): -20.7947 -20.7947 -5.5789 -5.5789 -4.7356 -4.7356 -4.7135 -4.7135 2.5578 2.5578 2.6117 2.6117 3.9824 3.9824 4.0920 4.0920 4.0954 4.0954 4.2149 4.2149 8.8882 8.8882 9.4421 9.4421 9.9396 9.9396 12.6255 12.6255 k = 0.2836 0.2836 0.2836 ( 2136 PWs) bands (ev): -20.7933 -20.7933 -5.5840 -5.5840 -4.7408 -4.7408 -4.7203 -4.7203 2.5591 2.5591 2.6155 2.6155 3.9876 3.9876 4.1014 4.1014 4.1021 4.1021 4.2718 4.2718 8.8206 8.8206 9.3713 9.3713 9.9530 9.9530 12.6661 12.6661 k = 0.2910 0.2910 0.2910 ( 2136 PWs) bands (ev): -20.7919 -20.7919 -5.5890 -5.5890 -4.7459 -4.7459 -4.7269 -4.7269 2.5607 2.5607 2.6191 2.6191 3.9886 3.9886 4.1097 4.1097 4.1111 4.1111 4.3325 4.3325 8.7525 8.7525 9.3001 9.3001 9.9656 9.9656 12.7110 12.7110 k = 0.2985 0.2985 0.2985 ( 2133 PWs) bands (ev): -20.7905 -20.7905 -5.5939 -5.5939 -4.7509 -4.7509 -4.7335 -4.7335 2.5625 2.5625 2.6227 2.6227 3.9875 3.9875 4.1180 4.1180 4.1210 4.1210 4.3956 4.3956 8.6839 8.6839 9.2288 9.2288 9.9754 9.9754 12.7600 12.7600 k = 0.3060 0.3060 0.3060 ( 2145 PWs) bands (ev): -20.7891 -20.7891 -5.5988 -5.5988 -4.7558 -4.7558 -4.7400 -4.7400 2.5647 2.5647 2.6262 2.6262 3.9855 3.9855 4.1268 4.1268 4.1311 4.1311 4.4600 4.4600 8.6153 8.6153 9.1577 9.1577 9.9805 9.9805 12.8128 12.8128 k = 0.3134 0.3134 0.3134 ( 2151 PWs) bands (ev): -20.7878 -20.7878 -5.6035 -5.6035 -4.7606 -4.7606 -4.7463 -4.7463 2.5672 2.5672 2.6295 2.6295 3.9831 3.9831 4.1361 4.1361 4.1414 4.1414 4.5254 4.5254 8.5469 8.5469 9.0869 9.0869 9.9791 9.9791 12.8693 12.8693 k = 0.3209 0.3209 0.3209 ( 2151 PWs) bands (ev): -20.7864 -20.7864 -5.6082 -5.6082 -4.7653 -4.7653 -4.7524 -4.7524 2.5701 2.5701 2.6328 2.6328 3.9807 3.9807 4.1457 4.1457 4.1518 4.1518 4.5916 4.5916 8.4788 8.4788 9.0167 9.0167 9.9690 9.9690 12.9293 12.9294 k = 0.3284 0.3284 0.3284 ( 2148 PWs) bands (ev): -20.7851 -20.7851 -5.6127 -5.6127 -4.7699 -4.7699 -4.7585 -4.7585 2.5734 2.5734 2.6360 2.6360 3.9785 3.9785 4.1556 4.1556 4.1624 4.1624 4.6585 4.6585 8.4115 8.4115 8.9474 8.9474 9.9485 9.9485 12.9948 12.9954 k = 0.3358 0.3358 0.3358 ( 2148 PWs) bands (ev): -20.7839 -20.7839 -5.6171 -5.6171 -4.7744 -4.7744 -4.7643 -4.7643 2.5770 2.5770 2.6391 2.6391 3.9767 3.9767 4.1658 4.1658 4.1731 4.1731 4.7261 4.7261 8.3449 8.3449 8.8792 8.8792 9.9162 9.9162 13.0586 13.0587 k = 0.3433 0.3433 0.3433 ( 2148 PWs) bands (ev): -20.7827 -20.7827 -5.6215 -5.6215 -4.7788 -4.7788 -4.7700 -4.7700 2.5811 2.5811 2.6421 2.6421 3.9753 3.9753 4.1763 4.1763 4.1839 4.1839 4.7944 4.7944 8.2795 8.2795 8.8122 8.8122 9.8710 9.8710 13.1240 13.1252 k = 0.3507 0.3507 0.3507 ( 2148 PWs) bands (ev): -20.7815 -20.7815 -5.6257 -5.6257 -4.7831 -4.7831 -4.7754 -4.7754 2.5856 2.5856 2.6449 2.6449 3.9744 3.9744 4.1869 4.1869 4.1948 4.1948 4.8636 4.8636 8.2153 8.2153 8.7467 8.7467 9.8125 9.8125 13.1834 13.1834 k = 0.3582 0.3582 0.3582 ( 2142 PWs) bands (ev): -20.7803 -20.7803 -5.6297 -5.6297 -4.7872 -4.7872 -4.7807 -4.7807 2.5905 2.5905 2.6477 2.6477 3.9739 3.9739 4.1976 4.1976 4.2056 4.2056 4.9336 4.9336 8.1525 8.1525 8.6829 8.6829 9.7410 9.7410 13.1885 13.1885 k = 0.3657 0.3657 0.3657 ( 2142 PWs) bands (ev): -20.7792 -20.7792 -5.6337 -5.6337 -4.7913 -4.7913 -4.7858 -4.7858 2.5957 2.5957 2.6504 2.6504 3.9739 3.9739 4.2085 4.2085 4.2165 4.2165 5.0046 5.0046 8.0912 8.0912 8.6210 8.6210 9.6571 9.6571 13.1949 13.1949 k = 0.3731 0.3731 0.3731 ( 2145 PWs) bands (ev): -20.7782 -20.7782 -5.6375 -5.6375 -4.7953 -4.7953 -4.7906 -4.7906 2.6012 2.6012 2.6529 2.6529 3.9742 3.9742 4.2194 4.2194 4.2272 4.2272 5.0767 5.0767 8.0316 8.0316 8.5612 8.5612 9.5623 9.5623 13.2177 13.2177 k = 0.3806 0.3806 0.3806 ( 2151 PWs) bands (ev): -20.7772 -20.7772 -5.6411 -5.6411 -4.7991 -4.7991 -4.7953 -4.7953 2.6070 2.6070 2.6554 2.6554 3.9750 3.9750 4.2303 4.2303 4.2378 4.2378 5.1498 5.1498 7.9739 7.9739 8.5037 8.5037 9.4581 9.4581 13.2560 13.2560 k = 0.3881 0.3881 0.3881 ( 2163 PWs) bands (ev): -20.7762 -20.7762 -5.6446 -5.6446 -4.8028 -4.8028 -4.7997 -4.7997 2.6129 2.6129 2.6577 2.6577 3.9760 3.9760 4.2411 4.2411 4.2483 4.2483 5.2241 5.2241 7.9180 7.9180 8.4485 8.4485 9.3464 9.3464 13.3081 13.3081 k = 0.3955 0.3955 0.3955 ( 2158 PWs) bands (ev): -20.7753 -20.7753 -5.6479 -5.6479 -4.8063 -4.8063 -4.8038 -4.8038 2.6190 2.6190 2.6599 2.6599 3.9773 3.9773 4.2517 4.2517 4.2585 4.2585 5.2996 5.2996 7.8642 7.8642 8.3961 8.3961 9.2291 9.2291 13.3722 13.3722 k = 0.4030 0.4030 0.4030 ( 2158 PWs) bands (ev): -20.7745 -20.7745 -5.6510 -5.6510 -4.8097 -4.8097 -4.8077 -4.8077 2.6252 2.6252 2.6619 2.6619 3.9788 3.9788 4.2621 4.2621 4.2684 4.2684 5.3761 5.3761 7.8123 7.8123 8.3463 8.3463 9.1080 9.1080 13.4463 13.4463 k = 0.4104 0.4104 0.4104 ( 2164 PWs) bands (ev): -20.7737 -20.7737 -5.6539 -5.6539 -4.8129 -4.8129 -4.8113 -4.8113 2.6313 2.6313 2.6639 2.6639 3.9804 3.9804 4.2722 4.2722 4.2779 4.2779 5.4536 5.4536 7.7625 7.7625 8.2996 8.2996 8.9849 8.9849 13.5286 13.5286 k = 0.4179 0.4179 0.4179 ( 2164 PWs) bands (ev): -20.7729 -20.7729 -5.6567 -5.6567 -4.8159 -4.8159 -4.8147 -4.8147 2.6372 2.6372 2.6657 2.6657 3.9821 3.9821 4.2820 4.2820 4.2870 4.2870 5.5320 5.5320 7.7146 7.7146 8.2559 8.2559 8.8616 8.8616 13.6173 13.6173 k = 0.4254 0.4254 0.4254 ( 2170 PWs) bands (ev): -20.7723 -20.7723 -5.6592 -5.6592 -4.8186 -4.8186 -4.8178 -4.8178 2.6431 2.6431 2.6673 2.6673 3.9839 3.9839 4.2912 4.2912 4.2956 4.2956 5.6108 5.6108 7.6686 7.6686 8.2155 8.2155 8.7399 8.7399 13.7104 13.7104 k = 0.4328 0.4328 0.4328 ( 2164 PWs) bands (ev): -20.7716 -20.7716 -5.6615 -5.6615 -4.8212 -4.8212 -4.8206 -4.8206 2.6486 2.6486 2.6688 2.6688 3.9857 3.9857 4.2999 4.2999 4.3036 4.3036 5.6897 5.6897 7.6243 7.6243 8.1784 8.1784 8.6217 8.6217 13.8062 13.8062 k = 0.4403 0.4403 0.4403 ( 2164 PWs) bands (ev): -20.7711 -20.7711 -5.6636 -5.6636 -4.8236 -4.8236 -4.8231 -4.8231 2.6538 2.6538 2.6702 2.6702 3.9874 3.9874 4.3079 4.3079 4.3109 4.3109 5.7681 5.7681 7.5816 7.5816 8.1449 8.1449 8.5086 8.5086 13.9026 13.9026 k = 0.4478 0.4478 0.4478 ( 2167 PWs) bands (ev): -20.7706 -20.7706 -5.6655 -5.6655 -4.8257 -4.8257 -4.8254 -4.8254 2.6586 2.6586 2.6714 2.6714 3.9890 3.9890 4.3152 4.3152 4.3176 4.3176 5.8450 5.8450 7.5403 7.5403 8.1150 8.1150 8.4027 8.4027 13.9974 13.9974 k = 0.4552 0.4552 0.4552 ( 2179 PWs) bands (ev): -20.7701 -20.7701 -5.6672 -5.6672 -4.8275 -4.8275 -4.8273 -4.8273 2.6628 2.6628 2.6725 2.6725 3.9905 3.9905 4.3217 4.3217 4.3236 4.3236 5.9193 5.9193 7.5003 7.5003 8.0889 8.0889 8.3061 8.3061 14.0879 14.0879 k = 0.4627 0.4627 0.4627 ( 2176 PWs) bands (ev): -20.7698 -20.7698 -5.6685 -5.6685 -4.8291 -4.8291 -4.8290 -4.8290 2.6666 2.6666 2.6734 2.6734 3.9919 3.9919 4.3274 4.3274 4.3287 4.3287 5.9894 5.9894 7.4619 7.4619 8.0666 8.0666 8.2206 8.2206 14.1707 14.1707 k = 0.4701 0.4701 0.4701 ( 2176 PWs) bands (ev): -20.7695 -20.7695 -5.6697 -5.6697 -4.8304 -4.8304 -4.8304 -4.8304 2.6697 2.6697 2.6741 2.6741 3.9930 3.9930 4.3321 4.3321 4.3329 4.3329 6.0530 6.0530 7.4259 7.4259 8.0483 8.0483 8.1483 8.1483 14.2418 14.2418 k = 0.4776 0.4776 0.4776 ( 2176 PWs) bands (ev): -20.7692 -20.7692 -5.6706 -5.6706 -4.8315 -4.8315 -4.8314 -4.8314 2.6722 2.6722 2.6747 2.6747 3.9939 3.9939 4.3358 4.3358 4.3363 4.3363 6.1076 6.1076 7.3937 7.3937 8.0339 8.0339 8.0907 8.0907 14.2967 14.2967 k = 0.4851 0.4851 0.4851 ( 2176 PWs) bands (ev): -20.7691 -20.7691 -5.6712 -5.6712 -4.8322 -4.8322 -4.8322 -4.8322 2.6740 2.6740 2.6751 2.6751 3.9945 3.9945 4.3385 4.3385 4.3387 4.3387 6.1500 6.1500 7.3676 7.3676 8.0236 8.0236 8.0490 8.0490 14.3339 14.3339 k = 0.4925 0.4925 0.4925 ( 2176 PWs) bands (ev): -20.7690 -20.7690 -5.6716 -5.6716 -4.8326 -4.8326 -4.8326 -4.8326 2.6751 2.6751 2.6754 2.6754 3.9949 3.9949 4.3401 4.3401 4.3402 4.3402 6.1771 6.1771 7.3505 7.3505 8.0174 8.0174 8.0238 8.0238 14.3553 14.3553 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -20.7689 -20.7689 -5.6718 -5.6718 -4.8328 -4.8328 -4.8328 -4.8328 2.6754 2.6754 2.6754 2.6754 3.9951 3.9951 4.3407 4.3407 4.3407 4.3407 6.1864 6.1864 7.3444 7.3444 8.0153 8.0153 8.0153 8.0153 14.3623 14.3623 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -20.7689 -20.7689 -5.6718 -5.6718 -4.8328 -4.8328 -4.8328 -4.8328 2.6754 2.6754 2.6754 2.6754 3.9951 3.9951 4.3407 4.3407 4.3407 4.3407 6.1864 6.1864 7.3444 7.3444 8.0153 8.0153 8.0153 8.0153 14.3623 14.3623 k = 0.4909 0.5000 0.4909 ( 2176 PWs) bands (ev): -20.7690 -20.7690 -5.6716 -5.6716 -4.8328 -4.8328 -4.8325 -4.8325 2.6751 2.6751 2.6753 2.6753 3.9949 3.9949 4.3399 4.3399 4.3403 4.3403 6.1772 6.1772 7.3504 7.3504 8.0172 8.0172 8.0239 8.0239 14.3552 14.3552 k = 0.4818 0.5000 0.4818 ( 2176 PWs) bands (ev): -20.7691 -20.7691 -5.6712 -5.6712 -4.8326 -4.8326 -4.8318 -4.8318 2.6741 2.6741 2.6751 2.6751 3.9945 3.9945 4.3378 4.3378 4.3394 4.3394 6.1504 6.1504 7.3673 7.3673 8.0228 8.0228 8.0494 8.0494 14.3315 14.3315 k = 0.4727 0.5000 0.4727 ( 2176 PWs) bands (ev): -20.7692 -20.7692 -5.6706 -5.6706 -4.8324 -4.8324 -4.8305 -4.8305 2.6724 2.6724 2.6746 2.6746 3.9939 3.9939 4.3343 4.3343 4.3378 4.3378 6.1086 6.1086 7.3929 7.3929 8.0320 8.0320 8.0918 8.0918 14.2864 14.2864 k = 0.4636 0.5000 0.4636 ( 2176 PWs) bands (ev): -20.7695 -20.7695 -5.6697 -5.6697 -4.8322 -4.8322 -4.8287 -4.8287 2.6700 2.6700 2.6739 2.6739 3.9930 3.9930 4.3295 4.3295 4.3357 4.3357 6.0548 6.0548 7.4242 7.4242 8.0448 8.0448 8.1506 8.1506 14.2192 14.2192 k = 0.4545 0.5000 0.4545 ( 2180 PWs) bands (ev): -20.7698 -20.7698 -5.6686 -5.6686 -4.8318 -4.8318 -4.8264 -4.8264 2.6670 2.6670 2.6730 2.6730 3.9919 3.9919 4.3233 4.3233 4.3328 4.3328 5.9924 5.9924 7.4589 7.4589 8.0611 8.0611 8.2248 8.2248 14.1346 14.1346 k = 0.4455 0.5000 0.4455 ( 2174 PWs) bands (ev): -20.7701 -20.7701 -5.6672 -5.6672 -4.8314 -4.8314 -4.8236 -4.8236 2.6634 2.6634 2.6720 2.6720 3.9905 3.9905 4.3159 4.3159 4.3293 4.3293 5.9240 5.9240 7.4952 7.4952 8.0809 8.0809 8.3131 8.3131 14.0384 14.0384 k = 0.4364 0.5000 0.4364 ( 2174 PWs) bands (ev): -20.7706 -20.7706 -5.6656 -5.6656 -4.8309 -4.8309 -4.8203 -4.8203 2.6592 2.6592 2.6707 2.6707 3.9890 3.9890 4.3074 4.3074 4.3252 4.3252 5.8520 5.8520 7.5321 7.5321 8.1039 8.1039 8.4139 8.4139 13.9348 13.9348 k = 0.4273 0.5000 0.4273 ( 2166 PWs) bands (ev): -20.7710 -20.7710 -5.6638 -5.6638 -4.8304 -4.8304 -4.8165 -4.8165 2.6546 2.6546 2.6693 2.6693 3.9873 3.9873 4.2978 4.2978 4.3204 4.3204 5.7781 5.7781 7.5693 7.5693 8.1301 8.1301 8.5254 8.5254 13.8269 13.8269 k = 0.4182 0.5000 0.4182 ( 2162 PWs) bands (ev): -20.7716 -20.7716 -5.6618 -5.6618 -4.8297 -4.8297 -4.8122 -4.8122 2.6494 2.6494 2.6678 2.6678 3.9854 3.9854 4.2873 4.2873 4.3148 4.3148 5.7036 5.7036 7.6064 7.6064 8.1594 8.1594 8.6460 8.6460 13.7172 13.7172 k = 0.4091 0.5000 0.4091 ( 2158 PWs) bands (ev): -20.7722 -20.7722 -5.6596 -5.6596 -4.8290 -4.8290 -4.8075 -4.8075 2.6438 2.6438 2.6661 2.6661 3.9834 3.9834 4.2759 4.2759 4.3086 4.3086 5.6296 5.6296 7.6434 7.6434 8.1916 8.1916 8.7743 8.7743 13.6078 13.6078 k = 0.4000 0.5000 0.4000 ( 2166 PWs) bands (ev): -20.7728 -20.7728 -5.6573 -5.6573 -4.8283 -4.8283 -4.8024 -4.8024 2.6379 2.6379 2.6642 2.6642 3.9814 3.9814 4.2638 4.2638 4.3016 4.3016 5.5569 5.5569 7.6799 7.6799 8.2267 8.2267 8.9089 8.9089 13.5003 13.5003 k = 0.3909 0.5000 0.3909 ( 2158 PWs) bands (ev): -20.7736 -20.7736 -5.6547 -5.6547 -4.8275 -4.8275 -4.7968 -4.7968 2.6317 2.6317 2.6622 2.6622 3.9792 3.9792 4.2510 4.2510 4.2938 4.2938 5.4862 5.4862 7.7157 7.7157 8.2646 8.2646 9.0488 9.0488 13.3962 13.3962 k = 0.3818 0.5000 0.3818 ( 2158 PWs) bands (ev): -20.7743 -20.7743 -5.6520 -5.6520 -4.8266 -4.8266 -4.7908 -4.7908 2.6252 2.6252 2.6601 2.6601 3.9770 3.9770 4.2377 4.2377 4.2853 4.2853 5.4180 5.4180 7.7503 7.7503 8.3053 8.3053 9.1929 9.1929 13.2967 13.2967 k = 0.3727 0.5000 0.3727 ( 2162 PWs) bands (ev): -20.7751 -20.7751 -5.6492 -5.6492 -4.8257 -4.8257 -4.7845 -4.7845 2.6186 2.6186 2.6580 2.6580 3.9748 3.9748 4.2239 4.2239 4.2759 4.2759 5.3527 5.3527 7.7831 7.7831 8.3489 8.3489 9.3404 9.3404 13.2028 13.2028 k = 0.3636 0.5000 0.3636 ( 2156 PWs) bands (ev): -20.7760 -20.7760 -5.6463 -5.6463 -4.8248 -4.8248 -4.7777 -4.7777 2.6119 2.6119 2.6557 2.6557 3.9726 3.9726 4.2098 4.2098 4.2657 4.2657 5.2906 5.2906 7.8134 7.8134 8.3954 8.3954 9.4905 9.4905 13.1157 13.1157 k = 0.3545 0.5000 0.3545 ( 2154 PWs) bands (ev): -20.7769 -20.7769 -5.6433 -5.6433 -4.8238 -4.8238 -4.7706 -4.7706 2.6051 2.6051 2.6533 2.6533 3.9703 3.9703 4.1955 4.1955 4.2547 4.2547 5.2320 5.2320 7.8405 7.8405 8.4449 8.4449 9.6423 9.6423 13.0362 13.0362 k = 0.3455 0.5000 0.3455 ( 2154 PWs) bands (ev): -20.7778 -20.7778 -5.6402 -5.6402 -4.8227 -4.8227 -4.7632 -4.7632 2.5983 2.5983 2.6509 2.6509 3.9681 3.9681 4.1810 4.1810 4.2429 4.2429 5.1770 5.1770 7.8636 7.8636 8.4975 8.4975 9.7951 9.7951 12.9652 12.9652 k = 0.3364 0.5000 0.3364 ( 2154 PWs) bands (ev): -20.7788 -20.7788 -5.6371 -5.6371 -4.8216 -4.8216 -4.7554 -4.7554 2.5916 2.5916 2.6484 2.6484 3.9659 3.9659 4.1664 4.1664 4.2303 4.2303 5.1258 5.1258 7.8819 7.8819 8.5534 8.5534 9.9481 9.9481 12.9034 12.9034 k = 0.3273 0.5000 0.3273 ( 2144 PWs) bands (ev): -20.7798 -20.7798 -5.6339 -5.6339 -4.8205 -4.8205 -4.7474 -4.7474 2.5851 2.5851 2.6458 2.6458 3.9636 3.9636 4.1517 4.1517 4.2172 4.2172 5.0785 5.0785 7.8948 7.8948 8.6125 8.6125 10.1002 10.1002 12.8512 12.8512 k = 0.3182 0.5000 0.3182 ( 2144 PWs) bands (ev): -20.7809 -20.7809 -5.6307 -5.6307 -4.8193 -4.8193 -4.7391 -4.7391 2.5787 2.5787 2.6433 2.6433 3.9614 3.9614 4.1371 4.1371 4.2035 4.2035 5.0350 5.0350 7.9017 7.9017 8.6749 8.6749 10.2507 10.2507 12.8082 12.8082 k = 0.3091 0.5000 0.3091 ( 2148 PWs) bands (ev): -20.7820 -20.7820 -5.6276 -5.6276 -4.8181 -4.8181 -4.7305 -4.7305 2.5726 2.5726 2.6407 2.6407 3.9590 3.9590 4.1226 4.1226 4.1895 4.1895 4.9954 4.9954 7.9021 7.9021 8.7404 8.7404 10.3983 10.3983 12.7514 12.7514 k = 0.3000 0.5000 0.3000 ( 2148 PWs) bands (ev): -20.7831 -20.7831 -5.6245 -5.6245 -4.8169 -4.8169 -4.7218 -4.7218 2.5668 2.5668 2.6381 2.6381 3.9566 3.9566 4.1082 4.1082 4.1755 4.1755 4.9595 4.9595 7.8958 7.8958 8.8090 8.8090 10.5419 10.5419 12.6605 12.6605 k = 0.2909 0.5000 0.2909 ( 2148 PWs) bands (ev): -20.7842 -20.7842 -5.6214 -5.6214 -4.8156 -4.8156 -4.7129 -4.7129 2.5613 2.5613 2.6355 2.6355 3.9539 3.9539 4.0938 4.0938 4.1618 4.1618 4.9273 4.9273 7.8826 7.8826 8.8804 8.8804 10.6802 10.6802 12.5678 12.5678 k = 0.2818 0.5000 0.2818 ( 2150 PWs) bands (ev): -20.7853 -20.7853 -5.6184 -5.6184 -4.8142 -4.8142 -4.7038 -4.7038 2.5562 2.5562 2.6329 2.6329 3.9509 3.9509 4.0796 4.0796 4.1486 4.1486 4.8985 4.8985 7.8625 7.8625 8.9545 8.9545 10.8117 10.8117 12.4761 12.4761 k = 0.2727 0.5000 0.2727 ( 2150 PWs) bands (ev): -20.7865 -20.7865 -5.6154 -5.6154 -4.8129 -4.8129 -4.6946 -4.6946 2.5515 2.5515 2.6304 2.6304 3.9475 3.9475 4.0657 4.0657 4.1362 4.1362 4.8729 4.8729 7.8356 7.8356 9.0311 9.0311 10.9349 10.9349 12.3858 12.3858 k = 0.2636 0.5000 0.2636 ( 2146 PWs) bands (ev): -20.7876 -20.7876 -5.6126 -5.6126 -4.8115 -4.8115 -4.6853 -4.6853 2.5473 2.5473 2.6279 2.6279 3.9435 3.9435 4.0521 4.0521 4.1251 4.1251 4.8504 4.8504 7.8024 7.8024 9.1098 9.1098 11.0482 11.0482 12.2970 12.2970 k = 0.2545 0.5000 0.2545 ( 2134 PWs) bands (ev): -20.7888 -20.7888 -5.6099 -5.6099 -4.8100 -4.8100 -4.6760 -4.6760 2.5434 2.5434 2.6254 2.6254 3.9387 3.9387 4.0390 4.0390 4.1153 4.1153 4.8307 4.8307 7.7631 7.7631 9.1905 9.1905 11.1503 11.1503 12.2099 12.2099 k = 0.2455 0.5000 0.2455 ( 2138 PWs) bands (ev): -20.7899 -20.7899 -5.6073 -5.6073 -4.8085 -4.8085 -4.6666 -4.6666 2.5400 2.5400 2.6230 2.6230 3.9329 3.9329 4.0268 4.0268 4.1071 4.1071 4.8136 4.8136 7.7182 7.7182 9.2728 9.2728 11.2398 11.2398 12.1247 12.1247 k = 0.2364 0.5000 0.2364 ( 2138 PWs) bands (ev): -20.7911 -20.7911 -5.6049 -5.6049 -4.8070 -4.8070 -4.6572 -4.6572 2.5371 2.5371 2.6207 2.6207 3.9261 3.9261 4.0156 4.0156 4.1005 4.1005 4.7988 4.7988 7.6684 7.6684 9.3565 9.3565 11.3158 11.3158 12.0413 12.0413 k = 0.2273 0.5000 0.2273 ( 2134 PWs) bands (ev): -20.7923 -20.7923 -5.6026 -5.6026 -4.8054 -4.8054 -4.6478 -4.6478 2.5346 2.5346 2.6185 2.6185 3.9182 3.9182 4.0056 4.0056 4.0955 4.0955 4.7861 4.7861 7.6140 7.6140 9.4413 9.4413 11.3778 11.3778 11.9601 11.9601 k = 0.2182 0.5000 0.2182 ( 2138 PWs) bands (ev): -20.7934 -20.7934 -5.6005 -5.6005 -4.8038 -4.8038 -4.6385 -4.6385 2.5326 2.5326 2.6164 2.6164 3.9093 3.9093 3.9969 3.9969 4.0922 4.0922 4.7754 4.7754 7.5559 7.5559 9.5269 9.5269 11.4260 11.4260 11.8809 11.8809 k = 0.2091 0.5000 0.2091 ( 2138 PWs) bands (ev): -20.7945 -20.7945 -5.5986 -5.5986 -4.8022 -4.8022 -4.6292 -4.6292 2.5309 2.5309 2.6144 2.6144 3.8997 3.8997 3.9895 3.9895 4.0904 4.0904 4.7663 4.7663 7.4945 7.4945 9.6131 9.6131 11.4609 11.4609 11.8041 11.8041 k = 0.2000 0.5000 0.2000 ( 2138 PWs) bands (ev): -20.7957 -20.7957 -5.5968 -5.5968 -4.8005 -4.8005 -4.6201 -4.6201 2.5296 2.5296 2.6125 2.6125 3.8896 3.8896 3.9832 3.9832 4.0900 4.0900 4.7588 4.7588 7.4306 7.4306 9.6996 9.6996 11.4834 11.4834 11.7296 11.7296 k = 0.1909 0.5000 0.1909 ( 2134 PWs) bands (ev): -20.7967 -20.7967 -5.5952 -5.5952 -4.7988 -4.7988 -4.6112 -4.6112 2.5287 2.5287 2.6108 2.6108 3.8794 3.8794 3.9779 3.9779 4.0909 4.0909 4.7527 4.7527 7.3647 7.3647 9.7859 9.7859 11.4950 11.4950 11.6575 11.6575 k = 0.1818 0.5000 0.1818 ( 2134 PWs) bands (ev): -20.7978 -20.7978 -5.5937 -5.5937 -4.7971 -4.7971 -4.6024 -4.6024 2.5280 2.5280 2.6093 2.6093 3.8693 3.8693 3.9735 3.9735 4.0930 4.0930 4.7479 4.7479 7.2974 7.2974 9.8719 9.8719 11.4970 11.4970 11.5881 11.5881 k = 0.1727 0.5000 0.1727 ( 2142 PWs) bands (ev): -20.7989 -20.7989 -5.5924 -5.5924 -4.7954 -4.7954 -4.5938 -4.5938 2.5276 2.5276 2.6080 2.6080 3.8595 3.8595 3.9699 3.9699 4.0962 4.0962 4.7441 4.7441 7.2293 7.2293 9.9571 9.9571 11.4910 11.4910 11.5213 11.5213 k = 0.1636 0.5000 0.1636 ( 2142 PWs) bands (ev): -20.7999 -20.7999 -5.5913 -5.5913 -4.7937 -4.7937 -4.5855 -4.5855 2.5274 2.5274 2.6070 2.6070 3.8503 3.8503 3.9670 3.9670 4.1002 4.1002 4.7414 4.7414 7.1610 7.1610 10.0412 10.0412 11.4572 11.4572 11.4786 11.4786 k = 0.1545 0.5000 0.1545 ( 2130 PWs) bands (ev): -20.8008 -20.8008 -5.5903 -5.5903 -4.7920 -4.7920 -4.5775 -4.5775 2.5273 2.5273 2.6061 2.6061 3.8416 3.8416 3.9647 3.9647 4.1051 4.1051 4.7396 4.7396 7.0928 7.0928 10.1237 10.1237 11.3960 11.3960 11.4612 11.4612 k = 0.1455 0.5000 0.1455 ( 2126 PWs) bands (ev): -20.8018 -20.8018 -5.5895 -5.5895 -4.7903 -4.7903 -4.5697 -4.5697 2.5273 2.5273 2.6056 2.6056 3.8335 3.8335 3.9630 3.9630 4.1107 4.1107 4.7385 4.7385 7.0255 7.0255 10.2041 10.2041 11.3377 11.3377 11.4401 11.4401 k = 0.1364 0.5000 0.1364 ( 2130 PWs) bands (ev): -20.8027 -20.8027 -5.5888 -5.5888 -4.7886 -4.7886 -4.5622 -4.5622 2.5273 2.5273 2.6053 2.6053 3.8262 3.8262 3.9618 3.9618 4.1168 4.1168 4.7381 4.7381 6.9593 6.9593 10.2821 10.2821 11.2824 11.2824 11.4166 11.4166 k = 0.1273 0.5000 0.1273 ( 2130 PWs) bands (ev): -20.8035 -20.8035 -5.5883 -5.5883 -4.7870 -4.7870 -4.5552 -4.5552 2.5273 2.5273 2.6053 2.6053 3.8195 3.8195 3.9611 3.9611 4.1234 4.1234 4.7383 4.7383 6.8949 6.8949 10.3570 10.3570 11.2303 11.2303 11.3919 11.3919 k = 0.1182 0.5000 0.1182 ( 2130 PWs) bands (ev): -20.8043 -20.8043 -5.5879 -5.5879 -4.7854 -4.7854 -4.5484 -4.5484 2.5274 2.5274 2.6055 2.6055 3.8135 3.8135 3.9608 3.9608 4.1303 4.1303 4.7390 4.7390 6.8326 6.8326 10.4281 10.4281 11.1814 11.1814 11.3670 11.3670 k = 0.1091 0.5000 0.1091 ( 2134 PWs) bands (ev): -20.8051 -20.8051 -5.5875 -5.5875 -4.7839 -4.7839 -4.5421 -4.5421 2.5273 2.5273 2.6060 2.6060 3.8082 3.8082 3.9609 3.9609 4.1374 4.1374 4.7402 4.7402 6.7728 6.7728 10.4949 10.4949 11.1357 11.1357 11.3431 11.3431 k = 0.1000 0.5000 0.1000 ( 2130 PWs) bands (ev): -20.8058 -20.8058 -5.5873 -5.5873 -4.7824 -4.7824 -4.5362 -4.5362 2.5272 2.5272 2.6066 2.6066 3.8035 3.8035 3.9613 3.9613 4.1447 4.1447 4.7416 4.7416 6.7160 6.7160 10.5566 10.5566 11.0934 11.0934 11.3210 11.3210 k = 0.0909 0.5000 0.0909 ( 2136 PWs) bands (ev): -20.8065 -20.8065 -5.5871 -5.5871 -4.7811 -4.7811 -4.5307 -4.5307 2.5270 2.5270 2.6075 2.6075 3.7994 3.7994 3.9619 3.9619 4.1519 4.1519 4.7434 4.7434 6.6625 6.6625 10.6123 10.6123 11.0545 11.0545 11.3017 11.3017 k = 0.0818 0.5000 0.0818 ( 2136 PWs) bands (ev): -20.8071 -20.8071 -5.5870 -5.5870 -4.7798 -4.7798 -4.5257 -4.5257 2.5268 2.5268 2.6085 2.6085 3.7958 3.7958 3.9628 3.9628 4.1590 4.1590 4.7452 4.7452 6.6127 6.6127 10.6614 10.6614 11.0191 11.0191 11.2861 11.2861 k = 0.0727 0.5000 0.0727 ( 2126 PWs) bands (ev): -20.8076 -20.8076 -5.5869 -5.5869 -4.7786 -4.7786 -4.5212 -4.5212 2.5265 2.5265 2.6095 2.6095 3.7928 3.7928 3.9637 3.9637 4.1658 4.1658 4.7472 4.7472 6.5670 6.5670 10.7032 10.7032 10.9873 10.9873 11.2747 11.2747 k = 0.0636 0.5000 0.0636 ( 2122 PWs) bands (ev): -20.8081 -20.8081 -5.5869 -5.5869 -4.7775 -4.7775 -4.5172 -4.5172 2.5262 2.5262 2.6106 2.6106 3.7903 3.7903 3.9647 3.9647 4.1723 4.1723 4.7492 4.7492 6.5258 6.5258 10.7374 10.7374 10.9590 10.9590 11.2678 11.2678 k = 0.0545 0.5000 0.0545 ( 2116 PWs) bands (ev): -20.8085 -20.8085 -5.5869 -5.5869 -4.7766 -4.7766 -4.5137 -4.5137 2.5259 2.5259 2.6116 2.6116 3.7881 3.7881 3.9657 3.9657 4.1782 4.1782 4.7511 4.7511 6.4893 6.4893 10.7641 10.7641 10.9344 10.9344 11.2652 11.2652 k = 0.0455 0.5000 0.0455 ( 2116 PWs) bands (ev): -20.8089 -20.8089 -5.5869 -5.5869 -4.7758 -4.7758 -4.5107 -4.5107 2.5256 2.5256 2.6126 2.6126 3.7864 3.7864 3.9666 3.9666 4.1834 4.1834 4.7528 4.7528 6.4578 6.4578 10.7838 10.7838 10.9136 10.9136 11.2663 11.2663 k = 0.0364 0.5000 0.0364 ( 2116 PWs) bands (ev): -20.8091 -20.8091 -5.5870 -5.5870 -4.7751 -4.7751 -4.5082 -4.5082 2.5254 2.5254 2.6134 2.6134 3.7850 3.7850 3.9675 3.9675 4.1879 4.1879 4.7543 4.7543 6.4317 6.4317 10.7975 10.7975 10.8964 10.8964 11.2697 11.2697 k = 0.0273 0.5000 0.0273 ( 2108 PWs) bands (ev): -20.8094 -20.8094 -5.5870 -5.5870 -4.7746 -4.7746 -4.5062 -4.5062 2.5252 2.5252 2.6141 2.6141 3.7840 3.7840 3.9682 3.9682 4.1915 4.1915 4.7556 4.7556 6.4111 6.4111 10.8066 10.8066 10.8831 10.8831 11.2743 11.2743 k = 0.0182 0.5000 0.0182 ( 2104 PWs) bands (ev): -20.8095 -20.8095 -5.5870 -5.5870 -4.7742 -4.7742 -4.5049 -4.5049 2.5250 2.5250 2.6146 2.6146 3.7833 3.7833 3.9687 3.9687 4.1941 4.1941 4.7565 4.7565 6.3963 6.3963 10.8121 10.8121 10.8735 10.8735 11.2786 11.2786 k = 0.0091 0.5000 0.0091 ( 2104 PWs) bands (ev): -20.8096 -20.8096 -5.5871 -5.5871 -4.7740 -4.7740 -4.5040 -4.5040 2.5249 2.5249 2.6150 2.6150 3.7828 3.7828 3.9690 3.9690 4.1957 4.1957 4.7571 4.7571 6.3873 6.3873 10.8150 10.8150 10.8678 10.8678 11.2816 11.2816 k = 0.0000 0.5000-0.0000 ( 2104 PWs) bands (ev): -20.8097 -20.8097 -5.5871 -5.5871 -4.7739 -4.7739 -4.5037 -4.5037 2.5248 2.5248 2.6151 2.6151 3.7827 3.7827 3.9691 3.9691 4.1962 4.1962 4.7573 4.7573 6.3843 6.3843 10.8159 10.8159 10.8659 10.8659 11.2827 11.2827 k = 0.5000 0.5000-0.0000 ( 2160 PWs) bands (ev): -20.7893 -20.7893 -5.6196 -5.6196 -4.8756 -4.8756 -4.5604 -4.5604 2.4489 2.4489 2.5450 2.5450 3.6491 3.6491 3.9010 3.9010 4.2828 4.2828 4.9542 4.9542 8.4846 8.4846 8.9533 8.9533 10.8551 10.8551 13.5933 13.5933 k = 0.5000 0.5000 0.0128 ( 2160 PWs) bands (ev): -20.7893 -20.7893 -5.6196 -5.6196 -4.8755 -4.8755 -4.5609 -4.5609 2.4494 2.4494 2.5453 2.5453 3.6501 3.6501 3.9012 3.9012 4.2829 4.2829 4.9546 4.9546 8.4829 8.4829 8.9516 8.9516 10.8583 10.8583 13.5944 13.5944 k = 0.5000 0.5000 0.0256 ( 2152 PWs) bands (ev): -20.7892 -20.7892 -5.6198 -5.6198 -4.8753 -4.8753 -4.5625 -4.5625 2.4508 2.4508 2.5460 2.5460 3.6531 3.6531 3.9017 3.9017 4.2831 4.2831 4.9560 4.9560 8.4775 8.4775 8.9463 8.9463 10.8678 10.8678 13.5976 13.5976 k = 0.5000 0.5000 0.0385 ( 2152 PWs) bands (ev): -20.7890 -20.7890 -5.6200 -5.6200 -4.8749 -4.8749 -4.5650 -4.5650 2.4533 2.4533 2.5473 2.5473 3.6580 3.6580 3.9026 3.9026 4.2834 4.2834 4.9584 4.9584 8.4686 8.4686 8.9376 8.9376 10.8836 10.8836 13.6030 13.6030 k = 0.5000 0.5000 0.0513 ( 2148 PWs) bands (ev): -20.7888 -20.7888 -5.6204 -5.6204 -4.8745 -4.8745 -4.5685 -4.5685 2.4567 2.4567 2.5491 2.5491 3.6649 3.6649 3.9038 3.9038 4.2839 4.2839 4.9617 4.9617 8.4563 8.4563 8.9256 8.9256 10.9057 10.9057 13.6095 13.6095 k = 0.5000 0.5000 0.0641 ( 2148 PWs) bands (ev): -20.7885 -20.7885 -5.6208 -5.6208 -4.8739 -4.8739 -4.5730 -4.5730 2.4609 2.4609 2.5513 2.5513 3.6738 3.6738 3.9053 3.9053 4.2846 4.2846 4.9659 4.9659 8.4407 8.4407 8.9103 8.9103 10.9342 10.9342 13.4938 13.4938 k = 0.5000 0.5000 0.0769 ( 2148 PWs) bands (ev): -20.7882 -20.7882 -5.6214 -5.6214 -4.8731 -4.8731 -4.5784 -4.5784 2.4661 2.4661 2.5540 2.5540 3.6847 3.6847 3.9072 3.9072 4.2854 4.2854 4.9713 4.9713 8.4219 8.4219 8.8920 8.8920 10.9689 10.9689 13.2809 13.2809 k = 0.5000 0.5000 0.0897 ( 2156 PWs) bands (ev): -20.7878 -20.7878 -5.6220 -5.6220 -4.8723 -4.8723 -4.5847 -4.5847 2.4720 2.4720 2.5571 2.5571 3.6976 3.6976 3.9093 3.9093 4.2863 4.2863 4.9777 4.9777 8.4001 8.4001 8.8707 8.8707 11.0098 11.0098 13.0659 13.0659 k = 0.5000 0.5000 0.1026 ( 2156 PWs) bands (ev): -20.7873 -20.7873 -5.6228 -5.6228 -4.8713 -4.8713 -4.5918 -4.5918 2.4786 2.4786 2.5606 2.5606 3.7124 3.7124 3.9117 3.9117 4.2874 4.2874 4.9853 4.9853 8.3755 8.3755 8.8467 8.8467 11.0570 11.0570 12.8505 12.8505 k = 0.5000 0.5000 0.1154 ( 2148 PWs) bands (ev): -20.7868 -20.7868 -5.6237 -5.6237 -4.8702 -4.8702 -4.5996 -4.5996 2.4859 2.4859 2.5645 2.5645 3.7291 3.7291 3.9144 3.9144 4.2886 4.2886 4.9941 4.9941 8.3483 8.3483 8.8202 8.8202 11.1103 11.1103 12.6353 12.6353 k = 0.5000 0.5000 0.1282 ( 2148 PWs) bands (ev): -20.7862 -20.7862 -5.6247 -5.6247 -4.8690 -4.8690 -4.6081 -4.6081 2.4937 2.4937 2.5686 2.5686 3.7477 3.7477 3.9173 3.9173 4.2899 4.2899 5.0042 5.0042 8.3187 8.3187 8.7915 8.7915 11.1697 11.1697 12.4209 12.4209 k = 0.5000 0.5000 0.1410 ( 2132 PWs) bands (ev): -20.7856 -20.7856 -5.6258 -5.6258 -4.8678 -4.8678 -4.6172 -4.6172 2.5020 2.5020 2.5731 2.5731 3.7681 3.7681 3.9204 3.9204 4.2914 4.2914 5.0158 5.0158 8.2870 8.2870 8.7607 8.7607 11.2352 11.2352 12.2075 12.2075 k = 0.5000 0.5000 0.1538 ( 2132 PWs) bands (ev): -20.7849 -20.7849 -5.6270 -5.6270 -4.8664 -4.8664 -4.6268 -4.6268 2.5107 2.5107 2.5778 2.5778 3.7903 3.7903 3.9237 3.9237 4.2930 4.2930 5.0288 5.0288 8.2535 8.2535 8.7281 8.7281 11.3066 11.3066 11.9957 11.9957 k = 0.5000 0.5000 0.1667 ( 2120 PWs) bands (ev): -20.7842 -20.7842 -5.6283 -5.6283 -4.8649 -4.8649 -4.6369 -4.6369 2.5197 2.5197 2.5827 2.5827 3.8141 3.8141 3.9272 3.9272 4.2947 4.2947 5.0436 5.0436 8.2183 8.2183 8.6940 8.6940 11.3840 11.3840 11.7855 11.7855 k = 0.5000 0.5000 0.1795 ( 2132 PWs) bands (ev): -20.7835 -20.7835 -5.6297 -5.6297 -4.8634 -4.8634 -4.6474 -4.6474 2.5289 2.5289 2.5877 2.5877 3.8394 3.8394 3.9308 3.9308 4.2966 4.2966 5.0603 5.0603 8.1817 8.1817 8.6587 8.6587 11.4672 11.4672 11.5772 11.5772 k = 0.5000 0.5000 0.1923 ( 2136 PWs) bands (ev): -20.7828 -20.7828 -5.6313 -5.6313 -4.8618 -4.8618 -4.6582 -4.6582 2.5383 2.5383 2.5929 2.5929 3.8661 3.8661 3.9344 3.9344 4.2985 4.2985 5.0789 5.0789 8.1441 8.1441 8.6224 8.6224 11.3711 11.3711 11.5562 11.5562 k = 0.5000 0.5000 0.2051 ( 2136 PWs) bands (ev): -20.7820 -20.7820 -5.6330 -5.6330 -4.8602 -4.8602 -4.6691 -4.6691 2.5477 2.5477 2.5981 2.5981 3.8940 3.8940 3.9382 3.9382 4.3006 4.3006 5.0998 5.0998 8.1056 8.1056 8.5853 8.5853 11.1674 11.1674 11.6507 11.6507 k = 0.5000 0.5000 0.2179 ( 2136 PWs) bands (ev): -20.7812 -20.7812 -5.6348 -5.6348 -4.8585 -4.8585 -4.6802 -4.6802 2.5570 2.5570 2.6034 2.6034 3.9229 3.9229 3.9420 3.9420 4.3027 4.3027 5.1230 5.1230 8.0665 8.0665 8.5478 8.5478 10.9662 10.9662 11.7508 11.7508 k = 0.5000 0.5000 0.2308 ( 2136 PWs) bands (ev): -20.7804 -20.7804 -5.6366 -5.6366 -4.8568 -4.8568 -4.6914 -4.6914 2.5663 2.5663 2.6087 2.6087 3.9458 3.9458 3.9525 3.9525 4.3050 4.3050 5.1490 5.1490 8.0270 8.0270 8.5101 8.5101 10.7677 10.7677 11.8563 11.8563 k = 0.5000 0.5000 0.2436 ( 2136 PWs) bands (ev): -20.7796 -20.7796 -5.6386 -5.6386 -4.8551 -4.8551 -4.7025 -4.7025 2.5755 2.5755 2.6140 2.6140 3.9496 3.9496 3.9826 3.9826 4.3073 4.3073 5.1778 5.1778 7.9873 7.9873 8.4724 8.4724 10.5722 10.5722 11.9670 11.9670 k = 0.5000 0.5000 0.2564 ( 2136 PWs) bands (ev): -20.7787 -20.7787 -5.6407 -5.6407 -4.8534 -4.8534 -4.7134 -4.7134 2.5844 2.5844 2.6192 2.6192 3.9534 3.9534 4.0128 4.0128 4.3096 4.3096 5.2097 5.2097 7.9478 7.9478 8.4350 8.4350 10.3798 10.3798 12.0828 12.0828 k = 0.5000 0.5000 0.2692 ( 2132 PWs) bands (ev): -20.7779 -20.7779 -5.6428 -5.6428 -4.8517 -4.8517 -4.7243 -4.7243 2.5931 2.5931 2.6243 2.6243 3.9571 3.9571 4.0430 4.0430 4.3120 4.3120 5.2449 5.2449 7.9084 7.9084 8.3981 8.3981 10.1908 10.1908 12.2035 12.2035 k = 0.5000 0.5000 0.2821 ( 2140 PWs) bands (ev): -20.7771 -20.7771 -5.6450 -5.6450 -4.8500 -4.8500 -4.7348 -4.7348 2.6015 2.6015 2.6292 2.6292 3.9607 3.9607 4.0727 4.0727 4.3144 4.3144 5.2837 5.2837 7.8695 7.8695 8.3619 8.3619 10.0054 10.0054 12.3289 12.3289 k = 0.5000 0.5000 0.2949 ( 2140 PWs) bands (ev): -20.7763 -20.7763 -5.6472 -5.6472 -4.8483 -4.8483 -4.7450 -4.7450 2.6095 2.6095 2.6341 2.6341 3.9643 3.9643 4.1018 4.1018 4.3168 4.3168 5.3261 5.3261 7.8312 7.8312 8.3266 8.3266 9.8239 9.8239 12.4586 12.4586 k = 0.5000 0.5000 0.3077 ( 2144 PWs) bands (ev): -20.7755 -20.7755 -5.6495 -5.6495 -4.8467 -4.8467 -4.7549 -4.7549 2.6172 2.6172 2.6387 2.6387 3.9677 3.9677 4.1298 4.1298 4.3192 4.3192 5.3724 5.3724 7.7936 7.7936 8.2925 8.2925 9.6466 9.6466 12.5925 12.5925 k = 0.5000 0.5000 0.3205 ( 2144 PWs) bands (ev): -20.7748 -20.7748 -5.6517 -5.6517 -4.8451 -4.8451 -4.7644 -4.7644 2.6244 2.6244 2.6431 2.6431 3.9710 3.9710 4.1566 4.1566 4.3215 4.3215 5.4225 5.4225 7.7568 7.7568 8.2597 8.2597 9.4739 9.4739 12.7302 12.7302 k = 0.5000 0.5000 0.3333 ( 2144 PWs) bands (ev): -20.7741 -20.7741 -5.6540 -5.6540 -4.8436 -4.8436 -4.7733 -4.7733 2.6313 2.6313 2.6474 2.6474 3.9741 3.9741 4.1819 4.1819 4.3238 4.3238 5.4765 5.4765 7.7209 7.7209 8.2283 8.2283 9.3061 9.3061 12.8712 12.8712 k = 0.5000 0.5000 0.3462 ( 2144 PWs) bands (ev): -20.7734 -20.7734 -5.6562 -5.6562 -4.8421 -4.8421 -4.7818 -4.7818 2.6377 2.6377 2.6513 2.6513 3.9770 3.9770 4.2055 4.2055 4.3260 4.3260 5.5342 5.5342 7.6858 7.6858 8.1987 8.1987 9.1439 9.1439 13.0151 13.0151 k = 0.5000 0.5000 0.3590 ( 2152 PWs) bands (ev): -20.7727 -20.7727 -5.6583 -5.6583 -4.8407 -4.8407 -4.7897 -4.7897 2.6436 2.6436 2.6550 2.6550 3.9798 3.9798 4.2274 4.2274 4.3281 4.3281 5.5953 5.5953 7.6515 7.6515 8.1708 8.1708 8.9879 8.9879 13.1614 13.1614 k = 0.5000 0.5000 0.3718 ( 2152 PWs) bands (ev): -20.7721 -20.7721 -5.6604 -5.6604 -4.8394 -4.8394 -4.7970 -4.7970 2.6490 2.6490 2.6585 2.6585 3.9823 3.9823 4.2474 4.2474 4.3301 4.3301 5.6594 5.6594 7.6179 7.6179 8.1449 8.1449 8.8388 8.8388 13.3092 13.3092 k = 0.5000 0.5000 0.3846 ( 2152 PWs) bands (ev): -20.7715 -20.7715 -5.6624 -5.6624 -4.8382 -4.8382 -4.8036 -4.8036 2.6540 2.6540 2.6616 2.6616 3.9847 3.9847 4.2654 4.2654 4.3320 4.3320 5.7260 5.7260 7.5849 7.5849 8.1211 8.1211 8.6976 8.6976 13.4575 13.4575 k = 0.5000 0.5000 0.3974 ( 2160 PWs) bands (ev): -20.7710 -20.7710 -5.6642 -5.6642 -4.8371 -4.8371 -4.8097 -4.8097 2.6585 2.6585 2.6645 2.6645 3.9868 3.9868 4.2815 4.2815 4.3337 4.3337 5.7942 5.7942 7.5521 7.5521 8.0994 8.0994 8.5654 8.5654 13.6053 13.6053 k = 0.5000 0.5000 0.4103 ( 2176 PWs) bands (ev): -20.7705 -20.7705 -5.6659 -5.6659 -4.8361 -4.8361 -4.8150 -4.8150 2.6624 2.6624 2.6670 2.6670 3.9887 3.9887 4.2956 4.2956 4.3353 4.3353 5.8631 5.8631 7.5194 7.5194 8.0801 8.0801 8.4439 8.4439 13.7506 13.7506 k = 0.5000 0.5000 0.4231 ( 2184 PWs) bands (ev): -20.7701 -20.7701 -5.6674 -5.6674 -4.8353 -4.8353 -4.8197 -4.8197 2.6659 2.6659 2.6692 2.6692 3.9904 3.9904 4.3077 4.3077 4.3367 4.3367 5.9311 5.9311 7.4865 7.4865 8.0632 8.0632 8.3345 8.3345 13.8914 13.8914 k = 0.5000 0.5000 0.4359 ( 2184 PWs) bands (ev): -20.7698 -20.7698 -5.6687 -5.6687 -4.8345 -4.8345 -4.8237 -4.8237 2.6688 2.6688 2.6711 2.6711 3.9918 3.9918 4.3178 4.3178 4.3379 4.3379 5.9966 5.9966 7.4537 7.4537 8.0487 8.0487 8.2390 8.2390 14.0245 14.0246 k = 0.5000 0.5000 0.4487 ( 2176 PWs) bands (ev): -20.7695 -20.7695 -5.6698 -5.6698 -4.8339 -4.8339 -4.8270 -4.8270 2.6712 2.6712 2.6727 2.6727 3.9930 3.9930 4.3261 4.3261 4.3389 4.3389 6.0570 6.0570 7.4216 7.4216 8.0368 8.0368 8.1592 8.1592 14.1455 14.1455 k = 0.5000 0.5000 0.4615 ( 2176 PWs) bands (ev): -20.7692 -20.7692 -5.6706 -5.6706 -4.8334 -4.8334 -4.8295 -4.8295 2.6730 2.6730 2.6739 2.6739 3.9939 3.9939 4.3325 4.3325 4.3396 4.3396 6.1095 6.1095 7.3918 7.3918 8.0274 8.0274 8.0964 8.0964 14.2479 14.2479 k = 0.5000 0.5000 0.4744 ( 2176 PWs) bands (ev): -20.7691 -20.7691 -5.6712 -5.6712 -4.8331 -4.8331 -4.8313 -4.8313 2.6744 2.6744 2.6748 2.6748 3.9945 3.9945 4.3370 4.3370 4.3402 4.3402 6.1507 6.1507 7.3670 7.3670 8.0207 8.0207 8.0513 8.0513 14.3208 14.3209 k = 0.5000 0.5000 0.4872 ( 2176 PWs) bands (ev): -20.7690 -20.7690 -5.6716 -5.6716 -4.8329 -4.8329 -4.8324 -4.8324 2.6752 2.6752 2.6753 2.6753 3.9949 3.9949 4.3398 4.3398 4.3405 4.3405 6.1772 6.1772 7.3503 7.3503 8.0167 8.0167 8.0243 8.0243 14.3546 14.3546 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -20.7689 -20.7689 -5.6718 -5.6718 -4.8328 -4.8328 -4.8328 -4.8328 2.6754 2.6754 2.6754 2.6754 3.9951 3.9951 4.3407 4.3407 4.3407 4.3407 6.1864 6.1864 7.3444 7.3444 8.0153 8.0153 8.0153 8.0153 14.3623 14.3623 Writing output data file RbAu.save init_run : 0.22s CPU 0.33s WALL ( 1 calls) electrons : 42.50s CPU 43.70s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 42.49s CPU 43.69s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 300 calls) cegterg : 39.69s CPU 40.55s WALL ( 370 calls) Called by sum_band: Called by *egterg: h_psi : 15.61s CPU 16.82s WALL ( 6312 calls) s_psi : 1.01s CPU 0.97s WALL ( 6312 calls) g_psi : 0.06s CPU 0.06s WALL ( 5642 calls) cdiaghg : 21.32s CPU 21.30s WALL ( 5942 calls) cegterg:over : 1.49s CPU 1.41s WALL ( 5642 calls) cegterg:upda : 1.17s CPU 1.09s WALL ( 5642 calls) cegterg:last : 0.42s CPU 0.53s WALL ( 1053 calls) cdiaghg:chol : 0.98s CPU 1.06s WALL ( 5942 calls) cdiaghg:inve : 0.52s CPU 0.51s WALL ( 5942 calls) cdiaghg:para : 1.16s CPU 1.25s WALL ( 11884 calls) Called by h_psi: h_psi:vloc : 13.53s CPU 14.60s WALL ( 6312 calls) h_psi:vnl : 2.05s CPU 2.19s WALL ( 6312 calls) add_vuspsi : 1.21s CPU 1.25s WALL ( 6312 calls) General routines calbec : 0.83s CPU 0.92s WALL ( 6312 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.13s CPU 13.02s WALL ( 392232 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.03s CPU 0.08s WALL ( 600 calls) Parallel routines fft_scatter : 7.88s CPU 8.26s WALL ( 392255 calls) PWSCF : 49.73s CPU 57.54s WALL This run was terminated on: 13:35:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=