Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23:13 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: ./TiBe.save/ file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 59 22 6 2067 464 78 Max 60 23 7 2072 475 83 Sum 2145 793 241 74509 16879 2897 bravais-lattice index = 14 lattice parameter (alat) = 5.5558 a.u. unit-cell volume = 171.4899 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.555794 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Be 4.00 9.01220 Be( 1.00) Ti 12.00 47.86700 Ti( 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= 413 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 2) = ( 0.0000000 0.0092593 -0.0000000), wk = 0.0024213 k( 3) = ( 0.0000000 0.0185185 -0.0000000), wk = 0.0024213 k( 4) = ( 0.0000000 0.0277778 -0.0000000), wk = 0.0024213 k( 5) = ( 0.0000000 0.0370370 -0.0000000), wk = 0.0024213 k( 6) = ( 0.0000000 0.0462963 -0.0000000), wk = 0.0024213 k( 7) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0024213 k( 8) = ( 0.0000000 0.0648148 -0.0000000), wk = 0.0024213 k( 9) = ( 0.0000000 0.0740741 -0.0000000), wk = 0.0024213 k( 10) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0024213 k( 11) = ( 0.0000000 0.0925926 -0.0000000), wk = 0.0024213 k( 12) = ( 0.0000000 0.1018518 -0.0000000), wk = 0.0024213 k( 13) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0024213 k( 14) = ( 0.0000000 0.1203704 -0.0000000), wk = 0.0024213 k( 15) = ( 0.0000000 0.1296296 -0.0000000), wk = 0.0024213 k( 16) = ( 0.0000000 0.1388889 -0.0000000), wk = 0.0024213 k( 17) = ( 0.0000000 0.1481482 -0.0000000), wk = 0.0024213 k( 18) = ( 0.0000000 0.1574074 -0.0000000), wk = 0.0024213 k( 19) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0024213 k( 20) = ( 0.0000000 0.1759259 -0.0000000), wk = 0.0024213 k( 21) = ( 0.0000000 0.1851852 -0.0000000), wk = 0.0024213 k( 22) = ( 0.0000000 0.1944444 -0.0000000), wk = 0.0024213 k( 23) = ( 0.0000000 0.2037037 -0.0000000), wk = 0.0024213 k( 24) = ( 0.0000000 0.2129630 -0.0000000), wk = 0.0024213 k( 25) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0024213 k( 26) = ( 0.0000000 0.2314815 -0.0000000), wk = 0.0024213 k( 27) = ( 0.0000000 0.2407407 -0.0000000), wk = 0.0024213 k( 28) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0024213 k( 29) = ( 0.0000000 0.2592593 -0.0000000), wk = 0.0024213 k( 30) = ( 0.0000000 0.2685185 -0.0000000), wk = 0.0024213 k( 31) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0024213 k( 32) = ( 0.0000000 0.2870370 -0.0000000), wk = 0.0024213 k( 33) = ( 0.0000000 0.2962963 -0.0000000), wk = 0.0024213 k( 34) = ( 0.0000000 0.3055556 -0.0000000), wk = 0.0024213 k( 35) = ( 0.0000000 0.3148148 -0.0000000), wk = 0.0024213 k( 36) = ( 0.0000000 0.3240741 -0.0000000), wk = 0.0024213 k( 37) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0024213 k( 38) = ( 0.0000000 0.3425926 -0.0000000), wk = 0.0024213 k( 39) = ( 0.0000000 0.3518519 -0.0000000), wk = 0.0024213 k( 40) = ( 0.0000000 0.3611111 -0.0000000), wk = 0.0024213 k( 41) = ( 0.0000000 0.3703704 -0.0000000), wk = 0.0024213 k( 42) = ( 0.0000000 0.3796296 -0.0000000), wk = 0.0024213 k( 43) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0024213 k( 44) = ( 0.0000000 0.3981481 -0.0000000), wk = 0.0024213 k( 45) = ( 0.0000000 0.4074074 -0.0000000), wk = 0.0024213 k( 46) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0024213 k( 47) = ( 0.0000000 0.4259259 -0.0000000), wk = 0.0024213 k( 48) = ( 0.0000000 0.4351852 -0.0000000), wk = 0.0024213 k( 49) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0024213 k( 50) = ( 0.0000000 0.4537037 -0.0000000), wk = 0.0024213 k( 51) = ( 0.0000000 0.4629630 -0.0000000), wk = 0.0024213 k( 52) = ( 0.0000000 0.4722222 -0.0000000), wk = 0.0024213 k( 53) = ( 0.0000000 0.4814815 -0.0000000), wk = 0.0024213 k( 54) = ( 0.0000000 0.4907407 -0.0000000), wk = 0.0024213 k( 55) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024213 k( 56) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024213 k( 57) = ( 0.0092593 0.5000000 -0.0000000), wk = 0.0024213 k( 58) = ( 0.0185185 0.5000000 -0.0000000), wk = 0.0024213 k( 59) = ( 0.0277778 0.5000000 -0.0000000), wk = 0.0024213 k( 60) = ( 0.0370370 0.5000000 -0.0000000), wk = 0.0024213 k( 61) = ( 0.0462963 0.5000000 -0.0000000), wk = 0.0024213 k( 62) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0024213 k( 63) = ( 0.0648148 0.5000000 -0.0000000), wk = 0.0024213 k( 64) = ( 0.0740741 0.5000000 -0.0000000), wk = 0.0024213 k( 65) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0024213 k( 66) = ( 0.0925926 0.5000000 -0.0000000), wk = 0.0024213 k( 67) = ( 0.1018518 0.5000000 -0.0000000), wk = 0.0024213 k( 68) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0024213 k( 69) = ( 0.1203704 0.5000000 -0.0000000), wk = 0.0024213 k( 70) = ( 0.1296296 0.5000000 -0.0000000), wk = 0.0024213 k( 71) = ( 0.1388889 0.5000000 -0.0000000), wk = 0.0024213 k( 72) = ( 0.1481482 0.5000000 -0.0000000), wk = 0.0024213 k( 73) = ( 0.1574074 0.5000000 -0.0000000), wk = 0.0024213 k( 74) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0024213 k( 75) = ( 0.1759259 0.5000000 -0.0000000), wk = 0.0024213 k( 76) = ( 0.1851852 0.5000000 -0.0000000), wk = 0.0024213 k( 77) = ( 0.1944444 0.5000000 -0.0000000), wk = 0.0024213 k( 78) = ( 0.2037037 0.5000000 -0.0000000), wk = 0.0024213 k( 79) = ( 0.2129630 0.5000000 -0.0000000), wk = 0.0024213 k( 80) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0024213 k( 81) = ( 0.2314815 0.5000000 -0.0000000), wk = 0.0024213 k( 82) = ( 0.2407407 0.5000000 -0.0000000), wk = 0.0024213 k( 83) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0024213 k( 84) = ( 0.2592593 0.5000000 -0.0000000), wk = 0.0024213 k( 85) = ( 0.2685185 0.5000000 -0.0000000), wk = 0.0024213 k( 86) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0024213 k( 87) = ( 0.2870370 0.5000000 -0.0000000), wk = 0.0024213 k( 88) = ( 0.2962963 0.5000000 -0.0000000), wk = 0.0024213 k( 89) = ( 0.3055556 0.5000000 -0.0000000), wk = 0.0024213 k( 90) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0024213 k( 91) = ( 0.3240741 0.5000000 -0.0000000), wk = 0.0024213 k( 92) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0024213 k( 93) = ( 0.3425926 0.5000000 -0.0000000), wk = 0.0024213 k( 94) = ( 0.3518519 0.5000000 -0.0000000), wk = 0.0024213 k( 95) = ( 0.3611111 0.5000000 -0.0000000), wk = 0.0024213 k( 96) = ( 0.3703704 0.5000000 -0.0000000), wk = 0.0024213 k( 97) = ( 0.3796296 0.5000000 -0.0000000), wk = 0.0024213 k( 98) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0024213 k( 99) = ( 0.3981481 0.5000000 -0.0000000), wk = 0.0024213 k( 100) = ( 0.4074074 0.5000000 -0.0000000), wk = 0.0024213 k( 101) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0024213 k( 102) = ( 0.4259259 0.5000000 -0.0000000), wk = 0.0024213 k( 103) = ( 0.4351852 0.5000000 -0.0000000), wk = 0.0024213 k( 104) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0024213 k( 105) = ( 0.4537037 0.5000000 -0.0000000), wk = 0.0024213 k( 106) = ( 0.4629630 0.5000000 -0.0000000), wk = 0.0024213 k( 107) = ( 0.4722222 0.5000000 -0.0000000), wk = 0.0024213 k( 108) = ( 0.4814815 0.5000000 -0.0000000), wk = 0.0024213 k( 109) = ( 0.4907407 0.5000000 -0.0000000), wk = 0.0024213 k( 110) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024213 k( 111) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024213 k( 112) = ( 0.4934211 0.4934210 -0.0000000), wk = 0.0024213 k( 113) = ( 0.4868421 0.4868421 -0.0000000), wk = 0.0024213 k( 114) = ( 0.4802632 0.4802632 -0.0000000), wk = 0.0024213 k( 115) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0024213 k( 116) = ( 0.4671053 0.4671053 -0.0000000), wk = 0.0024213 k( 117) = ( 0.4605263 0.4605263 -0.0000000), wk = 0.0024213 k( 118) = ( 0.4539474 0.4539474 -0.0000000), wk = 0.0024213 k( 119) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0024213 k( 120) = ( 0.4407895 0.4407895 -0.0000000), wk = 0.0024213 k( 121) = ( 0.4342105 0.4342105 -0.0000000), wk = 0.0024213 k( 122) = ( 0.4276316 0.4276316 -0.0000000), wk = 0.0024213 k( 123) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0024213 k( 124) = ( 0.4144737 0.4144737 -0.0000000), wk = 0.0024213 k( 125) = ( 0.4078947 0.4078947 -0.0000000), wk = 0.0024213 k( 126) = ( 0.4013158 0.4013158 -0.0000000), wk = 0.0024213 k( 127) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0024213 k( 128) = ( 0.3881579 0.3881579 -0.0000000), wk = 0.0024213 k( 129) = ( 0.3815789 0.3815789 -0.0000000), wk = 0.0024213 k( 130) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0024213 k( 131) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0024213 k( 132) = ( 0.3618421 0.3618421 -0.0000000), wk = 0.0024213 k( 133) = ( 0.3552632 0.3552632 -0.0000000), wk = 0.0024213 k( 134) = ( 0.3486842 0.3486842 -0.0000000), wk = 0.0024213 k( 135) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0024213 k( 136) = ( 0.3355263 0.3355263 -0.0000000), wk = 0.0024213 k( 137) = ( 0.3289474 0.3289474 -0.0000000), wk = 0.0024213 k( 138) = ( 0.3223684 0.3223684 -0.0000000), wk = 0.0024213 k( 139) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0024213 k( 140) = ( 0.3092105 0.3092105 -0.0000000), wk = 0.0024213 k( 141) = ( 0.3026316 0.3026316 -0.0000000), wk = 0.0024213 k( 142) = ( 0.2960526 0.2960526 -0.0000000), wk = 0.0024213 k( 143) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0024213 k( 144) = ( 0.2828947 0.2828947 -0.0000000), wk = 0.0024213 k( 145) = ( 0.2763158 0.2763158 -0.0000000), wk = 0.0024213 k( 146) = ( 0.2697368 0.2697368 -0.0000000), wk = 0.0024213 k( 147) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0024213 k( 148) = ( 0.2565789 0.2565789 -0.0000000), wk = 0.0024213 k( 149) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0024213 k( 150) = ( 0.2434210 0.2434210 -0.0000000), wk = 0.0024213 k( 151) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0024213 k( 152) = ( 0.2302632 0.2302632 -0.0000000), wk = 0.0024213 k( 153) = ( 0.2236842 0.2236842 -0.0000000), wk = 0.0024213 k( 154) = ( 0.2171053 0.2171053 -0.0000000), wk = 0.0024213 k( 155) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0024213 k( 156) = ( 0.2039474 0.2039474 -0.0000000), wk = 0.0024213 k( 157) = ( 0.1973684 0.1973684 -0.0000000), wk = 0.0024213 k( 158) = ( 0.1907895 0.1907895 -0.0000000), wk = 0.0024213 k( 159) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0024213 k( 160) = ( 0.1776316 0.1776316 -0.0000000), wk = 0.0024213 k( 161) = ( 0.1710526 0.1710526 -0.0000000), wk = 0.0024213 k( 162) = ( 0.1644737 0.1644737 -0.0000000), wk = 0.0024213 k( 163) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0024213 k( 164) = ( 0.1513158 0.1513158 -0.0000000), wk = 0.0024213 k( 165) = ( 0.1447368 0.1447368 -0.0000000), wk = 0.0024213 k( 166) = ( 0.1381579 0.1381579 -0.0000000), wk = 0.0024213 k( 167) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0024213 k( 168) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0024213 k( 169) = ( 0.1184210 0.1184210 -0.0000000), wk = 0.0024213 k( 170) = ( 0.1118421 0.1118421 -0.0000000), wk = 0.0024213 k( 171) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0024213 k( 172) = ( 0.0986842 0.0986842 -0.0000000), wk = 0.0024213 k( 173) = ( 0.0921053 0.0921053 -0.0000000), wk = 0.0024213 k( 174) = ( 0.0855263 0.0855263 -0.0000000), wk = 0.0024213 k( 175) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0024213 k( 176) = ( 0.0723684 0.0723684 -0.0000000), wk = 0.0024213 k( 177) = ( 0.0657895 0.0657895 -0.0000000), wk = 0.0024213 k( 178) = ( 0.0592105 0.0592105 -0.0000000), wk = 0.0024213 k( 179) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0024213 k( 180) = ( 0.0460526 0.0460526 -0.0000000), wk = 0.0024213 k( 181) = ( 0.0394737 0.0394737 -0.0000000), wk = 0.0024213 k( 182) = ( 0.0328947 0.0328947 -0.0000000), wk = 0.0024213 k( 183) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0024213 k( 184) = ( 0.0197368 0.0197368 -0.0000000), wk = 0.0024213 k( 185) = ( 0.0131579 0.0131579 -0.0000000), wk = 0.0024213 k( 186) = ( 0.0065790 0.0065789 -0.0000000), wk = 0.0024213 k( 187) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 188) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 189) = ( 0.0053763 0.0053763 0.0053763), wk = 0.0024213 k( 190) = ( 0.0107527 0.0107527 0.0107527), wk = 0.0024213 k( 191) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0024213 k( 192) = ( 0.0215054 0.0215054 0.0215054), wk = 0.0024213 k( 193) = ( 0.0268817 0.0268817 0.0268817), wk = 0.0024213 k( 194) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0024213 k( 195) = ( 0.0376344 0.0376344 0.0376344), wk = 0.0024213 k( 196) = ( 0.0430108 0.0430107 0.0430107), wk = 0.0024213 k( 197) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0024213 k( 198) = ( 0.0537634 0.0537634 0.0537634), wk = 0.0024213 k( 199) = ( 0.0591398 0.0591398 0.0591398), wk = 0.0024213 k( 200) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0024213 k( 201) = ( 0.0698925 0.0698925 0.0698925), wk = 0.0024213 k( 202) = ( 0.0752688 0.0752688 0.0752688), wk = 0.0024213 k( 203) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0024213 k( 204) = ( 0.0860215 0.0860215 0.0860215), wk = 0.0024213 k( 205) = ( 0.0913979 0.0913978 0.0913978), wk = 0.0024213 k( 206) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0024213 k( 207) = ( 0.1021505 0.1021505 0.1021505), wk = 0.0024213 k( 208) = ( 0.1075269 0.1075269 0.1075269), wk = 0.0024213 k( 209) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0024213 k( 210) = ( 0.1182796 0.1182796 0.1182796), wk = 0.0024213 k( 211) = ( 0.1236559 0.1236559 0.1236559), wk = 0.0024213 k( 212) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0024213 k( 213) = ( 0.1344086 0.1344086 0.1344086), wk = 0.0024213 k( 214) = ( 0.1397849 0.1397849 0.1397849), wk = 0.0024213 k( 215) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0024213 k( 216) = ( 0.1505376 0.1505376 0.1505376), wk = 0.0024213 k( 217) = ( 0.1559140 0.1559140 0.1559140), wk = 0.0024213 k( 218) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0024213 k( 219) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0024213 k( 220) = ( 0.1720430 0.1720430 0.1720430), wk = 0.0024213 k( 221) = ( 0.1774194 0.1774193 0.1774193), wk = 0.0024213 k( 222) = ( 0.1827957 0.1827957 0.1827957), wk = 0.0024213 k( 223) = ( 0.1881720 0.1881720 0.1881720), wk = 0.0024213 k( 224) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0024213 k( 225) = ( 0.1989247 0.1989247 0.1989247), wk = 0.0024213 k( 226) = ( 0.2043011 0.2043011 0.2043011), wk = 0.0024213 k( 227) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0024213 k( 228) = ( 0.2150538 0.2150538 0.2150538), wk = 0.0024213 k( 229) = ( 0.2204301 0.2204301 0.2204301), wk = 0.0024213 k( 230) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0024213 k( 231) = ( 0.2311828 0.2311828 0.2311828), wk = 0.0024213 k( 232) = ( 0.2365591 0.2365591 0.2365591), wk = 0.0024213 k( 233) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0024213 k( 234) = ( 0.2473118 0.2473118 0.2473118), wk = 0.0024213 k( 235) = ( 0.2526882 0.2526882 0.2526882), wk = 0.0024213 k( 236) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0024213 k( 237) = ( 0.2634409 0.2634409 0.2634409), wk = 0.0024213 k( 238) = ( 0.2688172 0.2688172 0.2688172), wk = 0.0024213 k( 239) = ( 0.2741936 0.2741936 0.2741935), wk = 0.0024213 k( 240) = ( 0.2795699 0.2795699 0.2795699), wk = 0.0024213 k( 241) = ( 0.2849462 0.2849462 0.2849462), wk = 0.0024213 k( 242) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0024213 k( 243) = ( 0.2956989 0.2956989 0.2956989), wk = 0.0024213 k( 244) = ( 0.3010753 0.3010753 0.3010753), wk = 0.0024213 k( 245) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0024213 k( 246) = ( 0.3118280 0.3118280 0.3118280), wk = 0.0024213 k( 247) = ( 0.3172043 0.3172043 0.3172043), wk = 0.0024213 k( 248) = ( 0.3225807 0.3225806 0.3225806), wk = 0.0024213 k( 249) = ( 0.3279570 0.3279570 0.3279570), wk = 0.0024213 k( 250) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024213 k( 251) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0024213 k( 252) = ( 0.3440860 0.3440860 0.3440860), wk = 0.0024213 k( 253) = ( 0.3494624 0.3494624 0.3494624), wk = 0.0024213 k( 254) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0024213 k( 255) = ( 0.3602150 0.3602150 0.3602150), wk = 0.0024213 k( 256) = ( 0.3655914 0.3655914 0.3655914), wk = 0.0024213 k( 257) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0024213 k( 258) = ( 0.3763441 0.3763441 0.3763441), wk = 0.0024213 k( 259) = ( 0.3817204 0.3817204 0.3817204), wk = 0.0024213 k( 260) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0024213 k( 261) = ( 0.3924731 0.3924731 0.3924731), wk = 0.0024213 k( 262) = ( 0.3978495 0.3978495 0.3978495), wk = 0.0024213 k( 263) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0024213 k( 264) = ( 0.4086021 0.4086021 0.4086021), wk = 0.0024213 k( 265) = ( 0.4139785 0.4139785 0.4139785), wk = 0.0024213 k( 266) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0024213 k( 267) = ( 0.4247312 0.4247312 0.4247312), wk = 0.0024213 k( 268) = ( 0.4301075 0.4301075 0.4301075), wk = 0.0024213 k( 269) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0024213 k( 270) = ( 0.4408602 0.4408602 0.4408602), wk = 0.0024213 k( 271) = ( 0.4462366 0.4462366 0.4462366), wk = 0.0024213 k( 272) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0024213 k( 273) = ( 0.4569893 0.4569892 0.4569892), wk = 0.0024213 k( 274) = ( 0.4623656 0.4623656 0.4623656), wk = 0.0024213 k( 275) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0024213 k( 276) = ( 0.4731183 0.4731183 0.4731183), wk = 0.0024213 k( 277) = ( 0.4784946 0.4784946 0.4784946), wk = 0.0024213 k( 278) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0024213 k( 279) = ( 0.4892473 0.4892473 0.4892473), wk = 0.0024213 k( 280) = ( 0.4946237 0.4946237 0.4946237), wk = 0.0024213 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024213 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024213 k( 283) = ( 0.4934211 0.5000000 0.4934210), wk = 0.0024213 k( 284) = ( 0.4868421 0.5000000 0.4868421), wk = 0.0024213 k( 285) = ( 0.4802632 0.5000000 0.4802632), wk = 0.0024213 k( 286) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0024213 k( 287) = ( 0.4671053 0.5000000 0.4671053), wk = 0.0024213 k( 288) = ( 0.4605263 0.5000000 0.4605263), wk = 0.0024213 k( 289) = ( 0.4539474 0.5000000 0.4539474), wk = 0.0024213 k( 290) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0024213 k( 291) = ( 0.4407895 0.5000000 0.4407895), wk = 0.0024213 k( 292) = ( 0.4342105 0.5000000 0.4342105), wk = 0.0024213 k( 293) = ( 0.4276316 0.5000000 0.4276316), wk = 0.0024213 k( 294) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0024213 k( 295) = ( 0.4144737 0.5000000 0.4144737), wk = 0.0024213 k( 296) = ( 0.4078947 0.5000000 0.4078947), wk = 0.0024213 k( 297) = ( 0.4013158 0.5000000 0.4013158), wk = 0.0024213 k( 298) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0024213 k( 299) = ( 0.3881579 0.5000000 0.3881579), wk = 0.0024213 k( 300) = ( 0.3815789 0.5000000 0.3815789), wk = 0.0024213 k( 301) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0024213 k( 302) = ( 0.3684211 0.5000000 0.3684210), wk = 0.0024213 k( 303) = ( 0.3618421 0.5000000 0.3618421), wk = 0.0024213 k( 304) = ( 0.3552632 0.5000000 0.3552632), wk = 0.0024213 k( 305) = ( 0.3486842 0.5000000 0.3486842), wk = 0.0024213 k( 306) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0024213 k( 307) = ( 0.3355263 0.5000000 0.3355263), wk = 0.0024213 k( 308) = ( 0.3289474 0.5000000 0.3289474), wk = 0.0024213 k( 309) = ( 0.3223684 0.5000000 0.3223684), wk = 0.0024213 k( 310) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0024213 k( 311) = ( 0.3092105 0.5000000 0.3092105), wk = 0.0024213 k( 312) = ( 0.3026316 0.5000000 0.3026316), wk = 0.0024213 k( 313) = ( 0.2960526 0.5000000 0.2960526), wk = 0.0024213 k( 314) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0024213 k( 315) = ( 0.2828947 0.5000000 0.2828947), wk = 0.0024213 k( 316) = ( 0.2763158 0.5000000 0.2763158), wk = 0.0024213 k( 317) = ( 0.2697368 0.5000000 0.2697368), wk = 0.0024213 k( 318) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0024213 k( 319) = ( 0.2565789 0.5000000 0.2565789), wk = 0.0024213 k( 320) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0024213 k( 321) = ( 0.2434210 0.5000000 0.2434210), wk = 0.0024213 k( 322) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0024213 k( 323) = ( 0.2302632 0.5000000 0.2302632), wk = 0.0024213 k( 324) = ( 0.2236842 0.5000000 0.2236842), wk = 0.0024213 k( 325) = ( 0.2171053 0.5000000 0.2171053), wk = 0.0024213 k( 326) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0024213 k( 327) = ( 0.2039474 0.5000000 0.2039474), wk = 0.0024213 k( 328) = ( 0.1973684 0.5000000 0.1973684), wk = 0.0024213 k( 329) = ( 0.1907895 0.5000000 0.1907895), wk = 0.0024213 k( 330) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0024213 k( 331) = ( 0.1776316 0.5000000 0.1776316), wk = 0.0024213 k( 332) = ( 0.1710526 0.5000000 0.1710526), wk = 0.0024213 k( 333) = ( 0.1644737 0.5000000 0.1644737), wk = 0.0024213 k( 334) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0024213 k( 335) = ( 0.1513158 0.5000000 0.1513158), wk = 0.0024213 k( 336) = ( 0.1447368 0.5000000 0.1447368), wk = 0.0024213 k( 337) = ( 0.1381579 0.5000000 0.1381579), wk = 0.0024213 k( 338) = ( 0.1315790 0.5000000 0.1315789), wk = 0.0024213 k( 339) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0024213 k( 340) = ( 0.1184210 0.5000000 0.1184210), wk = 0.0024213 k( 341) = ( 0.1118421 0.5000000 0.1118421), wk = 0.0024213 k( 342) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0024213 k( 343) = ( 0.0986842 0.5000000 0.0986842), wk = 0.0024213 k( 344) = ( 0.0921053 0.5000000 0.0921053), wk = 0.0024213 k( 345) = ( 0.0855263 0.5000000 0.0855263), wk = 0.0024213 k( 346) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0024213 k( 347) = ( 0.0723684 0.5000000 0.0723684), wk = 0.0024213 k( 348) = ( 0.0657895 0.5000000 0.0657895), wk = 0.0024213 k( 349) = ( 0.0592105 0.5000000 0.0592105), wk = 0.0024213 k( 350) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0024213 k( 351) = ( 0.0460526 0.5000000 0.0460526), wk = 0.0024213 k( 352) = ( 0.0394737 0.5000000 0.0394737), wk = 0.0024213 k( 353) = ( 0.0328947 0.5000000 0.0328947), wk = 0.0024213 k( 354) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0024213 k( 355) = ( 0.0197368 0.5000000 0.0197368), wk = 0.0024213 k( 356) = ( 0.0131579 0.5000000 0.0131579), wk = 0.0024213 k( 357) = ( 0.0065790 0.5000000 0.0065789), wk = 0.0024213 k( 358) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024213 k( 359) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024213 k( 360) = ( 0.5000000 0.5000000 0.0092593), wk = 0.0024213 k( 361) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0024213 k( 362) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0024213 k( 363) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0024213 k( 364) = ( 0.5000000 0.5000000 0.0462963), wk = 0.0024213 k( 365) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0024213 k( 366) = ( 0.5000000 0.5000000 0.0648148), wk = 0.0024213 k( 367) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0024213 k( 368) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0024213 k( 369) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0024213 k( 370) = ( 0.5000000 0.5000000 0.1018518), wk = 0.0024213 k( 371) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0024213 k( 372) = ( 0.5000000 0.5000000 0.1203704), wk = 0.0024213 k( 373) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0024213 k( 374) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0024213 k( 375) = ( 0.5000000 0.5000000 0.1481481), wk = 0.0024213 k( 376) = ( 0.5000000 0.5000000 0.1574074), wk = 0.0024213 k( 377) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0024213 k( 378) = ( 0.5000000 0.5000000 0.1759259), wk = 0.0024213 k( 379) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0024213 k( 380) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0024213 k( 381) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0024213 k( 382) = ( 0.5000000 0.5000000 0.2129630), wk = 0.0024213 k( 383) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0024213 k( 384) = ( 0.5000000 0.5000000 0.2314815), wk = 0.0024213 k( 385) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0024213 k( 386) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0024213 k( 387) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0024213 k( 388) = ( 0.5000000 0.5000000 0.2685185), wk = 0.0024213 k( 389) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0024213 k( 390) = ( 0.5000000 0.5000000 0.2870370), wk = 0.0024213 k( 391) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0024213 k( 392) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0024213 k( 393) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0024213 k( 394) = ( 0.5000000 0.5000000 0.3240741), wk = 0.0024213 k( 395) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0024213 k( 396) = ( 0.5000000 0.5000000 0.3425926), wk = 0.0024213 k( 397) = ( 0.5000000 0.5000000 0.3518518), wk = 0.0024213 k( 398) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0024213 k( 399) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0024213 k( 400) = ( 0.5000000 0.5000000 0.3796296), wk = 0.0024213 k( 401) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0024213 k( 402) = ( 0.5000000 0.5000000 0.3981481), wk = 0.0024213 k( 403) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0024213 k( 404) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0024213 k( 405) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0024213 k( 406) = ( 0.5000000 0.5000000 0.4351852), wk = 0.0024213 k( 407) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0024213 k( 408) = ( 0.5000000 0.5000000 0.4537037), wk = 0.0024213 k( 409) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0024213 k( 410) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0024213 k( 411) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0024213 k( 412) = ( 0.5000000 0.5000000 0.4907407), wk = 0.0024213 k( 413) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024213 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 2) = ( 0.0000000 0.0092593 0.0000000), wk = 0.0024213 k( 3) = ( 0.0000000 0.0185185 0.0000000), wk = 0.0024213 k( 4) = ( 0.0000000 0.0277778 0.0000000), wk = 0.0024213 k( 5) = ( 0.0000000 0.0370370 0.0000000), wk = 0.0024213 k( 6) = ( 0.0000000 0.0462963 0.0000000), wk = 0.0024213 k( 7) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0024213 k( 8) = ( 0.0000000 0.0648148 0.0000000), wk = 0.0024213 k( 9) = ( 0.0000000 0.0740741 0.0000000), wk = 0.0024213 k( 10) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0024213 k( 11) = ( 0.0000000 0.0925926 0.0000000), wk = 0.0024213 k( 12) = ( 0.0000000 0.1018518 0.0000000), wk = 0.0024213 k( 13) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0024213 k( 14) = ( 0.0000000 0.1203704 0.0000000), wk = 0.0024213 k( 15) = ( 0.0000000 0.1296296 0.0000000), wk = 0.0024213 k( 16) = ( 0.0000000 0.1388889 0.0000000), wk = 0.0024213 k( 17) = ( 0.0000000 0.1481482 0.0000000), wk = 0.0024213 k( 18) = ( 0.0000000 0.1574074 0.0000000), wk = 0.0024213 k( 19) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0024213 k( 20) = ( 0.0000000 0.1759259 0.0000000), wk = 0.0024213 k( 21) = ( 0.0000000 0.1851852 0.0000000), wk = 0.0024213 k( 22) = ( 0.0000000 0.1944444 0.0000000), wk = 0.0024213 k( 23) = ( 0.0000000 0.2037037 0.0000000), wk = 0.0024213 k( 24) = ( 0.0000000 0.2129630 0.0000000), wk = 0.0024213 k( 25) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0024213 k( 26) = ( 0.0000000 0.2314815 0.0000000), wk = 0.0024213 k( 27) = ( 0.0000000 0.2407407 0.0000000), wk = 0.0024213 k( 28) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0024213 k( 29) = ( 0.0000000 0.2592593 0.0000000), wk = 0.0024213 k( 30) = ( 0.0000000 0.2685185 0.0000000), wk = 0.0024213 k( 31) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0024213 k( 32) = ( 0.0000000 0.2870370 0.0000000), wk = 0.0024213 k( 33) = ( 0.0000000 0.2962963 0.0000000), wk = 0.0024213 k( 34) = ( 0.0000000 0.3055556 0.0000000), wk = 0.0024213 k( 35) = ( 0.0000000 0.3148148 0.0000000), wk = 0.0024213 k( 36) = ( 0.0000000 0.3240741 0.0000000), wk = 0.0024213 k( 37) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0024213 k( 38) = ( 0.0000000 0.3425926 0.0000000), wk = 0.0024213 k( 39) = ( 0.0000000 0.3518519 0.0000000), wk = 0.0024213 k( 40) = ( 0.0000000 0.3611111 0.0000000), wk = 0.0024213 k( 41) = ( 0.0000000 0.3703704 0.0000000), wk = 0.0024213 k( 42) = ( 0.0000000 0.3796296 0.0000000), wk = 0.0024213 k( 43) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0024213 k( 44) = ( 0.0000000 0.3981481 0.0000000), wk = 0.0024213 k( 45) = ( 0.0000000 0.4074074 0.0000000), wk = 0.0024213 k( 46) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0024213 k( 47) = ( 0.0000000 0.4259259 0.0000000), wk = 0.0024213 k( 48) = ( 0.0000000 0.4351852 0.0000000), wk = 0.0024213 k( 49) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0024213 k( 50) = ( 0.0000000 0.4537037 0.0000000), wk = 0.0024213 k( 51) = ( 0.0000000 0.4629630 0.0000000), wk = 0.0024213 k( 52) = ( 0.0000000 0.4722222 0.0000000), wk = 0.0024213 k( 53) = ( 0.0000000 0.4814815 0.0000000), wk = 0.0024213 k( 54) = ( 0.0000000 0.4907407 0.0000000), wk = 0.0024213 k( 55) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024213 k( 56) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024213 k( 57) = ( 0.0092593 0.5000000 0.0000000), wk = 0.0024213 k( 58) = ( 0.0185185 0.5000000 0.0000000), wk = 0.0024213 k( 59) = ( 0.0277778 0.5000000 0.0000000), wk = 0.0024213 k( 60) = ( 0.0370370 0.5000000 0.0000000), wk = 0.0024213 k( 61) = ( 0.0462963 0.5000000 0.0000000), wk = 0.0024213 k( 62) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0024213 k( 63) = ( 0.0648148 0.5000000 0.0000000), wk = 0.0024213 k( 64) = ( 0.0740741 0.5000000 0.0000000), wk = 0.0024213 k( 65) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0024213 k( 66) = ( 0.0925926 0.5000000 0.0000000), wk = 0.0024213 k( 67) = ( 0.1018518 0.5000000 0.0000000), wk = 0.0024213 k( 68) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0024213 k( 69) = ( 0.1203704 0.5000000 0.0000000), wk = 0.0024213 k( 70) = ( 0.1296296 0.5000000 0.0000000), wk = 0.0024213 k( 71) = ( 0.1388889 0.5000000 0.0000000), wk = 0.0024213 k( 72) = ( 0.1481482 0.5000000 0.0000000), wk = 0.0024213 k( 73) = ( 0.1574074 0.5000000 0.0000000), wk = 0.0024213 k( 74) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0024213 k( 75) = ( 0.1759259 0.5000000 0.0000000), wk = 0.0024213 k( 76) = ( 0.1851852 0.5000000 0.0000000), wk = 0.0024213 k( 77) = ( 0.1944444 0.5000000 0.0000000), wk = 0.0024213 k( 78) = ( 0.2037037 0.5000000 0.0000000), wk = 0.0024213 k( 79) = ( 0.2129630 0.5000000 0.0000000), wk = 0.0024213 k( 80) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0024213 k( 81) = ( 0.2314815 0.5000000 0.0000000), wk = 0.0024213 k( 82) = ( 0.2407407 0.5000000 0.0000000), wk = 0.0024213 k( 83) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0024213 k( 84) = ( 0.2592593 0.5000000 0.0000000), wk = 0.0024213 k( 85) = ( 0.2685185 0.5000000 0.0000000), wk = 0.0024213 k( 86) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0024213 k( 87) = ( 0.2870370 0.5000000 0.0000000), wk = 0.0024213 k( 88) = ( 0.2962963 0.5000000 0.0000000), wk = 0.0024213 k( 89) = ( 0.3055556 0.5000000 0.0000000), wk = 0.0024213 k( 90) = ( 0.3148148 0.5000000 -0.0000000), wk = 0.0024213 k( 91) = ( 0.3240741 0.5000000 -0.0000000), wk = 0.0024213 k( 92) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0024213 k( 93) = ( 0.3425926 0.5000000 -0.0000000), wk = 0.0024213 k( 94) = ( 0.3518519 0.5000000 0.0000000), wk = 0.0024213 k( 95) = ( 0.3611111 0.5000000 0.0000000), wk = 0.0024213 k( 96) = ( 0.3703704 0.5000000 0.0000000), wk = 0.0024213 k( 97) = ( 0.3796296 0.5000000 0.0000000), wk = 0.0024213 k( 98) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0024213 k( 99) = ( 0.3981481 0.5000000 0.0000000), wk = 0.0024213 k( 100) = ( 0.4074074 0.5000000 0.0000000), wk = 0.0024213 k( 101) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0024213 k( 102) = ( 0.4259259 0.5000000 0.0000000), wk = 0.0024213 k( 103) = ( 0.4351852 0.5000000 0.0000000), wk = 0.0024213 k( 104) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0024213 k( 105) = ( 0.4537037 0.5000000 0.0000000), wk = 0.0024213 k( 106) = ( 0.4629630 0.5000000 0.0000000), wk = 0.0024213 k( 107) = ( 0.4722222 0.5000000 0.0000000), wk = 0.0024213 k( 108) = ( 0.4814815 0.5000000 0.0000000), wk = 0.0024213 k( 109) = ( 0.4907407 0.5000000 0.0000000), wk = 0.0024213 k( 110) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024213 k( 111) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024213 k( 112) = ( 0.4934211 0.4934211 0.0000000), wk = 0.0024213 k( 113) = ( 0.4868421 0.4868421 0.0000000), wk = 0.0024213 k( 114) = ( 0.4802632 0.4802632 0.0000000), wk = 0.0024213 k( 115) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0024213 k( 116) = ( 0.4671053 0.4671053 0.0000000), wk = 0.0024213 k( 117) = ( 0.4605263 0.4605263 0.0000000), wk = 0.0024213 k( 118) = ( 0.4539474 0.4539474 0.0000000), wk = 0.0024213 k( 119) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0024213 k( 120) = ( 0.4407895 0.4407895 0.0000000), wk = 0.0024213 k( 121) = ( 0.4342105 0.4342105 0.0000000), wk = 0.0024213 k( 122) = ( 0.4276316 0.4276316 0.0000000), wk = 0.0024213 k( 123) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0024213 k( 124) = ( 0.4144737 0.4144737 0.0000000), wk = 0.0024213 k( 125) = ( 0.4078947 0.4078947 0.0000000), wk = 0.0024213 k( 126) = ( 0.4013158 0.4013158 0.0000000), wk = 0.0024213 k( 127) = ( 0.3947368 0.3947368 0.0000000), wk = 0.0024213 k( 128) = ( 0.3881579 0.3881579 0.0000000), wk = 0.0024213 k( 129) = ( 0.3815789 0.3815789 0.0000000), wk = 0.0024213 k( 130) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0024213 k( 131) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0024213 k( 132) = ( 0.3618421 0.3618421 0.0000000), wk = 0.0024213 k( 133) = ( 0.3552632 0.3552632 0.0000000), wk = 0.0024213 k( 134) = ( 0.3486842 0.3486842 0.0000000), wk = 0.0024213 k( 135) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0024213 k( 136) = ( 0.3355263 0.3355263 0.0000000), wk = 0.0024213 k( 137) = ( 0.3289474 0.3289474 0.0000000), wk = 0.0024213 k( 138) = ( 0.3223684 0.3223684 0.0000000), wk = 0.0024213 k( 139) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0024213 k( 140) = ( 0.3092105 0.3092105 0.0000000), wk = 0.0024213 k( 141) = ( 0.3026316 0.3026316 0.0000000), wk = 0.0024213 k( 142) = ( 0.2960526 0.2960526 0.0000000), wk = 0.0024213 k( 143) = ( 0.2894737 0.2894737 0.0000000), wk = 0.0024213 k( 144) = ( 0.2828947 0.2828947 0.0000000), wk = 0.0024213 k( 145) = ( 0.2763158 0.2763158 0.0000000), wk = 0.0024213 k( 146) = ( 0.2697368 0.2697368 0.0000000), wk = 0.0024213 k( 147) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0024213 k( 148) = ( 0.2565789 0.2565789 0.0000000), wk = 0.0024213 k( 149) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0024213 k( 150) = ( 0.2434210 0.2434210 0.0000000), wk = 0.0024213 k( 151) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0024213 k( 152) = ( 0.2302632 0.2302632 0.0000000), wk = 0.0024213 k( 153) = ( 0.2236842 0.2236842 0.0000000), wk = 0.0024213 k( 154) = ( 0.2171053 0.2171053 0.0000000), wk = 0.0024213 k( 155) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0024213 k( 156) = ( 0.2039474 0.2039474 0.0000000), wk = 0.0024213 k( 157) = ( 0.1973684 0.1973684 0.0000000), wk = 0.0024213 k( 158) = ( 0.1907895 0.1907895 0.0000000), wk = 0.0024213 k( 159) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0024213 k( 160) = ( 0.1776316 0.1776316 0.0000000), wk = 0.0024213 k( 161) = ( 0.1710526 0.1710526 0.0000000), wk = 0.0024213 k( 162) = ( 0.1644737 0.1644737 0.0000000), wk = 0.0024213 k( 163) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0024213 k( 164) = ( 0.1513158 0.1513158 0.0000000), wk = 0.0024213 k( 165) = ( 0.1447368 0.1447368 0.0000000), wk = 0.0024213 k( 166) = ( 0.1381579 0.1381579 0.0000000), wk = 0.0024213 k( 167) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0024213 k( 168) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0024213 k( 169) = ( 0.1184210 0.1184210 0.0000000), wk = 0.0024213 k( 170) = ( 0.1118421 0.1118421 0.0000000), wk = 0.0024213 k( 171) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0024213 k( 172) = ( 0.0986842 0.0986842 0.0000000), wk = 0.0024213 k( 173) = ( 0.0921053 0.0921053 0.0000000), wk = 0.0024213 k( 174) = ( 0.0855263 0.0855263 0.0000000), wk = 0.0024213 k( 175) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0024213 k( 176) = ( 0.0723684 0.0723684 0.0000000), wk = 0.0024213 k( 177) = ( 0.0657895 0.0657895 0.0000000), wk = 0.0024213 k( 178) = ( 0.0592105 0.0592105 0.0000000), wk = 0.0024213 k( 179) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0024213 k( 180) = ( 0.0460526 0.0460526 0.0000000), wk = 0.0024213 k( 181) = ( 0.0394737 0.0394737 0.0000000), wk = 0.0024213 k( 182) = ( 0.0328947 0.0328947 0.0000000), wk = 0.0024213 k( 183) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0024213 k( 184) = ( 0.0197368 0.0197368 0.0000000), wk = 0.0024213 k( 185) = ( 0.0131579 0.0131579 0.0000000), wk = 0.0024213 k( 186) = ( 0.0065790 0.0065790 0.0000000), wk = 0.0024213 k( 187) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 188) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024213 k( 189) = ( 0.0053763 0.0053763 0.0053763), wk = 0.0024213 k( 190) = ( 0.0107527 0.0107527 0.0107527), wk = 0.0024213 k( 191) = ( 0.0161290 0.0161290 0.0161290), wk = 0.0024213 k( 192) = ( 0.0215054 0.0215054 0.0215054), wk = 0.0024213 k( 193) = ( 0.0268817 0.0268817 0.0268817), wk = 0.0024213 k( 194) = ( 0.0322581 0.0322581 0.0322581), wk = 0.0024213 k( 195) = ( 0.0376344 0.0376344 0.0376344), wk = 0.0024213 k( 196) = ( 0.0430108 0.0430108 0.0430108), wk = 0.0024213 k( 197) = ( 0.0483871 0.0483871 0.0483871), wk = 0.0024213 k( 198) = ( 0.0537634 0.0537634 0.0537634), wk = 0.0024213 k( 199) = ( 0.0591398 0.0591398 0.0591398), wk = 0.0024213 k( 200) = ( 0.0645161 0.0645161 0.0645161), wk = 0.0024213 k( 201) = ( 0.0698925 0.0698925 0.0698925), wk = 0.0024213 k( 202) = ( 0.0752688 0.0752688 0.0752688), wk = 0.0024213 k( 203) = ( 0.0806452 0.0806452 0.0806452), wk = 0.0024213 k( 204) = ( 0.0860215 0.0860215 0.0860215), wk = 0.0024213 k( 205) = ( 0.0913979 0.0913979 0.0913979), wk = 0.0024213 k( 206) = ( 0.0967742 0.0967742 0.0967742), wk = 0.0024213 k( 207) = ( 0.1021505 0.1021505 0.1021505), wk = 0.0024213 k( 208) = ( 0.1075269 0.1075269 0.1075269), wk = 0.0024213 k( 209) = ( 0.1129032 0.1129032 0.1129032), wk = 0.0024213 k( 210) = ( 0.1182796 0.1182796 0.1182796), wk = 0.0024213 k( 211) = ( 0.1236559 0.1236559 0.1236559), wk = 0.0024213 k( 212) = ( 0.1290323 0.1290323 0.1290323), wk = 0.0024213 k( 213) = ( 0.1344086 0.1344086 0.1344086), wk = 0.0024213 k( 214) = ( 0.1397849 0.1397849 0.1397849), wk = 0.0024213 k( 215) = ( 0.1451613 0.1451613 0.1451613), wk = 0.0024213 k( 216) = ( 0.1505376 0.1505376 0.1505376), wk = 0.0024213 k( 217) = ( 0.1559140 0.1559140 0.1559140), wk = 0.0024213 k( 218) = ( 0.1612903 0.1612903 0.1612903), wk = 0.0024213 k( 219) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0024213 k( 220) = ( 0.1720430 0.1720430 0.1720430), wk = 0.0024213 k( 221) = ( 0.1774194 0.1774194 0.1774194), wk = 0.0024213 k( 222) = ( 0.1827957 0.1827957 0.1827957), wk = 0.0024213 k( 223) = ( 0.1881720 0.1881720 0.1881720), wk = 0.0024213 k( 224) = ( 0.1935484 0.1935484 0.1935484), wk = 0.0024213 k( 225) = ( 0.1989247 0.1989247 0.1989247), wk = 0.0024213 k( 226) = ( 0.2043011 0.2043011 0.2043011), wk = 0.0024213 k( 227) = ( 0.2096774 0.2096774 0.2096774), wk = 0.0024213 k( 228) = ( 0.2150538 0.2150538 0.2150538), wk = 0.0024213 k( 229) = ( 0.2204301 0.2204301 0.2204301), wk = 0.0024213 k( 230) = ( 0.2258064 0.2258064 0.2258064), wk = 0.0024213 k( 231) = ( 0.2311828 0.2311828 0.2311828), wk = 0.0024213 k( 232) = ( 0.2365591 0.2365591 0.2365591), wk = 0.0024213 k( 233) = ( 0.2419355 0.2419355 0.2419355), wk = 0.0024213 k( 234) = ( 0.2473118 0.2473118 0.2473118), wk = 0.0024213 k( 235) = ( 0.2526882 0.2526882 0.2526882), wk = 0.0024213 k( 236) = ( 0.2580645 0.2580645 0.2580645), wk = 0.0024213 k( 237) = ( 0.2634409 0.2634409 0.2634409), wk = 0.0024213 k( 238) = ( 0.2688172 0.2688172 0.2688172), wk = 0.0024213 k( 239) = ( 0.2741936 0.2741936 0.2741936), wk = 0.0024213 k( 240) = ( 0.2795699 0.2795699 0.2795699), wk = 0.0024213 k( 241) = ( 0.2849462 0.2849462 0.2849462), wk = 0.0024213 k( 242) = ( 0.2903226 0.2903226 0.2903226), wk = 0.0024213 k( 243) = ( 0.2956989 0.2956989 0.2956989), wk = 0.0024213 k( 244) = ( 0.3010753 0.3010753 0.3010753), wk = 0.0024213 k( 245) = ( 0.3064516 0.3064516 0.3064516), wk = 0.0024213 k( 246) = ( 0.3118280 0.3118280 0.3118280), wk = 0.0024213 k( 247) = ( 0.3172043 0.3172043 0.3172043), wk = 0.0024213 k( 248) = ( 0.3225807 0.3225807 0.3225807), wk = 0.0024213 k( 249) = ( 0.3279570 0.3279570 0.3279570), wk = 0.0024213 k( 250) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0024213 k( 251) = ( 0.3387097 0.3387097 0.3387097), wk = 0.0024213 k( 252) = ( 0.3440860 0.3440860 0.3440860), wk = 0.0024213 k( 253) = ( 0.3494624 0.3494624 0.3494624), wk = 0.0024213 k( 254) = ( 0.3548387 0.3548387 0.3548387), wk = 0.0024213 k( 255) = ( 0.3602150 0.3602150 0.3602150), wk = 0.0024213 k( 256) = ( 0.3655914 0.3655914 0.3655914), wk = 0.0024213 k( 257) = ( 0.3709677 0.3709677 0.3709677), wk = 0.0024213 k( 258) = ( 0.3763441 0.3763441 0.3763441), wk = 0.0024213 k( 259) = ( 0.3817204 0.3817204 0.3817204), wk = 0.0024213 k( 260) = ( 0.3870968 0.3870968 0.3870968), wk = 0.0024213 k( 261) = ( 0.3924731 0.3924731 0.3924731), wk = 0.0024213 k( 262) = ( 0.3978495 0.3978495 0.3978495), wk = 0.0024213 k( 263) = ( 0.4032258 0.4032258 0.4032258), wk = 0.0024213 k( 264) = ( 0.4086021 0.4086021 0.4086021), wk = 0.0024213 k( 265) = ( 0.4139785 0.4139785 0.4139785), wk = 0.0024213 k( 266) = ( 0.4193548 0.4193548 0.4193548), wk = 0.0024213 k( 267) = ( 0.4247312 0.4247312 0.4247312), wk = 0.0024213 k( 268) = ( 0.4301075 0.4301075 0.4301075), wk = 0.0024213 k( 269) = ( 0.4354839 0.4354839 0.4354839), wk = 0.0024213 k( 270) = ( 0.4408602 0.4408602 0.4408602), wk = 0.0024213 k( 271) = ( 0.4462366 0.4462366 0.4462366), wk = 0.0024213 k( 272) = ( 0.4516129 0.4516129 0.4516129), wk = 0.0024213 k( 273) = ( 0.4569893 0.4569893 0.4569893), wk = 0.0024213 k( 274) = ( 0.4623656 0.4623656 0.4623656), wk = 0.0024213 k( 275) = ( 0.4677419 0.4677419 0.4677419), wk = 0.0024213 k( 276) = ( 0.4731183 0.4731183 0.4731183), wk = 0.0024213 k( 277) = ( 0.4784946 0.4784946 0.4784946), wk = 0.0024213 k( 278) = ( 0.4838710 0.4838710 0.4838710), wk = 0.0024213 k( 279) = ( 0.4892473 0.4892473 0.4892473), wk = 0.0024213 k( 280) = ( 0.4946237 0.4946237 0.4946237), wk = 0.0024213 k( 281) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024213 k( 282) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024213 k( 283) = ( 0.4934211 0.5000000 0.4934211), wk = 0.0024213 k( 284) = ( 0.4868421 0.5000000 0.4868421), wk = 0.0024213 k( 285) = ( 0.4802632 0.5000000 0.4802632), wk = 0.0024213 k( 286) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0024213 k( 287) = ( 0.4671053 0.5000000 0.4671053), wk = 0.0024213 k( 288) = ( 0.4605263 0.5000000 0.4605263), wk = 0.0024213 k( 289) = ( 0.4539474 0.5000000 0.4539474), wk = 0.0024213 k( 290) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0024213 k( 291) = ( 0.4407895 0.5000000 0.4407895), wk = 0.0024213 k( 292) = ( 0.4342105 0.5000000 0.4342105), wk = 0.0024213 k( 293) = ( 0.4276316 0.5000000 0.4276316), wk = 0.0024213 k( 294) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0024213 k( 295) = ( 0.4144737 0.5000000 0.4144737), wk = 0.0024213 k( 296) = ( 0.4078947 0.5000000 0.4078947), wk = 0.0024213 k( 297) = ( 0.4013158 0.5000000 0.4013158), wk = 0.0024213 k( 298) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0024213 k( 299) = ( 0.3881579 0.5000000 0.3881579), wk = 0.0024213 k( 300) = ( 0.3815789 0.5000000 0.3815789), wk = 0.0024213 k( 301) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0024213 k( 302) = ( 0.3684211 0.5000000 0.3684211), wk = 0.0024213 k( 303) = ( 0.3618421 0.5000000 0.3618421), wk = 0.0024213 k( 304) = ( 0.3552632 0.5000000 0.3552632), wk = 0.0024213 k( 305) = ( 0.3486842 0.5000000 0.3486842), wk = 0.0024213 k( 306) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0024213 k( 307) = ( 0.3355263 0.5000000 0.3355263), wk = 0.0024213 k( 308) = ( 0.3289474 0.5000000 0.3289474), wk = 0.0024213 k( 309) = ( 0.3223684 0.5000000 0.3223684), wk = 0.0024213 k( 310) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0024213 k( 311) = ( 0.3092105 0.5000000 0.3092105), wk = 0.0024213 k( 312) = ( 0.3026316 0.5000000 0.3026316), wk = 0.0024213 k( 313) = ( 0.2960526 0.5000000 0.2960526), wk = 0.0024213 k( 314) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0024213 k( 315) = ( 0.2828947 0.5000000 0.2828947), wk = 0.0024213 k( 316) = ( 0.2763158 0.5000000 0.2763158), wk = 0.0024213 k( 317) = ( 0.2697368 0.5000000 0.2697368), wk = 0.0024213 k( 318) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0024213 k( 319) = ( 0.2565789 0.5000000 0.2565789), wk = 0.0024213 k( 320) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0024213 k( 321) = ( 0.2434210 0.5000000 0.2434210), wk = 0.0024213 k( 322) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0024213 k( 323) = ( 0.2302632 0.5000000 0.2302632), wk = 0.0024213 k( 324) = ( 0.2236842 0.5000000 0.2236842), wk = 0.0024213 k( 325) = ( 0.2171053 0.5000000 0.2171053), wk = 0.0024213 k( 326) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0024213 k( 327) = ( 0.2039474 0.5000000 0.2039474), wk = 0.0024213 k( 328) = ( 0.1973684 0.5000000 0.1973684), wk = 0.0024213 k( 329) = ( 0.1907895 0.5000000 0.1907895), wk = 0.0024213 k( 330) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0024213 k( 331) = ( 0.1776316 0.5000000 0.1776316), wk = 0.0024213 k( 332) = ( 0.1710526 0.5000000 0.1710526), wk = 0.0024213 k( 333) = ( 0.1644737 0.5000000 0.1644737), wk = 0.0024213 k( 334) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0024213 k( 335) = ( 0.1513158 0.5000000 0.1513158), wk = 0.0024213 k( 336) = ( 0.1447368 0.5000000 0.1447368), wk = 0.0024213 k( 337) = ( 0.1381579 0.5000000 0.1381579), wk = 0.0024213 k( 338) = ( 0.1315790 0.5000000 0.1315790), wk = 0.0024213 k( 339) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0024213 k( 340) = ( 0.1184210 0.5000000 0.1184210), wk = 0.0024213 k( 341) = ( 0.1118421 0.5000000 0.1118421), wk = 0.0024213 k( 342) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0024213 k( 343) = ( 0.0986842 0.5000000 0.0986842), wk = 0.0024213 k( 344) = ( 0.0921053 0.5000000 0.0921053), wk = 0.0024213 k( 345) = ( 0.0855263 0.5000000 0.0855263), wk = 0.0024213 k( 346) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0024213 k( 347) = ( 0.0723684 0.5000000 0.0723684), wk = 0.0024213 k( 348) = ( 0.0657895 0.5000000 0.0657895), wk = 0.0024213 k( 349) = ( 0.0592105 0.5000000 0.0592105), wk = 0.0024213 k( 350) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0024213 k( 351) = ( 0.0460526 0.5000000 0.0460526), wk = 0.0024213 k( 352) = ( 0.0394737 0.5000000 0.0394737), wk = 0.0024213 k( 353) = ( 0.0328947 0.5000000 0.0328947), wk = 0.0024213 k( 354) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0024213 k( 355) = ( 0.0197368 0.5000000 0.0197368), wk = 0.0024213 k( 356) = ( 0.0131579 0.5000000 0.0131579), wk = 0.0024213 k( 357) = ( 0.0065790 0.5000000 0.0065790), wk = 0.0024213 k( 358) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024213 k( 359) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024213 k( 360) = ( 0.5000000 0.5000000 0.0092593), wk = 0.0024213 k( 361) = ( 0.5000000 0.5000000 0.0185185), wk = 0.0024213 k( 362) = ( 0.5000000 0.5000000 0.0277778), wk = 0.0024213 k( 363) = ( 0.5000000 0.5000000 0.0370370), wk = 0.0024213 k( 364) = ( 0.5000000 0.5000000 0.0462963), wk = 0.0024213 k( 365) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0024213 k( 366) = ( 0.5000000 0.5000000 0.0648148), wk = 0.0024213 k( 367) = ( 0.5000000 0.5000000 0.0740741), wk = 0.0024213 k( 368) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0024213 k( 369) = ( 0.5000000 0.5000000 0.0925926), wk = 0.0024213 k( 370) = ( 0.5000000 0.5000000 0.1018518), wk = 0.0024213 k( 371) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0024213 k( 372) = ( 0.5000000 0.5000000 0.1203704), wk = 0.0024213 k( 373) = ( 0.5000000 0.5000000 0.1296296), wk = 0.0024213 k( 374) = ( 0.5000000 0.5000000 0.1388889), wk = 0.0024213 k( 375) = ( 0.5000000 0.5000000 0.1481482), wk = 0.0024213 k( 376) = ( 0.5000000 0.5000000 0.1574074), wk = 0.0024213 k( 377) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0024213 k( 378) = ( 0.5000000 0.5000000 0.1759259), wk = 0.0024213 k( 379) = ( 0.5000000 0.5000000 0.1851852), wk = 0.0024213 k( 380) = ( 0.5000000 0.5000000 0.1944444), wk = 0.0024213 k( 381) = ( 0.5000000 0.5000000 0.2037037), wk = 0.0024213 k( 382) = ( 0.5000000 0.5000000 0.2129630), wk = 0.0024213 k( 383) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0024213 k( 384) = ( 0.5000000 0.5000000 0.2314815), wk = 0.0024213 k( 385) = ( 0.5000000 0.5000000 0.2407407), wk = 0.0024213 k( 386) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0024213 k( 387) = ( 0.5000000 0.5000000 0.2592593), wk = 0.0024213 k( 388) = ( 0.5000000 0.5000000 0.2685185), wk = 0.0024213 k( 389) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0024213 k( 390) = ( 0.5000000 0.5000000 0.2870370), wk = 0.0024213 k( 391) = ( 0.5000000 0.5000000 0.2962963), wk = 0.0024213 k( 392) = ( 0.5000000 0.5000000 0.3055556), wk = 0.0024213 k( 393) = ( 0.5000000 0.5000000 0.3148148), wk = 0.0024213 k( 394) = ( 0.5000000 0.5000000 0.3240741), wk = 0.0024213 k( 395) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0024213 k( 396) = ( 0.5000000 0.5000000 0.3425926), wk = 0.0024213 k( 397) = ( 0.5000000 0.5000000 0.3518519), wk = 0.0024213 k( 398) = ( 0.5000000 0.5000000 0.3611111), wk = 0.0024213 k( 399) = ( 0.5000000 0.5000000 0.3703704), wk = 0.0024213 k( 400) = ( 0.5000000 0.5000000 0.3796296), wk = 0.0024213 k( 401) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0024213 k( 402) = ( 0.5000000 0.5000000 0.3981481), wk = 0.0024213 k( 403) = ( 0.5000000 0.5000000 0.4074074), wk = 0.0024213 k( 404) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0024213 k( 405) = ( 0.5000000 0.5000000 0.4259259), wk = 0.0024213 k( 406) = ( 0.5000000 0.5000000 0.4351852), wk = 0.0024213 k( 407) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0024213 k( 408) = ( 0.5000000 0.5000000 0.4537037), wk = 0.0024213 k( 409) = ( 0.5000000 0.5000000 0.4629630), wk = 0.0024213 k( 410) = ( 0.5000000 0.5000000 0.4722222), wk = 0.0024213 k( 411) = ( 0.5000000 0.5000000 0.4814815), wk = 0.0024213 k( 412) = ( 0.5000000 0.5000000 0.4907407), wk = 0.0024213 k( 413) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024213 Dense grid: 74509 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 16879 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 134, 24) NL pseudopotentials 0.05 Mb ( 67, 48) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.02 Mb ( 2069) G-vector shells 0.00 Mb ( 440) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 134, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) The potential is recalculated from file : ./TiBe.save/charge-density.dat Starting wfc are 10 randomized atomic wfcs + 14 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 0.9 secs Computing kpt #: 2 total cpu time spent up to now is 1.0 secs Computing kpt #: 3 total cpu time spent up to now is 1.1 secs Computing kpt #: 4 total cpu time spent up to now is 1.2 secs Computing kpt #: 5 total cpu time spent up to now is 1.3 secs Computing kpt #: 6 total cpu time spent up to now is 1.4 secs Computing kpt #: 7 total cpu time spent up to now is 1.5 secs Computing kpt #: 8 total cpu time spent up to now is 1.6 secs Computing kpt #: 9 total cpu time spent up to now is 1.7 secs Computing kpt #: 10 total cpu time spent up to now is 1.8 secs Computing kpt #: 11 total cpu time spent up to now is 1.9 secs Computing kpt #: 12 total cpu time spent up to now is 2.0 secs Computing kpt #: 13 total cpu time spent up to now is 2.1 secs Computing kpt #: 14 total cpu time spent up to now is 2.2 secs Computing kpt #: 15 total cpu time spent up to now is 2.3 secs Computing kpt #: 16 total cpu time spent up to now is 2.4 secs Computing kpt #: 17 total cpu time spent up to now is 2.5 secs Computing kpt #: 18 total cpu time spent up to now is 2.6 secs Computing kpt #: 19 total cpu time spent up to now is 2.7 secs Computing kpt #: 20 total cpu time spent up to now is 2.8 secs Computing kpt #: 21 total cpu time spent up to now is 2.9 secs Computing kpt #: 22 total cpu time spent up to now is 3.0 secs Computing kpt #: 23 total cpu time spent up to now is 3.1 secs Computing kpt #: 24 total cpu time spent up to now is 3.2 secs Computing kpt #: 25 total cpu time spent up to now is 3.3 secs Computing kpt #: 26 total cpu time spent up to now is 3.4 secs Computing kpt #: 27 total cpu time spent up to now is 3.4 secs Computing kpt #: 28 total cpu time spent up to now is 3.5 secs Computing kpt #: 29 total cpu time spent up to now is 3.6 secs Computing kpt #: 30 total cpu time spent up to now is 3.7 secs Computing kpt #: 31 total cpu time spent up to now is 3.8 secs Computing kpt #: 32 total cpu time spent up to now is 3.9 secs Computing kpt #: 33 total cpu time spent up to now is 4.0 secs Computing kpt #: 34 total cpu time spent up to now is 4.1 secs Computing kpt #: 35 total cpu time spent up to now is 4.2 secs Computing kpt #: 36 total cpu time spent up to now is 4.3 secs Computing kpt #: 37 total cpu time spent up to now is 4.4 secs Computing kpt #: 38 total cpu time spent up to now is 4.5 secs Computing kpt #: 39 total cpu time spent up to now is 4.6 secs Computing kpt #: 40 total cpu time spent up to now is 4.7 secs Computing kpt #: 41 total cpu time spent up to now is 4.8 secs Computing kpt #: 42 total cpu time spent up to now is 4.9 secs Computing kpt #: 43 total cpu time spent up to now is 5.0 secs Computing kpt #: 44 total cpu time spent up to now is 5.1 secs Computing kpt #: 45 total cpu time spent up to now is 5.2 secs Computing kpt #: 46 total cpu time spent up to now is 5.3 secs Computing kpt #: 47 total cpu time spent up to now is 5.4 secs Computing kpt #: 48 total cpu time spent up to now is 5.5 secs Computing kpt #: 49 total cpu time spent up to now is 5.6 secs Computing kpt #: 50 total cpu time spent up to now is 5.7 secs Computing kpt #: 51 total cpu time spent up to now is 5.8 secs Computing kpt #: 52 total cpu time spent up to now is 5.9 secs Computing kpt #: 53 total cpu time spent up to now is 6.0 secs Computing kpt #: 54 total cpu time spent up to now is 6.1 secs Computing kpt #: 55 total cpu time spent up to now is 6.2 secs Computing kpt #: 56 total cpu time spent up to now is 6.3 secs Computing kpt #: 57 total cpu time spent up to now is 6.4 secs Computing kpt #: 58 total cpu time spent up to now is 6.5 secs Computing kpt #: 59 total cpu time spent up to now is 6.6 secs Computing kpt #: 60 total cpu time spent up to now is 6.7 secs Computing kpt #: 61 total cpu time spent up to now is 6.8 secs Computing kpt #: 62 total cpu time spent up to now is 6.9 secs Computing kpt #: 63 total cpu time spent up to now is 7.0 secs Computing kpt #: 64 total cpu time spent up to now is 7.1 secs Computing kpt #: 65 total cpu time spent up to now is 7.2 secs Computing kpt #: 66 total cpu time spent up to now is 7.3 secs Computing kpt #: 67 total cpu time spent up to now is 7.4 secs Computing kpt #: 68 total cpu time spent up to now is 7.5 secs Computing kpt #: 69 total cpu time spent up to now is 7.6 secs Computing kpt #: 70 total cpu time spent up to now is 7.7 secs Computing kpt #: 71 total cpu time spent up to now is 7.8 secs Computing kpt #: 72 total cpu time spent up to now is 7.9 secs Computing kpt #: 73 total cpu time spent up to now is 8.0 secs Computing kpt #: 74 total cpu time spent up to now is 8.1 secs Computing kpt #: 75 total cpu time spent up to now is 8.2 secs Computing kpt #: 76 total cpu time spent up to now is 8.3 secs Computing kpt #: 77 total cpu time spent up to now is 8.4 secs Computing kpt #: 78 total cpu time spent up to now is 8.5 secs Computing kpt #: 79 total cpu time spent up to now is 8.6 secs Computing kpt #: 80 total cpu time spent up to now is 8.7 secs Computing kpt #: 81 total cpu time spent up to now is 8.8 secs Computing kpt #: 82 total cpu time spent up to now is 8.9 secs Computing kpt #: 83 total cpu time spent up to now is 9.0 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.2 secs Computing kpt #: 86 total cpu time spent up to now is 9.3 secs Computing kpt #: 87 total cpu time spent up to now is 9.4 secs Computing kpt #: 88 total cpu time spent up to now is 9.5 secs Computing kpt #: 89 total cpu time spent up to now is 9.6 secs Computing kpt #: 90 total cpu time spent up to now is 9.7 secs Computing kpt #: 91 total cpu time spent up to now is 9.8 secs Computing kpt #: 92 total cpu time spent up to now is 9.9 secs Computing kpt #: 93 total cpu time spent up to now is 10.0 secs Computing kpt #: 94 total cpu time spent up to now is 10.1 secs Computing kpt #: 95 total cpu time spent up to now is 10.2 secs Computing kpt #: 96 total cpu time spent up to now is 10.3 secs Computing kpt #: 97 total cpu time spent up to now is 10.4 secs Computing kpt #: 98 total cpu time spent up to now is 10.5 secs Computing kpt #: 99 total cpu time spent up to now is 10.7 secs Computing kpt #: 100 total cpu time spent up to now is 10.8 secs Computing kpt #: 101 total cpu time spent up to now is 10.9 secs Computing kpt #: 102 total cpu time spent up to now is 11.0 secs Computing kpt #: 103 total cpu time spent up to now is 11.1 secs Computing kpt #: 104 total cpu time spent up to now is 11.2 secs Computing kpt #: 105 total cpu time spent up to now is 11.3 secs Computing kpt #: 106 total cpu time spent up to now is 11.4 secs Computing kpt #: 107 total cpu time spent up to now is 11.5 secs Computing kpt #: 108 total cpu time spent up to now is 11.6 secs Computing kpt #: 109 total cpu time spent up to now is 11.7 secs Computing kpt #: 110 total cpu time spent up to now is 11.8 secs Computing kpt #: 111 total cpu time spent up to now is 11.9 secs Computing kpt #: 112 total cpu time spent up to now is 12.0 secs Computing kpt #: 113 total cpu time spent up to now is 12.1 secs Computing kpt #: 114 total cpu time spent up to now is 12.2 secs Computing kpt #: 115 total cpu time spent up to now is 12.3 secs Computing kpt #: 116 total cpu time spent up to now is 12.4 secs Computing kpt #: 117 total cpu time spent up to now is 12.5 secs Computing kpt #: 118 total cpu time spent up to now is 12.6 secs Computing kpt #: 119 total cpu time spent up to now is 12.7 secs Computing kpt #: 120 total cpu time spent up to now is 12.8 secs Computing kpt #: 121 total cpu time spent up to now is 12.9 secs Computing kpt #: 122 total cpu time spent up to now is 13.0 secs Computing kpt #: 123 total cpu time spent up to now is 13.1 secs Computing kpt #: 124 total cpu time spent up to now is 13.2 secs Computing kpt #: 125 total cpu time spent up to now is 13.3 secs Computing kpt #: 126 total cpu time spent up to now is 13.5 secs Computing kpt #: 127 total cpu time spent up to now is 13.6 secs Computing kpt #: 128 total cpu time spent up to now is 13.7 secs Computing kpt #: 129 total cpu time spent up to now is 13.8 secs Computing kpt #: 130 total cpu time spent up to now is 13.9 secs Computing kpt #: 131 total cpu time spent up to now is 14.0 secs Computing kpt #: 132 total cpu time spent up to now is 14.1 secs Computing kpt #: 133 total cpu time spent up to now is 14.2 secs Computing kpt #: 134 total cpu time spent up to now is 14.3 secs Computing kpt #: 135 total cpu time spent up to now is 14.5 secs Computing kpt #: 136 total cpu time spent up to now is 14.6 secs Computing kpt #: 137 total cpu time spent up to now is 14.7 secs Computing kpt #: 138 total cpu time spent up to now is 14.8 secs Computing kpt #: 139 total cpu time spent up to now is 14.9 secs Computing kpt #: 140 total cpu time spent up to now is 15.0 secs Computing kpt #: 141 total cpu time spent up to now is 15.1 secs Computing kpt #: 142 total cpu time spent up to now is 15.2 secs Computing kpt #: 143 total cpu time spent up to now is 15.4 secs Computing kpt #: 144 total cpu time spent up to now is 15.5 secs Computing kpt #: 145 total cpu time spent up to now is 15.6 secs Computing kpt #: 146 total cpu time spent up to now is 15.7 secs Computing kpt #: 147 total cpu time spent up to now is 15.8 secs Computing kpt #: 148 total cpu time spent up to now is 15.9 secs Computing kpt #: 149 total cpu time spent up to now is 16.0 secs Computing kpt #: 150 total cpu time spent up to now is 16.2 secs Computing kpt #: 151 total cpu time spent up to now is 16.3 secs Computing kpt #: 152 total cpu time spent up to now is 16.4 secs Computing kpt #: 153 total cpu time spent up to now is 16.5 secs Computing kpt #: 154 total cpu time spent up to now is 16.6 secs Computing kpt #: 155 total cpu time spent up to now is 16.7 secs Computing kpt #: 156 total cpu time spent up to now is 16.8 secs Computing kpt #: 157 total cpu time spent up to now is 16.9 secs Computing kpt #: 158 total cpu time spent up to now is 17.0 secs Computing kpt #: 159 total cpu time spent up to now is 17.2 secs Computing kpt #: 160 total cpu time spent up to now is 17.3 secs Computing kpt #: 161 total cpu time spent up to now is 17.4 secs Computing kpt #: 162 total cpu time spent up to now is 17.5 secs Computing kpt #: 163 total cpu time spent up to now is 17.6 secs Computing kpt #: 164 total cpu time spent up to now is 17.7 secs Computing kpt #: 165 total cpu time spent up to now is 17.8 secs Computing kpt #: 166 total cpu time spent up to now is 18.0 secs Computing kpt #: 167 total cpu time spent up to now is 18.1 secs Computing kpt #: 168 total cpu time spent up to now is 18.2 secs Computing kpt #: 169 total cpu time spent up to now is 18.3 secs Computing kpt #: 170 total cpu time spent up to now is 18.4 secs Computing kpt #: 171 total cpu time spent up to now is 18.5 secs Computing kpt #: 172 total cpu time spent up to now is 18.6 secs Computing kpt #: 173 total cpu time spent up to now is 18.7 secs Computing kpt #: 174 total cpu time spent up to now is 18.8 secs Computing kpt #: 175 total cpu time spent up to now is 18.9 secs Computing kpt #: 176 total cpu time spent up to now is 19.0 secs Computing kpt #: 177 total cpu time spent up to now is 19.1 secs Computing kpt #: 178 total cpu time spent up to now is 19.2 secs Computing kpt #: 179 total cpu time spent up to now is 19.3 secs Computing kpt #: 180 total cpu time spent up to now is 19.4 secs Computing kpt #: 181 total cpu time spent up to now is 19.5 secs Computing kpt #: 182 total cpu time spent up to now is 19.6 secs Computing kpt #: 183 total cpu time spent up to now is 19.7 secs Computing kpt #: 184 total cpu time spent up to now is 19.9 secs Computing kpt #: 185 total cpu time spent up to now is 20.0 secs Computing kpt #: 186 total cpu time spent up to now is 20.0 secs Computing kpt #: 187 total cpu time spent up to now is 20.2 secs Computing kpt #: 188 total cpu time spent up to now is 20.3 secs Computing kpt #: 189 total cpu time spent up to now is 20.4 secs Computing kpt #: 190 total cpu time spent up to now is 20.5 secs Computing kpt #: 191 total cpu time spent up to now is 20.6 secs Computing kpt #: 192 total cpu time spent up to now is 20.7 secs Computing kpt #: 193 total cpu time spent up to now is 20.8 secs Computing kpt #: 194 total cpu time spent up to now is 20.9 secs Computing kpt #: 195 total cpu time spent up to now is 21.0 secs Computing kpt #: 196 total cpu time spent up to now is 21.1 secs Computing kpt #: 197 total cpu time spent up to now is 21.2 secs Computing kpt #: 198 total cpu time spent up to now is 21.3 secs Computing kpt #: 199 total cpu time spent up to now is 21.5 secs Computing kpt #: 200 total cpu time spent up to now is 21.6 secs Computing kpt #: 201 total cpu time spent up to now is 21.7 secs Computing kpt #: 202 total cpu time spent up to now is 21.8 secs Computing kpt #: 203 total cpu time spent up to now is 21.9 secs Computing kpt #: 204 total cpu time spent up to now is 22.0 secs Computing kpt #: 205 total cpu time spent up to now is 22.1 secs Computing kpt #: 206 total cpu time spent up to now is 22.2 secs Computing kpt #: 207 total cpu time spent up to now is 22.4 secs Computing kpt #: 208 total cpu time spent up to now is 22.5 secs Computing kpt #: 209 total cpu time spent up to now is 22.6 secs Computing kpt #: 210 total cpu time spent up to now is 22.7 secs Computing kpt #: 211 total cpu time spent up to now is 22.8 secs Computing kpt #: 212 total cpu time spent up to now is 23.0 secs Computing kpt #: 213 total cpu time spent up to now is 23.1 secs Computing kpt #: 214 total cpu time spent up to now is 23.2 secs Computing kpt #: 215 total cpu time spent up to now is 23.3 secs Computing kpt #: 216 total cpu time spent up to now is 23.4 secs Computing kpt #: 217 total cpu time spent up to now is 23.6 secs Computing kpt #: 218 total cpu time spent up to now is 23.7 secs Computing kpt #: 219 total cpu time spent up to now is 23.8 secs Computing kpt #: 220 total cpu time spent up to now is 23.9 secs Computing kpt #: 221 total cpu time spent up to now is 24.0 secs Computing kpt #: 222 total cpu time spent up to now is 24.2 secs Computing kpt #: 223 total cpu time spent up to now is 24.3 secs Computing kpt #: 224 total cpu time spent up to now is 24.4 secs Computing kpt #: 225 total cpu time spent up to now is 24.5 secs Computing kpt #: 226 total cpu time spent up to now is 24.7 secs Computing kpt #: 227 total cpu time spent up to now is 24.8 secs Computing kpt #: 228 total cpu time spent up to now is 24.9 secs Computing kpt #: 229 total cpu time spent up to now is 25.1 secs Computing kpt #: 230 total cpu time spent up to now is 25.2 secs Computing kpt #: 231 total cpu time spent up to now is 25.4 secs Computing kpt #: 232 total cpu time spent up to now is 25.5 secs Computing kpt #: 233 total cpu time spent up to now is 25.7 secs Computing kpt #: 234 total cpu time spent up to now is 25.8 secs Computing kpt #: 235 total cpu time spent up to now is 25.9 secs Computing kpt #: 236 total cpu time spent up to now is 26.1 secs Computing kpt #: 237 total cpu time spent up to now is 26.2 secs Computing kpt #: 238 total cpu time spent up to now is 26.3 secs Computing kpt #: 239 total cpu time spent up to now is 26.4 secs Computing kpt #: 240 total cpu time spent up to now is 26.5 secs Computing kpt #: 241 total cpu time spent up to now is 26.7 secs Computing kpt #: 242 total cpu time spent up to now is 26.8 secs Computing kpt #: 243 total cpu time spent up to now is 26.9 secs Computing kpt #: 244 total cpu time spent up to now is 27.0 secs Computing kpt #: 245 total cpu time spent up to now is 27.2 secs Computing kpt #: 246 total cpu time spent up to now is 27.3 secs Computing kpt #: 247 total cpu time spent up to now is 27.4 secs Computing kpt #: 248 total cpu time spent up to now is 27.5 secs Computing kpt #: 249 total cpu time spent up to now is 27.7 secs Computing kpt #: 250 total cpu time spent up to now is 27.8 secs Computing kpt #: 251 total cpu time spent up to now is 27.9 secs Computing kpt #: 252 total cpu time spent up to now is 28.0 secs Computing kpt #: 253 total cpu time spent up to now is 28.1 secs Computing kpt #: 254 total cpu time spent up to now is 28.3 secs Computing kpt #: 255 total cpu time spent up to now is 28.4 secs Computing kpt #: 256 total cpu time spent up to now is 28.5 secs Computing kpt #: 257 total cpu time spent up to now is 28.6 secs Computing kpt #: 258 total cpu time spent up to now is 28.7 secs Computing kpt #: 259 total cpu time spent up to now is 28.8 secs Computing kpt #: 260 total cpu time spent up to now is 28.9 secs Computing kpt #: 261 total cpu time spent up to now is 29.0 secs Computing kpt #: 262 total cpu time spent up to now is 29.1 secs Computing kpt #: 263 total cpu time spent up to now is 29.2 secs Computing kpt #: 264 total cpu time spent up to now is 29.3 secs Computing kpt #: 265 total cpu time spent up to now is 29.4 secs Computing kpt #: 266 total cpu time spent up to now is 29.6 secs Computing kpt #: 267 total cpu time spent up to now is 29.7 secs Computing kpt #: 268 total cpu time spent up to now is 29.8 secs Computing kpt #: 269 total cpu time spent up to now is 29.9 secs Computing kpt #: 270 total cpu time spent up to now is 30.0 secs Computing kpt #: 271 total cpu time spent up to now is 30.1 secs Computing kpt #: 272 total cpu time spent up to now is 30.2 secs Computing kpt #: 273 total cpu time spent up to now is 30.3 secs Computing kpt #: 274 total cpu time spent up to now is 30.4 secs Computing kpt #: 275 total cpu time spent up to now is 30.6 secs Computing kpt #: 276 total cpu time spent up to now is 30.7 secs Computing kpt #: 277 total cpu time spent up to now is 30.8 secs Computing kpt #: 278 total cpu time spent up to now is 30.9 secs Computing kpt #: 279 total cpu time spent up to now is 31.1 secs Computing kpt #: 280 total cpu time spent up to now is 31.2 secs Computing kpt #: 281 total cpu time spent up to now is 31.3 secs Computing kpt #: 282 total cpu time spent up to now is 31.5 secs Computing kpt #: 283 total cpu time spent up to now is 31.6 secs Computing kpt #: 284 total cpu time spent up to now is 31.8 secs Computing kpt #: 285 total cpu time spent up to now is 31.9 secs Computing kpt #: 286 total cpu time spent up to now is 32.1 secs Computing kpt #: 287 total cpu time spent up to now is 32.2 secs Computing kpt #: 288 total cpu time spent up to now is 32.3 secs Computing kpt #: 289 total cpu time spent up to now is 32.4 secs Computing kpt #: 290 total cpu time spent up to now is 32.5 secs Computing kpt #: 291 total cpu time spent up to now is 32.7 secs Computing kpt #: 292 total cpu time spent up to now is 32.8 secs Computing kpt #: 293 total cpu time spent up to now is 32.9 secs Computing kpt #: 294 total cpu time spent up to now is 33.0 secs Computing kpt #: 295 total cpu time spent up to now is 33.1 secs Computing kpt #: 296 total cpu time spent up to now is 33.3 secs Computing kpt #: 297 total cpu time spent up to now is 33.4 secs Computing kpt #: 298 total cpu time spent up to now is 33.5 secs Computing kpt #: 299 total cpu time spent up to now is 33.6 secs Computing kpt #: 300 total cpu time spent up to now is 33.7 secs Computing kpt #: 301 total cpu time spent up to now is 33.9 secs Computing kpt #: 302 total cpu time spent up to now is 34.0 secs Computing kpt #: 303 total cpu time spent up to now is 34.1 secs Computing kpt #: 304 total cpu time spent up to now is 34.2 secs Computing kpt #: 305 total cpu time spent up to now is 34.3 secs Computing kpt #: 306 total cpu time spent up to now is 34.4 secs Computing kpt #: 307 total cpu time spent up to now is 34.5 secs Computing kpt #: 308 total cpu time spent up to now is 34.7 secs Computing kpt #: 309 total cpu time spent up to now is 34.8 secs Computing kpt #: 310 total cpu time spent up to now is 34.9 secs Computing kpt #: 311 total cpu time spent up to now is 35.0 secs Computing kpt #: 312 total cpu time spent up to now is 35.1 secs Computing kpt #: 313 total cpu time spent up to now is 35.2 secs Computing kpt #: 314 total cpu time spent up to now is 35.4 secs Computing kpt #: 315 total cpu time spent up to now is 35.5 secs Computing kpt #: 316 total cpu time spent up to now is 35.6 secs Computing kpt #: 317 total cpu time spent up to now is 35.7 secs Computing kpt #: 318 total cpu time spent up to now is 35.8 secs Computing kpt #: 319 total cpu time spent up to now is 35.9 secs Computing kpt #: 320 total cpu time spent up to now is 36.0 secs Computing kpt #: 321 total cpu time spent up to now is 36.1 secs Computing kpt #: 322 total cpu time spent up to now is 36.2 secs Computing kpt #: 323 total cpu time spent up to now is 36.3 secs Computing kpt #: 324 total cpu time spent up to now is 36.4 secs Computing kpt #: 325 total cpu time spent up to now is 36.5 secs Computing kpt #: 326 total cpu time spent up to now is 36.6 secs Computing kpt #: 327 total cpu time spent up to now is 36.7 secs Computing kpt #: 328 total cpu time spent up to now is 36.8 secs Computing kpt #: 329 total cpu time spent up to now is 36.9 secs Computing kpt #: 330 total cpu time spent up to now is 37.0 secs Computing kpt #: 331 total cpu time spent up to now is 37.1 secs Computing kpt #: 332 total cpu time spent up to now is 37.2 secs Computing kpt #: 333 total cpu time spent up to now is 37.3 secs Computing kpt #: 334 total cpu time spent up to now is 37.4 secs Computing kpt #: 335 total cpu time spent up to now is 37.5 secs Computing kpt #: 336 total cpu time spent up to now is 37.6 secs Computing kpt #: 337 total cpu time spent up to now is 37.8 secs Computing kpt #: 338 total cpu time spent up to now is 37.9 secs Computing kpt #: 339 total cpu time spent up to now is 38.0 secs Computing kpt #: 340 total cpu time spent up to now is 38.1 secs Computing kpt #: 341 total cpu time spent up to now is 38.2 secs Computing kpt #: 342 total cpu time spent up to now is 38.3 secs Computing kpt #: 343 total cpu time spent up to now is 38.4 secs Computing kpt #: 344 total cpu time spent up to now is 38.5 secs Computing kpt #: 345 total cpu time spent up to now is 38.6 secs Computing kpt #: 346 total cpu time spent up to now is 38.7 secs Computing kpt #: 347 total cpu time spent up to now is 38.8 secs Computing kpt #: 348 total cpu time spent up to now is 38.9 secs Computing kpt #: 349 total cpu time spent up to now is 39.0 secs Computing kpt #: 350 total cpu time spent up to now is 39.1 secs Computing kpt #: 351 total cpu time spent up to now is 39.2 secs Computing kpt #: 352 total cpu time spent up to now is 39.3 secs Computing kpt #: 353 total cpu time spent up to now is 39.4 secs Computing kpt #: 354 total cpu time spent up to now is 39.5 secs Computing kpt #: 355 total cpu time spent up to now is 39.6 secs Computing kpt #: 356 total cpu time spent up to now is 39.6 secs Computing kpt #: 357 total cpu time spent up to now is 39.7 secs Computing kpt #: 358 total cpu time spent up to now is 39.8 secs Computing kpt #: 359 total cpu time spent up to now is 40.0 secs Computing kpt #: 360 total cpu time spent up to now is 40.1 secs Computing kpt #: 361 total cpu time spent up to now is 40.2 secs Computing kpt #: 362 total cpu time spent up to now is 40.3 secs Computing kpt #: 363 total cpu time spent up to now is 40.4 secs Computing kpt #: 364 total cpu time spent up to now is 40.5 secs Computing kpt #: 365 total cpu time spent up to now is 40.6 secs Computing kpt #: 366 total cpu time spent up to now is 40.7 secs Computing kpt #: 367 total cpu time spent up to now is 40.8 secs Computing kpt #: 368 total cpu time spent up to now is 41.0 secs Computing kpt #: 369 total cpu time spent up to now is 41.1 secs Computing kpt #: 370 total cpu time spent up to now is 41.2 secs Computing kpt #: 371 total cpu time spent up to now is 41.3 secs Computing kpt #: 372 total cpu time spent up to now is 41.4 secs Computing kpt #: 373 total cpu time spent up to now is 41.5 secs Computing kpt #: 374 total cpu time spent up to now is 41.7 secs Computing kpt #: 375 total cpu time spent up to now is 41.8 secs Computing kpt #: 376 total cpu time spent up to now is 41.9 secs Computing kpt #: 377 total cpu time spent up to now is 42.0 secs Computing kpt #: 378 total cpu time spent up to now is 42.1 secs Computing kpt #: 379 total cpu time spent up to now is 42.2 secs Computing kpt #: 380 total cpu time spent up to now is 42.4 secs Computing kpt #: 381 total cpu time spent up to now is 42.5 secs Computing kpt #: 382 total cpu time spent up to now is 42.6 secs Computing kpt #: 383 total cpu time spent up to now is 42.7 secs Computing kpt #: 384 total cpu time spent up to now is 42.9 secs Computing kpt #: 385 total cpu time spent up to now is 43.0 secs Computing kpt #: 386 total cpu time spent up to now is 43.1 secs Computing kpt #: 387 total cpu time spent up to now is 43.2 secs Computing kpt #: 388 total cpu time spent up to now is 43.3 secs Computing kpt #: 389 total cpu time spent up to now is 43.5 secs Computing kpt #: 390 total cpu time spent up to now is 43.6 secs Computing kpt #: 391 total cpu time spent up to now is 43.7 secs Computing kpt #: 392 total cpu time spent up to now is 43.8 secs Computing kpt #: 393 total cpu time spent up to now is 44.0 secs Computing kpt #: 394 total cpu time spent up to now is 44.1 secs Computing kpt #: 395 total cpu time spent up to now is 44.2 secs Computing kpt #: 396 total cpu time spent up to now is 44.3 secs Computing kpt #: 397 total cpu time spent up to now is 44.5 secs Computing kpt #: 398 total cpu time spent up to now is 44.6 secs Computing kpt #: 399 total cpu time spent up to now is 44.7 secs Computing kpt #: 400 total cpu time spent up to now is 44.9 secs Computing kpt #: 401 total cpu time spent up to now is 45.0 secs Computing kpt #: 402 total cpu time spent up to now is 45.1 secs Computing kpt #: 403 total cpu time spent up to now is 45.2 secs Computing kpt #: 404 total cpu time spent up to now is 45.4 secs Computing kpt #: 405 total cpu time spent up to now is 45.5 secs Computing kpt #: 406 total cpu time spent up to now is 45.6 secs Computing kpt #: 407 total cpu time spent up to now is 45.7 secs Computing kpt #: 408 total cpu time spent up to now is 45.9 secs Computing kpt #: 409 total cpu time spent up to now is 46.0 secs Computing kpt #: 410 total cpu time spent up to now is 46.2 secs Computing kpt #: 411 total cpu time spent up to now is 46.3 secs Computing kpt #: 412 total cpu time spent up to now is 46.5 secs Computing kpt #: 413 total cpu time spent up to now is 46.6 secs ethr = 6.25E-08, avg # of iterations = 16.8 total cpu time spent up to now is 46.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1625 -45.1625 -21.6904 -21.6904 -21.0292 -21.0292 -21.0292 -21.0292 3.9014 3.9014 10.5388 10.5388 10.5388 10.5388 14.2466 14.2466 14.2466 14.2466 14.2803 14.2803 17.3089 17.3089 k = 0.0000 0.0093-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1625 -45.1625 -21.6904 -21.6904 -21.0294 -21.0294 -21.0292 -21.0292 3.9029 3.9029 10.5388 10.5388 10.5393 10.5393 14.2435 14.2435 14.2456 14.2456 14.2783 14.2783 17.3099 17.3099 k = 0.0000 0.0185-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1624 -45.1624 -21.6907 -21.6907 -21.0300 -21.0300 -21.0291 -21.0291 3.9075 3.9075 10.5387 10.5387 10.5409 10.5409 14.2340 14.2340 14.2415 14.2415 14.2733 14.2733 17.3076 17.3076 k = 0.0000 0.0278-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1622 -45.1622 -21.6910 -21.6910 -21.0309 -21.0309 -21.0290 -21.0290 3.9151 3.9151 10.5386 10.5386 10.5436 10.5436 14.2184 14.2184 14.2317 14.2317 14.2682 14.2682 17.2924 17.2924 k = 0.0000 0.0370-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1620 -45.1620 -21.6916 -21.6916 -21.0323 -21.0323 -21.0288 -21.0288 3.9257 3.9257 10.5384 10.5384 10.5473 10.5473 14.1970 14.1970 14.2140 14.2140 14.2654 14.2654 17.2646 17.2646 k = 0.0000 0.0463-0.0000 ( 2104 PWs) bands (ev): -87.6560 -87.6560 -45.1617 -45.1617 -21.6923 -21.6923 -21.0340 -21.0340 -21.0285 -21.0285 3.9393 3.9393 10.5380 10.5380 10.5521 10.5521 14.1701 14.1701 14.1890 14.1890 14.2646 14.2646 17.2274 17.2274 k = 0.0000 0.0556-0.0000 ( 2104 PWs) bands (ev): -87.6560 -87.6560 -45.1614 -45.1614 -21.6931 -21.6931 -21.0360 -21.0360 -21.0282 -21.0282 3.9560 3.9560 10.5373 10.5373 10.5579 10.5579 14.1382 14.1382 14.1580 14.1580 14.2650 14.2650 17.1822 17.1822 k = 0.0000 0.0648-0.0000 ( 2104 PWs) bands (ev): -87.6560 -87.6560 -45.1610 -45.1610 -21.6942 -21.6942 -21.0384 -21.0384 -21.0279 -21.0279 3.9757 3.9757 10.5363 10.5363 10.5647 10.5647 14.1016 14.1016 14.1220 14.1220 14.2660 14.2660 17.1299 17.1299 k = 0.0000 0.0741-0.0000 ( 2104 PWs) bands (ev): -87.6560 -87.6560 -45.1605 -45.1605 -21.6953 -21.6953 -21.0411 -21.0411 -21.0275 -21.0275 3.9983 3.9983 10.5348 10.5348 10.5726 10.5726 14.0608 14.0608 14.0816 14.0816 14.2676 14.2676 17.0715 17.0715 k = 0.0000 0.0833-0.0000 ( 2104 PWs) bands (ev): -87.6560 -87.6560 -45.1600 -45.1600 -21.6967 -21.6967 -21.0442 -21.0442 -21.0271 -21.0271 4.0239 4.0239 10.5327 10.5327 10.5814 10.5814 14.0165 14.0165 14.0373 14.0373 14.2695 14.2695 17.0076 17.0076 k = 0.0000 0.0926-0.0000 ( 2104 PWs) bands (ev): -87.6560 -87.6560 -45.1595 -45.1595 -21.6982 -21.6982 -21.0475 -21.0475 -21.0266 -21.0266 4.0524 4.0524 10.5298 10.5298 10.5912 10.5912 13.9689 13.9689 13.9898 13.9898 14.2717 14.2717 16.9392 16.9392 k = 0.0000 0.1019-0.0000 ( 2096 PWs) bands (ev): -87.6560 -87.6560 -45.1589 -45.1589 -21.6998 -21.6998 -21.0511 -21.0511 -21.0260 -21.0260 4.0838 4.0838 10.5260 10.5260 10.6019 10.6019 13.9186 13.9186 13.9395 13.9395 14.2742 14.2742 16.8670 16.8670 k = 0.0000 0.1111-0.0000 ( 2092 PWs) bands (ev): -87.6560 -87.6560 -45.1582 -45.1582 -21.7016 -21.7016 -21.0550 -21.0550 -21.0254 -21.0254 4.1180 4.1180 10.5210 10.5210 10.6136 10.6136 13.8660 13.8660 13.8869 13.8869 14.2770 14.2770 16.7918 16.7918 k = 0.0000 0.1204-0.0000 ( 2096 PWs) bands (ev): -87.6560 -87.6560 -45.1575 -45.1575 -21.7036 -21.7036 -21.0591 -21.0591 -21.0248 -21.0248 4.1552 4.1552 10.5146 10.5146 10.6262 10.6262 13.8115 13.8115 13.8323 13.8323 14.2800 14.2800 16.7145 16.7145 k = 0.0000 0.1296-0.0000 ( 2096 PWs) bands (ev): -87.6560 -87.6560 -45.1567 -45.1567 -21.7058 -21.7058 -21.0635 -21.0635 -21.0241 -21.0241 4.1951 4.1951 10.5067 10.5067 10.6396 10.6396 13.7555 13.7555 13.7762 13.7762 14.2832 14.2832 16.6357 16.6357 k = 0.0000 0.1389-0.0000 ( 2088 PWs) bands (ev): -87.6560 -87.6560 -45.1559 -45.1559 -21.7081 -21.7081 -21.0680 -21.0680 -21.0234 -21.0234 4.2378 4.2378 10.4970 10.4970 10.6538 10.6538 13.6983 13.6983 13.7189 13.7189 14.2867 14.2867 16.5561 16.5561 k = 0.0000 0.1481-0.0000 ( 2096 PWs) bands (ev): -87.6560 -87.6560 -45.1551 -45.1551 -21.7106 -21.7106 -21.0727 -21.0727 -21.0227 -21.0227 4.2832 4.2832 10.4852 10.4852 10.6688 10.6688 13.6403 13.6403 13.6607 13.6607 14.2903 14.2903 16.4766 16.4766 k = 0.0000 0.1574-0.0000 ( 2096 PWs) bands (ev): -87.6560 -87.6560 -45.1542 -45.1542 -21.7133 -21.7133 -21.0775 -21.0775 -21.0219 -21.0219 4.3313 4.3313 10.4711 10.4711 10.6845 10.6845 13.5816 13.5816 13.6019 13.6019 14.2940 14.2940 16.3978 16.3978 k = 0.0000 0.1667-0.0000 ( 2096 PWs) bands (ev): -87.6559 -87.6559 -45.1533 -45.1533 -21.7161 -21.7161 -21.0825 -21.0825 -21.0211 -21.0211 4.3821 4.3821 10.4545 10.4545 10.7010 10.7010 13.5226 13.5226 13.5428 13.5428 14.2980 14.2980 16.3202 16.3202 k = 0.0000 0.1759-0.0000 ( 2108 PWs) bands (ev): -87.6559 -87.6559 -45.1523 -45.1523 -21.7190 -21.7190 -21.0875 -21.0875 -21.0203 -21.0203 4.4354 4.4354 10.4351 10.4351 10.7181 10.7181 13.4635 13.4635 13.4835 13.4835 14.3021 14.3021 16.2446 16.2446 k = 0.0000 0.1852-0.0000 ( 2108 PWs) bands (ev): -87.6559 -87.6559 -45.1513 -45.1513 -21.7222 -21.7222 -21.0927 -21.0927 -21.0194 -21.0194 4.4913 4.4913 10.4127 10.4127 10.7358 10.7358 13.4046 13.4046 13.4244 13.4244 14.3063 14.3063 16.1714 16.1714 k = 0.0000 0.1944-0.0000 ( 2104 PWs) bands (ev): -87.6559 -87.6559 -45.1503 -45.1503 -21.7255 -21.7255 -21.0978 -21.0978 -21.0185 -21.0185 4.5498 4.5498 10.3870 10.3870 10.7541 10.7541 13.3459 13.3459 13.3655 13.3655 14.3106 14.3106 16.1011 16.1011 k = 0.0000 0.2037-0.0000 ( 2104 PWs) bands (ev): -87.6559 -87.6559 -45.1493 -45.1493 -21.7289 -21.7289 -21.1030 -21.1030 -21.0176 -21.0176 4.6107 4.6107 10.3578 10.3578 10.7729 10.7729 13.2877 13.2877 13.3072 13.3072 14.3150 14.3150 16.0342 16.0342 k = 0.0000 0.2130-0.0000 ( 2104 PWs) bands (ev): -87.6559 -87.6559 -45.1482 -45.1482 -21.7325 -21.7325 -21.1082 -21.1082 -21.0167 -21.0167 4.6740 4.6740 10.3248 10.3248 10.7921 10.7921 13.2302 13.2302 13.2494 13.2494 14.3195 14.3195 15.9710 15.9710 k = 0.0000 0.2222-0.0000 ( 2100 PWs) bands (ev): -87.6559 -87.6559 -45.1472 -45.1472 -21.7362 -21.7362 -21.1134 -21.1134 -21.0158 -21.0158 4.7396 4.7396 10.2881 10.2881 10.8118 10.8118 13.1734 13.1734 13.1924 13.1924 14.3241 14.3241 15.9120 15.9120 k = 0.0000 0.2315-0.0000 ( 2096 PWs) bands (ev): -87.6559 -87.6559 -45.1461 -45.1461 -21.7400 -21.7400 -21.1185 -21.1185 -21.0149 -21.0149 4.8076 4.8076 10.2472 10.2472 10.8317 10.8317 13.1175 13.1175 13.1364 13.1364 14.3287 14.3287 15.8573 15.8573 k = 0.0000 0.2407-0.0000 ( 2096 PWs) bands (ev): -87.6559 -87.6559 -45.1450 -45.1450 -21.7439 -21.7439 -21.1235 -21.1235 -21.0139 -21.0139 4.8778 4.8778 10.2023 10.2023 10.8520 10.8520 13.0627 13.0627 13.0814 13.0814 14.3334 14.3334 15.8072 15.8072 k = 0.0000 0.2500-0.0000 ( 2096 PWs) bands (ev): -87.6559 -87.6559 -45.1440 -45.1440 -21.7480 -21.7480 -21.1285 -21.1285 -21.0130 -21.0130 4.9502 4.9502 10.1531 10.1531 10.8724 10.8724 13.0091 13.0091 13.0275 13.0275 14.3381 14.3381 15.7618 15.7618 k = 0.0000 0.2593-0.0000 ( 2096 PWs) bands (ev): -87.6559 -87.6559 -45.1429 -45.1429 -21.7521 -21.7521 -21.1334 -21.1334 -21.0120 -21.0120 5.0248 5.0248 10.0997 10.0997 10.8930 10.8930 12.9566 12.9566 12.9749 12.9749 14.3428 14.3428 15.7212 15.7212 k = 0.0000 0.2685-0.0000 ( 2100 PWs) bands (ev): -87.6559 -87.6559 -45.1418 -45.1418 -21.7563 -21.7563 -21.1381 -21.1381 -21.0111 -21.0111 5.1014 5.1014 10.0421 10.0421 10.9137 10.9137 12.9055 12.9055 12.9236 12.9236 14.3475 14.3475 15.6854 15.6854 k = 0.0000 0.2778-0.0000 ( 2108 PWs) bands (ev): -87.6559 -87.6559 -45.1407 -45.1407 -21.7606 -21.7606 -21.1427 -21.1427 -21.0101 -21.0101 5.1800 5.1800 9.9802 9.9802 10.9344 10.9344 12.8559 12.8559 12.8738 12.8738 14.3522 14.3522 15.6544 15.6544 k = 0.0000 0.2870-0.0000 ( 2100 PWs) bands (ev): -87.6559 -87.6559 -45.1397 -45.1397 -21.7649 -21.7649 -21.1472 -21.1472 -21.0092 -21.0092 5.2606 5.2606 9.9142 9.9142 10.9550 10.9550 12.8077 12.8077 12.8254 12.8254 14.3568 14.3568 15.6280 15.6280 k = 0.0000 0.2963-0.0000 ( 2100 PWs) bands (ev): -87.6559 -87.6559 -45.1386 -45.1386 -21.7692 -21.7692 -21.1515 -21.1515 -21.0083 -21.0083 5.3430 5.3430 9.8442 9.8442 10.9755 10.9755 12.7612 12.7612 12.7787 12.7787 14.3614 14.3614 15.6062 15.6062 k = 0.0000 0.3056-0.0000 ( 2096 PWs) bands (ev): -87.6559 -87.6559 -45.1376 -45.1376 -21.7735 -21.7735 -21.1557 -21.1557 -21.0074 -21.0074 5.4273 5.4273 9.7704 9.7704 10.9957 10.9957 12.7163 12.7163 12.7336 12.7336 14.3659 14.3659 15.5887 15.5887 k = 0.0000 0.3148-0.0000 ( 2088 PWs) bands (ev): -87.6559 -87.6559 -45.1366 -45.1366 -21.7778 -21.7778 -21.1597 -21.1597 -21.0065 -21.0065 5.5132 5.5132 9.6928 9.6928 11.0157 11.0157 12.6731 12.6731 12.6902 12.6902 14.3703 14.3703 15.5753 15.5753 k = 0.0000 0.3241-0.0000 ( 2088 PWs) bands (ev): -87.6558 -87.6558 -45.1356 -45.1356 -21.7821 -21.7821 -21.1635 -21.1635 -21.0057 -21.0057 5.6008 5.6008 9.6118 9.6118 11.0353 11.0353 12.6316 12.6316 12.6486 12.6486 14.3746 14.3746 15.5657 15.5657 k = 0.0000 0.3333-0.0000 ( 2088 PWs) bands (ev): -87.6558 -87.6558 -45.1346 -45.1346 -21.7863 -21.7863 -21.1671 -21.1671 -21.0048 -21.0048 5.6900 5.6900 9.5276 9.5276 11.0545 11.0545 12.5920 12.5920 12.6089 12.6089 14.3788 14.3788 15.5595 15.5595 k = 0.0000 0.3426-0.0000 ( 2088 PWs) bands (ev): -87.6558 -87.6558 -45.1337 -45.1337 -21.7905 -21.7905 -21.1705 -21.1705 -21.0040 -21.0040 5.7806 5.7806 9.4404 9.4404 11.0732 11.0732 12.5543 12.5543 12.5710 12.5710 14.3828 14.3828 15.5565 15.5565 k = 0.0000 0.3519-0.0000 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1328 -45.1328 -21.7945 -21.7945 -21.1737 -21.1737 -21.0032 -21.0032 5.8726 5.8726 9.3505 9.3505 11.0913 11.0913 12.5185 12.5185 12.5350 12.5350 14.3867 14.3867 15.5563 15.5563 k = 0.0000 0.3611-0.0000 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1320 -45.1320 -21.7985 -21.7985 -21.1767 -21.1767 -21.0025 -21.0025 5.9658 5.9658 9.2582 9.2582 11.1087 11.1087 12.4847 12.4847 12.5011 12.5011 14.3905 14.3905 15.5585 15.5585 k = 0.0000 0.3704-0.0000 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1312 -45.1312 -21.8023 -21.8023 -21.1796 -21.1796 -21.0018 -21.0018 6.0602 6.0602 9.1638 9.1638 11.1254 11.1254 12.4529 12.4529 12.4691 12.4691 14.3940 14.3940 15.5627 15.5627 k = 0.0000 0.3796-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1304 -45.1304 -21.8059 -21.8059 -21.1822 -21.1822 -21.0011 -21.0011 6.1555 6.1555 9.0676 9.0676 11.1413 11.1413 12.4231 12.4231 12.4392 12.4392 14.3974 14.3974 15.5687 15.5687 k = 0.0000 0.3889-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1297 -45.1297 -21.8093 -21.8093 -21.1846 -21.1846 -21.0005 -21.0005 6.2516 6.2516 8.9699 8.9699 11.1563 11.1563 12.3954 12.3954 12.4114 12.4114 14.4006 14.4006 15.5759 15.5759 k = 0.0000 0.3981-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1290 -45.1290 -21.8126 -21.8126 -21.1869 -21.1869 -20.9999 -20.9999 6.3483 6.3483 8.8712 8.8712 11.1704 11.1704 12.3698 12.3698 12.3857 12.3857 14.4036 14.4036 15.5841 15.5841 k = 0.0000 0.4074-0.0000 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1284 -45.1284 -21.8156 -21.8156 -21.1889 -21.1889 -20.9993 -20.9993 6.4452 6.4452 8.7718 8.7718 11.1835 11.1835 12.3463 12.3463 12.3621 12.3621 14.4063 14.4063 15.5928 15.5928 k = 0.0000 0.4167-0.0000 ( 2092 PWs) bands (ev): -87.6558 -87.6558 -45.1278 -45.1278 -21.8184 -21.8184 -21.1907 -21.1907 -20.9989 -20.9989 6.5421 6.5421 8.6723 8.6723 11.1955 11.1955 12.3250 12.3250 12.3407 12.3407 14.4088 14.4088 15.6019 15.6019 k = 0.0000 0.4259-0.0000 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1273 -45.1273 -21.8210 -21.8210 -21.1923 -21.1923 -20.9984 -20.9984 6.6385 6.6385 8.5733 8.5733 11.2064 11.2064 12.3059 12.3059 12.3215 12.3215 14.4111 14.4111 15.6108 15.6108 k = 0.0000 0.4352-0.0000 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1268 -45.1268 -21.8233 -21.8233 -21.1938 -21.1938 -20.9980 -20.9980 6.7337 6.7337 8.4754 8.4754 11.2162 11.2162 12.2890 12.2890 12.3045 12.3045 14.4131 14.4131 15.6195 15.6195 k = 0.0000 0.4444-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1264 -45.1264 -21.8253 -21.8253 -21.1950 -21.1950 -20.9976 -20.9976 6.8268 6.8268 8.3798 8.3798 11.2248 11.2248 12.2743 12.2743 12.2898 12.2898 14.4149 14.4149 15.6275 15.6275 k = 0.0000 0.4537-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1261 -45.1261 -21.8270 -21.8270 -21.1961 -21.1961 -20.9973 -20.9973 6.9164 6.9164 8.2879 8.2879 11.2321 11.2321 12.2618 12.2618 12.2773 12.2773 14.4164 14.4164 15.6348 15.6348 k = 0.0000 0.4630-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1258 -45.1258 -21.8284 -21.8284 -21.1969 -21.1969 -20.9971 -20.9971 7.0004 7.0004 8.2019 8.2019 11.2381 11.2381 12.2516 12.2516 12.2670 12.2670 14.4177 14.4177 15.6409 15.6409 k = 0.0000 0.4722-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1256 -45.1256 -21.8295 -21.8295 -21.1976 -21.1976 -20.9969 -20.9969 7.0757 7.0757 8.1251 8.1251 11.2428 11.2428 12.2437 12.2437 12.2590 12.2590 14.4186 14.4186 15.6459 15.6459 k = 0.0000 0.4815-0.0000 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1254 -45.1254 -21.8303 -21.8303 -21.1980 -21.1980 -20.9968 -20.9968 7.1373 7.1373 8.0623 8.0623 11.2462 11.2462 12.2380 12.2380 12.2533 12.2533 14.4193 14.4193 15.6496 15.6496 k = 0.0000 0.4907-0.0000 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1253 -45.1253 -21.8308 -21.8308 -21.1983 -21.1983 -20.9967 -20.9967 7.1788 7.1788 8.0201 8.0201 11.2483 11.2483 12.2346 12.2346 12.2499 12.2499 14.4197 14.4197 15.6518 15.6518 k = 0.0000 0.5000-0.0000 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1253 -45.1253 -21.8310 -21.8310 -21.1984 -21.1984 -20.9967 -20.9967 7.1936 7.1936 8.0050 8.0050 11.2490 11.2490 12.2334 12.2334 12.2487 12.2487 14.4199 14.4199 15.6526 15.6526 k = 0.0000 0.5000-0.0000 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1253 -45.1253 -21.8310 -21.8310 -21.1984 -21.1984 -20.9967 -20.9967 7.1936 7.1936 8.0050 8.0050 11.2490 11.2490 12.2334 12.2334 12.2487 12.2487 14.4199 14.4199 15.6526 15.6526 k = 0.0093 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1253 -45.1253 -21.8310 -21.8310 -21.1985 -21.1985 -20.9968 -20.9968 7.1954 7.1954 8.0050 8.0050 11.2498 11.2498 12.2331 12.2331 12.2485 12.2485 14.4186 14.4186 15.6524 15.6524 k = 0.0185 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1252 -45.1252 -21.8311 -21.8311 -21.1987 -21.1987 -20.9972 -20.9972 7.2007 7.2007 8.0050 8.0050 11.2525 11.2525 12.2313 12.2313 12.2484 12.2484 14.4147 14.4147 15.6518 15.6518 k = 0.0278 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1250 -45.1250 -21.8312 -21.8312 -21.1990 -21.1990 -20.9978 -20.9978 7.2095 7.2095 8.0050 8.0050 11.2568 11.2568 12.2269 12.2269 12.2497 12.2497 14.4082 14.4082 15.6507 15.6507 k = 0.0370 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1248 -45.1248 -21.8313 -21.8313 -21.1995 -21.1995 -20.9987 -20.9987 7.2219 7.2219 8.0049 8.0049 11.2629 11.2629 12.2194 12.2194 12.2530 12.2530 14.3991 14.3991 15.6493 15.6493 k = 0.0463 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1246 -45.1246 -21.8315 -21.8315 -21.2001 -21.2001 -20.9999 -20.9999 7.2377 7.2377 8.0049 8.0049 11.2707 11.2707 12.2089 12.2089 12.2581 12.2581 14.3875 14.3875 15.6474 15.6474 k = 0.0556 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1242 -45.1242 -21.8318 -21.8318 -21.2008 -21.2008 -21.0012 -21.0012 7.2571 7.2571 8.0048 8.0048 11.2802 11.2802 12.1957 12.1957 12.2646 12.2646 14.3735 14.3735 15.6451 15.6451 k = 0.0648 0.5000-0.0000 ( 2098 PWs) bands (ev): -87.6558 -87.6558 -45.1238 -45.1238 -21.8321 -21.8321 -21.2017 -21.2017 -21.0028 -21.0028 7.2799 7.2799 8.0047 8.0047 11.2913 11.2913 12.1801 12.1801 12.2725 12.2725 14.3572 14.3572 15.6424 15.6424 k = 0.0741 0.5000-0.0000 ( 2102 PWs) bands (ev): -87.6558 -87.6558 -45.1234 -45.1234 -21.8325 -21.8325 -21.2027 -21.2027 -21.0046 -21.0046 7.3061 7.3061 8.0047 8.0047 11.3040 11.3040 12.1622 12.1622 12.2817 12.2817 14.3386 14.3386 15.6392 15.6392 k = 0.0833 0.5000-0.0000 ( 2102 PWs) bands (ev): -87.6558 -87.6558 -45.1229 -45.1229 -21.8329 -21.8329 -21.2039 -21.2039 -21.0065 -21.0065 7.3358 7.3358 8.0046 8.0046 11.3182 11.3182 12.1420 12.1420 12.2921 12.2921 14.3178 14.3178 15.6356 15.6356 k = 0.0926 0.5000-0.0000 ( 2102 PWs) bands (ev): -87.6558 -87.6558 -45.1223 -45.1223 -21.8333 -21.8333 -21.2053 -21.2053 -21.0086 -21.0086 7.3688 7.3688 8.0045 8.0045 11.3339 11.3339 12.1196 12.1196 12.3038 12.3038 14.2949 14.2949 15.6314 15.6314 k = 0.1019 0.5000-0.0000 ( 2106 PWs) bands (ev): -87.6558 -87.6558 -45.1217 -45.1217 -21.8339 -21.8339 -21.2068 -21.2068 -21.0108 -21.0108 7.4051 7.4051 8.0044 8.0044 11.3510 11.3510 12.0952 12.0952 12.3165 12.3165 14.2701 14.2701 15.6268 15.6268 k = 0.1111 0.5000-0.0000 ( 2102 PWs) bands (ev): -87.6558 -87.6558 -45.1211 -45.1211 -21.8345 -21.8345 -21.2085 -21.2085 -21.0131 -21.0131 7.4448 7.4448 8.0043 8.0043 11.3693 11.3693 12.0689 12.0689 12.3304 12.3304 14.2434 14.2434 15.6216 15.6216 k = 0.1204 0.5000-0.0000 ( 2106 PWs) bands (ev): -87.6558 -87.6558 -45.1204 -45.1204 -21.8351 -21.8351 -21.2104 -21.2104 -21.0155 -21.0155 7.4876 7.4876 8.0043 8.0043 11.3889 11.3889 12.0406 12.0406 12.3454 12.3454 14.2151 14.2151 15.6159 15.6159 k = 0.1296 0.5000-0.0000 ( 2110 PWs) bands (ev): -87.6558 -87.6558 -45.1196 -45.1196 -21.8358 -21.8358 -21.2125 -21.2125 -21.0180 -21.0180 7.5336 7.5336 8.0042 8.0042 11.4097 11.4097 12.0107 12.0107 12.3615 12.3615 14.1852 14.1852 15.6097 15.6097 k = 0.1389 0.5000-0.0000 ( 2110 PWs) bands (ev): -87.6558 -87.6558 -45.1189 -45.1189 -21.8366 -21.8366 -21.2147 -21.2147 -21.0204 -21.0204 7.5828 7.5828 8.0042 8.0042 11.4314 11.4314 11.9791 11.9791 12.3785 12.3785 14.1539 14.1539 15.6029 15.6029 k = 0.1481 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6558 -87.6558 -45.1180 -45.1180 -21.8375 -21.8375 -21.2172 -21.2172 -21.0229 -21.0229 7.6350 7.6350 8.0042 8.0042 11.4540 11.4540 11.9460 11.9460 12.3966 12.3966 14.1213 14.1213 15.5955 15.5955 k = 0.1574 0.5000-0.0000 ( 2116 PWs) bands (ev): -87.6558 -87.6558 -45.1172 -45.1172 -21.8384 -21.8384 -21.2199 -21.2199 -21.0254 -21.0254 7.6901 7.6901 8.0042 8.0042 11.4773 11.4773 11.9115 11.9115 12.4156 12.4156 14.0876 14.0876 15.5875 15.5875 k = 0.1667 0.5000-0.0000 ( 2120 PWs) bands (ev): -87.6558 -87.6558 -45.1163 -45.1163 -21.8394 -21.8394 -21.2228 -21.2228 -21.0278 -21.0278 7.7482 7.7482 8.0042 8.0042 11.5013 11.5013 11.8757 11.8757 12.4354 12.4354 14.0529 14.0529 15.5789 15.5789 k = 0.1759 0.5000-0.0000 ( 2116 PWs) bands (ev): -87.6558 -87.6558 -45.1154 -45.1154 -21.8405 -21.8405 -21.2258 -21.2258 -21.0301 -21.0301 7.8092 7.8092 8.0043 8.0043 11.5257 11.5257 11.8388 11.8388 12.4561 12.4561 14.0174 14.0174 15.5696 15.5696 k = 0.1852 0.5000-0.0000 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.1144 -45.1144 -21.8417 -21.8417 -21.2291 -21.2291 -21.0324 -21.0324 7.8728 7.8728 8.0045 8.0045 11.5504 11.5504 11.8010 11.8010 12.4776 12.4776 13.9811 13.9811 15.5597 15.5597 k = 0.1944 0.5000-0.0000 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.1134 -45.1134 -21.8430 -21.8430 -21.2325 -21.2325 -21.0345 -21.0345 7.9389 7.9389 8.0051 8.0051 11.5751 11.5751 11.7624 11.7624 12.4999 12.4999 13.9443 13.9443 15.5492 15.5492 k = 0.2037 0.5000-0.0000 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.1124 -45.1124 -21.8443 -21.8443 -21.2361 -21.2361 -21.0366 -21.0366 7.9988 7.9988 8.0144 8.0144 11.5996 11.5996 11.7231 11.7231 12.5228 12.5228 13.9071 13.9071 15.5380 15.5380 k = 0.2130 0.5000-0.0000 ( 2110 PWs) bands (ev): -87.6557 -87.6557 -45.1114 -45.1114 -21.8457 -21.8457 -21.2398 -21.2398 -21.0385 -21.0385 8.0038 8.0038 8.0813 8.0813 11.6232 11.6232 11.6840 11.6840 12.5463 12.5463 13.8696 13.8696 15.5262 15.5262 k = 0.2222 0.5000-0.0000 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1104 -45.1104 -21.8472 -21.8472 -21.2437 -21.2437 -21.0403 -21.0403 8.0043 8.0043 8.1551 8.1551 11.6346 11.6346 11.6559 11.6559 12.5704 12.5704 13.8320 13.8320 15.5138 15.5138 k = 0.2315 0.5000-0.0000 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1093 -45.1093 -21.8487 -21.8487 -21.2477 -21.2477 -21.0420 -21.0420 8.0047 8.0047 8.2314 8.2314 11.5995 11.5995 11.6734 11.6734 12.5950 12.5950 13.7943 13.7943 15.5008 15.5008 k = 0.2407 0.5000-0.0000 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1083 -45.1083 -21.8504 -21.8504 -21.2518 -21.2518 -21.0435 -21.0435 8.0051 8.0051 8.3102 8.3102 11.5592 11.5592 11.6949 11.6949 12.6199 12.6199 13.7568 13.7568 15.4872 15.4872 k = 0.2500 0.5000-0.0000 ( 2120 PWs) bands (ev): -87.6557 -87.6557 -45.1072 -45.1072 -21.8521 -21.8521 -21.2560 -21.2560 -21.0449 -21.0449 8.0055 8.0055 8.3911 8.3911 11.5185 11.5185 11.7155 11.7155 12.6452 12.6452 13.7195 13.7195 15.4732 15.4732 k = 0.2593 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6557 -87.6557 -45.1062 -45.1062 -21.8539 -21.8539 -21.2602 -21.2602 -21.0461 -21.0461 8.0059 8.0059 8.4741 8.4741 11.4777 11.4777 11.7347 11.7347 12.6708 12.6708 13.6826 13.6826 15.4586 15.4586 k = 0.2685 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6557 -87.6557 -45.1051 -45.1051 -21.8557 -21.8557 -21.2644 -21.2644 -21.0473 -21.0473 8.0063 8.0063 8.5591 8.5591 11.4372 11.4372 11.7521 11.7521 12.6965 12.6965 13.6461 13.6461 15.4436 15.4436 k = 0.2778 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6557 -87.6557 -45.1041 -45.1041 -21.8576 -21.8576 -21.2687 -21.2687 -21.0483 -21.0483 8.0068 8.0068 8.6459 8.6459 11.3971 11.3971 11.7674 11.7674 12.7223 12.7223 13.6102 13.6102 15.4283 15.4283 k = 0.2870 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6557 -87.6557 -45.1030 -45.1030 -21.8596 -21.8596 -21.2729 -21.2729 -21.0492 -21.0492 8.0073 8.0073 8.7345 8.7345 11.3574 11.3574 11.7803 11.7803 12.7482 12.7482 13.5750 13.5750 15.4128 15.4128 k = 0.2963 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6557 -87.6557 -45.1020 -45.1020 -21.8616 -21.8616 -21.2771 -21.2771 -21.0500 -21.0500 8.0078 8.0078 8.8248 8.8248 11.3184 11.3184 11.7905 11.7905 12.7739 12.7739 13.5406 13.5406 15.3972 15.3972 k = 0.3056 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6557 -87.6557 -45.1010 -45.1010 -21.8636 -21.8636 -21.2813 -21.2813 -21.0506 -21.0506 8.0084 8.0084 8.9166 8.9166 11.2802 11.2802 11.7975 11.7975 12.7995 12.7995 13.5071 13.5071 15.3815 15.3815 k = 0.3148 0.5000-0.0000 ( 2112 PWs) bands (ev): -87.6557 -87.6557 -45.1000 -45.1000 -21.8657 -21.8657 -21.2853 -21.2853 -21.0512 -21.0512 8.0091 8.0091 9.0097 9.0097 11.2429 11.2429 11.8013 11.8013 12.8248 12.8248 13.4745 13.4745 15.3659 15.3659 k = 0.3241 0.5000-0.0000 ( 2112 PWs) bands (ev): -87.6557 -87.6557 -45.0991 -45.0991 -21.8677 -21.8677 -21.2893 -21.2893 -21.0517 -21.0517 8.0097 8.0097 9.1042 9.1042 11.2066 11.2066 11.8014 11.8014 12.8497 12.8497 13.4431 13.4431 15.3506 15.3506 k = 0.3333 0.5000-0.0000 ( 2112 PWs) bands (ev): -87.6557 -87.6557 -45.0982 -45.0982 -21.8698 -21.8698 -21.2931 -21.2931 -21.0521 -21.0521 8.0104 8.0104 9.1997 9.1997 11.1715 11.1715 11.7976 11.7976 12.8741 12.8741 13.4127 13.4127 15.3355 15.3355 k = 0.3426 0.5000-0.0000 ( 2126 PWs) bands (ev): -87.6557 -87.6557 -45.0973 -45.0973 -21.8718 -21.8718 -21.2968 -21.2968 -21.0525 -21.0525 8.0111 8.0111 9.2963 9.2963 11.1375 11.1375 11.7897 11.7897 12.8980 12.8980 13.3836 13.3836 15.3210 15.3210 k = 0.3519 0.5000-0.0000 ( 2126 PWs) bands (ev): -87.6557 -87.6557 -45.0964 -45.0964 -21.8739 -21.8739 -21.3003 -21.3003 -21.0528 -21.0528 8.0118 8.0118 9.3937 9.3937 11.1050 11.1050 11.7773 11.7773 12.9212 12.9212 13.3558 13.3558 15.3070 15.3070 k = 0.3611 0.5000-0.0000 ( 2122 PWs) bands (ev): -87.6556 -87.6556 -45.0956 -45.0956 -21.8759 -21.8759 -21.3037 -21.3037 -21.0530 -21.0530 8.0125 8.0125 9.4918 9.4918 11.0739 11.0739 11.7604 11.7604 12.9436 12.9436 13.3293 13.3293 15.2937 15.2937 k = 0.3704 0.5000-0.0000 ( 2122 PWs) bands (ev): -87.6556 -87.6556 -45.0948 -45.0948 -21.8778 -21.8778 -21.3069 -21.3069 -21.0532 -21.0532 8.0132 8.0132 9.5904 9.5904 11.0443 11.0443 11.7388 11.7388 12.9651 12.9651 13.3043 13.3043 15.2812 15.2812 k = 0.3796 0.5000-0.0000 ( 2122 PWs) bands (ev): -87.6556 -87.6556 -45.0940 -45.0940 -21.8797 -21.8797 -21.3099 -21.3099 -21.0533 -21.0533 8.0139 8.0139 9.6894 9.6894 11.0164 11.0164 11.7122 11.7122 12.9857 12.9857 13.2807 13.2807 15.2696 15.2696 k = 0.3889 0.5000-0.0000 ( 2122 PWs) bands (ev): -87.6556 -87.6556 -45.0933 -45.0933 -21.8815 -21.8815 -21.3127 -21.3127 -21.0534 -21.0534 8.0146 8.0146 9.7886 9.7886 10.9902 10.9902 11.6808 11.6808 13.0052 13.0052 13.2587 13.2587 15.2589 15.2589 k = 0.3981 0.5000-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0927 -45.0927 -21.8833 -21.8833 -21.3153 -21.3153 -21.0535 -21.0535 8.0153 8.0153 9.8877 9.8877 10.9658 10.9658 11.6444 11.6444 13.0235 13.0235 13.2383 13.2383 15.2492 15.2492 k = 0.4074 0.5000-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0921 -45.0921 -21.8849 -21.8849 -21.3177 -21.3177 -21.0536 -21.0536 8.0159 8.0159 9.9866 9.9866 10.9432 10.9432 11.6031 11.6031 13.0406 13.0406 13.2196 13.2196 15.2405 15.2405 k = 0.4167 0.5000-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0915 -45.0915 -21.8864 -21.8864 -21.3199 -21.3199 -21.0536 -21.0536 8.0165 8.0165 10.0851 10.0851 10.9226 10.9226 11.5570 11.5570 13.0562 13.0562 13.2025 13.2025 15.2328 15.2328 k = 0.4259 0.5000-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0910 -45.0910 -21.8878 -21.8878 -21.3219 -21.3219 -21.0536 -21.0536 8.0171 8.0171 10.1828 10.1828 10.9041 10.9041 11.5062 11.5062 13.0704 13.0704 13.1872 13.1872 15.2260 15.2260 k = 0.4352 0.5000-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0905 -45.0905 -21.8890 -21.8890 -21.3236 -21.3236 -21.0536 -21.0536 8.0176 8.0176 10.2796 10.2796 10.8876 10.8876 11.4509 11.4509 13.0831 13.0831 13.1737 13.1737 15.2203 15.2203 k = 0.4444 0.5000-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0902 -45.0902 -21.8901 -21.8901 -21.3251 -21.3251 -21.0536 -21.0536 8.0181 8.0181 10.3750 10.3750 10.8733 10.8733 11.3915 11.3915 13.0941 13.0941 13.1621 13.1621 15.2154 15.2154 k = 0.4537 0.5000-0.0000 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0898 -45.0898 -21.8911 -21.8911 -21.3264 -21.3264 -21.0536 -21.0536 8.0185 8.0185 10.4686 10.4686 10.8611 10.8611 11.3282 11.3282 13.1032 13.1032 13.1525 13.1525 15.2114 15.2114 k = 0.4630 0.5000-0.0000 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0896 -45.0896 -21.8919 -21.8919 -21.3274 -21.3274 -21.0536 -21.0536 8.0188 8.0188 10.5596 10.5596 10.8514 10.8514 11.2618 11.2618 13.1103 13.1103 13.1450 13.1450 15.2082 15.2082 k = 0.4722 0.5000-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0893 -45.0893 -21.8925 -21.8925 -21.3283 -21.3283 -21.0536 -21.0536 8.0191 8.0191 10.6469 10.6469 10.8442 10.8442 11.1932 11.1932 13.1150 13.1150 13.1400 13.1400 15.2058 15.2058 k = 0.4815 0.5000-0.0000 ( 2108 PWs) bands (ev): -87.6556 -87.6556 -45.0892 -45.0892 -21.8929 -21.8929 -21.3288 -21.3288 -21.0536 -21.0536 8.0193 8.0193 10.7270 10.7270 10.8407 10.8407 11.1248 11.1248 13.1174 13.1174 13.1375 13.1375 15.2041 15.2041 k = 0.4907 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6556 -87.6556 -45.0891 -45.0891 -21.8932 -21.8932 -21.3292 -21.3292 -21.0536 -21.0536 8.0194 8.0194 10.7885 10.7885 10.8452 10.8452 11.0637 11.0637 13.1180 13.1180 13.1369 13.1369 15.2030 15.2030 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6556 -87.6556 -45.0891 -45.0891 -21.8933 -21.8933 -21.3293 -21.3293 -21.0536 -21.0536 8.0194 8.0194 10.8079 10.8079 10.8571 10.8571 11.0341 11.0341 13.1180 13.1180 13.1368 13.1368 15.2027 15.2027 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6556 -87.6556 -45.0891 -45.0891 -21.8933 -21.8933 -21.3293 -21.3293 -21.0536 -21.0536 8.0194 8.0194 10.8079 10.8079 10.8571 10.8571 11.0341 11.0341 13.1180 13.1180 13.1368 13.1368 15.2027 15.2027 k = 0.4934 0.4934-0.0000 ( 2096 PWs) bands (ev): -87.6556 -87.6556 -45.0891 -45.0891 -21.8932 -21.8932 -21.3292 -21.3292 -21.0536 -21.0536 8.0194 8.0194 10.7889 10.7889 10.8444 10.8444 11.0641 11.0641 13.1180 13.1180 13.1368 13.1368 15.2031 15.2031 k = 0.4868 0.4868-0.0000 ( 2108 PWs) bands (ev): -87.6556 -87.6556 -45.0892 -45.0892 -21.8929 -21.8929 -21.3288 -21.3288 -21.0536 -21.0536 8.0192 8.0192 10.7298 10.7298 10.8361 10.8361 11.1266 11.1266 13.1179 13.1179 13.1370 13.1370 15.2041 15.2041 k = 0.4803 0.4803-0.0000 ( 2116 PWs) bands (ev): -87.6556 -87.6556 -45.0893 -45.0893 -21.8925 -21.8925 -21.3282 -21.3282 -21.0536 -21.0536 8.0188 8.0188 10.6536 10.6536 10.8335 10.8335 11.1973 11.1973 13.1174 13.1174 13.1377 13.1377 15.2057 15.2057 k = 0.4737 0.4737-0.0000 ( 2116 PWs) bands (ev): -87.6556 -87.6556 -45.0896 -45.0896 -21.8918 -21.8918 -21.3274 -21.3274 -21.0536 -21.0536 8.0181 8.0181 10.5719 10.5719 10.8322 10.8322 11.2693 11.2693 13.1160 13.1160 13.1393 13.1393 15.2081 15.2081 k = 0.4671 0.4671-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0898 -45.0898 -21.8910 -21.8910 -21.3264 -21.3264 -21.0536 -21.0536 8.0167 8.0167 10.4884 10.4884 10.8311 10.8311 11.3403 11.3403 13.1136 13.1136 13.1422 13.1422 15.2112 15.2112 k = 0.4605 0.4605-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0902 -45.0902 -21.8900 -21.8900 -21.3251 -21.3251 -21.0536 -21.0536 8.0144 8.0144 10.4047 10.4047 10.8300 10.8300 11.4090 11.4090 13.1101 13.1101 13.1462 13.1462 15.2150 15.2150 k = 0.4539 0.4539-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0906 -45.0906 -21.8889 -21.8889 -21.3235 -21.3235 -21.0537 -21.0537 8.0108 8.0108 10.3219 10.3219 10.8289 10.8289 11.4751 11.4751 13.1057 13.1057 13.1514 13.1514 15.2196 15.2196 k = 0.4474 0.4474-0.0000 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0910 -45.0910 -21.8875 -21.8875 -21.3218 -21.3218 -21.0537 -21.0537 8.0054 8.0054 10.2411 10.2411 10.8276 10.8276 11.5380 11.5380 13.1005 13.1005 13.1576 13.1576 15.2249 15.2249 k = 0.4408 0.4408-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0916 -45.0916 -21.8860 -21.8860 -21.3198 -21.3198 -21.0537 -21.0537 7.9977 7.9977 10.1630 10.1630 10.8261 10.8261 11.5976 11.5976 13.0946 13.0946 13.1649 13.1649 15.2311 15.2311 k = 0.4342 0.4342-0.0000 ( 2122 PWs) bands (ev): -87.6556 -87.6556 -45.0921 -45.0921 -21.8843 -21.8843 -21.3176 -21.3176 -21.0537 -21.0537 7.9870 7.9870 10.0886 10.0886 10.8245 10.8245 11.6537 11.6537 13.0882 13.0882 13.1730 13.1730 15.2380 15.2380 k = 0.4276 0.4276-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0928 -45.0928 -21.8825 -21.8825 -21.3152 -21.3152 -21.0537 -21.0537 7.9728 7.9728 10.0188 10.0188 10.8227 10.8227 11.7062 11.7062 13.0814 13.0814 13.1821 13.1821 15.2459 15.2459 k = 0.4211 0.4211-0.0000 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0935 -45.0935 -21.8805 -21.8805 -21.3125 -21.3125 -21.0538 -21.0538 7.9542 7.9542 9.9545 9.9545 10.8207 10.8207 11.7550 11.7550 13.0742 13.0742 13.1920 13.1920 15.2546 15.2546 k = 0.4145 0.4145-0.0000 ( 2114 PWs) bands (ev): -87.6556 -87.6556 -45.0942 -45.0942 -21.8783 -21.8783 -21.3097 -21.3097 -21.0538 -21.0538 7.9307 7.9307 9.8966 9.8966 10.8185 10.8185 11.8000 11.8000 13.0668 13.0668 13.2028 13.2028 15.2643 15.2643 k = 0.4079 0.4079-0.0000 ( 2114 PWs) bands (ev): -87.6556 -87.6556 -45.0950 -45.0950 -21.8760 -21.8760 -21.3066 -21.3066 -21.0538 -21.0538 7.9015 7.9015 9.8459 9.8459 10.8161 10.8161 11.8414 11.8414 13.0593 13.0593 13.2144 13.2144 15.2749 15.2749 k = 0.4013 0.4013-0.0000 ( 2114 PWs) bands (ev): -87.6556 -87.6556 -45.0958 -45.0958 -21.8735 -21.8735 -21.3033 -21.3033 -21.0538 -21.0538 7.8662 7.8662 9.8030 9.8030 10.8136 10.8136 11.8792 11.8792 13.0518 13.0518 13.2268 13.2268 15.2866 15.2866 k = 0.3947 0.3947-0.0000 ( 2114 PWs) bands (ev): -87.6557 -87.6557 -45.0967 -45.0967 -21.8709 -21.8709 -21.2998 -21.2998 -21.0538 -21.0538 7.8243 7.8243 9.7684 9.7684 10.8108 10.8108 11.9134 11.9134 13.0443 13.0443 13.2400 13.2400 15.2993 15.2993 k = 0.3882 0.3882-0.0000 ( 2114 PWs) bands (ev): -87.6557 -87.6557 -45.0977 -45.0977 -21.8681 -21.8681 -21.2962 -21.2962 -21.0538 -21.0538 7.7756 7.7756 9.7425 9.7425 10.8077 10.8077 11.9441 11.9441 13.0370 13.0370 13.2539 13.2539 15.3131 15.3131 k = 0.3816 0.3816-0.0000 ( 2110 PWs) bands (ev): -87.6557 -87.6557 -45.0987 -45.0987 -21.8652 -21.8652 -21.2923 -21.2923 -21.0538 -21.0538 7.7203 7.7203 9.7252 9.7252 10.8045 10.8045 11.9715 11.9715 13.0300 13.0300 13.2685 13.2685 15.3280 15.3280 k = 0.3750 0.3750-0.0000 ( 2112 PWs) bands (ev): -87.6557 -87.6557 -45.0997 -45.0997 -21.8622 -21.8622 -21.2882 -21.2882 -21.0538 -21.0538 7.6585 7.6585 9.7164 9.7164 10.8010 10.8010 11.9958 11.9958 13.0233 13.0233 13.2839 13.2839 15.3441 15.3441 k = 0.3684 0.3684-0.0000 ( 2111 PWs) bands (ev): -87.6557 -87.6557 -45.1008 -45.1008 -21.8590 -21.8590 -21.2840 -21.2840 -21.0537 -21.0537 7.5905 7.5905 9.7158 9.7158 10.7973 10.7973 12.0170 12.0170 13.0172 13.0172 13.2999 13.2999 15.3614 15.3614 k = 0.3618 0.3618-0.0000 ( 2115 PWs) bands (ev): -87.6557 -87.6557 -45.1020 -45.1020 -21.8557 -21.8557 -21.2796 -21.2796 -21.0537 -21.0537 7.5169 7.5169 9.7229 9.7229 10.7934 10.7934 12.0355 12.0355 13.0115 13.0115 13.3166 13.3166 15.3799 15.3799 k = 0.3553 0.3553-0.0000 ( 2115 PWs) bands (ev): -87.6557 -87.6557 -45.1031 -45.1031 -21.8523 -21.8523 -21.2750 -21.2750 -21.0536 -21.0536 7.4384 7.4384 9.7370 9.7370 10.7893 10.7893 12.0515 12.0515 13.0066 13.0066 13.3339 13.3339 15.3996 15.3996 k = 0.3487 0.3487-0.0000 ( 2119 PWs) bands (ev): -87.6557 -87.6557 -45.1043 -45.1043 -21.8488 -21.8488 -21.2703 -21.2703 -21.0536 -21.0536 7.3554 7.3554 9.7576 9.7576 10.7849 10.7849 12.0651 12.0651 13.0024 13.0024 13.3519 13.3519 15.4207 15.4207 k = 0.3421 0.3421-0.0000 ( 2123 PWs) bands (ev): -87.6557 -87.6557 -45.1056 -45.1056 -21.8452 -21.8452 -21.2654 -21.2654 -21.0535 -21.0535 7.2687 7.2687 9.7840 9.7840 10.7804 10.7804 12.0767 12.0767 12.9990 12.9990 13.3704 13.3704 15.4431 15.4431 k = 0.3355 0.3355-0.0000 ( 2135 PWs) bands (ev): -87.6557 -87.6557 -45.1069 -45.1069 -21.8415 -21.8415 -21.2603 -21.2603 -21.0534 -21.0534 7.1788 7.1788 9.8154 9.8154 10.7756 10.7756 12.0865 12.0865 12.9965 12.9965 13.3895 13.3895 15.4668 15.4668 k = 0.3289 0.3289-0.0000 ( 2135 PWs) bands (ev): -87.6557 -87.6557 -45.1082 -45.1082 -21.8378 -21.8378 -21.2551 -21.2551 -21.0532 -21.0532 7.0863 7.0863 9.8513 9.8513 10.7706 10.7706 12.0949 12.0949 12.9950 12.9950 13.4091 13.4091 15.4918 15.4918 k = 0.3224 0.3224-0.0000 ( 2125 PWs) bands (ev): -87.6557 -87.6557 -45.1095 -45.1095 -21.8339 -21.8339 -21.2498 -21.2498 -21.0531 -21.0531 6.9918 6.9918 9.8911 9.8911 10.7654 10.7654 12.1022 12.1022 12.9945 12.9945 13.4292 13.4292 15.5183 15.5183 k = 0.3158 0.3158-0.0000 ( 2125 PWs) bands (ev): -87.6557 -87.6557 -45.1109 -45.1109 -21.8300 -21.8300 -21.2444 -21.2444 -21.0529 -21.0529 6.8956 6.8956 9.9340 9.9340 10.7600 10.7600 12.1086 12.1086 12.9952 12.9952 13.4498 13.4498 15.5460 15.5460 k = 0.3092 0.3092-0.0000 ( 2115 PWs) bands (ev): -87.6557 -87.6557 -45.1123 -45.1123 -21.8260 -21.8260 -21.2388 -21.2388 -21.0527 -21.0527 6.7982 6.7982 9.9796 9.9796 10.7544 10.7544 12.1146 12.1146 12.9971 12.9971 13.4707 13.4707 15.5752 15.5752 k = 0.3026 0.3026-0.0000 ( 2109 PWs) bands (ev): -87.6557 -87.6557 -45.1137 -45.1137 -21.8219 -21.8219 -21.2332 -21.2332 -21.0525 -21.0525 6.7000 6.7000 10.0272 10.0272 10.7486 10.7486 12.1205 12.1205 13.0003 13.0003 13.4921 13.4921 15.6057 15.6057 k = 0.2961 0.2961-0.0000 ( 2109 PWs) bands (ev): -87.6557 -87.6557 -45.1152 -45.1152 -21.8178 -21.8178 -21.2274 -21.2274 -21.0523 -21.0523 6.6013 6.6013 10.0764 10.0764 10.7427 10.7427 12.1268 12.1268 13.0048 13.0048 13.5139 13.5139 15.6376 15.6376 k = 0.2895 0.2895-0.0000 ( 2105 PWs) bands (ev): -87.6558 -87.6558 -45.1166 -45.1166 -21.8136 -21.8136 -21.2215 -21.2215 -21.0520 -21.0520 6.5024 6.5024 10.1265 10.1265 10.7367 10.7367 12.1337 12.1337 13.0107 13.0107 13.5360 13.5360 15.6709 15.6709 k = 0.2829 0.2829-0.0000 ( 2105 PWs) bands (ev): -87.6558 -87.6558 -45.1181 -45.1181 -21.8094 -21.8094 -21.2156 -21.2156 -21.0517 -21.0517 6.4036 6.4036 10.1770 10.1770 10.7305 10.7305 12.1419 12.1419 13.0180 13.0180 13.5583 13.5583 15.7055 15.7055 k = 0.2763 0.2763-0.0000 ( 2101 PWs) bands (ev): -87.6558 -87.6558 -45.1196 -45.1196 -21.8052 -21.8052 -21.2096 -21.2096 -21.0514 -21.0514 6.3051 6.3051 10.2273 10.2273 10.7242 10.7242 12.1517 12.1517 13.0267 13.0267 13.5810 13.5810 15.7414 15.7414 k = 0.2697 0.2697-0.0000 ( 2101 PWs) bands (ev): -87.6558 -87.6558 -45.1211 -45.1211 -21.8009 -21.8009 -21.2036 -21.2036 -21.0510 -21.0510 6.2071 6.2071 10.2769 10.2769 10.7178 10.7178 12.1637 12.1637 13.0370 13.0370 13.6038 13.6038 15.7787 15.7787 k = 0.2632 0.2632-0.0000 ( 2097 PWs) bands (ev): -87.6558 -87.6558 -45.1226 -45.1226 -21.7967 -21.7967 -21.1974 -21.1974 -21.0507 -21.0507 6.1098 6.1098 10.3253 10.3253 10.7113 10.7113 12.1782 12.1782 13.0488 13.0488 13.6269 13.6269 15.8172 15.8172 k = 0.2566 0.2566-0.0000 ( 2107 PWs) bands (ev): -87.6558 -87.6558 -45.1241 -45.1241 -21.7924 -21.7924 -21.1913 -21.1913 -21.0503 -21.0503 6.0133 6.0133 10.3719 10.3719 10.7047 10.7047 12.1957 12.1957 13.0622 13.0622 13.6501 13.6501 15.8569 15.8569 k = 0.2500 0.2500-0.0000 ( 2107 PWs) bands (ev): -87.6558 -87.6558 -45.1256 -45.1256 -21.7882 -21.7882 -21.1851 -21.1851 -21.0498 -21.0498 5.9179 5.9179 10.4162 10.4162 10.6981 10.6981 12.2167 12.2167 13.0772 13.0772 13.6733 13.6733 15.8978 15.8978 k = 0.2434 0.2434-0.0000 ( 2107 PWs) bands (ev): -87.6558 -87.6558 -45.1272 -45.1272 -21.7839 -21.7839 -21.1789 -21.1789 -21.0494 -21.0494 5.8237 5.8237 10.4577 10.4577 10.6914 10.6914 12.2416 12.2416 13.0938 13.0938 13.6967 13.6967 15.9398 15.9398 k = 0.2368 0.2368-0.0000 ( 2101 PWs) bands (ev): -87.6558 -87.6558 -45.1287 -45.1287 -21.7797 -21.7797 -21.1727 -21.1727 -21.0489 -21.0489 5.7308 5.7308 10.4961 10.4961 10.6847 10.6847 12.2707 12.2707 13.1121 13.1121 13.7201 13.7201 15.9830 15.9830 k = 0.2303 0.2303-0.0000 ( 2097 PWs) bands (ev): -87.6558 -87.6558 -45.1302 -45.1302 -21.7755 -21.7755 -21.1665 -21.1665 -21.0484 -21.0484 5.6393 5.6393 10.5309 10.5309 10.6780 10.6780 12.3042 12.3042 13.1320 13.1320 13.7434 13.7434 16.0272 16.0272 k = 0.2237 0.2237-0.0000 ( 2097 PWs) bands (ev): -87.6558 -87.6558 -45.1317 -45.1317 -21.7714 -21.7714 -21.1603 -21.1603 -21.0478 -21.0478 5.5493 5.5493 10.5620 10.5620 10.6714 10.6714 12.3425 12.3425 13.1536 13.1536 13.7668 13.7668 16.0723 16.0723 k = 0.2171 0.2171-0.0000 ( 2093 PWs) bands (ev): -87.6558 -87.6558 -45.1332 -45.1332 -21.7672 -21.7672 -21.1541 -21.1541 -21.0473 -21.0473 5.4611 5.4611 10.5893 10.5893 10.6648 10.6648 12.3854 12.3854 13.1768 13.1768 13.7900 13.7900 16.1183 16.1183 k = 0.2105 0.2105-0.0000 ( 2099 PWs) bands (ev): -87.6558 -87.6558 -45.1347 -45.1347 -21.7632 -21.7632 -21.1480 -21.1480 -21.0467 -21.0467 5.3745 5.3745 10.6126 10.6126 10.6582 10.6582 12.4330 12.4330 13.2016 13.2016 13.8131 13.8131 16.1652 16.1652 k = 0.2039 0.2039-0.0000 ( 2099 PWs) bands (ev): -87.6559 -87.6559 -45.1361 -45.1361 -21.7592 -21.7592 -21.1419 -21.1419 -21.0461 -21.0461 5.2898 5.2898 10.6319 10.6319 10.6517 10.6517 12.4852 12.4852 13.2281 13.2281 13.8360 13.8360 16.2128 16.2128 k = 0.1974 0.1974-0.0000 ( 2099 PWs) bands (ev): -87.6559 -87.6559 -45.1376 -45.1376 -21.7552 -21.7552 -21.1358 -21.1358 -21.0454 -21.0454 5.2070 5.2070 10.6450 10.6450 10.6479 10.6479 12.5418 12.5418 13.2562 13.2562 13.8587 13.8587 16.2610 16.2610 k = 0.1908 0.1908-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1390 -45.1390 -21.7513 -21.7513 -21.1299 -21.1299 -21.0448 -21.0448 5.1262 5.1262 10.6388 10.6388 10.6598 10.6598 12.6023 12.6023 13.2859 13.2859 13.8811 13.8811 16.3098 16.3098 k = 0.1842 0.1842-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1404 -45.1404 -21.7475 -21.7475 -21.1240 -21.1240 -21.0441 -21.0441 5.0475 5.0475 10.6326 10.6326 10.6686 10.6686 12.6665 12.6665 13.3171 13.3171 13.9033 13.9033 16.3590 16.3590 k = 0.1776 0.1776-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1418 -45.1418 -21.7438 -21.7438 -21.1182 -21.1182 -21.0434 -21.0434 4.9710 4.9710 10.6265 10.6265 10.6745 10.6745 12.7340 12.7340 13.3498 13.3498 13.9251 13.9251 16.4086 16.4086 k = 0.1711 0.1711-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1432 -45.1432 -21.7402 -21.7402 -21.1125 -21.1125 -21.0427 -21.0427 4.8967 4.8967 10.6205 10.6205 10.6777 10.6777 12.8043 12.8043 13.3840 13.3840 13.9465 13.9465 16.4585 16.4585 k = 0.1645 0.1645-0.0000 ( 2091 PWs) bands (ev): -87.6559 -87.6559 -45.1445 -45.1445 -21.7367 -21.7367 -21.1069 -21.1069 -21.0420 -21.0420 4.8246 4.8246 10.6147 10.6147 10.6785 10.6785 12.8769 12.8769 13.4196 13.4196 13.9675 13.9675 16.5084 16.5084 k = 0.1579 0.1579-0.0000 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1458 -45.1458 -21.7332 -21.7332 -21.1014 -21.1014 -21.0412 -21.0412 4.7550 4.7550 10.6091 10.6091 10.6772 10.6772 12.9514 12.9514 13.4565 13.4565 13.9880 13.9880 16.5584 16.5584 k = 0.1513 0.1513-0.0000 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1470 -45.1470 -21.7299 -21.7299 -21.0960 -21.0960 -21.0405 -21.0405 4.6877 4.6877 10.6036 10.6036 10.6742 10.6742 13.0274 13.0274 13.4947 13.4947 14.0081 14.0081 16.6081 16.6081 k = 0.1447 0.1447-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1483 -45.1483 -21.7267 -21.7267 -21.0908 -21.0908 -21.0398 -21.0398 4.6229 4.6229 10.5983 10.5983 10.6698 10.6698 13.1044 13.1044 13.5340 13.5340 14.0276 14.0276 16.6576 16.6576 k = 0.1382 0.1382-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1494 -45.1494 -21.7236 -21.7236 -21.0858 -21.0858 -21.0390 -21.0390 4.5606 4.5606 10.5931 10.5931 10.6641 10.6641 13.1820 13.1820 13.5743 13.5743 14.0465 14.0465 16.7067 16.7067 k = 0.1316 0.1316-0.0000 ( 2093 PWs) bands (ev): -87.6559 -87.6559 -45.1506 -45.1506 -21.7206 -21.7206 -21.0809 -21.0809 -21.0383 -21.0383 4.5009 4.5009 10.5882 10.5882 10.6575 10.6575 13.2598 13.2598 13.6156 13.6156 14.0649 14.0649 16.7552 16.7552 k = 0.1250 0.1250-0.0000 ( 2109 PWs) bands (ev): -87.6559 -87.6559 -45.1517 -45.1517 -21.7177 -21.7177 -21.0762 -21.0762 -21.0375 -21.0375 4.4438 4.4438 10.5835 10.5835 10.6501 10.6501 13.3373 13.3373 13.6577 13.6577 14.0826 14.0826 16.8029 16.8029 k = 0.1184 0.1184-0.0000 ( 2095 PWs) bands (ev): -87.6559 -87.6559 -45.1527 -45.1527 -21.7150 -21.7150 -21.0716 -21.0716 -21.0368 -21.0368 4.3893 4.3893 10.5790 10.5790 10.6422 10.6422 13.4141 13.4141 13.7003 13.7003 14.0996 14.0996 16.8497 16.8497 k = 0.1118 0.1118-0.0000 ( 2099 PWs) bands (ev): -87.6559 -87.6559 -45.1538 -45.1538 -21.7124 -21.7124 -21.0673 -21.0673 -21.0361 -21.0361 4.3376 4.3376 10.5748 10.5748 10.6339 10.6339 13.4898 13.4898 13.7435 13.7435 14.1159 14.1159 16.8954 16.8954 k = 0.1053 0.1053-0.0000 ( 2095 PWs) bands (ev): -87.6560 -87.6560 -45.1547 -45.1547 -21.7099 -21.7099 -21.0631 -21.0631 -21.0354 -21.0354 4.2886 4.2886 10.5707 10.5707 10.6254 10.6254 13.5641 13.5641 13.7869 13.7869 14.1315 14.1315 16.9399 16.9399 k = 0.0987 0.0987-0.0000 ( 2097 PWs) bands (ev): -87.6560 -87.6560 -45.1556 -45.1556 -21.7076 -21.7076 -21.0592 -21.0592 -21.0348 -21.0348 4.2423 4.2423 10.5669 10.5669 10.6168 10.6168 13.6366 13.6366 13.8303 13.8303 14.1463 14.1463 16.9829 16.9829 k = 0.0921 0.0921-0.0000 ( 2099 PWs) bands (ev): -87.6560 -87.6560 -45.1565 -45.1565 -21.7054 -21.7054 -21.0555 -21.0555 -21.0341 -21.0341 4.1989 4.1989 10.5633 10.5633 10.6082 10.6082 13.7068 13.7068 13.8735 13.8735 14.1603 14.1603 17.0243 17.0243 k = 0.0855 0.0855-0.0000 ( 2099 PWs) bands (ev): -87.6560 -87.6560 -45.1573 -45.1573 -21.7034 -21.7034 -21.0520 -21.0520 -21.0335 -21.0335 4.1584 4.1584 10.5599 10.5599 10.5998 10.5998 13.7743 13.7743 13.9162 13.9162 14.1735 14.1735 17.0639 17.0639 k = 0.0789 0.0789-0.0000 ( 2099 PWs) bands (ev): -87.6560 -87.6560 -45.1581 -45.1581 -21.7015 -21.7015 -21.0487 -21.0487 -21.0329 -21.0329 4.1207 4.1207 10.5568 10.5568 10.5917 10.5917 13.8389 13.8389 13.9581 13.9581 14.1859 14.1859 17.1014 17.1014 k = 0.0724 0.0724-0.0000 ( 2097 PWs) bands (ev): -87.6560 -87.6560 -45.1588 -45.1588 -21.6997 -21.6997 -21.0456 -21.0456 -21.0324 -21.0324 4.0859 4.0859 10.5540 10.5540 10.5839 10.5839 13.9000 13.9000 13.9989 13.9989 14.1974 14.1974 17.1367 17.1367 k = 0.0658 0.0658-0.0000 ( 2101 PWs) bands (ev): -87.6560 -87.6560 -45.1594 -45.1594 -21.6981 -21.6981 -21.0428 -21.0428 -21.0318 -21.0318 4.0541 4.0541 10.5513 10.5513 10.5766 10.5766 13.9573 13.9573 14.0382 14.0382 14.2081 14.2081 17.1697 17.1697 k = 0.0592 0.0592-0.0000 ( 2105 PWs) bands (ev): -87.6560 -87.6560 -45.1600 -45.1600 -21.6966 -21.6966 -21.0403 -21.0403 -21.0314 -21.0314 4.0252 4.0252 10.5490 10.5490 10.5698 10.5698 14.0104 14.0104 14.0757 14.0757 14.2179 14.2179 17.2000 17.2000 k = 0.0526 0.0526-0.0000 ( 2105 PWs) bands (ev): -87.6560 -87.6560 -45.1605 -45.1605 -21.6953 -21.6953 -21.0380 -21.0380 -21.0309 -21.0309 3.9993 3.9993 10.5468 10.5468 10.5636 10.5636 14.0589 14.0589 14.1109 14.1109 14.2269 14.2269 17.2276 17.2276 k = 0.0461 0.0461-0.0000 ( 2105 PWs) bands (ev): -87.6560 -87.6560 -45.1610 -45.1610 -21.6942 -21.6942 -21.0360 -21.0360 -21.0305 -21.0305 3.9764 3.9764 10.5449 10.5449 10.5579 10.5579 14.1025 14.1025 14.1433 14.1433 14.2351 14.2351 17.2520 17.2520 k = 0.0395 0.0395-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1614 -45.1614 -21.6932 -21.6932 -21.0342 -21.0342 -21.0302 -21.0302 3.9566 3.9566 10.5433 10.5433 10.5530 10.5530 14.1406 14.1406 14.1725 14.1725 14.2426 14.2426 17.2732 17.2732 k = 0.0329 0.0329-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1617 -45.1617 -21.6923 -21.6923 -21.0327 -21.0327 -21.0299 -21.0299 3.9397 3.9397 10.5419 10.5419 10.5487 10.5487 14.1731 14.1731 14.1977 14.1977 14.2498 14.2498 17.2907 17.2907 k = 0.0263 0.0263-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1620 -45.1620 -21.6916 -21.6916 -21.0314 -21.0314 -21.0297 -21.0297 3.9259 3.9259 10.5408 10.5408 10.5452 10.5452 14.1997 14.1997 14.2180 14.2180 14.2571 14.2571 17.3037 17.3037 k = 0.0197 0.0197-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1622 -45.1622 -21.6911 -21.6911 -21.0305 -21.0305 -21.0295 -21.0295 3.9152 3.9152 10.5399 10.5399 10.5424 10.5424 14.2203 14.2203 14.2324 14.2324 14.2649 14.2649 17.3110 17.3110 k = 0.0132 0.0132-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1624 -45.1624 -21.6907 -21.6907 -21.0298 -21.0298 -21.0293 -21.0293 3.9075 3.9075 10.5393 10.5393 10.5404 10.5404 14.2350 14.2350 14.2410 14.2410 14.2726 14.2726 17.3122 17.3122 k = 0.0066 0.0066-0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1625 -45.1625 -21.6904 -21.6904 -21.0294 -21.0294 -21.0293 -21.0293 3.9029 3.9029 10.5389 10.5389 10.5392 10.5392 14.2437 14.2437 14.2453 14.2453 14.2782 14.2782 17.3101 17.3101 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1625 -45.1625 -21.6904 -21.6904 -21.0292 -21.0292 -21.0292 -21.0292 3.9014 3.9014 10.5388 10.5388 10.5388 10.5388 14.2466 14.2466 14.2466 14.2466 14.2803 14.2803 17.3089 17.3089 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1625 -45.1625 -21.6904 -21.6904 -21.0292 -21.0292 -21.0292 -21.0292 3.9014 3.9014 10.5388 10.5388 10.5388 10.5388 14.2466 14.2466 14.2466 14.2466 14.2803 14.2803 17.3089 17.3089 k = 0.0054 0.0054 0.0054 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1625 -45.1625 -21.6904 -21.6904 -21.0293 -21.0293 -21.0293 -21.0293 3.9029 3.9029 10.5390 10.5390 10.5391 10.5391 14.2438 14.2438 14.2452 14.2452 14.2782 14.2782 17.3102 17.3102 k = 0.0108 0.0108 0.0108 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1624 -45.1624 -21.6907 -21.6907 -21.0296 -21.0296 -21.0295 -21.0295 3.9075 3.9075 10.5398 10.5398 10.5399 10.5399 14.2351 14.2351 14.2411 14.2411 14.2723 14.2723 17.3137 17.3137 k = 0.0161 0.0161 0.0161 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1622 -45.1622 -21.6911 -21.6911 -21.0300 -21.0300 -21.0299 -21.0299 3.9152 3.9152 10.5411 10.5411 10.5412 10.5412 14.2201 14.2201 14.2341 14.2341 14.2632 14.2632 17.3180 17.3180 k = 0.0215 0.0215 0.0215 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1620 -45.1620 -21.6916 -21.6916 -21.0306 -21.0306 -21.0305 -21.0305 3.9260 3.9260 10.5430 10.5430 10.5431 10.5431 14.1985 14.1985 14.2244 14.2244 14.2514 14.2514 17.3223 17.3223 k = 0.0269 0.0269 0.0269 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1617 -45.1617 -21.6923 -21.6923 -21.0314 -21.0314 -21.0312 -21.0312 3.9398 3.9398 10.5453 10.5453 10.5455 10.5455 14.1705 14.1705 14.2119 14.2119 14.2373 14.2373 17.3264 17.3264 k = 0.0323 0.0323 0.0323 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1614 -45.1614 -21.6931 -21.6931 -21.0324 -21.0324 -21.0320 -21.0320 3.9567 3.9567 10.5482 10.5482 10.5484 10.5484 14.1366 14.1366 14.1968 14.1968 14.2207 14.2207 17.3305 17.3305 k = 0.0376 0.0376 0.0376 ( 2103 PWs) bands (ev): -87.6560 -87.6560 -45.1610 -45.1610 -21.6942 -21.6942 -21.0335 -21.0335 -21.0330 -21.0330 3.9766 3.9766 10.5516 10.5516 10.5519 10.5519 14.0974 14.0974 14.1789 14.1789 14.2017 14.2017 17.3347 17.3347 k = 0.0430 0.0430 0.0430 ( 2106 PWs) bands (ev): -87.6560 -87.6560 -45.1605 -45.1605 -21.6953 -21.6953 -21.0348 -21.0348 -21.0342 -21.0342 3.9995 3.9995 10.5555 10.5555 10.5559 10.5559 14.0535 14.0535 14.1584 14.1584 14.1801 14.1801 17.3392 17.3392 k = 0.0484 0.0484 0.0484 ( 2106 PWs) bands (ev): -87.6560 -87.6560 -45.1600 -45.1600 -21.6966 -21.6966 -21.0363 -21.0363 -21.0355 -21.0355 4.0255 4.0255 10.5599 10.5599 10.5604 10.5604 14.0056 14.0056 14.1353 14.1353 14.1559 14.1559 17.3439 17.3439 k = 0.0538 0.0538 0.0538 ( 2106 PWs) bands (ev): -87.6560 -87.6560 -45.1594 -45.1594 -21.6981 -21.6981 -21.0380 -21.0380 -21.0369 -21.0369 4.0545 4.0545 10.5648 10.5648 10.5654 10.5654 13.9542 13.9542 14.1096 14.1096 14.1293 14.1293 17.3491 17.3491 k = 0.0591 0.0591 0.0591 ( 2094 PWs) bands (ev): -87.6560 -87.6560 -45.1587 -45.1587 -21.6996 -21.6996 -21.0398 -21.0398 -21.0385 -21.0385 4.0864 4.0864 10.5703 10.5703 10.5710 10.5710 13.8999 13.8999 14.0815 14.0815 14.1001 14.1001 17.3545 17.3545 k = 0.0645 0.0645 0.0645 ( 2094 PWs) bands (ev): -87.6560 -87.6560 -45.1580 -45.1580 -21.7014 -21.7014 -21.0417 -21.0417 -21.0402 -21.0402 4.1213 4.1213 10.5762 10.5762 10.5770 10.5770 13.8431 13.8431 14.0509 14.0509 14.0685 14.0685 17.3603 17.3603 k = 0.0699 0.0699 0.0699 ( 2094 PWs) bands (ev): -87.6560 -87.6560 -45.1573 -45.1573 -21.7033 -21.7033 -21.0438 -21.0438 -21.0421 -21.0421 4.1591 4.1591 10.5827 10.5827 10.5836 10.5836 13.7843 13.7843 14.0180 14.0180 14.0345 14.0345 17.3665 17.3665 k = 0.0753 0.0753 0.0753 ( 2094 PWs) bands (ev): -87.6560 -87.6560 -45.1564 -45.1564 -21.7053 -21.7053 -21.0461 -21.0461 -21.0441 -21.0441 4.1998 4.1998 10.5896 10.5896 10.5906 10.5906 13.7240 13.7240 13.9828 13.9828 13.9983 13.9983 17.3729 17.3729 k = 0.0806 0.0806 0.0806 ( 2100 PWs) bands (ev): -87.6560 -87.6560 -45.1555 -45.1555 -21.7074 -21.7074 -21.0485 -21.0485 -21.0463 -21.0463 4.2433 4.2433 10.5970 10.5970 10.5981 10.5981 13.6626 13.6626 13.9454 13.9454 13.9598 13.9598 17.3797 17.3797 k = 0.0860 0.0860 0.0860 ( 2094 PWs) bands (ev): -87.6560 -87.6560 -45.1546 -45.1546 -21.7097 -21.7097 -21.0511 -21.0511 -21.0485 -21.0485 4.2897 4.2897 10.6048 10.6048 10.6061 10.6061 13.6004 13.6004 13.9059 13.9059 13.9192 13.9192 17.3868 17.3868 k = 0.0914 0.0914 0.0914 ( 2088 PWs) bands (ev): -87.6559 -87.6559 -45.1536 -45.1536 -21.7121 -21.7121 -21.0538 -21.0538 -21.0509 -21.0509 4.3389 4.3389 10.6130 10.6130 10.6145 10.6145 13.5377 13.5377 13.8645 13.8645 13.8767 13.8767 17.3941 17.3941 k = 0.0968 0.0968 0.0968 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1526 -45.1526 -21.7146 -21.7146 -21.0566 -21.0566 -21.0535 -21.0535 4.3908 4.3908 10.6216 10.6216 10.6232 10.6232 13.4750 13.4750 13.8212 13.8212 13.8323 13.8323 17.4018 17.4018 k = 0.1022 0.1022 0.1022 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1515 -45.1515 -21.7172 -21.7172 -21.0596 -21.0596 -21.0561 -21.0561 4.4455 4.4455 10.6306 10.6306 10.6323 10.6323 13.4124 13.4124 13.7762 13.7762 13.7861 13.7861 17.4097 17.4097 k = 0.1075 0.1075 0.1075 ( 2097 PWs) bands (ev): -87.6559 -87.6559 -45.1503 -45.1503 -21.7200 -21.7200 -21.0626 -21.0626 -21.0589 -21.0589 4.5028 4.5028 10.6399 10.6399 10.6418 10.6418 13.3503 13.3503 13.7295 13.7295 13.7384 13.7384 17.4178 17.4178 k = 0.1129 0.1129 0.1129 ( 2097 PWs) bands (ev): -87.6559 -87.6559 -45.1492 -45.1492 -21.7228 -21.7228 -21.0658 -21.0658 -21.0618 -21.0618 4.5628 4.5628 10.6495 10.6495 10.6514 10.6514 13.2889 13.2889 13.6815 13.6815 13.6892 13.6892 17.4262 17.4262 k = 0.1183 0.1183 0.1183 ( 2097 PWs) bands (ev): -87.6559 -87.6559 -45.1479 -45.1479 -21.7258 -21.7258 -21.0692 -21.0692 -21.0648 -21.0648 4.6253 4.6253 10.6592 10.6592 10.6613 10.6613 13.2284 13.2284 13.6322 13.6322 13.6388 13.6388 17.4348 17.4348 k = 0.1237 0.1237 0.1237 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1466 -45.1466 -21.7289 -21.7289 -21.0726 -21.0726 -21.0679 -21.0679 4.6903 4.6903 10.6691 10.6691 10.6713 10.6713 13.1690 13.1690 13.5818 13.5818 13.5873 13.5873 17.4437 17.4437 k = 0.1290 0.1290 0.1290 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1453 -45.1453 -21.7321 -21.7321 -21.0761 -21.0761 -21.0711 -21.0711 4.7578 4.7578 10.6791 10.6791 10.6814 10.6814 13.1109 13.1109 13.5305 13.5305 13.5349 13.5349 17.4528 17.4528 k = 0.1344 0.1344 0.1344 ( 2103 PWs) bands (ev): -87.6559 -87.6559 -45.1439 -45.1439 -21.7353 -21.7353 -21.0798 -21.0798 -21.0744 -21.0744 4.8276 4.8276 10.6891 10.6891 10.6914 10.6914 13.0544 13.0544 13.4786 13.4786 13.4818 13.4818 17.4621 17.4621 k = 0.1398 0.1398 0.1398 ( 2112 PWs) bands (ev): -87.6559 -87.6559 -45.1425 -45.1425 -21.7387 -21.7387 -21.0835 -21.0835 -21.0778 -21.0778 4.8998 4.8998 10.6988 10.6988 10.7012 10.7012 12.9996 12.9996 13.4261 13.4261 13.4283 13.4283 17.4716 17.4716 k = 0.1452 0.1452 0.1452 ( 2115 PWs) bands (ev): -87.6559 -87.6559 -45.1411 -45.1411 -21.7421 -21.7421 -21.0873 -21.0873 -21.0813 -21.0813 4.9742 4.9742 10.7084 10.7084 10.7108 10.7108 12.9466 12.9466 13.3736 13.3736 13.3746 13.3746 17.4813 17.4813 k = 0.1505 0.1505 0.1505 ( 2115 PWs) bands (ev): -87.6559 -87.6559 -45.1396 -45.1396 -21.7456 -21.7456 -21.0912 -21.0912 -21.0849 -21.0849 5.0507 5.0507 10.7175 10.7175 10.7199 10.7199 12.8956 12.8956 13.3209 13.3209 13.3210 13.3210 17.4912 17.4913 k = 0.1559 0.1559 0.1559 ( 2115 PWs) bands (ev): -87.6559 -87.6559 -45.1380 -45.1380 -21.7492 -21.7492 -21.0951 -21.0951 -21.0885 -21.0885 5.1293 5.1293 10.7260 10.7260 10.7284 10.7284 12.8469 12.8469 13.2677 13.2677 13.2689 13.2689 17.5014 17.5015 k = 0.1613 0.1613 0.1613 ( 2109 PWs) bands (ev): -87.6559 -87.6559 -45.1365 -45.1365 -21.7529 -21.7529 -21.0992 -21.0992 -21.0923 -21.0923 5.2099 5.2099 10.7339 10.7339 10.7362 10.7362 12.8005 12.8005 13.2151 13.2151 13.2174 13.2174 17.5108 17.5108 k = 0.1667 0.1667 0.1667 ( 2106 PWs) bands (ev): -87.6559 -87.6559 -45.1349 -45.1349 -21.7566 -21.7566 -21.1033 -21.1033 -21.0961 -21.0961 5.2924 5.2924 10.7407 10.7407 10.7429 10.7429 12.7565 12.7565 13.1635 13.1635 13.1669 13.1669 17.5202 17.5202 k = 0.1720 0.1720 0.1720 ( 2109 PWs) bands (ev): -87.6558 -87.6558 -45.1333 -45.1333 -21.7604 -21.7604 -21.1074 -21.1074 -21.0999 -21.0999 5.3766 5.3766 10.7465 10.7465 10.7485 10.7485 12.7152 12.7152 13.1132 13.1132 13.1177 13.1177 17.5298 17.5302 k = 0.1774 0.1774 0.1774 ( 2115 PWs) bands (ev): -87.6558 -87.6558 -45.1316 -45.1316 -21.7642 -21.7642 -21.1116 -21.1116 -21.1039 -21.1039 5.4625 5.4625 10.7508 10.7508 10.7526 10.7526 12.6767 12.6767 13.0647 13.0647 13.0703 13.0703 17.5398 17.5399 k = 0.1828 0.1828 0.1828 ( 2115 PWs) bands (ev): -87.6558 -87.6558 -45.1299 -45.1299 -21.7681 -21.7681 -21.1158 -21.1158 -21.1079 -21.1079 5.5500 5.5500 10.7534 10.7534 10.7551 10.7551 12.6412 12.6412 13.0183 13.0183 13.0250 13.0250 17.5498 17.5499 k = 0.1882 0.1882 0.1882 ( 2115 PWs) bands (ev): -87.6558 -87.6558 -45.1282 -45.1282 -21.7720 -21.7720 -21.1201 -21.1201 -21.1119 -21.1119 5.6388 5.6388 10.7541 10.7541 10.7556 10.7556 12.6087 12.6087 12.9743 12.9743 12.9822 12.9822 17.5602 17.5603 k = 0.1935 0.1935 0.1935 ( 2109 PWs) bands (ev): -87.6558 -87.6558 -45.1265 -45.1265 -21.7759 -21.7759 -21.1244 -21.1244 -21.1160 -21.1160 5.7290 5.7290 10.7527 10.7527 10.7538 10.7538 12.5795 12.5795 12.9333 12.9333 12.9423 12.9423 17.5707 17.5707 k = 0.1989 0.1989 0.1989 ( 2109 PWs) bands (ev): -87.6558 -87.6558 -45.1248 -45.1248 -21.7799 -21.7799 -21.1287 -21.1287 -21.1201 -21.1201 5.8203 5.8203 10.7487 10.7487 10.7495 10.7495 12.5536 12.5536 12.8956 12.8956 12.9057 12.9057 17.5815 17.5816 k = 0.2043 0.2043 0.2043 ( 2109 PWs) bands (ev): -87.6558 -87.6558 -45.1230 -45.1230 -21.7840 -21.7840 -21.1331 -21.1331 -21.1243 -21.1243 5.9126 5.9126 10.7419 10.7419 10.7424 10.7424 12.5313 12.5313 12.8616 12.8616 12.8728 12.8728 17.5925 17.5926 k = 0.2097 0.2097 0.2097 ( 2109 PWs) bands (ev): -87.6558 -87.6558 -45.1212 -45.1212 -21.7880 -21.7880 -21.1375 -21.1375 -21.1285 -21.1285 6.0058 6.0058 10.7322 10.7322 10.7323 10.7323 12.5127 12.5127 12.8317 12.8317 12.8439 12.8439 17.6036 17.6037 k = 0.2151 0.2151 0.2151 ( 2109 PWs) bands (ev): -87.6558 -87.6558 -45.1194 -45.1194 -21.7920 -21.7920 -21.1418 -21.1418 -21.1327 -21.1327 6.0996 6.0996 10.7189 10.7189 10.7192 10.7192 12.4979 12.4979 12.8062 12.8062 12.8195 12.8195 17.6150 17.6152 k = 0.2204 0.2204 0.2204 ( 2103 PWs) bands (ev): -87.6558 -87.6558 -45.1176 -45.1176 -21.7961 -21.7961 -21.1462 -21.1462 -21.1369 -21.1369 6.1940 6.1940 10.7020 10.7020 10.7027 10.7027 12.4872 12.4872 12.7855 12.7855 12.7998 12.7998 17.6266 17.6266 k = 0.2258 0.2258 0.2258 ( 2109 PWs) bands (ev): -87.6557 -87.6557 -45.1158 -45.1158 -21.8002 -21.8002 -21.1506 -21.1506 -21.1412 -21.1412 6.2887 6.2887 10.6816 10.6816 10.6827 10.6827 12.4806 12.4806 12.7697 12.7697 12.7850 12.7850 17.6383 17.6383 k = 0.2312 0.2312 0.2312 ( 2109 PWs) bands (ev): -87.6557 -87.6557 -45.1140 -45.1140 -21.8042 -21.8042 -21.1549 -21.1549 -21.1454 -21.1454 6.3835 6.3835 10.6576 10.6576 10.6591 10.6591 12.4784 12.4784 12.7591 12.7591 12.7753 12.7753 17.6502 17.6503 k = 0.2366 0.2366 0.2366 ( 2109 PWs) bands (ev): -87.6557 -87.6557 -45.1122 -45.1122 -21.8083 -21.8083 -21.1593 -21.1593 -21.1497 -21.1497 6.4782 6.4782 10.6299 10.6299 10.6318 10.6318 12.4808 12.4808 12.7537 12.7537 12.7708 12.7708 17.6622 17.6623 k = 0.2419 0.2419 0.2419 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1103 -45.1103 -21.8124 -21.8124 -21.1636 -21.1636 -21.1540 -21.1540 6.5727 6.5727 10.5987 10.5987 10.6009 10.6009 12.4878 12.4878 12.7535 12.7535 12.7715 12.7715 17.6744 17.6744 k = 0.2473 0.2473 0.2473 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.1085 -45.1085 -21.8164 -21.8164 -21.1679 -21.1679 -21.1582 -21.1582 6.6668 6.6668 10.5641 10.5641 10.5666 10.5666 12.4997 12.4997 12.7587 12.7587 12.7775 12.7775 17.6866 17.6868 k = 0.2527 0.2527 0.2527 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.1067 -45.1067 -21.8204 -21.8204 -21.1722 -21.1722 -21.1625 -21.1625 6.7601 6.7601 10.5262 10.5262 10.5291 10.5291 12.5166 12.5166 12.7690 12.7690 12.7885 12.7885 17.6990 17.6990 k = 0.2581 0.2581 0.2581 ( 2112 PWs) bands (ev): -87.6557 -87.6557 -45.1048 -45.1048 -21.8244 -21.8244 -21.1764 -21.1764 -21.1668 -21.1668 6.8526 6.8526 10.4854 10.4854 10.4885 10.4885 12.5388 12.5388 12.7843 12.7843 12.8044 12.8044 17.7115 17.7117 k = 0.2634 0.2634 0.2634 ( 2112 PWs) bands (ev): -87.6557 -87.6557 -45.1030 -45.1030 -21.8284 -21.8284 -21.1806 -21.1806 -21.1710 -21.1710 6.9441 6.9441 10.4418 10.4418 10.4452 10.4452 12.5663 12.5663 12.8045 12.8045 12.8252 12.8252 17.7240 17.7241 k = 0.2688 0.2688 0.2688 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.1012 -45.1012 -21.8324 -21.8324 -21.1847 -21.1847 -21.1752 -21.1752 7.0342 7.0342 10.3957 10.3957 10.3993 10.3993 12.5993 12.5993 12.8293 12.8293 12.8505 12.8505 17.7365 17.7365 k = 0.2742 0.2742 0.2742 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.0994 -45.0994 -21.8363 -21.8363 -21.1888 -21.1888 -21.1794 -21.1794 7.1228 7.1228 10.3475 10.3475 10.3513 10.3513 12.6380 12.6380 12.8586 12.8586 12.8802 12.8802 17.7491 17.7491 k = 0.2796 0.2796 0.2796 ( 2109 PWs) bands (ev): -87.6556 -87.6556 -45.0976 -45.0976 -21.8401 -21.8401 -21.1929 -21.1929 -21.1835 -21.1835 7.2098 7.2098 10.2973 10.2973 10.3013 10.3013 12.6825 12.6825 12.8920 12.8920 12.9140 12.9140 17.7617 17.7618 k = 0.2849 0.2849 0.2849 ( 2109 PWs) bands (ev): -87.6556 -87.6556 -45.0958 -45.0958 -21.8440 -21.8440 -21.1968 -21.1968 -21.1876 -21.1876 7.2948 7.2948 10.2457 10.2457 10.2498 10.2498 12.7329 12.7329 12.9295 12.9295 12.9516 12.9516 17.7743 17.7743 k = 0.2903 0.2903 0.2903 ( 2109 PWs) bands (ev): -87.6556 -87.6556 -45.0940 -45.0940 -21.8477 -21.8477 -21.2008 -21.2008 -21.1917 -21.1917 7.3778 7.3778 10.1927 10.1927 10.1970 10.1970 12.7892 12.7892 12.9707 12.9707 12.9930 12.9930 17.7869 17.7869 k = 0.2957 0.2957 0.2957 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0923 -45.0923 -21.8515 -21.8515 -21.2046 -21.2046 -21.1957 -21.1957 7.4587 7.4587 10.1387 10.1387 10.1431 10.1431 12.8516 12.8516 13.0156 13.0156 13.0377 13.0377 17.7994 17.7994 k = 0.3011 0.3011 0.3011 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0905 -45.0905 -21.8551 -21.8551 -21.2084 -21.2084 -21.1997 -21.1997 7.5371 7.5371 10.0839 10.0839 10.0884 10.0884 12.9200 12.9200 13.0639 13.0639 13.0857 13.0857 17.8119 17.8119 k = 0.3065 0.3065 0.3065 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0888 -45.0888 -21.8587 -21.8587 -21.2121 -21.2121 -21.2036 -21.2036 7.6131 7.6131 10.0287 10.0287 10.0333 10.0333 12.9943 12.9943 13.1155 13.1155 13.1367 13.1367 17.8243 17.8243 k = 0.3118 0.3118 0.3118 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0871 -45.0871 -21.8623 -21.8623 -21.2158 -21.2158 -21.2074 -21.2074 7.6865 7.6865 9.9731 9.9731 9.9778 9.9778 13.0743 13.0743 13.1708 13.1708 13.1905 13.1905 17.8365 17.8365 k = 0.3172 0.3172 0.3172 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0855 -45.0855 -21.8658 -21.8658 -21.2193 -21.2193 -21.2112 -21.2112 7.7573 7.7573 9.9175 9.9175 9.9223 9.9223 13.1588 13.1588 13.2303 13.2303 13.2469 13.2469 17.8487 17.8487 k = 0.3226 0.3226 0.3226 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0838 -45.0838 -21.8692 -21.8692 -21.2228 -21.2228 -21.2149 -21.2149 7.8254 7.8254 9.8620 9.8620 9.8668 9.8668 13.2446 13.2446 13.2973 13.2973 13.3058 13.3058 17.8606 17.8606 k = 0.3280 0.3280 0.3280 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0822 -45.0822 -21.8725 -21.8725 -21.2262 -21.2262 -21.2186 -21.2186 7.8907 7.8907 9.8067 9.8067 9.8117 9.8117 13.3238 13.3238 13.3670 13.3670 13.3794 13.3794 17.8724 17.8724 k = 0.3333 0.3333 0.3333 ( 2100 PWs) bands (ev): -87.6556 -87.6556 -45.0806 -45.0806 -21.8758 -21.8758 -21.2295 -21.2295 -21.2222 -21.2222 7.9532 7.9532 9.7520 9.7520 9.7570 9.7570 13.3947 13.3947 13.4303 13.4303 13.4781 13.4781 17.8812 17.8812 k = 0.3387 0.3387 0.3387 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0791 -45.0791 -21.8789 -21.8789 -21.2327 -21.2327 -21.2257 -21.2257 8.0130 8.0130 9.6978 9.6978 9.7029 9.7029 13.4631 13.4631 13.4956 13.4956 13.5872 13.5872 17.7909 17.7909 k = 0.3441 0.3441 0.3441 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0776 -45.0776 -21.8820 -21.8820 -21.2358 -21.2358 -21.2291 -21.2291 8.0700 8.0700 9.6444 9.6444 9.6496 9.6496 13.5319 13.5319 13.5627 13.5627 13.7036 13.7036 17.6997 17.6997 k = 0.3495 0.3495 0.3495 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0761 -45.0761 -21.8851 -21.8851 -21.2389 -21.2389 -21.2324 -21.2324 8.1243 8.1243 9.5919 9.5919 9.5972 9.5972 13.6017 13.6017 13.6314 13.6314 13.8264 13.8264 17.6081 17.6081 k = 0.3548 0.3548 0.3548 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0746 -45.0746 -21.8880 -21.8880 -21.2418 -21.2418 -21.2357 -21.2357 8.1760 8.1760 9.5404 9.5404 9.5458 9.5458 13.6727 13.6727 13.7016 13.7016 13.9549 13.9549 17.5166 17.5166 k = 0.3602 0.3602 0.3602 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0732 -45.0732 -21.8908 -21.8908 -21.2446 -21.2446 -21.2388 -21.2388 8.2250 8.2250 9.4900 9.4900 9.4955 9.4955 13.7449 13.7449 13.7732 13.7732 14.0889 14.0889 17.4254 17.4254 k = 0.3656 0.3656 0.3656 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0719 -45.0719 -21.8936 -21.8936 -21.2474 -21.2474 -21.2419 -21.2419 8.2715 8.2715 9.4408 9.4408 9.4464 9.4464 13.8183 13.8183 13.8460 13.8460 14.2281 14.2281 17.3350 17.3350 k = 0.3710 0.3710 0.3710 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0705 -45.0705 -21.8962 -21.8962 -21.2500 -21.2500 -21.2449 -21.2449 8.3156 8.3156 9.3930 9.3930 9.3986 9.3986 13.8927 13.8927 13.9198 13.9198 14.3721 14.3721 17.2457 17.2457 k = 0.3763 0.3763 0.3763 ( 2118 PWs) bands (ev): -87.6555 -87.6555 -45.0693 -45.0693 -21.8988 -21.8988 -21.2526 -21.2526 -21.2477 -21.2477 8.3572 8.3572 9.3465 9.3465 9.3522 9.3522 13.9680 13.9680 13.9944 13.9944 14.5207 14.5207 17.1578 17.1578 k = 0.3817 0.3817 0.3817 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0680 -45.0680 -21.9013 -21.9013 -21.2550 -21.2550 -21.2505 -21.2505 8.3966 8.3966 9.3015 9.3015 9.3073 9.3073 14.0439 14.0439 14.0697 14.0697 14.6736 14.6736 17.0716 17.0716 k = 0.3871 0.3871 0.3871 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0668 -45.0668 -21.9036 -21.9036 -21.2573 -21.2573 -21.2531 -21.2531 8.4337 8.4337 9.2581 9.2581 9.2640 9.2640 14.1204 14.1204 14.1455 14.1455 14.8305 14.8305 16.9874 16.9874 k = 0.3925 0.3925 0.3925 ( 2133 PWs) bands (ev): -87.6555 -87.6555 -45.0657 -45.0657 -21.9059 -21.9059 -21.2596 -21.2596 -21.2557 -21.2557 8.4687 8.4687 9.2163 9.2163 9.2222 9.2222 14.1972 14.1972 14.2216 14.2216 14.9911 14.9911 16.9055 16.9055 k = 0.3978 0.3978 0.3978 ( 2133 PWs) bands (ev): -87.6555 -87.6555 -45.0646 -45.0646 -21.9081 -21.9081 -21.2617 -21.2617 -21.2581 -21.2581 8.5016 8.5016 9.1762 9.1762 9.1822 9.1822 14.2742 14.2742 14.2976 14.2976 15.1550 15.1550 16.8261 16.8261 k = 0.4032 0.4032 0.4032 ( 2139 PWs) bands (ev): -87.6555 -87.6555 -45.0635 -45.0635 -21.9101 -21.9101 -21.2637 -21.2637 -21.2605 -21.2605 8.5324 8.5324 9.1378 9.1378 9.1439 9.1439 14.3510 14.3510 14.3735 14.3735 15.3220 15.3220 16.7496 16.7496 k = 0.4086 0.4086 0.4086 ( 2140 PWs) bands (ev): -87.6555 -87.6555 -45.0625 -45.0625 -21.9121 -21.9121 -21.2656 -21.2656 -21.2627 -21.2627 8.5614 8.5614 9.1012 9.1012 9.1074 9.1074 14.4274 14.4274 14.4489 14.4489 15.4915 15.4915 16.6761 16.6761 k = 0.4140 0.4140 0.4140 ( 2140 PWs) bands (ev): -87.6555 -87.6555 -45.0616 -45.0616 -21.9140 -21.9140 -21.2674 -21.2674 -21.2648 -21.2648 8.5884 8.5884 9.0665 9.0665 9.0727 9.0727 14.5032 14.5032 14.5236 14.5236 15.6631 15.6631 16.6061 16.6061 k = 0.4194 0.4194 0.4194 ( 2134 PWs) bands (ev): -87.6555 -87.6555 -45.0607 -45.0607 -21.9157 -21.9157 -21.2691 -21.2691 -21.2668 -21.2668 8.6136 8.6136 9.0336 9.0336 9.0399 9.0399 14.5780 14.5780 14.5972 14.5972 15.8362 15.8362 16.5400 16.5400 k = 0.4247 0.4247 0.4247 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0599 -45.0599 -21.9173 -21.9173 -21.2707 -21.2707 -21.2686 -21.2686 8.6371 8.6371 9.0027 9.0027 9.0091 9.0091 14.6514 14.6514 14.6693 14.6693 16.0094 16.0094 16.4788 16.4788 k = 0.4301 0.4301 0.4301 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0591 -45.0591 -21.9189 -21.9189 -21.2722 -21.2722 -21.2704 -21.2704 8.6588 8.6588 8.9738 8.9738 8.9802 8.9802 14.7232 14.7232 14.7397 14.7397 16.1784 16.1784 16.4265 16.4265 k = 0.4355 0.4355 0.4355 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0583 -45.0583 -21.9203 -21.9203 -21.2735 -21.2735 -21.2720 -21.2720 8.6788 8.6788 8.9469 8.9469 8.9533 8.9533 14.7929 14.7929 14.8079 14.8079 16.3012 16.3012 16.4248 16.4248 k = 0.4409 0.4409 0.4409 ( 2134 PWs) bands (ev): -87.6554 -87.6554 -45.0577 -45.0577 -21.9216 -21.9216 -21.2748 -21.2748 -21.2735 -21.2735 8.6971 8.6971 8.9220 8.9220 8.9285 8.9285 14.8600 14.8600 14.8734 14.8734 16.2873 16.2873 16.5637 16.5637 k = 0.4462 0.4462 0.4462 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0571 -45.0571 -21.9228 -21.9228 -21.2759 -21.2759 -21.2748 -21.2748 8.7137 8.7137 8.8992 8.8992 8.9058 8.9058 14.9240 14.9240 14.9359 14.9359 16.2454 16.2454 16.7337 16.7337 k = 0.4516 0.4516 0.4516 ( 2134 PWs) bands (ev): -87.6554 -87.6554 -45.0565 -45.0565 -21.9239 -21.9239 -21.2770 -21.2770 -21.2761 -21.2761 8.7287 8.7287 8.8784 8.8784 8.8851 8.8851 14.9845 14.9845 14.9947 14.9947 16.2037 16.2037 16.9059 16.9059 k = 0.4570 0.4570 0.4570 ( 2140 PWs) bands (ev): -87.6554 -87.6554 -45.0560 -45.0560 -21.9249 -21.9249 -21.2779 -21.2779 -21.2772 -21.2772 8.7421 8.7421 8.8598 8.8598 8.8666 8.8666 15.0409 15.0409 15.0494 15.0494 16.1652 16.1652 17.0763 17.0763 k = 0.4624 0.4624 0.4624 ( 2140 PWs) bands (ev): -87.6554 -87.6554 -45.0555 -45.0555 -21.9257 -21.9257 -21.2787 -21.2787 -21.2782 -21.2782 8.7539 8.7539 8.8434 8.8434 8.8502 8.8502 15.0926 15.0926 15.0994 15.0994 16.1306 16.1306 17.2425 17.2425 k = 0.4677 0.4677 0.4677 ( 2140 PWs) bands (ev): -87.6554 -87.6554 -45.0551 -45.0551 -21.9265 -21.9265 -21.2794 -21.2794 -21.2790 -21.2790 8.7640 8.7640 8.8291 8.8291 8.8360 8.8360 15.1389 15.1389 15.1442 15.1442 16.1004 16.1004 17.4020 17.4020 k = 0.4731 0.4731 0.4731 ( 2161 PWs) bands (ev): -87.6554 -87.6554 -45.0548 -45.0548 -21.9271 -21.9271 -21.2800 -21.2800 -21.2798 -21.2798 8.7726 8.7726 8.8169 8.8169 8.8240 8.8240 15.1794 15.1794 15.1832 15.1832 16.0745 16.0745 17.5515 17.5515 k = 0.4785 0.4785 0.4785 ( 2170 PWs) bands (ev): -87.6554 -87.6554 -45.0545 -45.0545 -21.9276 -21.9276 -21.2805 -21.2805 -21.2804 -21.2804 8.7794 8.7794 8.8070 8.8070 8.8143 8.8143 15.2134 15.2134 15.2160 15.2160 16.0532 16.0532 17.6858 17.6858 k = 0.4839 0.4839 0.4839 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0543 -45.0543 -21.9280 -21.9280 -21.2809 -21.2809 -21.2808 -21.2808 8.7845 8.7845 8.7993 8.7993 8.8070 8.8070 15.2405 15.2405 15.2420 15.2420 16.0366 16.0366 17.7962 17.7962 k = 0.4892 0.4892 0.4892 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0542 -45.0542 -21.9283 -21.9283 -21.2812 -21.2812 -21.2812 -21.2812 8.7877 8.7877 8.7937 8.7937 8.8022 8.8022 15.2601 15.2601 15.2608 15.2608 16.0247 16.0247 17.8687 17.8687 k = 0.4946 0.4946 0.4946 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0541 -45.0541 -21.9285 -21.9285 -21.2814 -21.2814 -21.2814 -21.2814 8.7891 8.7891 8.7904 8.7904 8.7999 8.7999 15.2721 15.2721 15.2723 15.2723 16.0175 16.0175 17.8993 17.8994 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0541 -45.0541 -21.9285 -21.9285 -21.2814 -21.2814 -21.2814 -21.2814 8.7893 8.7893 8.7893 8.7893 8.7993 8.7993 15.2761 15.2761 15.2761 15.2761 16.0151 16.0151 17.9065 17.9065 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0541 -45.0541 -21.9285 -21.9285 -21.2814 -21.2814 -21.2814 -21.2814 8.7893 8.7893 8.7893 8.7893 8.7993 8.7993 15.2761 15.2761 15.2761 15.2761 16.0151 16.0151 17.9065 17.9065 k = 0.4934 0.5000 0.4934 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0541 -45.0541 -21.9285 -21.9285 -21.2814 -21.2814 -21.2813 -21.2813 8.7891 8.7891 8.7904 8.7904 8.7999 8.7999 15.2703 15.2703 15.2741 15.2741 16.0175 16.0175 17.8995 17.8995 k = 0.4868 0.5000 0.4868 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0542 -45.0542 -21.9283 -21.9283 -21.2814 -21.2814 -21.2810 -21.2810 8.7877 8.7877 8.7937 8.7937 8.8022 8.8022 15.2530 15.2530 15.2681 15.2681 16.0247 16.0247 17.8731 17.8731 k = 0.4803 0.5000 0.4803 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0543 -45.0543 -21.9280 -21.9280 -21.2813 -21.2813 -21.2804 -21.2804 8.7845 8.7845 8.7992 8.7992 8.8070 8.8070 15.2247 15.2247 15.2580 15.2580 16.0366 16.0366 17.8213 17.8213 k = 0.4737 0.5000 0.4737 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0545 -45.0545 -21.9276 -21.9276 -21.2813 -21.2813 -21.2796 -21.2796 8.7794 8.7794 8.8069 8.8069 8.8144 8.8144 15.1863 15.1863 15.2436 15.2436 16.0532 16.0532 17.7468 17.7468 k = 0.4671 0.5000 0.4671 ( 2158 PWs) bands (ev): -87.6554 -87.6554 -45.0548 -45.0548 -21.9271 -21.9271 -21.2812 -21.2812 -21.2786 -21.2786 8.7727 8.7727 8.8168 8.8168 8.8240 8.8240 15.1388 15.1388 15.2248 15.2248 16.0744 16.0744 17.6559 17.6559 k = 0.4605 0.5000 0.4605 ( 2150 PWs) bands (ev): -87.6554 -87.6554 -45.0551 -45.0551 -21.9265 -21.9265 -21.2811 -21.2811 -21.2774 -21.2774 8.7644 8.7644 8.8288 8.8288 8.8360 8.8360 15.0833 15.0833 15.2012 15.2012 16.1003 16.1003 17.5539 17.5539 k = 0.4539 0.5000 0.4539 ( 2138 PWs) bands (ev): -87.6554 -87.6554 -45.0555 -45.0555 -21.9257 -21.9257 -21.2809 -21.2809 -21.2760 -21.2760 8.7546 8.7546 8.8429 8.8429 8.8500 8.8500 15.0209 15.0209 15.1725 15.1725 16.1306 16.1306 17.4451 17.4451 k = 0.4474 0.5000 0.4474 ( 2134 PWs) bands (ev): -87.6554 -87.6554 -45.0560 -45.0560 -21.9249 -21.9249 -21.2808 -21.2808 -21.2743 -21.2743 8.7435 8.7435 8.8591 8.8591 8.8662 8.8662 14.9526 14.9526 15.1385 15.1385 16.1653 16.1653 17.3328 17.3328 k = 0.4408 0.5000 0.4408 ( 2126 PWs) bands (ev): -87.6554 -87.6554 -45.0565 -45.0565 -21.9240 -21.9240 -21.2806 -21.2806 -21.2725 -21.2725 8.7311 8.7311 8.8772 8.8772 8.8843 8.8843 14.8794 14.8794 15.0986 15.0986 16.2044 16.2044 17.2196 17.2196 k = 0.4342 0.5000 0.4342 ( 2130 PWs) bands (ev): -87.6554 -87.6554 -45.0570 -45.0570 -21.9229 -21.9229 -21.2804 -21.2804 -21.2704 -21.2704 8.7175 8.7175 8.8972 8.8972 8.9046 8.9046 14.8023 14.8023 15.0526 15.0526 16.2475 16.2475 17.1075 17.1075 k = 0.4276 0.5000 0.4276 ( 2126 PWs) bands (ev): -87.6554 -87.6554 -45.0576 -45.0576 -21.9218 -21.9218 -21.2802 -21.2802 -21.2681 -21.2681 8.7028 8.7028 8.9189 8.9189 8.9268 8.9268 14.7219 14.7219 15.0002 15.0002 16.2946 16.2946 16.9982 16.9982 k = 0.4211 0.5000 0.4211 ( 2126 PWs) bands (ev): -87.6554 -87.6554 -45.0583 -45.0583 -21.9205 -21.9205 -21.2799 -21.2799 -21.2656 -21.2656 8.6870 8.6870 8.9421 8.9421 8.9512 8.9512 14.6389 14.6389 14.9410 14.9410 16.3453 16.3453 16.8925 16.8925 k = 0.4145 0.5000 0.4145 ( 2130 PWs) bands (ev): -87.6554 -87.6554 -45.0590 -45.0590 -21.9192 -21.9192 -21.2796 -21.2796 -21.2629 -21.2629 8.6702 8.6702 8.9665 8.9665 8.9778 8.9778 14.5540 14.5540 14.8751 14.8751 16.3989 16.3989 16.7901 16.7901 k = 0.4079 0.5000 0.4079 ( 2134 PWs) bands (ev): -87.6554 -87.6554 -45.0598 -45.0598 -21.9178 -21.9178 -21.2793 -21.2793 -21.2600 -21.2600 8.6526 8.6526 8.9919 8.9919 9.0065 9.0065 14.4675 14.4675 14.8024 14.8024 16.4530 16.4530 16.6895 16.6895 k = 0.4013 0.5000 0.4013 ( 2130 PWs) bands (ev): -87.6555 -87.6555 -45.0606 -45.0606 -21.9162 -21.9162 -21.2789 -21.2789 -21.2569 -21.2569 8.6342 8.6342 9.0182 9.0182 9.0374 9.0374 14.3800 14.3800 14.7234 14.7234 16.4905 16.4905 16.6027 16.6027 k = 0.3947 0.5000 0.3947 ( 2130 PWs) bands (ev): -87.6555 -87.6555 -45.0615 -45.0615 -21.9146 -21.9146 -21.2785 -21.2785 -21.2537 -21.2537 8.6152 8.6152 9.0450 9.0450 9.0704 9.0704 14.2918 14.2918 14.6384 14.6384 16.4322 16.4322 16.5535 16.5535 k = 0.3882 0.5000 0.3882 ( 2130 PWs) bands (ev): -87.6555 -87.6555 -45.0624 -45.0624 -21.9130 -21.9130 -21.2781 -21.2781 -21.2502 -21.2502 8.5955 8.5955 9.0723 9.0723 9.1055 9.1055 14.2032 14.2032 14.5483 14.5483 16.3242 16.3242 16.4813 16.4813 k = 0.3816 0.5000 0.3816 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0634 -45.0634 -21.9112 -21.9112 -21.2776 -21.2776 -21.2466 -21.2466 8.5754 8.5754 9.0997 9.0997 9.1426 9.1426 14.1145 14.1145 14.4539 14.4539 16.2099 16.2099 16.4156 16.4156 k = 0.3750 0.5000 0.3750 ( 2136 PWs) bands (ev): -87.6555 -87.6555 -45.0644 -45.0644 -21.9094 -21.9094 -21.2771 -21.2771 -21.2427 -21.2427 8.5548 8.5548 9.1270 9.1270 9.1817 9.1817 14.0258 14.0258 14.3561 14.3561 16.0945 16.0945 16.3563 16.3563 k = 0.3684 0.5000 0.3684 ( 2132 PWs) bands (ev): -87.6555 -87.6555 -45.0654 -45.0654 -21.9076 -21.9076 -21.2765 -21.2765 -21.2387 -21.2387 8.5339 8.5339 9.1537 9.1537 9.2227 9.2227 13.9375 13.9375 14.2562 14.2562 15.9793 15.9793 16.3027 16.3027 k = 0.3618 0.5000 0.3618 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0665 -45.0665 -21.9056 -21.9056 -21.2759 -21.2759 -21.2346 -21.2346 8.5128 8.5128 9.1795 9.1795 9.2657 9.2657 13.8496 13.8496 14.1551 14.1551 15.8647 15.8647 16.2543 16.2543 k = 0.3553 0.5000 0.3553 ( 2110 PWs) bands (ev): -87.6555 -87.6555 -45.0677 -45.0677 -21.9036 -21.9036 -21.2752 -21.2752 -21.2302 -21.2302 8.4916 8.4916 9.2041 9.2041 9.3105 9.3105 13.7623 13.7623 14.0540 14.0540 15.7510 15.7510 16.2103 16.2103 k = 0.3487 0.5000 0.3487 ( 2118 PWs) bands (ev): -87.6555 -87.6555 -45.0688 -45.0688 -21.9016 -21.9016 -21.2745 -21.2745 -21.2258 -21.2258 8.4702 8.4702 9.2270 9.2270 9.3572 9.3572 13.6758 13.6758 13.9539 13.9539 15.6383 15.6383 16.1703 16.1703 k = 0.3421 0.5000 0.3421 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0700 -45.0700 -21.8995 -21.8995 -21.2737 -21.2737 -21.2211 -21.2211 8.4489 8.4489 9.2478 9.2478 9.4057 9.4057 13.5901 13.5901 13.8561 13.8561 15.5267 15.5267 16.1338 16.1338 k = 0.3355 0.5000 0.3355 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0713 -45.0713 -21.8974 -21.8974 -21.2729 -21.2729 -21.2164 -21.2164 8.4276 8.4276 9.2659 9.2659 9.4560 9.4560 13.5054 13.5054 13.7613 13.7613 15.4164 15.4164 16.1002 16.1002 k = 0.3289 0.5000 0.3289 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0726 -45.0726 -21.8953 -21.8953 -21.2720 -21.2720 -21.2115 -21.2115 8.4065 8.4065 9.2809 9.2809 9.5080 9.5080 13.4218 13.4218 13.6707 13.6707 15.3073 15.3073 16.0692 16.0692 k = 0.3224 0.5000 0.3224 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0739 -45.0739 -21.8931 -21.8931 -21.2711 -21.2711 -21.2065 -21.2065 8.3856 8.3856 9.2923 9.2923 9.5617 9.5617 13.3393 13.3393 13.5850 13.5850 15.1996 15.1996 16.0405 16.0405 k = 0.3158 0.5000 0.3158 ( 2124 PWs) bands (ev): -87.6555 -87.6555 -45.0752 -45.0752 -21.8910 -21.8910 -21.2700 -21.2700 -21.2013 -21.2013 8.3650 8.3650 9.2997 9.2997 9.6170 9.6170 13.2580 13.2580 13.5052 13.5052 15.0932 15.0932 16.0138 16.0138 k = 0.3092 0.5000 0.3092 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0765 -45.0765 -21.8888 -21.8888 -21.2690 -21.2690 -21.1961 -21.1961 8.3447 8.3447 9.3024 9.3024 9.6739 9.6739 13.1780 13.1780 13.4318 13.4318 14.9883 14.9883 15.9888 15.9888 k = 0.3026 0.5000 0.3026 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0779 -45.0779 -21.8866 -21.8866 -21.2678 -21.2678 -21.1907 -21.1907 8.3247 8.3247 9.3002 9.3002 9.7323 9.7323 13.0993 13.0993 13.3657 13.3657 14.8847 14.8847 15.9652 15.9652 k = 0.2961 0.5000 0.2961 ( 2128 PWs) bands (ev): -87.6556 -87.6556 -45.0793 -45.0793 -21.8844 -21.8844 -21.2666 -21.2666 -21.1852 -21.1852 8.3052 8.3052 9.2926 9.2926 9.7922 9.7922 13.0220 13.0220 13.3073 13.3073 14.7827 14.7827 15.9430 15.9430 k = 0.2895 0.5000 0.2895 ( 2116 PWs) bands (ev): -87.6556 -87.6556 -45.0807 -45.0807 -21.8822 -21.8822 -21.2654 -21.2654 -21.1797 -21.1797 8.2862 8.2862 9.2794 9.2794 9.8535 9.8535 12.9461 12.9461 13.2570 13.2570 14.6822 14.6822 15.9220 15.9220 k = 0.2829 0.5000 0.2829 ( 2116 PWs) bands (ev): -87.6556 -87.6556 -45.0822 -45.0822 -21.8800 -21.8800 -21.2640 -21.2640 -21.1741 -21.1741 8.2677 8.2677 9.2604 9.2604 9.9162 9.9162 12.8717 12.8717 13.2153 13.2153 14.5832 14.5832 15.9021 15.9021 k = 0.2763 0.5000 0.2763 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0836 -45.0836 -21.8778 -21.8778 -21.2626 -21.2626 -21.1684 -21.1684 8.2498 8.2498 9.2355 9.2355 9.9801 9.9801 12.7987 12.7987 13.1823 13.1823 14.4858 14.4858 15.8831 15.8831 k = 0.2697 0.5000 0.2697 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0851 -45.0851 -21.8757 -21.8757 -21.2612 -21.2612 -21.1627 -21.1627 8.2324 8.2324 9.2046 9.2046 10.0452 10.0452 12.7272 12.7272 13.1579 13.1579 14.3900 14.3900 15.8650 15.8650 k = 0.2632 0.5000 0.2632 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0865 -45.0865 -21.8735 -21.8735 -21.2596 -21.2596 -21.1569 -21.1569 8.2157 8.2157 9.1680 9.1680 10.1114 10.1114 12.6572 12.6572 13.1422 13.1422 14.2958 14.2958 15.8477 15.8477 k = 0.2566 0.5000 0.2566 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0880 -45.0880 -21.8714 -21.8714 -21.2580 -21.2580 -21.1510 -21.1510 8.1996 8.1996 9.1258 9.1258 10.1787 10.1787 12.5888 12.5888 13.1348 13.1348 14.2033 14.2033 15.8312 15.8312 k = 0.2500 0.5000 0.2500 ( 2104 PWs) bands (ev): -87.6556 -87.6556 -45.0895 -45.0895 -21.8693 -21.8693 -21.2564 -21.2564 -21.1452 -21.1452 8.1841 8.1841 9.0784 9.0784 10.2469 10.2469 12.5219 12.5219 13.1354 13.1354 14.1124 14.1124 15.8154 15.8154 k = 0.2434 0.5000 0.2434 ( 2114 PWs) bands (ev): -87.6556 -87.6556 -45.0909 -45.0909 -21.8673 -21.8673 -21.2547 -21.2547 -21.1393 -21.1393 8.1693 8.1693 9.0262 9.0262 10.3161 10.3161 12.4566 12.4566 13.1436 13.1436 14.0233 14.0233 15.8002 15.8002 k = 0.2368 0.5000 0.2368 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0924 -45.0924 -21.8653 -21.8653 -21.2529 -21.2529 -21.1334 -21.1334 8.1552 8.1552 8.9697 8.9697 10.3859 10.3859 12.3930 12.3930 13.1589 13.1589 13.9359 13.9359 15.7857 15.7857 k = 0.2303 0.5000 0.2303 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0939 -45.0939 -21.8634 -21.8634 -21.2511 -21.2511 -21.1275 -21.1275 8.1419 8.1419 8.9094 8.9094 10.4565 10.4565 12.3309 12.3309 13.1806 13.1806 13.8503 13.8503 15.7719 15.7719 k = 0.2237 0.5000 0.2237 ( 2118 PWs) bands (ev): -87.6556 -87.6556 -45.0953 -45.0953 -21.8615 -21.8615 -21.2493 -21.2493 -21.1216 -21.1216 8.1292 8.1292 8.8457 8.8457 10.5276 10.5276 12.2705 12.2705 13.2081 13.2081 13.7665 13.7665 15.7587 15.7587 k = 0.2171 0.5000 0.2171 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.0968 -45.0968 -21.8596 -21.8596 -21.2474 -21.2474 -21.1157 -21.1157 8.1172 8.1172 8.7793 8.7793 10.5992 10.5992 12.2118 12.2118 13.2409 13.2409 13.6846 13.6846 15.7461 15.7461 k = 0.2105 0.5000 0.2105 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.0982 -45.0982 -21.8578 -21.8578 -21.2454 -21.2454 -21.1099 -21.1099 8.1059 8.1059 8.7107 8.7107 10.6711 10.6711 12.1548 12.1548 13.2783 13.2783 13.6045 13.6045 15.7341 15.7341 k = 0.2039 0.5000 0.2039 ( 2118 PWs) bands (ev): -87.6557 -87.6557 -45.0996 -45.0996 -21.8560 -21.8560 -21.2435 -21.2435 -21.1041 -21.1041 8.0954 8.0954 8.6403 8.6403 10.7432 10.7432 12.0994 12.0994 13.3195 13.3195 13.5265 13.5265 15.7228 15.7228 k = 0.1974 0.5000 0.1974 ( 2114 PWs) bands (ev): -87.6557 -87.6557 -45.1010 -45.1010 -21.8543 -21.8543 -21.2415 -21.2415 -21.0984 -21.0984 8.0855 8.0855 8.5686 8.5686 10.8154 10.8154 12.0457 12.0457 13.3634 13.3634 13.4512 13.4512 15.7121 15.7121 k = 0.1908 0.5000 0.1908 ( 2114 PWs) bands (ev): -87.6557 -87.6557 -45.1024 -45.1024 -21.8527 -21.8527 -21.2394 -21.2394 -21.0927 -21.0927 8.0763 8.0763 8.4962 8.4962 10.8876 10.8876 11.9937 11.9937 13.3717 13.3717 13.4160 13.4160 15.7020 15.7020 k = 0.1842 0.5000 0.1842 ( 2114 PWs) bands (ev): -87.6557 -87.6557 -45.1038 -45.1038 -21.8511 -21.8511 -21.2374 -21.2374 -21.0871 -21.0871 8.0678 8.0678 8.4234 8.4234 10.9596 10.9596 11.9435 11.9435 13.3019 13.3019 13.4634 13.4634 15.6926 15.6926 k = 0.1776 0.5000 0.1776 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1051 -45.1051 -21.8496 -21.8496 -21.2353 -21.2353 -21.0815 -21.0815 8.0600 8.0600 8.3507 8.3507 11.0313 11.0313 11.8949 11.8949 13.2320 13.2320 13.5146 13.5146 15.6838 15.6838 k = 0.1711 0.5000 0.1711 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1065 -45.1065 -21.8482 -21.8482 -21.2332 -21.2332 -21.0761 -21.0761 8.0528 8.0528 8.2784 8.2784 11.1025 11.1025 11.8481 11.8481 13.1638 13.1638 13.5672 13.5672 15.6757 15.6757 k = 0.1645 0.5000 0.1645 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1078 -45.1078 -21.8468 -21.8468 -21.2312 -21.2312 -21.0708 -21.0708 8.0461 8.0461 8.2068 8.2068 11.1731 11.1731 11.8031 11.8031 13.0978 13.0978 13.6207 13.6207 15.6683 15.6683 k = 0.1579 0.5000 0.1579 ( 2106 PWs) bands (ev): -87.6557 -87.6557 -45.1090 -45.1090 -21.8455 -21.8455 -21.2291 -21.2291 -21.0656 -21.0656 8.0399 8.0399 8.1364 8.1364 11.2428 11.2428 11.7598 11.7598 13.0338 13.0338 13.6745 13.6745 15.6616 15.6616 k = 0.1513 0.5000 0.1513 ( 2110 PWs) bands (ev): -87.6557 -87.6557 -45.1102 -45.1102 -21.8442 -21.8442 -21.2270 -21.2270 -21.0605 -21.0605 8.0333 8.0333 8.0684 8.0684 11.3117 11.3117 11.7182 11.7182 12.9720 12.9720 13.7282 13.7282 15.6556 15.6556 k = 0.1447 0.5000 0.1447 ( 2114 PWs) bands (ev): -87.6557 -87.6557 -45.1114 -45.1114 -21.8430 -21.8430 -21.2250 -21.2250 -21.0555 -21.0555 7.9966 7.9966 8.0325 8.0325 11.3793 11.3793 11.6784 11.6784 12.9124 12.9124 13.7814 13.7814 15.6504 15.6504 k = 0.1382 0.5000 0.1382 ( 2110 PWs) bands (ev): -87.6557 -87.6557 -45.1126 -45.1126 -21.8419 -21.8419 -21.2230 -21.2230 -21.0507 -21.0507 7.9318 7.9318 8.0270 8.0270 11.4457 11.4457 11.6404 11.6404 12.8550 12.8550 13.8338 13.8338 15.6458 15.6458 k = 0.1316 0.5000 0.1316 ( 2110 PWs) bands (ev): -87.6557 -87.6557 -45.1137 -45.1137 -21.8408 -21.8408 -21.2210 -21.2210 -21.0460 -21.0460 7.8680 7.8680 8.0230 8.0230 11.5104 11.5104 11.6043 11.6043 12.8000 12.8000 13.8851 13.8851 15.6420 15.6420 k = 0.1250 0.5000 0.1250 ( 2110 PWs) bands (ev): -87.6557 -87.6557 -45.1148 -45.1148 -21.8398 -21.8398 -21.2191 -21.2191 -21.0415 -21.0415 7.8062 7.8062 8.0196 8.0196 11.5644 11.5644 11.5791 11.5791 12.7473 12.7473 13.9349 13.9349 15.6389 15.6389 k = 0.1184 0.5000 0.1184 ( 2110 PWs) bands (ev): -87.6558 -87.6558 -45.1158 -45.1158 -21.8388 -21.8388 -21.2172 -21.2172 -21.0372 -21.0372 7.7467 7.7467 8.0167 8.0167 11.5360 11.5360 11.6361 11.6361 12.6969 12.6969 13.9830 13.9830 15.6365 15.6365 k = 0.1118 0.5000 0.1118 ( 2108 PWs) bands (ev): -87.6558 -87.6558 -45.1168 -45.1168 -21.8379 -21.8379 -21.2154 -21.2154 -21.0330 -21.0330 7.6897 7.6897 8.0142 8.0142 11.5052 11.5052 11.6954 11.6954 12.6490 12.6490 14.0292 14.0292 15.6348 15.6348 k = 0.1053 0.5000 0.1053 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1177 -45.1177 -21.8371 -21.8371 -21.2136 -21.2136 -21.0291 -21.0291 7.6352 7.6352 8.0121 8.0121 11.4760 11.4760 11.7526 11.7526 12.6036 12.6036 14.0733 14.0733 15.6337 15.6337 k = 0.0987 0.5000 0.0987 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1186 -45.1186 -21.8363 -21.8363 -21.2119 -21.2119 -21.0253 -21.0253 7.5835 7.5835 8.0104 8.0104 11.4485 11.4485 11.8075 11.8075 12.5607 12.5607 14.1151 14.1151 15.6332 15.6332 k = 0.0921 0.5000 0.0921 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1194 -45.1194 -21.8356 -21.8356 -21.2103 -21.2103 -21.0217 -21.0217 7.5347 7.5347 8.0090 8.0090 11.4228 11.4228 11.8598 11.8598 12.5203 12.5203 14.1544 14.1544 15.6333 15.6333 k = 0.0855 0.5000 0.0855 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1202 -45.1202 -21.8350 -21.8350 -21.2088 -21.2088 -21.0184 -21.0184 7.4889 7.4889 8.0079 8.0079 11.3989 11.3989 11.9094 11.9094 12.4825 12.4825 14.1912 14.1912 15.6339 15.6339 k = 0.0789 0.5000 0.0789 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1210 -45.1210 -21.8344 -21.8344 -21.2073 -21.2073 -21.0153 -21.0153 7.4461 7.4461 8.0070 8.0070 11.3767 11.3767 11.9561 11.9561 12.4474 12.4474 14.2253 14.2253 15.6350 15.6350 k = 0.0724 0.5000 0.0724 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1217 -45.1217 -21.8338 -21.8338 -21.2059 -21.2059 -21.0124 -21.0124 7.4064 7.4064 8.0063 8.0063 11.3563 11.3563 11.9998 11.9998 12.4149 12.4149 14.2567 14.2567 15.6364 15.6364 k = 0.0658 0.5000 0.0658 ( 2110 PWs) bands (ev): -87.6558 -87.6558 -45.1223 -45.1223 -21.8333 -21.8333 -21.2047 -21.2047 -21.0097 -21.0097 7.3700 7.3700 8.0058 8.0058 11.3377 11.3377 12.0402 12.0402 12.3851 12.3851 14.2853 14.2853 15.6381 15.6381 k = 0.0592 0.5000 0.0592 ( 2110 PWs) bands (ev): -87.6558 -87.6558 -45.1228 -45.1228 -21.8328 -21.8328 -21.2035 -21.2035 -21.0072 -21.0072 7.3369 7.3369 8.0054 8.0054 11.3208 11.3208 12.0773 12.0773 12.3580 12.3580 14.3111 14.3111 15.6400 15.6400 k = 0.0526 0.5000 0.0526 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1234 -45.1234 -21.8324 -21.8324 -21.2025 -21.2025 -21.0050 -21.0050 7.3070 7.3070 8.0052 8.0052 11.3058 11.3058 12.1108 12.1108 12.3337 12.3337 14.3342 14.3342 15.6420 15.6420 k = 0.0461 0.5000 0.0461 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1238 -45.1238 -21.8321 -21.8321 -21.2015 -21.2015 -21.0031 -21.0031 7.2806 7.2806 8.0051 8.0051 11.2924 11.2924 12.1407 12.1407 12.3123 12.3123 14.3544 14.3544 15.6441 15.6441 k = 0.0395 0.5000 0.0395 ( 2096 PWs) bands (ev): -87.6558 -87.6558 -45.1242 -45.1242 -21.8318 -21.8318 -21.2007 -21.2007 -21.0014 -21.0014 7.2576 7.2576 8.0050 8.0050 11.2809 11.2809 12.1668 12.1668 12.2937 12.2937 14.3719 14.3719 15.6460 15.6460 k = 0.0329 0.5000 0.0329 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1245 -45.1245 -21.8315 -21.8315 -21.2000 -21.2000 -21.0000 -21.0000 7.2381 7.2381 8.0050 8.0050 11.2711 11.2711 12.1890 12.1890 12.2780 12.2780 14.3866 14.3866 15.6479 15.6479 k = 0.0263 0.5000 0.0263 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1248 -45.1248 -21.8313 -21.8313 -21.1995 -21.1995 -20.9988 -20.9988 7.2221 7.2221 8.0050 8.0050 11.2632 11.2632 12.2070 12.2070 12.2653 12.2653 14.3987 14.3987 15.6495 15.6495 k = 0.0197 0.5000 0.0197 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1250 -45.1250 -21.8312 -21.8312 -21.1990 -21.1990 -20.9979 -20.9979 7.2097 7.2097 8.0050 8.0050 11.2569 11.2569 12.2207 12.2207 12.2559 12.2559 14.4080 14.4080 15.6508 15.6508 k = 0.0132 0.5000 0.0132 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1252 -45.1252 -21.8311 -21.8311 -21.1987 -21.1987 -20.9972 -20.9972 7.2007 7.2007 8.0050 8.0050 11.2525 11.2525 12.2294 12.2294 12.2502 12.2502 14.4146 14.4146 15.6518 15.6518 k = 0.0066 0.5000 0.0066 ( 2100 PWs) bands (ev): -87.6558 -87.6558 -45.1253 -45.1253 -21.8310 -21.8310 -21.1985 -21.1985 -20.9968 -20.9968 7.1954 7.1954 8.0050 8.0050 11.2498 11.2498 12.2329 12.2329 12.2486 12.2486 14.4186 14.4186 15.6524 15.6524 k = 0.0000 0.5000-0.0000 ( 2104 PWs) bands (ev): -87.6558 -87.6558 -45.1253 -45.1253 -21.8310 -21.8310 -21.1984 -21.1984 -20.9967 -20.9967 7.1936 7.1936 8.0050 8.0050 11.2490 11.2490 12.2334 12.2334 12.2487 12.2487 14.4199 14.4199 15.6526 15.6526 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -87.6556 -87.6556 -45.0891 -45.0891 -21.8933 -21.8933 -21.3293 -21.3293 -21.0536 -21.0536 8.0194 8.0194 10.8079 10.8079 10.8571 10.8571 11.0341 11.0341 13.1180 13.1180 13.1368 13.1368 15.2027 15.2027 k = 0.5000 0.5000 0.0093 ( 2096 PWs) bands (ev): -87.6556 -87.6556 -45.0890 -45.0890 -21.8933 -21.8933 -21.3293 -21.3293 -21.0538 -21.0538 8.0200 8.0200 10.8043 10.8043 10.8534 10.8534 11.0364 11.0364 13.1226 13.1226 13.1415 13.1415 15.2028 15.2028 k = 0.5000 0.5000 0.0185 ( 2104 PWs) bands (ev): -87.6556 -87.6556 -45.0889 -45.0889 -21.8933 -21.8933 -21.3292 -21.3292 -21.0545 -21.0545 8.0216 8.0216 10.7937 10.7937 10.8423 10.8423 11.0435 11.0435 13.1361 13.1361 13.1554 13.1554 15.2030 15.2030 k = 0.5000 0.5000 0.0278 ( 2104 PWs) bands (ev): -87.6556 -87.6556 -45.0888 -45.0888 -21.8934 -21.8934 -21.3289 -21.3289 -21.0556 -21.0556 8.0243 8.0243 10.7763 10.7763 10.8242 10.8242 11.0553 11.0553 13.1584 13.1584 13.1784 13.1784 15.2033 15.2033 k = 0.5000 0.5000 0.0370 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0886 -45.0886 -21.8934 -21.8934 -21.3287 -21.3287 -21.0571 -21.0571 8.0281 8.0281 10.7524 10.7524 10.7995 10.7995 11.0717 11.0717 13.1891 13.1891 13.2099 13.2099 15.2037 15.2037 k = 0.5000 0.5000 0.0463 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0883 -45.0883 -21.8935 -21.8935 -21.3283 -21.3283 -21.0590 -21.0590 8.0329 8.0329 10.7226 10.7226 10.7687 10.7687 11.0929 11.0929 13.2277 13.2277 13.2495 13.2495 15.2042 15.2042 k = 0.5000 0.5000 0.0556 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0880 -45.0880 -21.8936 -21.8936 -21.3279 -21.3279 -21.0614 -21.0614 8.0388 8.0388 10.6876 10.6876 10.7325 10.7325 11.1187 11.1187 13.2735 13.2735 13.2965 13.2965 15.2049 15.2049 k = 0.5000 0.5000 0.0648 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0876 -45.0876 -21.8937 -21.8937 -21.3274 -21.3274 -21.0642 -21.0642 8.0458 8.0458 10.6478 10.6478 10.6914 10.6914 11.1491 11.1491 13.3260 13.3260 13.3503 13.3503 15.2057 15.2057 k = 0.5000 0.5000 0.0741 ( 2108 PWs) bands (ev): -87.6556 -87.6556 -45.0872 -45.0872 -21.8939 -21.8939 -21.3268 -21.3268 -21.0673 -21.0673 8.0538 8.0538 10.6039 10.6039 10.6462 10.6462 11.1841 11.1841 13.3846 13.3846 13.4103 13.4103 15.2066 15.2066 k = 0.5000 0.5000 0.0833 ( 2108 PWs) bands (ev): -87.6556 -87.6556 -45.0867 -45.0867 -21.8940 -21.8940 -21.3261 -21.3261 -21.0708 -21.0708 8.0628 8.0628 10.5566 10.5566 10.5975 10.5975 11.2237 11.2237 13.4488 13.4488 13.4758 13.4758 15.2076 15.2076 k = 0.5000 0.5000 0.0926 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0862 -45.0862 -21.8942 -21.8942 -21.3254 -21.3254 -21.0747 -21.0747 8.0728 8.0728 10.5063 10.5063 10.5458 10.5458 11.2677 11.2677 13.5179 13.5179 13.5463 13.5463 15.2087 15.2087 k = 0.5000 0.5000 0.1019 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0856 -45.0856 -21.8945 -21.8945 -21.3246 -21.3246 -21.0790 -21.0790 8.0838 8.0838 10.4535 10.4535 10.4916 10.4916 11.3162 11.3162 13.5915 13.5915 13.6214 13.6214 15.2099 15.2099 k = 0.5000 0.5000 0.1111 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0850 -45.0850 -21.8947 -21.8947 -21.3237 -21.3237 -21.0836 -21.0836 8.0958 8.0958 10.3988 10.3988 10.4355 10.4355 11.3692 11.3692 13.6692 13.6692 13.7004 13.7004 15.2113 15.2113 k = 0.5000 0.5000 0.1204 ( 2124 PWs) bands (ev): -87.6556 -87.6556 -45.0843 -45.0843 -21.8950 -21.8950 -21.3228 -21.3228 -21.0885 -21.0885 8.1087 8.1087 10.3426 10.3426 10.3779 10.3779 11.4264 11.4264 13.7505 13.7505 13.7831 13.7831 15.2127 15.2127 k = 0.5000 0.5000 0.1296 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0836 -45.0836 -21.8953 -21.8953 -21.3218 -21.3218 -21.0936 -21.0936 8.1225 8.1225 10.2852 10.2852 10.3191 10.3191 11.4879 11.4879 13.8351 13.8351 13.8692 13.8692 15.2142 15.2142 k = 0.5000 0.5000 0.1389 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0828 -45.0828 -21.8957 -21.8957 -21.3208 -21.3208 -21.0991 -21.0991 8.1372 8.1372 10.2269 10.2269 10.2595 10.2595 11.5537 11.5537 13.9227 13.9227 13.9581 13.9581 15.2158 15.2158 k = 0.5000 0.5000 0.1481 ( 2112 PWs) bands (ev): -87.6556 -87.6556 -45.0820 -45.0820 -21.8961 -21.8961 -21.3197 -21.3197 -21.1048 -21.1048 8.1527 8.1527 10.1681 10.1681 10.1994 10.1994 11.6235 11.6235 14.0131 14.0131 14.0498 14.0498 15.2175 15.2175 k = 0.5000 0.5000 0.1574 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0812 -45.0812 -21.8966 -21.8966 -21.3186 -21.3186 -21.1107 -21.1107 8.1691 8.1691 10.1090 10.1090 10.1390 10.1390 11.6974 11.6974 14.1060 14.1060 14.1440 14.1440 15.2192 15.2192 k = 0.5000 0.5000 0.1667 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0803 -45.0803 -21.8971 -21.8971 -21.3174 -21.3174 -21.1168 -21.1168 8.1862 8.1862 10.0499 10.0499 10.0786 10.0786 11.7752 11.7752 14.2012 14.2012 14.2405 14.2405 15.2210 15.2210 k = 0.5000 0.5000 0.1759 ( 2120 PWs) bands (ev): -87.6556 -87.6556 -45.0794 -45.0794 -21.8976 -21.8976 -21.3162 -21.3162 -21.1230 -21.1230 8.2041 8.2041 9.9909 9.9909 10.0184 10.0184 11.8568 11.8568 14.2985 14.2985 14.3391 14.3391 15.2229 15.2229 k = 0.5000 0.5000 0.1852 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0785 -45.0785 -21.8982 -21.8982 -21.3149 -21.3149 -21.1294 -21.1294 8.2226 8.2226 9.9322 9.9322 9.9585 9.9585 11.9422 11.9422 14.3978 14.3978 14.4396 14.4396 15.2249 15.2249 k = 0.5000 0.5000 0.1944 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0776 -45.0776 -21.8988 -21.8988 -21.3136 -21.3136 -21.1360 -21.1360 8.2418 8.2418 9.8740 9.8740 9.8992 9.8992 12.0312 12.0312 14.4990 14.4990 14.5419 14.5419 15.2269 15.2269 k = 0.5000 0.5000 0.2037 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0766 -45.0766 -21.8995 -21.8995 -21.3123 -21.3123 -21.1426 -21.1426 8.2617 8.2617 9.8165 9.8165 9.8406 9.8406 12.1237 12.1237 14.6019 14.6019 14.6460 14.6460 15.2290 15.2290 k = 0.5000 0.5000 0.2130 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0756 -45.0756 -21.9003 -21.9003 -21.3109 -21.3109 -21.1493 -21.1493 8.2820 8.2820 9.7598 9.7598 9.7828 9.7828 12.2196 12.2196 14.7064 14.7064 14.7516 14.7516 15.2311 15.2311 k = 0.5000 0.5000 0.2222 ( 2116 PWs) bands (ev): -87.6555 -87.6555 -45.0746 -45.0746 -21.9011 -21.9011 -21.3096 -21.3096 -21.1560 -21.1560 8.3029 8.3029 9.7039 9.7039 9.7259 9.7259 12.3187 12.3187 14.8124 14.8124 14.8587 14.8587 15.2332 15.2332 k = 0.5000 0.5000 0.2315 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0736 -45.0736 -21.9019 -21.9019 -21.3082 -21.3082 -21.1628 -21.1628 8.3242 8.3242 9.6491 9.6491 9.6700 9.6700 12.4209 12.4209 14.9200 14.9200 14.9672 14.9672 15.2355 15.2355 k = 0.5000 0.5000 0.2407 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0726 -45.0726 -21.9028 -21.9028 -21.3068 -21.3068 -21.1695 -21.1695 8.3459 8.3459 9.5954 9.5954 9.6154 9.6154 12.5260 12.5260 15.0289 15.0289 15.0769 15.0769 15.2380 15.2380 k = 0.5000 0.5000 0.2500 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0716 -45.0716 -21.9038 -21.9038 -21.3054 -21.3054 -21.1762 -21.1762 8.3679 8.3679 9.5428 9.5428 9.5619 9.5619 12.6339 12.6339 15.1391 15.1391 15.1864 15.1864 15.2419 15.2419 k = 0.5000 0.5000 0.2593 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0706 -45.0706 -21.9048 -21.9048 -21.3040 -21.3040 -21.1829 -21.1829 8.3902 8.3902 9.4916 9.4916 9.5098 9.5098 12.7444 12.7444 15.2391 15.2391 15.2505 15.2505 15.3039 15.3039 k = 0.5000 0.5000 0.2685 ( 2112 PWs) bands (ev): -87.6555 -87.6555 -45.0696 -45.0696 -21.9058 -21.9058 -21.3026 -21.3026 -21.1894 -21.1894 8.4126 8.4126 9.4418 9.4418 9.4591 9.4591 12.8573 12.8573 15.2427 15.2427 15.3631 15.3631 15.4161 15.4161 k = 0.5000 0.5000 0.2778 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0686 -45.0686 -21.9069 -21.9069 -21.3013 -21.3013 -21.1959 -21.1959 8.4351 8.4351 9.3934 9.3934 9.4099 9.4099 12.9724 12.9724 15.2451 15.2451 15.4769 15.4769 15.5306 15.5306 k = 0.5000 0.5000 0.2870 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0676 -45.0676 -21.9080 -21.9080 -21.2999 -21.2999 -21.2022 -21.2022 8.4577 8.4577 9.3465 9.3465 9.3622 9.3622 13.0894 13.0894 15.2474 15.2474 15.5917 15.5917 15.6464 15.6464 k = 0.5000 0.5000 0.2963 ( 2120 PWs) bands (ev): -87.6555 -87.6555 -45.0666 -45.0666 -21.9092 -21.9092 -21.2986 -21.2986 -21.2084 -21.2084 8.4802 8.4802 9.3012 9.3012 9.3161 9.3161 13.2081 13.2081 15.2495 15.2495 15.7076 15.7076 15.7632 15.7632 k = 0.5000 0.5000 0.3056 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0656 -45.0656 -21.9104 -21.9104 -21.2972 -21.2972 -21.2144 -21.2144 8.5026 8.5026 9.2575 9.2575 9.2717 9.2717 13.3283 13.3283 15.2516 15.2516 15.8243 15.8243 15.8810 15.8810 k = 0.5000 0.5000 0.3148 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0647 -45.0647 -21.9116 -21.9116 -21.2959 -21.2959 -21.2203 -21.2203 8.5248 8.5248 9.2155 9.2155 9.2291 9.2291 13.4497 13.4497 15.2536 15.2536 15.9420 15.9420 15.9997 15.9997 k = 0.5000 0.5000 0.3241 ( 2132 PWs) bands (ev): -87.6555 -87.6555 -45.0637 -45.0637 -21.9128 -21.9128 -21.2947 -21.2947 -21.2259 -21.2259 8.5467 8.5467 9.1753 9.1753 9.1882 9.1882 13.5720 13.5720 15.2556 15.2556 16.0604 16.0604 16.1193 16.1193 k = 0.5000 0.5000 0.3333 ( 2136 PWs) bands (ev): -87.6555 -87.6555 -45.0628 -45.0628 -21.9140 -21.9140 -21.2934 -21.2934 -21.2313 -21.2313 8.5682 8.5682 9.1369 9.1369 9.1491 9.1491 13.6947 13.6947 15.2575 15.2575 16.1795 16.1795 16.2395 16.2395 k = 0.5000 0.5000 0.3426 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0620 -45.0620 -21.9153 -21.9153 -21.2923 -21.2923 -21.2365 -21.2365 8.5893 8.5893 9.1003 9.1003 9.1119 9.1119 13.8177 13.8177 15.2594 15.2594 16.2992 16.2992 16.3604 16.3604 k = 0.5000 0.5000 0.3519 ( 2128 PWs) bands (ev): -87.6555 -87.6555 -45.0611 -45.0611 -21.9165 -21.9165 -21.2911 -21.2911 -21.2415 -21.2415 8.6097 8.6097 9.0656 9.0656 9.0767 9.0767 13.9404 13.9404 15.2611 15.2611 16.4194 16.4194 16.4818 16.4818 k = 0.5000 0.5000 0.3611 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0603 -45.0603 -21.9177 -21.9177 -21.2900 -21.2900 -21.2462 -21.2462 8.6295 8.6295 9.0328 9.0328 9.0433 9.0433 14.0623 14.0623 15.2628 15.2628 16.5181 16.5181 16.5399 16.5399 k = 0.5000 0.5000 0.3704 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0596 -45.0596 -21.9189 -21.9189 -21.2890 -21.2890 -21.2506 -21.2506 8.6486 8.6486 9.0019 9.0019 9.0120 9.0120 14.1831 14.1831 15.2644 15.2644 16.4564 16.4564 16.6606 16.6606 k = 0.5000 0.5000 0.3796 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0589 -45.0589 -21.9201 -21.9201 -21.2880 -21.2880 -21.2548 -21.2548 8.6668 8.6668 8.9730 8.9730 8.9827 8.9827 14.3021 14.3021 15.2660 15.2660 16.3981 16.3981 16.7811 16.7811 k = 0.5000 0.5000 0.3889 ( 2136 PWs) bands (ev): -87.6554 -87.6554 -45.0582 -45.0582 -21.9212 -21.9212 -21.2870 -21.2870 -21.2586 -21.2586 8.6841 8.6841 8.9462 8.9462 8.9554 8.9554 14.4187 14.4187 15.2674 15.2674 16.3434 16.3434 16.9012 16.9012 k = 0.5000 0.5000 0.3981 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0575 -45.0575 -21.9222 -21.9222 -21.2862 -21.2862 -21.2622 -21.2622 8.7004 8.7004 8.9214 8.9214 8.9302 8.9302 14.5321 14.5321 15.2687 15.2687 16.2926 16.2926 17.0206 17.0206 k = 0.5000 0.5000 0.4074 ( 2120 PWs) bands (ev): -87.6554 -87.6554 -45.0570 -45.0570 -21.9233 -21.9233 -21.2854 -21.2854 -21.2655 -21.2655 8.7156 8.7156 8.8987 8.8987 8.9072 8.9072 14.6416 14.6416 15.2700 15.2700 16.2456 16.2456 17.1386 17.1386 k = 0.5000 0.5000 0.4167 ( 2120 PWs) bands (ev): -87.6554 -87.6554 -45.0564 -45.0564 -21.9242 -21.9242 -21.2846 -21.2846 -21.2685 -21.2685 8.7296 8.7296 8.8780 8.8780 8.8862 8.8862 14.7463 14.7463 15.2711 15.2711 16.2027 16.2027 17.2547 17.2547 k = 0.5000 0.5000 0.4259 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0559 -45.0559 -21.9251 -21.9251 -21.2840 -21.2840 -21.2712 -21.2712 8.7424 8.7424 8.8595 8.8595 8.8675 8.8675 14.8451 14.8451 15.2721 15.2721 16.1640 16.1640 17.3680 17.3680 k = 0.5000 0.5000 0.4352 ( 2128 PWs) bands (ev): -87.6554 -87.6554 -45.0555 -45.0555 -21.9258 -21.9258 -21.2834 -21.2834 -21.2736 -21.2736 8.7538 8.7538 8.8431 8.8431 8.8509 8.8509 14.9369 14.9369 15.2731 15.2731 16.1295 16.1295 17.4772 17.4772 k = 0.5000 0.5000 0.4444 ( 2144 PWs) bands (ev): -87.6554 -87.6554 -45.0551 -45.0551 -21.9265 -21.9265 -21.2829 -21.2829 -21.2757 -21.2757 8.7638 8.7638 8.8289 8.8289 8.8365 8.8365 15.0205 15.0205 15.2739 15.2739 16.0995 16.0995 17.5808 17.5808 k = 0.5000 0.5000 0.4537 ( 2160 PWs) bands (ev): -87.6554 -87.6554 -45.0548 -45.0548 -21.9271 -21.9271 -21.2824 -21.2824 -21.2774 -21.2774 8.7723 8.7723 8.8168 8.8168 8.8243 8.8243 15.0945 15.0945 15.2745 15.2745 16.0739 16.0739 17.6762 17.6762 k = 0.5000 0.5000 0.4630 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0545 -45.0545 -21.9276 -21.9276 -21.2821 -21.2821 -21.2789 -21.2789 8.7792 8.7792 8.8069 8.8069 8.8145 8.8145 15.1575 15.1575 15.2751 15.2751 16.0528 16.0528 17.7602 17.7602 k = 0.5000 0.5000 0.4722 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0543 -45.0543 -21.9280 -21.9280 -21.2818 -21.2818 -21.2800 -21.2800 8.7844 8.7844 8.7992 8.7992 8.8071 8.8071 15.2083 15.2083 15.2755 15.2755 16.0364 16.0364 17.8283 17.8283 k = 0.5000 0.5000 0.4815 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0542 -45.0542 -21.9283 -21.9283 -21.2816 -21.2816 -21.2808 -21.2808 8.7877 8.7877 8.7937 8.7937 8.8022 8.8022 15.2456 15.2456 15.2758 15.2758 16.0246 16.0246 17.8754 17.8754 k = 0.5000 0.5000 0.4907 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0541 -45.0541 -21.9285 -21.9285 -21.2815 -21.2815 -21.2813 -21.2813 8.7891 8.7891 8.7904 8.7904 8.7999 8.7999 15.2684 15.2684 15.2760 15.2760 16.0175 16.0175 17.8997 17.8997 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -87.6554 -87.6554 -45.0541 -45.0541 -21.9285 -21.9285 -21.2814 -21.2814 -21.2814 -21.2814 8.7893 8.7893 8.7893 8.7893 8.7993 8.7993 15.2761 15.2761 15.2761 15.2761 16.0151 16.0151 17.9065 17.9065 Writing output data file TiBe.save init_run : 0.10s CPU 0.22s WALL ( 1 calls) electrons : 44.50s CPU 45.84s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 44.50s CPU 45.83s 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 : 0.01s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 413 calls) cegterg : 42.04s CPU 42.95s WALL ( 438 calls) Called by sum_band: Called by *egterg: h_psi : 19.92s CPU 20.37s WALL ( 7769 calls) s_psi : 0.30s CPU 0.34s WALL ( 7769 calls) g_psi : 0.08s CPU 0.09s WALL ( 6918 calls) cdiaghg : 19.45s CPU 19.73s WALL ( 7331 calls) cegterg:over : 1.56s CPU 1.67s WALL ( 6918 calls) cegterg:upda : 1.13s CPU 1.22s WALL ( 6918 calls) cegterg:last : 0.78s CPU 0.84s WALL ( 1736 calls) cdiaghg:chol : 1.00s CPU 1.00s WALL ( 7331 calls) cdiaghg:inve : 0.32s CPU 0.32s WALL ( 7331 calls) cdiaghg:para : 1.16s CPU 1.30s WALL ( 14662 calls) Called by h_psi: h_psi:vloc : 17.97s CPU 18.44s WALL ( 7769 calls) h_psi:vnl : 1.90s CPU 1.90s WALL ( 7769 calls) add_vuspsi : 1.00s CPU 1.01s WALL ( 7769 calls) General routines calbec : 0.88s CPU 0.87s WALL ( 7769 calls) fft : 0.01s CPU 0.01s WALL ( 18 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 15.94s CPU 16.40s WALL ( 506504 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.11s WALL ( 826 calls) Parallel routines fft_scatter : 9.47s CPU 10.19s WALL ( 506526 calls) PWSCF : 0m51.94s CPU 1m 1.65s WALL This run was terminated on: 14:24:15 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=