Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:15 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: ./BrN.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 40 24 7 1158 560 93 Max 41 25 8 1163 573 96 Sum 1457 885 277 41755 20341 3407 bravais-lattice index = 14 lattice parameter (alat) = 7.5362 a.u. unit-cell volume = 428.0179 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.536227 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1213 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) N 5.00 14.00670 N( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 41755 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 20341 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 148, 20) NL pseudopotentials 0.03 Mb ( 74, 28) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.00 Mb ( 258) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 148, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.02 Mb ( 28, 2, 20) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BrN.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.6 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.1 secs Computing kpt #: 14 total cpu time spent up to now is 3.2 secs Computing kpt #: 15 total cpu time spent up to now is 3.3 secs Computing kpt #: 16 total cpu time spent up to now is 3.4 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.5 secs Computing kpt #: 19 total cpu time spent up to now is 3.6 secs Computing kpt #: 20 total cpu time spent up to now is 3.7 secs Computing kpt #: 21 total cpu time spent up to now is 3.8 secs Computing kpt #: 22 total cpu time spent up to now is 3.9 secs Computing kpt #: 23 total cpu time spent up to now is 4.0 secs Computing kpt #: 24 total cpu time spent up to now is 4.0 secs Computing kpt #: 25 total cpu time spent up to now is 4.1 secs Computing kpt #: 26 total cpu time spent up to now is 4.2 secs Computing kpt #: 27 total cpu time spent up to now is 4.3 secs Computing kpt #: 28 total cpu time spent up to now is 4.4 secs Computing kpt #: 29 total cpu time spent up to now is 4.5 secs Computing kpt #: 30 total cpu time spent up to now is 4.5 secs Computing kpt #: 31 total cpu time spent up to now is 4.6 secs Computing kpt #: 32 total cpu time spent up to now is 4.8 secs Computing kpt #: 33 total cpu time spent up to now is 4.9 secs Computing kpt #: 34 total cpu time spent up to now is 5.0 secs Computing kpt #: 35 total cpu time spent up to now is 5.1 secs Computing kpt #: 36 total cpu time spent up to now is 5.1 secs Computing kpt #: 37 total cpu time spent up to now is 5.2 secs Computing kpt #: 38 total cpu time spent up to now is 5.3 secs Computing kpt #: 39 total cpu time spent up to now is 5.4 secs Computing kpt #: 40 total cpu time spent up to now is 5.5 secs Computing kpt #: 41 total cpu time spent up to now is 5.6 secs Computing kpt #: 42 total cpu time spent up to now is 5.7 secs Computing kpt #: 43 total cpu time spent up to now is 5.8 secs Computing kpt #: 44 total cpu time spent up to now is 5.9 secs Computing kpt #: 45 total cpu time spent up to now is 6.0 secs Computing kpt #: 46 total cpu time spent up to now is 6.1 secs Computing kpt #: 47 total cpu time spent up to now is 6.2 secs Computing kpt #: 48 total cpu time spent up to now is 6.3 secs Computing kpt #: 49 total cpu time spent up to now is 6.3 secs Computing kpt #: 50 total cpu time spent up to now is 6.4 secs Computing kpt #: 51 total cpu time spent up to now is 6.5 secs Computing kpt #: 52 total cpu time spent up to now is 6.6 secs Computing kpt #: 53 total cpu time spent up to now is 6.7 secs Computing kpt #: 54 total cpu time spent up to now is 6.8 secs Computing kpt #: 55 total cpu time spent up to now is 6.9 secs Computing kpt #: 56 total cpu time spent up to now is 7.0 secs Computing kpt #: 57 total cpu time spent up to now is 7.0 secs Computing kpt #: 58 total cpu time spent up to now is 7.1 secs Computing kpt #: 59 total cpu time spent up to now is 7.2 secs Computing kpt #: 60 total cpu time spent up to now is 7.3 secs Computing kpt #: 61 total cpu time spent up to now is 7.4 secs Computing kpt #: 62 total cpu time spent up to now is 7.4 secs Computing kpt #: 63 total cpu time spent up to now is 7.5 secs Computing kpt #: 64 total cpu time spent up to now is 7.6 secs Computing kpt #: 65 total cpu time spent up to now is 7.7 secs Computing kpt #: 66 total cpu time spent up to now is 7.8 secs Computing kpt #: 67 total cpu time spent up to now is 7.8 secs Computing kpt #: 68 total cpu time spent up to now is 7.9 secs Computing kpt #: 69 total cpu time spent up to now is 8.0 secs Computing kpt #: 70 total cpu time spent up to now is 8.1 secs Computing kpt #: 71 total cpu time spent up to now is 8.2 secs Computing kpt #: 72 total cpu time spent up to now is 8.2 secs Computing kpt #: 73 total cpu time spent up to now is 8.3 secs Computing kpt #: 74 total cpu time spent up to now is 8.4 secs Computing kpt #: 75 total cpu time spent up to now is 8.5 secs Computing kpt #: 76 total cpu time spent up to now is 8.5 secs Computing kpt #: 77 total cpu time spent up to now is 8.6 secs Computing kpt #: 78 total cpu time spent up to now is 8.7 secs Computing kpt #: 79 total cpu time spent up to now is 8.7 secs Computing kpt #: 80 total cpu time spent up to now is 8.8 secs Computing kpt #: 81 total cpu time spent up to now is 8.9 secs Computing kpt #: 82 total cpu time spent up to now is 9.0 secs Computing kpt #: 83 total cpu time spent up to now is 9.1 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 9.4 secs Computing kpt #: 89 total cpu time spent up to now is 9.5 secs Computing kpt #: 90 total cpu time spent up to now is 9.6 secs Computing kpt #: 91 total cpu time spent up to now is 9.7 secs Computing kpt #: 92 total cpu time spent up to now is 9.7 secs Computing kpt #: 93 total cpu time spent up to now is 9.8 secs Computing kpt #: 94 total cpu time spent up to now is 9.9 secs Computing kpt #: 95 total cpu time spent up to now is 9.9 secs Computing kpt #: 96 total cpu time spent up to now is 10.0 secs Computing kpt #: 97 total cpu time spent up to now is 10.1 secs Computing kpt #: 98 total cpu time spent up to now is 10.2 secs Computing kpt #: 99 total cpu time spent up to now is 10.2 secs Computing kpt #: 100 total cpu time spent up to now is 10.3 secs Computing kpt #: 101 total cpu time spent up to now is 10.4 secs Computing kpt #: 102 total cpu time spent up to now is 10.4 secs Computing kpt #: 103 total cpu time spent up to now is 10.5 secs Computing kpt #: 104 total cpu time spent up to now is 10.6 secs Computing kpt #: 105 total cpu time spent up to now is 10.7 secs Computing kpt #: 106 total cpu time spent up to now is 10.7 secs Computing kpt #: 107 total cpu time spent up to now is 10.8 secs Computing kpt #: 108 total cpu time spent up to now is 10.9 secs Computing kpt #: 109 total cpu time spent up to now is 11.0 secs Computing kpt #: 110 total cpu time spent up to now is 11.1 secs Computing kpt #: 111 total cpu time spent up to now is 11.1 secs Computing kpt #: 112 total cpu time spent up to now is 11.2 secs Computing kpt #: 113 total cpu time spent up to now is 11.3 secs Computing kpt #: 114 total cpu time spent up to now is 11.4 secs Computing kpt #: 115 total cpu time spent up to now is 11.5 secs Computing kpt #: 116 total cpu time spent up to now is 11.5 secs Computing kpt #: 117 total cpu time spent up to now is 11.6 secs Computing kpt #: 118 total cpu time spent up to now is 11.7 secs Computing kpt #: 119 total cpu time spent up to now is 11.8 secs Computing kpt #: 120 total cpu time spent up to now is 11.9 secs Computing kpt #: 121 total cpu time spent up to now is 12.0 secs Computing kpt #: 122 total cpu time spent up to now is 12.0 secs Computing kpt #: 123 total cpu time spent up to now is 12.1 secs Computing kpt #: 124 total cpu time spent up to now is 12.2 secs Computing kpt #: 125 total cpu time spent up to now is 12.3 secs Computing kpt #: 126 total cpu time spent up to now is 12.4 secs Computing kpt #: 127 total cpu time spent up to now is 12.5 secs Computing kpt #: 128 total cpu time spent up to now is 12.6 secs Computing kpt #: 129 total cpu time spent up to now is 12.6 secs Computing kpt #: 130 total cpu time spent up to now is 12.7 secs Computing kpt #: 131 total cpu time spent up to now is 12.8 secs Computing kpt #: 132 total cpu time spent up to now is 12.9 secs Computing kpt #: 133 total cpu time spent up to now is 13.0 secs Computing kpt #: 134 total cpu time spent up to now is 13.1 secs Computing kpt #: 135 total cpu time spent up to now is 13.2 secs Computing kpt #: 136 total cpu time spent up to now is 13.3 secs Computing kpt #: 137 total cpu time spent up to now is 13.3 secs Computing kpt #: 138 total cpu time spent up to now is 13.4 secs Computing kpt #: 139 total cpu time spent up to now is 13.5 secs Computing kpt #: 140 total cpu time spent up to now is 13.5 secs Computing kpt #: 141 total cpu time spent up to now is 13.6 secs Computing kpt #: 142 total cpu time spent up to now is 13.7 secs Computing kpt #: 143 total cpu time spent up to now is 13.8 secs Computing kpt #: 144 total cpu time spent up to now is 13.9 secs Computing kpt #: 145 total cpu time spent up to now is 13.9 secs Computing kpt #: 146 total cpu time spent up to now is 14.0 secs Computing kpt #: 147 total cpu time spent up to now is 14.1 secs Computing kpt #: 148 total cpu time spent up to now is 14.2 secs Computing kpt #: 149 total cpu time spent up to now is 14.3 secs Computing kpt #: 150 total cpu time spent up to now is 14.4 secs Computing kpt #: 151 total cpu time spent up to now is 14.5 secs Computing kpt #: 152 total cpu time spent up to now is 14.6 secs Computing kpt #: 153 total cpu time spent up to now is 14.7 secs Computing kpt #: 154 total cpu time spent up to now is 14.7 secs Computing kpt #: 155 total cpu time spent up to now is 14.8 secs Computing kpt #: 156 total cpu time spent up to now is 14.9 secs Computing kpt #: 157 total cpu time spent up to now is 15.0 secs Computing kpt #: 158 total cpu time spent up to now is 15.1 secs Computing kpt #: 159 total cpu time spent up to now is 15.2 secs Computing kpt #: 160 total cpu time spent up to now is 15.2 secs Computing kpt #: 161 total cpu time spent up to now is 15.3 secs Computing kpt #: 162 total cpu time spent up to now is 15.4 secs Computing kpt #: 163 total cpu time spent up to now is 15.5 secs Computing kpt #: 164 total cpu time spent up to now is 15.6 secs Computing kpt #: 165 total cpu time spent up to now is 15.7 secs Computing kpt #: 166 total cpu time spent up to now is 15.8 secs Computing kpt #: 167 total cpu time spent up to now is 15.9 secs Computing kpt #: 168 total cpu time spent up to now is 16.0 secs Computing kpt #: 169 total cpu time spent up to now is 16.1 secs Computing kpt #: 170 total cpu time spent up to now is 16.2 secs Computing kpt #: 171 total cpu time spent up to now is 16.3 secs Computing kpt #: 172 total cpu time spent up to now is 16.4 secs Computing kpt #: 173 total cpu time spent up to now is 16.6 secs Computing kpt #: 174 total cpu time spent up to now is 16.7 secs Computing kpt #: 175 total cpu time spent up to now is 16.9 secs Computing kpt #: 176 total cpu time spent up to now is 17.0 secs Computing kpt #: 177 total cpu time spent up to now is 17.2 secs Computing kpt #: 178 total cpu time spent up to now is 17.3 secs Computing kpt #: 179 total cpu time spent up to now is 17.4 secs Computing kpt #: 180 total cpu time spent up to now is 17.6 secs Computing kpt #: 181 total cpu time spent up to now is 17.7 secs Computing kpt #: 182 total cpu time spent up to now is 17.8 secs Computing kpt #: 183 total cpu time spent up to now is 18.0 secs Computing kpt #: 184 total cpu time spent up to now is 18.1 secs Computing kpt #: 185 total cpu time spent up to now is 18.3 secs Computing kpt #: 186 total cpu time spent up to now is 18.4 secs Computing kpt #: 187 total cpu time spent up to now is 18.5 secs Computing kpt #: 188 total cpu time spent up to now is 18.6 secs Computing kpt #: 189 total cpu time spent up to now is 18.7 secs Computing kpt #: 190 total cpu time spent up to now is 18.8 secs Computing kpt #: 191 total cpu time spent up to now is 18.9 secs Computing kpt #: 192 total cpu time spent up to now is 19.0 secs Computing kpt #: 193 total cpu time spent up to now is 19.1 secs Computing kpt #: 194 total cpu time spent up to now is 19.2 secs Computing kpt #: 195 total cpu time spent up to now is 19.3 secs Computing kpt #: 196 total cpu time spent up to now is 19.4 secs Computing kpt #: 197 total cpu time spent up to now is 19.4 secs Computing kpt #: 198 total cpu time spent up to now is 19.5 secs Computing kpt #: 199 total cpu time spent up to now is 19.6 secs Computing kpt #: 200 total cpu time spent up to now is 19.7 secs Computing kpt #: 201 total cpu time spent up to now is 19.8 secs Computing kpt #: 202 total cpu time spent up to now is 19.9 secs Computing kpt #: 203 total cpu time spent up to now is 20.0 secs Computing kpt #: 204 total cpu time spent up to now is 20.1 secs Computing kpt #: 205 total cpu time spent up to now is 20.2 secs Computing kpt #: 206 total cpu time spent up to now is 20.2 secs Computing kpt #: 207 total cpu time spent up to now is 20.3 secs Computing kpt #: 208 total cpu time spent up to now is 20.4 secs Computing kpt #: 209 total cpu time spent up to now is 20.5 secs Computing kpt #: 210 total cpu time spent up to now is 20.6 secs Computing kpt #: 211 total cpu time spent up to now is 20.7 secs Computing kpt #: 212 total cpu time spent up to now is 20.8 secs Computing kpt #: 213 total cpu time spent up to now is 20.9 secs Computing kpt #: 214 total cpu time spent up to now is 21.0 secs Computing kpt #: 215 total cpu time spent up to now is 21.1 secs Computing kpt #: 216 total cpu time spent up to now is 21.2 secs Computing kpt #: 217 total cpu time spent up to now is 21.2 secs Computing kpt #: 218 total cpu time spent up to now is 21.3 secs Computing kpt #: 219 total cpu time spent up to now is 21.4 secs Computing kpt #: 220 total cpu time spent up to now is 21.5 secs Computing kpt #: 221 total cpu time spent up to now is 21.6 secs Computing kpt #: 222 total cpu time spent up to now is 21.7 secs Computing kpt #: 223 total cpu time spent up to now is 21.8 secs Computing kpt #: 224 total cpu time spent up to now is 21.9 secs Computing kpt #: 225 total cpu time spent up to now is 21.9 secs Computing kpt #: 226 total cpu time spent up to now is 22.0 secs Computing kpt #: 227 total cpu time spent up to now is 22.1 secs Computing kpt #: 228 total cpu time spent up to now is 22.2 secs Computing kpt #: 229 total cpu time spent up to now is 22.3 secs Computing kpt #: 230 total cpu time spent up to now is 22.4 secs Computing kpt #: 231 total cpu time spent up to now is 22.5 secs Computing kpt #: 232 total cpu time spent up to now is 22.5 secs Computing kpt #: 233 total cpu time spent up to now is 22.6 secs Computing kpt #: 234 total cpu time spent up to now is 22.7 secs Computing kpt #: 235 total cpu time spent up to now is 22.8 secs Computing kpt #: 236 total cpu time spent up to now is 22.9 secs Computing kpt #: 237 total cpu time spent up to now is 23.0 secs Computing kpt #: 238 total cpu time spent up to now is 23.1 secs Computing kpt #: 239 total cpu time spent up to now is 23.3 secs Computing kpt #: 240 total cpu time spent up to now is 23.4 secs Computing kpt #: 241 total cpu time spent up to now is 23.5 secs Computing kpt #: 242 total cpu time spent up to now is 23.6 secs Computing kpt #: 243 total cpu time spent up to now is 23.7 secs Computing kpt #: 244 total cpu time spent up to now is 23.8 secs Computing kpt #: 245 total cpu time spent up to now is 23.9 secs Computing kpt #: 246 total cpu time spent up to now is 24.0 secs Computing kpt #: 247 total cpu time spent up to now is 24.1 secs Computing kpt #: 248 total cpu time spent up to now is 24.2 secs Computing kpt #: 249 total cpu time spent up to now is 24.2 secs Computing kpt #: 250 total cpu time spent up to now is 24.3 secs Computing kpt #: 251 total cpu time spent up to now is 24.4 secs Computing kpt #: 252 total cpu time spent up to now is 24.5 secs Computing kpt #: 253 total cpu time spent up to now is 24.7 secs Computing kpt #: 254 total cpu time spent up to now is 24.8 secs Computing kpt #: 255 total cpu time spent up to now is 25.0 secs Computing kpt #: 256 total cpu time spent up to now is 25.1 secs Computing kpt #: 257 total cpu time spent up to now is 25.2 secs Computing kpt #: 258 total cpu time spent up to now is 25.3 secs Computing kpt #: 259 total cpu time spent up to now is 25.4 secs Computing kpt #: 260 total cpu time spent up to now is 25.5 secs Computing kpt #: 261 total cpu time spent up to now is 25.6 secs Computing kpt #: 262 total cpu time spent up to now is 25.7 secs Computing kpt #: 263 total cpu time spent up to now is 25.8 secs Computing kpt #: 264 total cpu time spent up to now is 25.9 secs Computing kpt #: 265 total cpu time spent up to now is 26.0 secs Computing kpt #: 266 total cpu time spent up to now is 26.1 secs Computing kpt #: 267 total cpu time spent up to now is 26.2 secs Computing kpt #: 268 total cpu time spent up to now is 26.2 secs Computing kpt #: 269 total cpu time spent up to now is 26.3 secs Computing kpt #: 270 total cpu time spent up to now is 26.4 secs Computing kpt #: 271 total cpu time spent up to now is 26.5 secs Computing kpt #: 272 total cpu time spent up to now is 26.5 secs Computing kpt #: 273 total cpu time spent up to now is 26.6 secs Computing kpt #: 274 total cpu time spent up to now is 26.7 secs Computing kpt #: 275 total cpu time spent up to now is 26.8 secs Computing kpt #: 276 total cpu time spent up to now is 26.9 secs Computing kpt #: 277 total cpu time spent up to now is 27.0 secs Computing kpt #: 278 total cpu time spent up to now is 27.0 secs Computing kpt #: 279 total cpu time spent up to now is 27.1 secs Computing kpt #: 280 total cpu time spent up to now is 27.2 secs Computing kpt #: 281 total cpu time spent up to now is 27.3 secs Computing kpt #: 282 total cpu time spent up to now is 27.4 secs Computing kpt #: 283 total cpu time spent up to now is 27.5 secs Computing kpt #: 284 total cpu time spent up to now is 27.6 secs Computing kpt #: 285 total cpu time spent up to now is 27.8 secs Computing kpt #: 286 total cpu time spent up to now is 28.0 secs Computing kpt #: 287 total cpu time spent up to now is 28.0 secs Computing kpt #: 288 total cpu time spent up to now is 28.1 secs Computing kpt #: 289 total cpu time spent up to now is 28.2 secs Computing kpt #: 290 total cpu time spent up to now is 28.3 secs Computing kpt #: 291 total cpu time spent up to now is 28.4 secs Computing kpt #: 292 total cpu time spent up to now is 28.5 secs Computing kpt #: 293 total cpu time spent up to now is 28.6 secs Computing kpt #: 294 total cpu time spent up to now is 28.6 secs Computing kpt #: 295 total cpu time spent up to now is 28.7 secs Computing kpt #: 296 total cpu time spent up to now is 28.8 secs Computing kpt #: 297 total cpu time spent up to now is 28.9 secs Computing kpt #: 298 total cpu time spent up to now is 29.0 secs Computing kpt #: 299 total cpu time spent up to now is 29.1 secs Computing kpt #: 300 total cpu time spent up to now is 29.1 secs Computing kpt #: 301 total cpu time spent up to now is 29.2 secs Computing kpt #: 302 total cpu time spent up to now is 29.3 secs Computing kpt #: 303 total cpu time spent up to now is 29.4 secs Computing kpt #: 304 total cpu time spent up to now is 29.5 secs Computing kpt #: 305 total cpu time spent up to now is 29.6 secs Computing kpt #: 306 total cpu time spent up to now is 29.7 secs Computing kpt #: 307 total cpu time spent up to now is 29.8 secs ethr = 8.33E-08, avg # of iterations = 17.5 total cpu time spent up to now is 29.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -14.6944 -14.6944 -12.7035 -12.7035 -2.3589 -2.3589 -1.9932 -1.9932 -1.9932 -1.9932 -0.6919 -0.6919 -0.4805 -0.4805 -0.4805 -0.4805 6.0013 6.0013 7.9743 7.9743 k = 0.0000 0.0125-0.0000 ( 2525 PWs) bands (ev): -14.6941 -14.6941 -12.7037 -12.7037 -2.3590 -2.3590 -1.9936 -1.9936 -1.9926 -1.9926 -0.6928 -0.6928 -0.4821 -0.4821 -0.4810 -0.4810 6.0047 6.0047 7.9755 7.9755 k = 0.0000 0.0250-0.0000 ( 2533 PWs) bands (ev): -14.6933 -14.6933 -12.7041 -12.7041 -2.3590 -2.3590 -1.9949 -1.9949 -1.9909 -1.9909 -0.6954 -0.6954 -0.4868 -0.4868 -0.4826 -0.4826 6.0149 6.0149 7.9791 7.9791 k = 0.0000 0.0375-0.0000 ( 2533 PWs) bands (ev): -14.6919 -14.6919 -12.7048 -12.7048 -2.3592 -2.3592 -1.9969 -1.9969 -1.9880 -1.9880 -0.6998 -0.6998 -0.4945 -0.4945 -0.4852 -0.4852 6.0316 6.0316 7.9853 7.9853 k = 0.0000 0.0500-0.0000 ( 2533 PWs) bands (ev): -14.6899 -14.6899 -12.7058 -12.7058 -2.3596 -2.3596 -1.9996 -1.9996 -1.9840 -1.9840 -0.7062 -0.7062 -0.5049 -0.5049 -0.4889 -0.4889 6.0549 6.0549 7.9939 7.9939 k = 0.0000 0.0625-0.0000 ( 2533 PWs) bands (ev): -14.6874 -14.6874 -12.7070 -12.7070 -2.3602 -2.3602 -2.0027 -2.0027 -1.9788 -1.9788 -0.7145 -0.7145 -0.5179 -0.5179 -0.4936 -0.4936 6.0844 6.0844 8.0050 8.0050 k = 0.0000 0.0750-0.0000 ( 2537 PWs) bands (ev): -14.6843 -14.6843 -12.7086 -12.7086 -2.3613 -2.3613 -2.0062 -2.0062 -1.9725 -1.9725 -0.7251 -0.7251 -0.5330 -0.5330 -0.4994 -0.4994 6.1199 6.1199 8.0185 8.0185 k = 0.0000 0.0875-0.0000 ( 2537 PWs) bands (ev): -14.6807 -14.6807 -12.7104 -12.7104 -2.3630 -2.3630 -2.0098 -2.0098 -1.9651 -1.9651 -0.7380 -0.7380 -0.5498 -0.5498 -0.5062 -0.5062 6.1610 6.1610 8.0344 8.0344 k = 0.0000 0.1000-0.0000 ( 2545 PWs) bands (ev): -14.6766 -14.6766 -12.7124 -12.7124 -2.3654 -2.3654 -2.0131 -2.0131 -1.9566 -1.9566 -0.7534 -0.7534 -0.5679 -0.5679 -0.5140 -0.5140 6.2074 6.2074 8.0526 8.0526 k = 0.0000 0.1125-0.0000 ( 2545 PWs) bands (ev): -14.6720 -14.6720 -12.7148 -12.7148 -2.3689 -2.3689 -2.0160 -2.0160 -1.9470 -1.9470 -0.7716 -0.7716 -0.5867 -0.5867 -0.5229 -0.5229 6.2586 6.2586 8.0733 8.0733 k = 0.0000 0.1250-0.0000 ( 2545 PWs) bands (ev): -14.6670 -14.6670 -12.7173 -12.7173 -2.3736 -2.3736 -2.0181 -2.0181 -1.9364 -1.9364 -0.7927 -0.7927 -0.6059 -0.6059 -0.5327 -0.5327 6.3143 6.3143 8.0963 8.0963 k = 0.0000 0.1375-0.0000 ( 2553 PWs) bands (ev): -14.6615 -14.6615 -12.7201 -12.7201 -2.3796 -2.3796 -2.0192 -2.0192 -1.9246 -1.9246 -0.8166 -0.8166 -0.6252 -0.6252 -0.5436 -0.5436 6.3741 6.3741 8.1216 8.1216 k = 0.0000 0.1500-0.0000 ( 2565 PWs) bands (ev): -14.6556 -14.6556 -12.7232 -12.7232 -2.3871 -2.3871 -2.0189 -2.0189 -1.9119 -1.9119 -0.8432 -0.8432 -0.6443 -0.6443 -0.5554 -0.5554 6.4374 6.4374 8.1492 8.1492 k = 0.0000 0.1625-0.0000 ( 2557 PWs) bands (ev): -14.6493 -14.6493 -12.7264 -12.7264 -2.3962 -2.3962 -2.0172 -2.0172 -1.8981 -1.8981 -0.8723 -0.8723 -0.6632 -0.6632 -0.5682 -0.5682 6.5039 6.5039 8.1790 8.1790 k = 0.0000 0.1750-0.0000 ( 2557 PWs) bands (ev): -14.6427 -14.6427 -12.7298 -12.7298 -2.4070 -2.4070 -2.0138 -2.0138 -1.8833 -1.8833 -0.9036 -0.9036 -0.6819 -0.6819 -0.5820 -0.5820 6.5732 6.5732 8.2110 8.2110 k = 0.0000 0.1875-0.0000 ( 2553 PWs) bands (ev): -14.6357 -14.6357 -12.7335 -12.7335 -2.4193 -2.4193 -2.0088 -2.0088 -1.8675 -1.8675 -0.9367 -0.9367 -0.7005 -0.7005 -0.5967 -0.5967 6.6447 6.6447 8.2451 8.2451 k = 0.0000 0.2000-0.0000 ( 2545 PWs) bands (ev): -14.6285 -14.6285 -12.7373 -12.7373 -2.4331 -2.4331 -2.0020 -2.0020 -1.8508 -1.8508 -0.9711 -0.9711 -0.7190 -0.7190 -0.6123 -0.6123 6.7183 6.7183 8.2813 8.2813 k = 0.0000 0.2125-0.0000 ( 2541 PWs) bands (ev): -14.6210 -14.6210 -12.7412 -12.7412 -2.4482 -2.4482 -1.9936 -1.9936 -1.8332 -1.8332 -1.0066 -1.0066 -0.7375 -0.7375 -0.6288 -0.6288 6.7934 6.7934 8.3194 8.3194 k = 0.0000 0.2250-0.0000 ( 2549 PWs) bands (ev): -14.6134 -14.6134 -12.7453 -12.7453 -2.4645 -2.4645 -1.9837 -1.9837 -1.8147 -1.8147 -1.0426 -1.0426 -0.7562 -0.7562 -0.6462 -0.6462 6.8696 6.8696 8.3594 8.3594 k = 0.0000 0.2375-0.0000 ( 2549 PWs) bands (ev): -14.6056 -14.6056 -12.7495 -12.7495 -2.4817 -2.4817 -1.9722 -1.9722 -1.7953 -1.7953 -1.0789 -1.0789 -0.7751 -0.7751 -0.6644 -0.6644 6.9468 6.9468 8.4013 8.4013 k = 0.0000 0.2500-0.0000 ( 2545 PWs) bands (ev): -14.5977 -14.5977 -12.7538 -12.7538 -2.4996 -2.4996 -1.9595 -1.9595 -1.7751 -1.7751 -1.1152 -1.1152 -0.7942 -0.7942 -0.6834 -0.6834 7.0244 7.0244 8.4448 8.4448 k = 0.0000 0.2625-0.0000 ( 2545 PWs) bands (ev): -14.5897 -14.5897 -12.7581 -12.7581 -2.5179 -2.5179 -1.9455 -1.9455 -1.7542 -1.7542 -1.1511 -1.1511 -0.8135 -0.8135 -0.7032 -0.7032 7.1022 7.1022 8.4899 8.4899 k = 0.0000 0.2750-0.0000 ( 2553 PWs) bands (ev): -14.5817 -14.5817 -12.7625 -12.7625 -2.5366 -2.5366 -1.9305 -1.9305 -1.7326 -1.7326 -1.1865 -1.1865 -0.8331 -0.8331 -0.7238 -0.7238 7.1799 7.1799 8.5363 8.5363 k = 0.0000 0.2875-0.0000 ( 2553 PWs) bands (ev): -14.5738 -14.5738 -12.7669 -12.7669 -2.5553 -2.5553 -1.9146 -1.9146 -1.7102 -1.7102 -1.2211 -1.2211 -0.8529 -0.8529 -0.7450 -0.7450 7.2571 7.2571 8.5840 8.5840 k = 0.0000 0.3000-0.0000 ( 2553 PWs) bands (ev): -14.5660 -14.5660 -12.7712 -12.7712 -2.5739 -2.5739 -1.8978 -1.8978 -1.6873 -1.6873 -1.2546 -1.2546 -0.8728 -0.8728 -0.7669 -0.7669 7.3335 7.3335 8.6327 8.6327 k = 0.0000 0.3125-0.0000 ( 2545 PWs) bands (ev): -14.5582 -14.5582 -12.7755 -12.7755 -2.5922 -2.5922 -1.8804 -1.8804 -1.6637 -1.6637 -1.2870 -1.2870 -0.8929 -0.8929 -0.7894 -0.7894 7.4087 7.4087 8.6823 8.6823 k = 0.0000 0.3250-0.0000 ( 2561 PWs) bands (ev): -14.5507 -14.5507 -12.7798 -12.7798 -2.6101 -2.6101 -1.8625 -1.8625 -1.6397 -1.6397 -1.3181 -1.3181 -0.9130 -0.9130 -0.8125 -0.8125 7.4824 7.4824 8.7322 8.7322 k = 0.0000 0.3375-0.0000 ( 2561 PWs) bands (ev): -14.5435 -14.5435 -12.7839 -12.7839 -2.6273 -2.6273 -1.8443 -1.8443 -1.6152 -1.6152 -1.3476 -1.3476 -0.9330 -0.9330 -0.8361 -0.8361 7.5542 7.5542 8.7825 8.7825 k = 0.0000 0.3500-0.0000 ( 2565 PWs) bands (ev): -14.5365 -14.5365 -12.7879 -12.7879 -2.6438 -2.6438 -1.8259 -1.8259 -1.5904 -1.5904 -1.3755 -1.3755 -0.9529 -0.9529 -0.8600 -0.8600 7.6238 7.6238 8.8325 8.8325 k = 0.0000 0.3625-0.0000 ( 2553 PWs) bands (ev): -14.5298 -14.5298 -12.7917 -12.7917 -2.6595 -2.6595 -1.8074 -1.8074 -1.5653 -1.5653 -1.4017 -1.4017 -0.9725 -0.9725 -0.8843 -0.8843 7.6906 7.6906 8.8822 8.8822 k = 0.0000 0.3750-0.0000 ( 2569 PWs) bands (ev): -14.5236 -14.5236 -12.7953 -12.7953 -2.6741 -2.6741 -1.7891 -1.7891 -1.5400 -1.5400 -1.4260 -1.4260 -0.9917 -0.9917 -0.9088 -0.9088 7.7541 7.7541 8.9305 8.9305 k = 0.0000 0.3875-0.0000 ( 2569 PWs) bands (ev): -14.5178 -14.5178 -12.7987 -12.7987 -2.6876 -2.6876 -1.7712 -1.7712 -1.5148 -1.5148 -1.4484 -1.4484 -1.0103 -1.0103 -0.9333 -0.9333 7.8141 7.8141 8.9775 8.9775 k = 0.0000 0.4000-0.0000 ( 2569 PWs) bands (ev): -14.5124 -14.5124 -12.8018 -12.8018 -2.7000 -2.7000 -1.7538 -1.7538 -1.4897 -1.4897 -1.4688 -1.4688 -1.0280 -1.0280 -0.9578 -0.9578 7.8698 7.8698 9.0224 9.0224 k = 0.0000 0.4125-0.0000 ( 2561 PWs) bands (ev): -14.5076 -14.5076 -12.8046 -12.8046 -2.7110 -2.7110 -1.7373 -1.7373 -1.4871 -1.4871 -1.4650 -1.4650 -1.0446 -1.0446 -0.9819 -0.9819 7.9207 7.9207 9.0644 9.0644 k = 0.0000 0.4250-0.0000 ( 2557 PWs) bands (ev): -14.5034 -14.5034 -12.8071 -12.8071 -2.7208 -2.7208 -1.7218 -1.7218 -1.5033 -1.5033 -1.4409 -1.4409 -1.0599 -1.0599 -1.0055 -1.0055 7.9664 7.9664 9.1030 9.1030 k = 0.0000 0.4375-0.0000 ( 2557 PWs) bands (ev): -14.4997 -14.4997 -12.8092 -12.8092 -2.7291 -2.7291 -1.7078 -1.7078 -1.5173 -1.5173 -1.4181 -1.4181 -1.0736 -1.0736 -1.0279 -1.0279 8.0062 8.0062 9.1374 9.1374 k = 0.0000 0.4500-0.0000 ( 2573 PWs) bands (ev): -14.4967 -14.4967 -12.8110 -12.8110 -2.7360 -2.7360 -1.6955 -1.6955 -1.5291 -1.5291 -1.3969 -1.3969 -1.0854 -1.0854 -1.0487 -1.0487 8.0396 8.0396 9.1668 9.1668 k = 0.0000 0.4625-0.0000 ( 2573 PWs) bands (ev): -14.4943 -14.4943 -12.8124 -12.8124 -2.7414 -2.7414 -1.6854 -1.6854 -1.5385 -1.5385 -1.3783 -1.3783 -1.0950 -1.0950 -1.0670 -1.0670 8.0662 8.0662 9.1905 9.1905 k = 0.0000 0.4750-0.0000 ( 2565 PWs) bands (ev): -14.4926 -14.4926 -12.8134 -12.8134 -2.7453 -2.7453 -1.6777 -1.6777 -1.5454 -1.5454 -1.3635 -1.3635 -1.1020 -1.1020 -1.0816 -1.0816 8.0855 8.0855 9.2080 9.2080 k = 0.0000 0.4875-0.0000 ( 2560 PWs) bands (ev): -14.4916 -14.4916 -12.8140 -12.8140 -2.7477 -2.7477 -1.6729 -1.6729 -1.5496 -1.5496 -1.3538 -1.3538 -1.1064 -1.1064 -1.0913 -1.0913 8.0972 8.0972 9.2187 9.2187 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4912 -14.4912 -12.8142 -12.8142 -2.7484 -2.7484 -1.6712 -1.6712 -1.5511 -1.5511 -1.3504 -1.3504 -1.1078 -1.1078 -1.0946 -1.0946 8.1012 8.1012 9.2223 9.2223 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4912 -14.4912 -12.8142 -12.8142 -2.7484 -2.7484 -1.6712 -1.6712 -1.5511 -1.5511 -1.3504 -1.3504 -1.1078 -1.1078 -1.0946 -1.0946 8.1012 8.1012 9.2223 9.2223 k = 0.0125 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4911 -14.4911 -12.8141 -12.8141 -2.7494 -2.7494 -1.6813 -1.6813 -1.5478 -1.5478 -1.3448 -1.3448 -1.1073 -1.1073 -1.0941 -1.0941 8.1033 8.1033 9.2246 9.2246 k = 0.0250 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4906 -14.4906 -12.8138 -12.8138 -2.7522 -2.7522 -1.7077 -1.7077 -1.5408 -1.5408 -1.3292 -1.3292 -1.1060 -1.1060 -1.0924 -1.0924 8.1096 8.1096 9.2317 9.2317 k = 0.0375 0.5000-0.0000 ( 2568 PWs) bands (ev): -14.4897 -14.4897 -12.8134 -12.8134 -2.7569 -2.7569 -1.7441 -1.7441 -1.5340 -1.5340 -1.3058 -1.3058 -1.1042 -1.1042 -1.0891 -1.0891 8.1199 8.1199 9.2435 9.2436 k = 0.0500 0.5000-0.0000 ( 2566 PWs) bands (ev): -14.4886 -14.4886 -12.8127 -12.8127 -2.7634 -2.7634 -1.7867 -1.7867 -1.5286 -1.5286 -1.2773 -1.2773 -1.1024 -1.1024 -1.0840 -1.0840 8.1338 8.1338 9.2606 9.2606 k = 0.0625 0.5000-0.0000 ( 2566 PWs) bands (ev): -14.4871 -14.4871 -12.8118 -12.8118 -2.7717 -2.7717 -1.8334 -1.8334 -1.5243 -1.5243 -1.2459 -1.2459 -1.1007 -1.1007 -1.0768 -1.0768 8.1510 8.1510 9.2830 9.2830 k = 0.0750 0.5000-0.0000 ( 2558 PWs) bands (ev): -14.4854 -14.4854 -12.8107 -12.8107 -2.7816 -2.7816 -1.8828 -1.8828 -1.5209 -1.5209 -1.2132 -1.2132 -1.0991 -1.0991 -1.0678 -1.0678 8.1708 8.1708 9.3111 9.3111 k = 0.0875 0.5000-0.0000 ( 2554 PWs) bands (ev): -14.4833 -14.4833 -12.8095 -12.8095 -2.7931 -2.7931 -1.9342 -1.9342 -1.5179 -1.5179 -1.1801 -1.1801 -1.0974 -1.0974 -1.0570 -1.0570 8.1927 8.1927 9.3454 9.3454 k = 0.1000 0.5000-0.0000 ( 2558 PWs) bands (ev): -14.4810 -14.4810 -12.8081 -12.8081 -2.8061 -2.8061 -1.9870 -1.9870 -1.5152 -1.5152 -1.1475 -1.1475 -1.0956 -1.0956 -1.0446 -1.0446 8.2159 8.2159 9.3863 9.3863 k = 0.1125 0.5000-0.0000 ( 2556 PWs) bands (ev): -14.4783 -14.4783 -12.8065 -12.8065 -2.8205 -2.8205 -2.0410 -2.0410 -1.5125 -1.5125 -1.1159 -1.1159 -1.0936 -1.0936 -1.0305 -1.0305 8.2398 8.2398 9.4341 9.4341 k = 0.1250 0.5000-0.0000 ( 2548 PWs) bands (ev): -14.4755 -14.4755 -12.8048 -12.8048 -2.8362 -2.8362 -2.0956 -2.0956 -1.5098 -1.5098 -1.0934 -1.0934 -1.0836 -1.0836 -1.0149 -1.0149 8.2636 8.2636 9.4881 9.4881 k = 0.1375 0.5000-0.0000 ( 2552 PWs) bands (ev): -14.4723 -14.4723 -12.8030 -12.8030 -2.8530 -2.8530 -2.1507 -2.1507 -1.5069 -1.5069 -1.0904 -1.0904 -1.0557 -1.0557 -0.9976 -0.9976 8.2870 8.2870 9.5078 9.5078 k = 0.1500 0.5000-0.0000 ( 2552 PWs) bands (ev): -14.4690 -14.4690 -12.8010 -12.8010 -2.8708 -2.8708 -2.2060 -2.2060 -1.5039 -1.5039 -1.0882 -1.0882 -1.0289 -1.0289 -0.9784 -0.9784 8.3092 8.3092 9.4195 9.4195 k = 0.1625 0.5000-0.0000 ( 2552 PWs) bands (ev): -14.4655 -14.4655 -12.7989 -12.7989 -2.8896 -2.8896 -2.2612 -2.2612 -1.5008 -1.5008 -1.0859 -1.0859 -1.0043 -1.0043 -0.9575 -0.9575 8.3300 8.3300 9.3239 9.3239 k = 0.1750 0.5000-0.0000 ( 2552 PWs) bands (ev): -14.4617 -14.4617 -12.7967 -12.7967 -2.9092 -2.9092 -2.3162 -2.3162 -1.4974 -1.4974 -1.0835 -1.0835 -0.9816 -0.9816 -0.9352 -0.9352 8.3491 8.3491 9.2268 9.2268 k = 0.1875 0.5000-0.0000 ( 2552 PWs) bands (ev): -14.4578 -14.4578 -12.7943 -12.7943 -2.9294 -2.9294 -2.3706 -2.3706 -1.4939 -1.4939 -1.0811 -1.0811 -0.9605 -0.9605 -0.9121 -0.9121 8.3664 8.3664 9.1295 9.1295 k = 0.2000 0.5000-0.0000 ( 2554 PWs) bands (ev): -14.4538 -14.4538 -12.7920 -12.7920 -2.9502 -2.9502 -2.4243 -2.4243 -1.4901 -1.4901 -1.0786 -1.0786 -0.9404 -0.9404 -0.8887 -0.8887 8.3818 8.3818 9.0328 9.0328 k = 0.2125 0.5000-0.0000 ( 2558 PWs) bands (ev): -14.4497 -14.4497 -12.7895 -12.7895 -2.9714 -2.9714 -2.4772 -2.4772 -1.4863 -1.4863 -1.0760 -1.0760 -0.9210 -0.9210 -0.8656 -0.8656 8.3953 8.3953 8.9372 8.9372 k = 0.2250 0.5000-0.0000 ( 2558 PWs) bands (ev): -14.4455 -14.4455 -12.7870 -12.7870 -2.9929 -2.9929 -2.5289 -2.5289 -1.4822 -1.4822 -1.0734 -1.0734 -0.9020 -0.9020 -0.8430 -0.8430 8.4070 8.4070 8.8433 8.8433 k = 0.2375 0.5000-0.0000 ( 2558 PWs) bands (ev): -14.4412 -14.4412 -12.7845 -12.7845 -3.0147 -3.0147 -2.5793 -2.5793 -1.4781 -1.4781 -1.0707 -1.0707 -0.8835 -0.8835 -0.8212 -0.8212 8.4171 8.4171 8.7515 8.7515 k = 0.2500 0.5000-0.0000 ( 2562 PWs) bands (ev): -14.4369 -14.4369 -12.7819 -12.7819 -3.0367 -3.0367 -2.6282 -2.6282 -1.4739 -1.4739 -1.0681 -1.0681 -0.8654 -0.8654 -0.8002 -0.8002 8.4256 8.4256 8.6622 8.6622 k = 0.2625 0.5000-0.0000 ( 2562 PWs) bands (ev): -14.4326 -14.4326 -12.7793 -12.7793 -3.0586 -3.0586 -2.6754 -2.6754 -1.4696 -1.4696 -1.0654 -1.0654 -0.8476 -0.8476 -0.7800 -0.7800 8.4328 8.4328 8.5757 8.5757 k = 0.2750 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4282 -14.4282 -12.7768 -12.7768 -3.0806 -3.0806 -2.7208 -2.7208 -1.4653 -1.4653 -1.0627 -1.0627 -0.8304 -0.8304 -0.7608 -0.7608 8.4386 8.4386 8.4924 8.4924 k = 0.2875 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4240 -14.4240 -12.7743 -12.7743 -3.1024 -3.1024 -2.7641 -2.7641 -1.4609 -1.4609 -1.0601 -1.0601 -0.8137 -0.8137 -0.7424 -0.7424 8.4117 8.4117 8.4441 8.4441 k = 0.3000 0.5000-0.0000 ( 2556 PWs) bands (ev): -14.4198 -14.4198 -12.7718 -12.7718 -3.1239 -3.1239 -2.8053 -2.8053 -1.4566 -1.4566 -1.0575 -1.0575 -0.7975 -0.7975 -0.7250 -0.7250 8.3354 8.3354 8.4478 8.4478 k = 0.3125 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4157 -14.4157 -12.7694 -12.7694 -3.1452 -3.1452 -2.8441 -2.8441 -1.4524 -1.4524 -1.0550 -1.0550 -0.7821 -0.7821 -0.7085 -0.7085 8.2626 8.2626 8.4509 8.4509 k = 0.3250 0.5000-0.0000 ( 2564 PWs) bands (ev): -14.4117 -14.4117 -12.7670 -12.7670 -3.1661 -3.1661 -2.8805 -2.8805 -1.4483 -1.4483 -1.0526 -1.0526 -0.7673 -0.7673 -0.6930 -0.6930 8.1937 8.1937 8.4532 8.4532 k = 0.3375 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4079 -14.4079 -12.7648 -12.7648 -3.1864 -3.1864 -2.9144 -2.9144 -1.4443 -1.4443 -1.0503 -1.0503 -0.7533 -0.7533 -0.6784 -0.6784 8.1289 8.1289 8.4550 8.4550 k = 0.3500 0.5000-0.0000 ( 2562 PWs) bands (ev): -14.4042 -14.4042 -12.7626 -12.7626 -3.2062 -3.2062 -2.9457 -2.9457 -1.4404 -1.4404 -1.0480 -1.0480 -0.7402 -0.7402 -0.6647 -0.6647 8.0683 8.0683 8.4562 8.4562 k = 0.3625 0.5000-0.0000 ( 2558 PWs) bands (ev): -14.4008 -14.4008 -12.7606 -12.7606 -3.2251 -3.2251 -2.9742 -2.9742 -1.4368 -1.4368 -1.0459 -1.0459 -0.7280 -0.7280 -0.6520 -0.6520 8.0121 8.0121 8.4571 8.4571 k = 0.3750 0.5000-0.0000 ( 2562 PWs) bands (ev): -14.3975 -14.3975 -12.7587 -12.7587 -3.2432 -3.2432 -3.0002 -3.0002 -1.4333 -1.4333 -1.0439 -1.0439 -0.7167 -0.7167 -0.6403 -0.6403 7.9603 7.9603 8.4575 8.4575 k = 0.3875 0.5000-0.0000 ( 2546 PWs) bands (ev): -14.3945 -14.3945 -12.7569 -12.7569 -3.2602 -3.2602 -3.0234 -3.0234 -1.4301 -1.4301 -1.0421 -1.0421 -0.7065 -0.7065 -0.6296 -0.6296 7.9132 7.9132 8.4578 8.4578 k = 0.4000 0.5000-0.0000 ( 2550 PWs) bands (ev): -14.3918 -14.3918 -12.7553 -12.7553 -3.2760 -3.2760 -3.0440 -3.0440 -1.4272 -1.4272 -1.0405 -1.0405 -0.6972 -0.6972 -0.6200 -0.6200 7.8707 7.8707 8.4579 8.4579 k = 0.4125 0.5000-0.0000 ( 2546 PWs) bands (ev): -14.3893 -14.3893 -12.7539 -12.7539 -3.2904 -3.2904 -3.0620 -3.0620 -1.4245 -1.4245 -1.0390 -1.0390 -0.6889 -0.6889 -0.6114 -0.6114 7.8331 7.8331 8.4578 8.4578 k = 0.4250 0.5000-0.0000 ( 2546 PWs) bands (ev): -14.3872 -14.3872 -12.7526 -12.7526 -3.3033 -3.3033 -3.0774 -3.0774 -1.4222 -1.4222 -1.0376 -1.0376 -0.6818 -0.6818 -0.6039 -0.6039 7.8002 7.8002 8.4576 8.4576 k = 0.4375 0.5000-0.0000 ( 2546 PWs) bands (ev): -14.3853 -14.3853 -12.7515 -12.7515 -3.3144 -3.3144 -3.0904 -3.0904 -1.4202 -1.4202 -1.0365 -1.0365 -0.6757 -0.6757 -0.5974 -0.5974 7.7724 7.7724 8.4573 8.4573 k = 0.4500 0.5000-0.0000 ( 2540 PWs) bands (ev): -14.3838 -14.3838 -12.7506 -12.7506 -3.3238 -3.3238 -3.1009 -3.1009 -1.4185 -1.4185 -1.0356 -1.0356 -0.6707 -0.6707 -0.5921 -0.5921 7.7495 7.7495 8.4571 8.4571 k = 0.4625 0.5000-0.0000 ( 2538 PWs) bands (ev): -14.3826 -14.3826 -12.7499 -12.7499 -3.3311 -3.3311 -3.1090 -3.1090 -1.4172 -1.4172 -1.0348 -1.0348 -0.6668 -0.6668 -0.5880 -0.5880 7.7316 7.7316 8.4569 8.4569 k = 0.4750 0.5000-0.0000 ( 2544 PWs) bands (ev): -14.3817 -14.3817 -12.7494 -12.7494 -3.3365 -3.3365 -3.1148 -3.1148 -1.4163 -1.4163 -1.0343 -1.0343 -0.6640 -0.6640 -0.5850 -0.5850 7.7188 7.7188 8.4567 8.4567 k = 0.4875 0.5000-0.0000 ( 2544 PWs) bands (ev): -14.3812 -14.3812 -12.7491 -12.7491 -3.3397 -3.3397 -3.1182 -3.1182 -1.4157 -1.4157 -1.0340 -1.0340 -0.6623 -0.6623 -0.5832 -0.5832 7.7111 7.7111 8.4566 8.4566 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -14.3810 -14.3810 -12.7490 -12.7490 -3.3408 -3.3408 -3.1194 -3.1194 -1.4155 -1.4155 -1.0339 -1.0339 -0.6618 -0.6618 -0.5826 -0.5826 7.7086 7.7086 8.4565 8.4565 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -14.3810 -14.3810 -12.7490 -12.7490 -3.3408 -3.3408 -3.1194 -3.1194 -1.4155 -1.4155 -1.0339 -1.0339 -0.6618 -0.6618 -0.5826 -0.5826 7.7086 7.7086 8.4565 8.4565 k = 0.4911 0.4911-0.0000 ( 2544 PWs) bands (ev): -14.3812 -14.3812 -12.7491 -12.7491 -3.3397 -3.3397 -3.1182 -3.1182 -1.4157 -1.4157 -1.0340 -1.0340 -0.6623 -0.6623 -0.5832 -0.5832 7.7112 7.7112 8.4566 8.4566 k = 0.4821 0.4821-0.0000 ( 2544 PWs) bands (ev): -14.3817 -14.3817 -12.7494 -12.7494 -3.3364 -3.3364 -3.1147 -3.1147 -1.4163 -1.4163 -1.0343 -1.0343 -0.6641 -0.6641 -0.5850 -0.5850 7.7190 7.7190 8.4567 8.4567 k = 0.4732 0.4732-0.0000 ( 2542 PWs) bands (ev): -14.3826 -14.3826 -12.7499 -12.7499 -3.3309 -3.3309 -3.1088 -3.1088 -1.4173 -1.4173 -1.0348 -1.0348 -0.6673 -0.6673 -0.5877 -0.5877 7.7319 7.7319 8.4568 8.4568 k = 0.4643 0.4643-0.0000 ( 2554 PWs) bands (ev): -14.3839 -14.3839 -12.7506 -12.7506 -3.3234 -3.3234 -3.1005 -3.1005 -1.4188 -1.4188 -1.0354 -1.0354 -0.6721 -0.6721 -0.5910 -0.5910 7.7499 7.7499 8.4570 8.4570 k = 0.4554 0.4554-0.0000 ( 2550 PWs) bands (ev): -14.3855 -14.3855 -12.7515 -12.7515 -3.3138 -3.3138 -3.0898 -3.0898 -1.4208 -1.4208 -1.0360 -1.0360 -0.6789 -0.6789 -0.5945 -0.5945 7.7727 7.7727 8.4572 8.4572 k = 0.4464 0.4464-0.0000 ( 2550 PWs) bands (ev): -14.3875 -14.3875 -12.7526 -12.7526 -3.3023 -3.3023 -3.0766 -3.0766 -1.4235 -1.4235 -1.0366 -1.0366 -0.6880 -0.6880 -0.5979 -0.5979 7.8001 7.8001 8.4574 8.4574 k = 0.4375 0.4375-0.0000 ( 2550 PWs) bands (ev): -14.3898 -14.3898 -12.7537 -12.7537 -3.2890 -3.2890 -3.0608 -3.0608 -1.4268 -1.4268 -1.0370 -1.0370 -0.6997 -0.6997 -0.6008 -0.6008 7.8317 7.8317 8.4575 8.4575 k = 0.4286 0.4286-0.0000 ( 2546 PWs) bands (ev): -14.3925 -14.3925 -12.7550 -12.7550 -3.2741 -3.2741 -3.0425 -3.0425 -1.4309 -1.4309 -1.0371 -1.0371 -0.7139 -0.7139 -0.6030 -0.6030 7.8672 7.8672 8.4577 8.4577 k = 0.4196 0.4196-0.0000 ( 2554 PWs) bands (ev): -14.3956 -14.3956 -12.7564 -12.7564 -3.2576 -3.2576 -3.0215 -3.0215 -1.4359 -1.4359 -1.0368 -1.0368 -0.7305 -0.7305 -0.6047 -0.6047 7.9059 7.9059 8.4581 8.4581 k = 0.4107 0.4107-0.0000 ( 2562 PWs) bands (ev): -14.3990 -14.3990 -12.7579 -12.7579 -3.2397 -3.2397 -2.9978 -2.9978 -1.4418 -1.4418 -1.0360 -1.0360 -0.7495 -0.7495 -0.6057 -0.6057 7.9470 7.9470 8.4590 8.4590 k = 0.4018 0.4018-0.0000 ( 2566 PWs) bands (ev): -14.4029 -14.4029 -12.7594 -12.7594 -3.2205 -3.2205 -2.9714 -2.9714 -1.4488 -1.4488 -1.0346 -1.0346 -0.7705 -0.7705 -0.6061 -0.6061 7.9893 7.9893 8.4611 8.4611 k = 0.3929 0.3929-0.0000 ( 2566 PWs) bands (ev): -14.4071 -14.4071 -12.7609 -12.7609 -3.2002 -3.2002 -2.9423 -2.9423 -1.4568 -1.4568 -1.0325 -1.0325 -0.7933 -0.7933 -0.6062 -0.6062 8.0314 8.0314 8.4653 8.4653 k = 0.3839 0.3839-0.0000 ( 2562 PWs) bands (ev): -14.4117 -14.4117 -12.7624 -12.7624 -3.1789 -3.1789 -2.9106 -2.9106 -1.4660 -1.4660 -1.0297 -1.0297 -0.8177 -0.8177 -0.6058 -0.6058 8.0710 8.0710 8.4732 8.4732 k = 0.3750 0.3750-0.0000 ( 2562 PWs) bands (ev): -14.4166 -14.4166 -12.7638 -12.7638 -3.1565 -3.1565 -2.8762 -2.8762 -1.4763 -1.4763 -1.0262 -1.0262 -0.8432 -0.8432 -0.6051 -0.6051 8.1050 8.1050 8.4870 8.4870 k = 0.3661 0.3661-0.0000 ( 2564 PWs) bands (ev): -14.4219 -14.4219 -12.7652 -12.7652 -3.1333 -3.1333 -2.8394 -2.8394 -1.4878 -1.4878 -1.0221 -1.0221 -0.8697 -0.8697 -0.6042 -0.6042 8.1306 8.1306 8.5089 8.5089 k = 0.3571 0.3571-0.0000 ( 2564 PWs) bands (ev): -14.4276 -14.4276 -12.7664 -12.7664 -3.1093 -3.1093 -2.8001 -2.8001 -1.5003 -1.5003 -1.0177 -1.0177 -0.8964 -0.8964 -0.6030 -0.6030 8.1453 8.1453 8.5404 8.5404 k = 0.3482 0.3482-0.0000 ( 2564 PWs) bands (ev): -14.4337 -14.4337 -12.7676 -12.7676 -3.0844 -3.0844 -2.7586 -2.7586 -1.5138 -1.5138 -1.0140 -1.0140 -0.9223 -0.9223 -0.6016 -0.6016 8.1485 8.1485 8.5812 8.5812 k = 0.3393 0.3393-0.0000 ( 2562 PWs) bands (ev): -14.4401 -14.4401 -12.7685 -12.7685 -3.0589 -3.0589 -2.7151 -2.7151 -1.5282 -1.5282 -1.0133 -1.0133 -0.9449 -0.9449 -0.6000 -0.6000 8.1409 8.1409 8.6295 8.6295 k = 0.3304 0.3304-0.0000 ( 2562 PWs) bands (ev): -14.4468 -14.4468 -12.7693 -12.7693 -3.0327 -3.0327 -2.6697 -2.6697 -1.5435 -1.5435 -1.0210 -1.0210 -0.9585 -0.9585 -0.5983 -0.5983 8.1240 8.1240 8.6826 8.6826 k = 0.3214 0.3214-0.0000 ( 2562 PWs) bands (ev): -14.4539 -14.4539 -12.7698 -12.7698 -3.0059 -3.0059 -2.6227 -2.6227 -1.5595 -1.5595 -1.0401 -1.0401 -0.9600 -0.9600 -0.5964 -0.5964 8.0993 8.0993 8.7377 8.7377 k = 0.3125 0.3125-0.0000 ( 2570 PWs) bands (ev): -14.4612 -14.4612 -12.7702 -12.7702 -2.9784 -2.9784 -2.5743 -2.5743 -1.5760 -1.5760 -1.0654 -1.0654 -0.9544 -0.9544 -0.5943 -0.5943 8.0677 8.0677 8.7922 8.7922 k = 0.3036 0.3036-0.0000 ( 2578 PWs) bands (ev): -14.4689 -14.4689 -12.7703 -12.7703 -2.9504 -2.9504 -2.5249 -2.5249 -1.5929 -1.5929 -1.0931 -1.0931 -0.9453 -0.9453 -0.5921 -0.5921 8.0300 8.0300 8.8436 8.8436 k = 0.2946 0.2946-0.0000 ( 2578 PWs) bands (ev): -14.4769 -14.4769 -12.7701 -12.7701 -2.9220 -2.9220 -2.4747 -2.4747 -1.6101 -1.6101 -1.1212 -1.1212 -0.9345 -0.9345 -0.5898 -0.5898 7.9870 7.9870 8.8895 8.8895 k = 0.2857 0.2857-0.0000 ( 2580 PWs) bands (ev): -14.4851 -14.4851 -12.7697 -12.7697 -2.8931 -2.8931 -2.4243 -2.4243 -1.6274 -1.6274 -1.1489 -1.1489 -0.9225 -0.9225 -0.5874 -0.5874 7.9388 7.9388 8.9277 8.9277 k = 0.2768 0.2768-0.0000 ( 2576 PWs) bands (ev): -14.4935 -14.4935 -12.7691 -12.7691 -2.8638 -2.8638 -2.3740 -2.3740 -1.6445 -1.6445 -1.1757 -1.1757 -0.9097 -0.9097 -0.5849 -0.5849 7.8859 7.8859 8.9563 8.9563 k = 0.2679 0.2679-0.0000 ( 2576 PWs) bands (ev): -14.5021 -14.5021 -12.7681 -12.7681 -2.8343 -2.8343 -2.3245 -2.3245 -1.6614 -1.6614 -1.2008 -1.2008 -0.8962 -0.8962 -0.5823 -0.5823 7.8287 7.8287 8.9736 8.9736 k = 0.2589 0.2589-0.0000 ( 2560 PWs) bands (ev): -14.5109 -14.5109 -12.7670 -12.7670 -2.8046 -2.8046 -2.2763 -2.2763 -1.6778 -1.6778 -1.2238 -1.2238 -0.8822 -0.8822 -0.5795 -0.5795 7.7672 7.7672 8.9789 8.9789 k = 0.2500 0.2500-0.0000 ( 2556 PWs) bands (ev): -14.5198 -14.5198 -12.7655 -12.7655 -2.7748 -2.7748 -2.2303 -2.2303 -1.6934 -1.6934 -1.2441 -1.2441 -0.8678 -0.8678 -0.5766 -0.5766 7.7020 7.7020 8.9719 8.9719 k = 0.2411 0.2411-0.0000 ( 2556 PWs) bands (ev): -14.5289 -14.5289 -12.7638 -12.7638 -2.7449 -2.7449 -2.1873 -2.1873 -1.7083 -1.7083 -1.2607 -1.2607 -0.8531 -0.8531 -0.5737 -0.5737 7.6333 7.6333 8.9535 8.9535 k = 0.2321 0.2321-0.0000 ( 2566 PWs) bands (ev): -14.5380 -14.5380 -12.7619 -12.7619 -2.7152 -2.7152 -2.1483 -2.1483 -1.7221 -1.7221 -1.2730 -1.2730 -0.8382 -0.8382 -0.5706 -0.5706 7.5614 7.5614 8.9248 8.9248 k = 0.2232 0.2232-0.0000 ( 2566 PWs) bands (ev): -14.5472 -14.5472 -12.7598 -12.7598 -2.6857 -2.6857 -2.1141 -2.1141 -1.7349 -1.7349 -1.2800 -1.2800 -0.8231 -0.8231 -0.5674 -0.5674 7.4866 7.4866 8.8876 8.8876 k = 0.2143 0.2143-0.0000 ( 2558 PWs) bands (ev): -14.5564 -14.5564 -12.7575 -12.7575 -2.6565 -2.6565 -2.0856 -2.0856 -1.7468 -1.7468 -1.2807 -1.2807 -0.8080 -0.8080 -0.5642 -0.5642 7.4094 7.4094 8.8438 8.8438 k = 0.2054 0.2054-0.0000 ( 2558 PWs) bands (ev): -14.5655 -14.5655 -12.7549 -12.7549 -2.6279 -2.6279 -2.0632 -2.0632 -1.7580 -1.7580 -1.2744 -1.2744 -0.7929 -0.7929 -0.5607 -0.5607 7.3302 7.3302 8.7948 8.7948 k = 0.1964 0.1964-0.0000 ( 2558 PWs) bands (ev): -14.5746 -14.5746 -12.7523 -12.7523 -2.5999 -2.5999 -2.0468 -2.0468 -1.7691 -1.7691 -1.2609 -1.2609 -0.7779 -0.7779 -0.5572 -0.5572 7.2493 7.2493 8.7423 8.7423 k = 0.1875 0.1875-0.0000 ( 2560 PWs) bands (ev): -14.5836 -14.5836 -12.7495 -12.7495 -2.5727 -2.5727 -2.0359 -2.0359 -1.7805 -1.7805 -1.2401 -1.2401 -0.7629 -0.7629 -0.5536 -0.5536 7.1673 7.1673 8.6877 8.6877 k = 0.1786 0.1786-0.0000 ( 2560 PWs) bands (ev): -14.5925 -14.5925 -12.7465 -12.7465 -2.5465 -2.5465 -2.0296 -2.0296 -1.7924 -1.7924 -1.2128 -1.2128 -0.7482 -0.7482 -0.5498 -0.5498 7.0846 7.0846 8.6320 8.6320 k = 0.1696 0.1696-0.0000 ( 2558 PWs) bands (ev): -14.6012 -14.6012 -12.7435 -12.7435 -2.5215 -2.5215 -2.0267 -2.0267 -1.8052 -1.8052 -1.1799 -1.1799 -0.7337 -0.7337 -0.5459 -0.5459 7.0017 7.0017 8.5762 8.5762 k = 0.1607 0.1607-0.0000 ( 2558 PWs) bands (ev): -14.6097 -14.6097 -12.7404 -12.7404 -2.4979 -2.4979 -2.0262 -2.0262 -1.8188 -1.8188 -1.1426 -1.1426 -0.7194 -0.7194 -0.5418 -0.5418 6.9190 6.9190 8.5209 8.5209 k = 0.1518 0.1518-0.0000 ( 2564 PWs) bands (ev): -14.6179 -14.6179 -12.7373 -12.7373 -2.4758 -2.4758 -2.0271 -2.0271 -1.8330 -1.8330 -1.1022 -1.1022 -0.7054 -0.7054 -0.5377 -0.5377 6.8371 6.8371 8.4669 8.4669 k = 0.1429 0.1429-0.0000 ( 2556 PWs) bands (ev): -14.6259 -14.6259 -12.7342 -12.7342 -2.4555 -2.4555 -2.0285 -2.0285 -1.8476 -1.8476 -1.0598 -1.0598 -0.6916 -0.6916 -0.5334 -0.5334 6.7564 6.7564 8.4145 8.4145 k = 0.1339 0.1339-0.0000 ( 2556 PWs) bands (ev): -14.6336 -14.6336 -12.7311 -12.7311 -2.4372 -2.4372 -2.0300 -2.0300 -1.8624 -1.8624 -1.0165 -1.0165 -0.6779 -0.6779 -0.5290 -0.5290 6.6775 6.6775 8.3641 8.3641 k = 0.1250 0.1250-0.0000 ( 2556 PWs) bands (ev): -14.6409 -14.6409 -12.7281 -12.7281 -2.4209 -2.4209 -2.0310 -2.0310 -1.8770 -1.8770 -0.9734 -0.9734 -0.6643 -0.6643 -0.5245 -0.5245 6.6008 6.6008 8.3161 8.3161 k = 0.1161 0.1161-0.0000 ( 2556 PWs) bands (ev): -14.6478 -14.6478 -12.7251 -12.7251 -2.4068 -2.4068 -2.0312 -2.0312 -1.8914 -1.8914 -0.9314 -0.9314 -0.6506 -0.6506 -0.5199 -0.5199 6.5268 6.5268 8.2708 8.2708 k = 0.1071 0.1071-0.0000 ( 2550 PWs) bands (ev): -14.6544 -14.6544 -12.7223 -12.7223 -2.3949 -2.3949 -2.0304 -2.0304 -1.9052 -1.9052 -0.8913 -0.8913 -0.6366 -0.6366 -0.5154 -0.5154 6.4560 6.4560 8.2282 8.2282 k = 0.0982 0.0982-0.0000 ( 2550 PWs) bands (ev): -14.6605 -14.6605 -12.7196 -12.7196 -2.3852 -2.3852 -2.0285 -2.0285 -1.9183 -1.9183 -0.8542 -0.8542 -0.6221 -0.6221 -0.5108 -0.5108 6.3889 6.3889 8.1886 8.1886 k = 0.0893 0.0893-0.0000 ( 2542 PWs) bands (ev): -14.6662 -14.6662 -12.7170 -12.7170 -2.3774 -2.3774 -2.0257 -2.0257 -1.9306 -1.9306 -0.8206 -0.8206 -0.6068 -0.6068 -0.5064 -0.5064 6.3259 6.3259 8.1521 8.1521 k = 0.0804 0.0804-0.0000 ( 2544 PWs) bands (ev): -14.6714 -14.6714 -12.7146 -12.7146 -2.3714 -2.3714 -2.0221 -2.0221 -1.9421 -1.9421 -0.7911 -0.7911 -0.5906 -0.5906 -0.5021 -0.5021 6.2674 6.2674 8.1188 8.1188 k = 0.0714 0.0714-0.0000 ( 2540 PWs) bands (ev): -14.6762 -14.6762 -12.7124 -12.7124 -2.3670 -2.3670 -2.0179 -2.0179 -1.9525 -1.9525 -0.7662 -0.7662 -0.5736 -0.5736 -0.4980 -0.4980 6.2139 6.2139 8.0888 8.0888 k = 0.0625 0.0625-0.0000 ( 2536 PWs) bands (ev): -14.6804 -14.6804 -12.7104 -12.7104 -2.3639 -2.3639 -2.0134 -2.0134 -1.9618 -1.9618 -0.7457 -0.7457 -0.5562 -0.5562 -0.4942 -0.4942 6.1656 6.1656 8.0622 8.0622 k = 0.0536 0.0536-0.0000 ( 2536 PWs) bands (ev): -14.6841 -14.6841 -12.7086 -12.7086 -2.3618 -2.3618 -2.0089 -2.0089 -1.9700 -1.9700 -0.7294 -0.7294 -0.5390 -0.5390 -0.4908 -0.4908 6.1231 6.1231 8.0390 8.0390 k = 0.0446 0.0446-0.0000 ( 2532 PWs) bands (ev): -14.6872 -14.6872 -12.7071 -12.7071 -2.3605 -2.3605 -2.0046 -2.0046 -1.9770 -1.9770 -0.7167 -0.7167 -0.5229 -0.5229 -0.4878 -0.4878 6.0865 6.0865 8.0193 8.0193 k = 0.0357 0.0357-0.0000 ( 2532 PWs) bands (ev): -14.6898 -14.6898 -12.7058 -12.7058 -2.3597 -2.3597 -2.0007 -2.0007 -1.9828 -1.9828 -0.7072 -0.7072 -0.5085 -0.5085 -0.4852 -0.4852 6.0562 6.0562 8.0031 8.0031 k = 0.0268 0.0268-0.0000 ( 2532 PWs) bands (ev): -14.6918 -14.6918 -12.7048 -12.7048 -2.3593 -2.3593 -1.9975 -1.9975 -1.9873 -1.9873 -0.7002 -0.7002 -0.4967 -0.4967 -0.4832 -0.4832 6.0323 6.0323 7.9905 7.9905 k = 0.0179 0.0179-0.0000 ( 2532 PWs) bands (ev): -14.6933 -14.6933 -12.7041 -12.7041 -2.3591 -2.3591 -1.9952 -1.9952 -1.9906 -1.9906 -0.6955 -0.6955 -0.4878 -0.4878 -0.4817 -0.4817 6.0151 6.0151 7.9815 7.9815 k = 0.0089 0.0089-0.0000 ( 2532 PWs) bands (ev): -14.6941 -14.6941 -12.7037 -12.7037 -2.3590 -2.3590 -1.9937 -1.9937 -1.9925 -1.9925 -0.6928 -0.6928 -0.4823 -0.4823 -0.4808 -0.4808 6.0048 6.0048 7.9761 7.9761 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -14.6944 -14.6944 -12.7035 -12.7035 -2.3589 -2.3589 -1.9932 -1.9932 -1.9932 -1.9932 -0.6919 -0.6919 -0.4805 -0.4805 -0.4805 -0.4805 6.0013 6.0013 7.9743 7.9743 k = 0.0000 0.0000 0.0000 ( 2517 PWs) bands (ev): -14.6944 -14.6944 -12.7035 -12.7035 -2.3589 -2.3589 -1.9932 -1.9932 -1.9932 -1.9932 -0.6919 -0.6919 -0.4805 -0.4805 -0.4805 -0.4805 6.0013 6.0013 7.9743 7.9743 k = 0.0072 0.0072 0.0072 ( 2529 PWs) bands (ev): -14.6941 -14.6941 -12.7037 -12.7037 -2.3590 -2.3590 -1.9937 -1.9937 -1.9925 -1.9925 -0.6928 -0.6928 -0.4824 -0.4824 -0.4807 -0.4807 6.0047 6.0047 7.9765 7.9766 k = 0.0145 0.0145 0.0145 ( 2532 PWs) bands (ev): -14.6933 -14.6933 -12.7041 -12.7041 -2.3591 -2.3591 -1.9952 -1.9952 -1.9905 -1.9905 -0.6955 -0.6955 -0.4879 -0.4879 -0.4815 -0.4815 6.0150 6.0150 7.9834 7.9834 k = 0.0217 0.0217 0.0217 ( 2532 PWs) bands (ev): -14.6918 -14.6918 -12.7048 -12.7048 -2.3593 -2.3593 -1.9978 -1.9978 -1.9871 -1.9871 -0.7002 -0.7002 -0.4969 -0.4969 -0.4826 -0.4826 6.0320 6.0320 7.9949 7.9949 k = 0.0290 0.0290 0.0290 ( 2532 PWs) bands (ev): -14.6898 -14.6898 -12.7058 -12.7058 -2.3597 -2.3597 -2.0014 -2.0014 -1.9823 -1.9823 -0.7072 -0.7072 -0.5088 -0.5088 -0.4843 -0.4843 6.0556 6.0556 8.0109 8.0109 k = 0.0362 0.0362 0.0362 ( 2532 PWs) bands (ev): -14.6873 -14.6873 -12.7070 -12.7070 -2.3604 -2.3604 -2.0059 -2.0059 -1.9759 -1.9759 -0.7170 -0.7170 -0.5231 -0.5231 -0.4864 -0.4864 6.0856 6.0856 8.0314 8.0314 k = 0.0435 0.0435 0.0435 ( 2535 PWs) bands (ev): -14.6842 -14.6842 -12.7085 -12.7085 -2.3616 -2.3616 -2.0114 -2.0114 -1.9679 -1.9679 -0.7301 -0.7301 -0.5387 -0.5387 -0.4891 -0.4891 6.1220 6.1220 8.0563 8.0563 k = 0.0507 0.0507 0.0507 ( 2544 PWs) bands (ev): -14.6805 -14.6805 -12.7102 -12.7102 -2.3635 -2.3635 -2.0179 -2.0179 -1.9584 -1.9584 -0.7472 -0.7472 -0.5550 -0.5550 -0.4922 -0.4922 6.1644 6.1644 8.0856 8.0856 k = 0.0580 0.0580 0.0580 ( 2544 PWs) bands (ev): -14.6763 -14.6763 -12.7122 -12.7122 -2.3660 -2.3660 -2.0252 -2.0252 -1.9471 -1.9471 -0.7688 -0.7688 -0.5709 -0.5709 -0.4958 -0.4958 6.2125 6.2125 8.1193 8.1193 k = 0.0652 0.0652 0.0652 ( 2544 PWs) bands (ev): -14.6717 -14.6717 -12.7143 -12.7143 -2.3694 -2.3694 -2.0333 -2.0333 -1.9342 -1.9342 -0.7951 -0.7951 -0.5857 -0.5857 -0.5000 -0.5000 6.2662 6.2662 8.1572 8.1572 k = 0.0725 0.0725 0.0725 ( 2538 PWs) bands (ev): -14.6665 -14.6665 -12.7166 -12.7166 -2.3738 -2.3738 -2.0423 -2.0423 -1.9198 -1.9198 -0.8260 -0.8260 -0.5993 -0.5993 -0.5046 -0.5046 6.3250 6.3250 8.1993 8.1993 k = 0.0797 0.0797 0.0797 ( 2544 PWs) bands (ev): -14.6608 -14.6608 -12.7191 -12.7191 -2.3791 -2.3791 -2.0520 -2.0520 -1.9041 -1.9041 -0.8610 -0.8610 -0.6116 -0.6116 -0.5098 -0.5098 6.3888 6.3888 8.2453 8.2453 k = 0.0870 0.0870 0.0870 ( 2544 PWs) bands (ev): -14.6547 -14.6547 -12.7217 -12.7217 -2.3854 -2.3854 -2.0624 -2.0624 -1.8873 -1.8873 -0.8994 -0.8994 -0.6228 -0.6228 -0.5155 -0.5155 6.4572 6.4572 8.2953 8.2953 k = 0.0942 0.0942 0.0942 ( 2556 PWs) bands (ev): -14.6482 -14.6482 -12.7244 -12.7244 -2.3928 -2.3928 -2.0734 -2.0734 -1.8697 -1.8697 -0.9400 -0.9400 -0.6332 -0.6332 -0.5218 -0.5218 6.5299 6.5299 8.3490 8.3490 k = 0.1014 0.1014 0.1014 ( 2556 PWs) bands (ev): -14.6412 -14.6412 -12.7272 -12.7272 -2.4011 -2.4011 -2.0850 -2.0850 -1.8520 -1.8520 -0.9820 -0.9820 -0.6431 -0.6431 -0.5287 -0.5287 6.6065 6.6065 8.4063 8.4063 k = 0.1087 0.1087 0.1087 ( 2563 PWs) bands (ev): -14.6339 -14.6339 -12.7300 -12.7300 -2.4104 -2.4104 -2.0971 -2.0971 -1.8348 -1.8348 -1.0243 -1.0243 -0.6527 -0.6527 -0.5361 -0.5361 6.6868 6.6868 8.4672 8.4672 k = 0.1159 0.1159 0.1159 ( 2563 PWs) bands (ev): -14.6262 -14.6262 -12.7328 -12.7328 -2.4205 -2.4205 -2.1096 -2.1096 -1.8190 -1.8190 -1.0654 -1.0654 -0.6622 -0.6622 -0.5441 -0.5441 6.7705 6.7705 8.5313 8.5313 k = 0.1232 0.1232 0.1232 ( 2563 PWs) bands (ev): -14.6181 -14.6181 -12.7356 -12.7356 -2.4315 -2.4315 -2.1225 -2.1225 -1.8057 -1.8057 -1.1040 -1.1040 -0.6717 -0.6717 -0.5528 -0.5528 6.8573 6.8573 8.5986 8.5986 k = 0.1304 0.1304 0.1304 ( 2563 PWs) bands (ev): -14.6098 -14.6098 -12.7384 -12.7384 -2.4432 -2.4432 -2.1358 -2.1358 -1.7963 -1.7963 -1.1386 -1.1386 -0.6814 -0.6814 -0.5620 -0.5620 6.9470 6.9470 8.6689 8.6689 k = 0.1377 0.1377 0.1377 ( 2563 PWs) bands (ev): -14.6012 -14.6012 -12.7411 -12.7411 -2.4556 -2.4556 -2.1493 -2.1493 -1.7923 -1.7923 -1.1674 -1.1674 -0.6914 -0.6914 -0.5719 -0.5719 7.0391 7.0391 8.7420 8.7420 k = 0.1449 0.1449 0.1449 ( 2566 PWs) bands (ev): -14.5923 -14.5923 -12.7437 -12.7437 -2.4686 -2.4686 -2.1629 -2.1629 -1.7950 -1.7950 -1.1888 -1.1888 -0.7017 -0.7017 -0.5825 -0.5825 7.1336 7.1336 8.8174 8.8174 k = 0.1522 0.1522 0.1522 ( 2569 PWs) bands (ev): -14.5832 -14.5832 -12.7462 -12.7462 -2.4822 -2.4822 -2.1767 -2.1767 -1.8055 -1.8055 -1.2018 -1.2018 -0.7123 -0.7123 -0.5937 -0.5937 7.2300 7.2300 8.8952 8.8952 k = 0.1594 0.1594 0.1594 ( 2557 PWs) bands (ev): -14.5740 -14.5740 -12.7485 -12.7485 -2.4962 -2.4962 -2.1905 -2.1905 -1.8241 -1.8241 -1.2060 -1.2060 -0.7234 -0.7234 -0.6056 -0.6056 7.3282 7.3282 8.9750 8.9750 k = 0.1667 0.1667 0.1667 ( 2557 PWs) bands (ev): -14.5646 -14.5646 -12.7507 -12.7507 -2.5106 -2.5106 -2.2042 -2.2042 -1.8501 -1.8501 -1.2018 -1.2018 -0.7348 -0.7348 -0.6182 -0.6182 7.4279 7.4279 9.0563 9.0563 k = 0.1739 0.1739 0.1739 ( 2563 PWs) bands (ev): -14.5550 -14.5550 -12.7527 -12.7527 -2.5255 -2.5255 -2.2179 -2.2179 -1.8825 -1.8825 -1.1904 -1.1904 -0.7468 -0.7468 -0.6315 -0.6315 7.5288 7.5288 9.1389 9.1389 k = 0.1812 0.1812 0.1812 ( 2575 PWs) bands (ev): -14.5454 -14.5454 -12.7544 -12.7544 -2.5406 -2.5406 -2.2315 -2.2315 -1.9196 -1.9196 -1.1733 -1.1733 -0.7591 -0.7591 -0.6455 -0.6455 7.6306 7.6306 9.2223 9.2223 k = 0.1884 0.1884 0.1884 ( 2572 PWs) bands (ev): -14.5356 -14.5356 -12.7559 -12.7559 -2.5561 -2.5561 -2.2448 -2.2448 -1.9602 -1.9602 -1.1520 -1.1520 -0.7719 -0.7719 -0.6602 -0.6602 7.7331 7.7331 9.3062 9.3062 k = 0.1957 0.1957 0.1957 ( 2566 PWs) bands (ev): -14.5259 -14.5259 -12.7572 -12.7572 -2.5719 -2.5719 -2.2579 -2.2579 -2.0028 -2.0028 -1.1278 -1.1278 -0.7851 -0.7851 -0.6756 -0.6756 7.8358 7.8358 9.3897 9.3897 k = 0.2029 0.2029 0.2029 ( 2566 PWs) bands (ev): -14.5161 -14.5161 -12.7583 -12.7583 -2.5879 -2.5879 -2.2706 -2.2706 -2.0464 -2.0464 -1.1018 -1.1018 -0.7985 -0.7985 -0.6917 -0.6917 7.9384 7.9384 9.4723 9.4723 k = 0.2101 0.2101 0.2101 ( 2566 PWs) bands (ev): -14.5064 -14.5064 -12.7590 -12.7590 -2.6041 -2.6041 -2.2830 -2.2830 -2.0902 -2.0902 -1.0751 -1.0751 -0.8121 -0.8121 -0.7086 -0.7086 8.0405 8.0405 9.5528 9.5528 k = 0.2174 0.2174 0.2174 ( 2566 PWs) bands (ev): -14.4966 -14.4966 -12.7595 -12.7595 -2.6207 -2.6207 -2.2949 -2.2949 -2.1335 -2.1335 -1.0486 -1.0486 -0.8255 -0.8255 -0.7262 -0.7262 8.1415 8.1415 9.6302 9.6302 k = 0.2246 0.2246 0.2246 ( 2566 PWs) bands (ev): -14.4870 -14.4870 -12.7597 -12.7597 -2.6374 -2.6374 -2.3063 -2.3063 -2.1756 -2.1756 -1.0236 -1.0236 -0.8383 -0.8383 -0.7445 -0.7445 8.2408 8.2408 9.7030 9.7030 k = 0.2319 0.2319 0.2319 ( 2566 PWs) bands (ev): -14.4774 -14.4774 -12.7597 -12.7597 -2.6545 -2.6545 -2.3173 -2.3173 -2.2162 -2.2162 -1.0014 -1.0014 -0.8497 -0.8497 -0.7635 -0.7635 8.3377 8.3377 9.7692 9.7692 k = 0.2391 0.2391 0.2391 ( 2566 PWs) bands (ev): -14.4680 -14.4680 -12.7594 -12.7594 -2.6717 -2.6717 -2.3276 -2.3276 -2.2547 -2.2547 -0.9840 -0.9840 -0.8579 -0.8579 -0.7832 -0.7832 8.4313 8.4313 9.8268 9.8268 k = 0.2464 0.2464 0.2464 ( 2560 PWs) bands (ev): -14.4586 -14.4586 -12.7588 -12.7588 -2.6892 -2.6892 -2.3374 -2.3374 -2.2909 -2.2909 -0.9741 -0.9741 -0.8609 -0.8609 -0.8036 -0.8036 8.5206 8.5206 9.8732 9.8732 k = 0.2536 0.2536 0.2536 ( 2560 PWs) bands (ev): -14.4494 -14.4494 -12.7579 -12.7579 -2.7068 -2.7068 -2.3465 -2.3465 -2.3246 -2.3246 -0.9733 -0.9733 -0.8571 -0.8571 -0.8247 -0.8247 8.6045 8.6045 9.9064 9.9064 k = 0.2609 0.2609 0.2609 ( 2554 PWs) bands (ev): -14.4404 -14.4404 -12.7568 -12.7568 -2.7246 -2.7246 -2.3555 -2.3555 -2.3549 -2.3549 -0.9807 -0.9807 -0.8481 -0.8481 -0.8464 -0.8464 8.6816 8.6816 9.9251 9.9251 k = 0.2681 0.2681 0.2681 ( 2554 PWs) bands (ev): -14.4315 -14.4315 -12.7555 -12.7555 -2.7423 -2.7423 -2.3836 -2.3836 -2.3626 -2.3626 -0.9934 -0.9934 -0.8688 -0.8688 -0.8368 -0.8368 8.7507 8.7507 9.9293 9.9293 k = 0.2754 0.2754 0.2754 ( 2542 PWs) bands (ev): -14.4229 -14.4229 -12.7539 -12.7539 -2.7598 -2.7598 -2.4089 -2.4089 -2.3696 -2.3696 -1.0093 -1.0093 -0.8917 -0.8917 -0.8255 -0.8255 8.8105 8.8105 9.9205 9.9205 k = 0.2826 0.2826 0.2826 ( 2542 PWs) bands (ev): -14.4144 -14.4144 -12.7522 -12.7522 -2.7770 -2.7770 -2.4313 -2.4313 -2.3758 -2.3758 -1.0274 -1.0274 -0.9152 -0.9152 -0.8157 -0.8157 8.8601 8.8601 9.9008 9.9008 k = 0.2899 0.2899 0.2899 ( 2533 PWs) bands (ev): -14.4061 -14.4061 -12.7503 -12.7503 -2.7936 -2.7936 -2.4511 -2.4511 -2.3812 -2.3812 -1.0467 -1.0467 -0.9392 -0.9392 -0.8081 -0.8081 8.8994 8.8994 9.8729 9.8730 k = 0.2971 0.2971 0.2971 ( 2545 PWs) bands (ev): -14.3981 -14.3981 -12.7482 -12.7482 -2.8095 -2.8095 -2.4681 -2.4681 -2.3859 -2.3859 -1.0670 -1.0670 -0.9637 -0.9637 -0.8034 -0.8034 8.9286 8.9286 9.8392 9.8392 k = 0.3043 0.3043 0.3043 ( 2539 PWs) bands (ev): -14.3903 -14.3903 -12.7459 -12.7459 -2.8243 -2.8243 -2.4827 -2.4827 -2.3898 -2.3898 -1.0881 -1.0881 -0.9886 -0.9886 -0.8018 -0.8018 8.9488 8.9488 9.8017 9.8017 k = 0.3116 0.3116 0.3116 ( 2527 PWs) bands (ev): -14.3827 -14.3827 -12.7436 -12.7436 -2.8379 -2.8379 -2.4949 -2.4949 -2.3928 -2.3928 -1.1097 -1.1097 -1.0139 -1.0139 -0.8035 -0.8035 8.9615 8.9615 9.7619 9.7619 k = 0.3188 0.3188 0.3188 ( 2539 PWs) bands (ev): -14.3754 -14.3754 -12.7411 -12.7411 -2.8501 -2.8501 -2.5050 -2.5050 -2.3950 -2.3950 -1.1317 -1.1317 -1.0395 -1.0395 -0.8087 -0.8087 8.9682 8.9682 9.7209 9.7209 k = 0.3261 0.3261 0.3261 ( 2539 PWs) bands (ev): -14.3683 -14.3683 -12.7386 -12.7386 -2.8606 -2.8606 -2.5129 -2.5129 -2.3965 -2.3965 -1.1540 -1.1540 -1.0654 -1.0654 -0.8175 -0.8175 8.9710 8.9710 9.6797 9.6797 k = 0.3333 0.3333 0.3333 ( 2533 PWs) bands (ev): -14.3615 -14.3615 -12.7360 -12.7360 -2.8695 -2.8695 -2.5188 -2.5188 -2.3971 -2.3971 -1.1766 -1.1766 -1.0915 -1.0915 -0.8298 -0.8298 8.9714 8.9714 9.6388 9.6388 k = 0.3406 0.3406 0.3406 ( 2533 PWs) bands (ev): -14.3549 -14.3549 -12.7334 -12.7334 -2.8766 -2.8766 -2.5229 -2.5229 -2.3970 -2.3970 -1.1992 -1.1992 -1.1178 -1.1178 -0.8457 -0.8457 8.9706 8.9706 9.5987 9.5989 k = 0.3478 0.3478 0.3478 ( 2536 PWs) bands (ev): -14.3486 -14.3486 -12.7308 -12.7308 -2.8818 -2.8818 -2.5252 -2.5252 -2.3960 -2.3960 -1.2219 -1.2219 -1.1441 -1.1441 -0.8651 -0.8651 8.9698 8.9698 9.5597 9.5598 k = 0.3551 0.3551 0.3551 ( 2536 PWs) bands (ev): -14.3426 -14.3426 -12.7282 -12.7282 -2.8851 -2.8851 -2.5257 -2.5257 -2.3944 -2.3944 -1.2445 -1.2445 -1.1704 -1.1704 -0.8878 -0.8878 8.9698 8.9698 9.5221 9.5221 k = 0.3623 0.3623 0.3623 ( 2536 PWs) bands (ev): -14.3368 -14.3368 -12.7257 -12.7257 -2.8866 -2.8866 -2.5246 -2.5246 -2.3920 -2.3920 -1.2669 -1.2669 -1.1966 -1.1966 -0.9138 -0.9138 8.9712 8.9712 9.4861 9.4861 k = 0.3696 0.3696 0.3696 ( 2530 PWs) bands (ev): -14.3313 -14.3313 -12.7231 -12.7231 -2.8863 -2.8863 -2.5218 -2.5218 -2.3890 -2.3890 -1.2891 -1.2891 -1.2226 -1.2226 -0.9428 -0.9428 8.9743 8.9743 9.4517 9.4518 k = 0.3768 0.3768 0.3768 ( 2527 PWs) bands (ev): -14.3260 -14.3260 -12.7207 -12.7207 -2.8843 -2.8843 -2.5174 -2.5174 -2.3853 -2.3853 -1.3109 -1.3109 -1.2484 -1.2484 -0.9746 -0.9746 8.9793 8.9793 9.4192 9.4193 k = 0.3841 0.3841 0.3841 ( 2533 PWs) bands (ev): -14.3211 -14.3211 -12.7183 -12.7183 -2.8807 -2.8807 -2.5114 -2.5114 -2.3810 -2.3810 -1.3323 -1.3323 -1.2737 -1.2737 -1.0089 -1.0089 8.9862 8.9862 9.3885 9.3886 k = 0.3913 0.3913 0.3913 ( 2533 PWs) bands (ev): -14.3164 -14.3164 -12.7161 -12.7161 -2.8758 -2.8758 -2.5037 -2.5037 -2.3762 -2.3762 -1.3532 -1.3532 -1.2986 -1.2986 -1.0454 -1.0454 8.9950 8.9950 9.3597 9.3597 k = 0.3986 0.3986 0.3986 ( 2533 PWs) bands (ev): -14.3120 -14.3120 -12.7139 -12.7139 -2.8696 -2.8696 -2.4944 -2.4944 -2.3710 -2.3710 -1.3734 -1.3734 -1.3228 -1.3228 -1.0839 -1.0839 9.0056 9.0056 9.3327 9.3327 k = 0.4058 0.4058 0.4058 ( 2527 PWs) bands (ev): -14.3079 -14.3079 -12.7119 -12.7119 -2.8624 -2.8624 -2.4836 -2.4836 -2.3654 -2.3654 -1.3928 -1.3928 -1.3463 -1.3463 -1.1239 -1.1239 9.0178 9.0178 9.3077 9.3077 k = 0.4130 0.4130 0.4130 ( 2527 PWs) bands (ev): -14.3040 -14.3040 -12.7100 -12.7100 -2.8545 -2.8545 -2.4712 -2.4712 -2.3595 -2.3595 -1.4114 -1.4114 -1.3690 -1.3690 -1.1651 -1.1651 9.0310 9.0310 9.2846 9.2847 k = 0.4203 0.4203 0.4203 ( 2527 PWs) bands (ev): -14.3005 -14.3005 -12.7082 -12.7082 -2.8461 -2.8461 -2.4574 -2.4574 -2.3534 -2.3534 -1.4291 -1.4291 -1.3906 -1.3906 -1.2070 -1.2070 9.0451 9.0451 9.2634 9.2635 k = 0.4275 0.4275 0.4275 ( 2527 PWs) bands (ev): -14.2973 -14.2973 -12.7066 -12.7066 -2.8374 -2.8374 -2.4422 -2.4422 -2.3472 -2.3472 -1.4456 -1.4456 -1.4111 -1.4111 -1.2491 -1.2491 9.0598 9.0598 9.2442 9.2442 k = 0.4348 0.4348 0.4348 ( 2527 PWs) bands (ev): -14.2943 -14.2943 -12.7051 -12.7051 -2.8288 -2.8288 -2.4258 -2.4258 -2.3411 -2.3411 -1.4610 -1.4610 -1.4304 -1.4304 -1.2908 -1.2908 9.0745 9.0745 9.2268 9.2268 k = 0.4420 0.4420 0.4420 ( 2533 PWs) bands (ev): -14.2917 -14.2917 -12.7038 -12.7038 -2.8204 -2.8204 -2.4086 -2.4086 -2.3351 -2.3351 -1.4752 -1.4752 -1.4482 -1.4482 -1.3316 -1.3316 9.0890 9.0890 9.2113 9.2113 k = 0.4493 0.4493 0.4493 ( 2527 PWs) bands (ev): -14.2893 -14.2893 -12.7026 -12.7026 -2.8126 -2.8126 -2.3908 -2.3908 -2.3294 -2.3294 -1.4880 -1.4880 -1.4643 -1.4643 -1.3707 -1.3707 9.1028 9.1028 9.1977 9.1977 k = 0.4565 0.4565 0.4565 ( 2527 PWs) bands (ev): -14.2873 -14.2873 -12.7016 -12.7016 -2.8054 -2.8054 -2.3731 -2.3731 -2.3241 -2.3241 -1.4994 -1.4994 -1.4788 -1.4788 -1.4074 -1.4074 9.1156 9.1156 9.1860 9.1860 k = 0.4638 0.4638 0.4638 ( 2527 PWs) bands (ev): -14.2855 -14.2855 -12.7007 -12.7007 -2.7990 -2.7990 -2.3560 -2.3560 -2.3193 -2.3193 -1.5093 -1.5093 -1.4913 -1.4913 -1.4408 -1.4408 9.1270 9.1270 9.1761 9.1762 k = 0.4710 0.4710 0.4710 ( 2515 PWs) bands (ev): -14.2841 -14.2841 -12.7000 -12.7000 -2.7936 -2.7936 -2.3403 -2.3403 -2.3152 -2.3152 -1.5178 -1.5178 -1.5018 -1.5018 -1.4697 -1.4697 9.1368 9.1368 9.1682 9.1682 k = 0.4783 0.4783 0.4783 ( 2512 PWs) bands (ev): -14.2830 -14.2830 -12.6994 -12.6994 -2.7893 -2.7893 -2.3268 -2.3268 -2.3119 -2.3119 -1.5251 -1.5251 -1.5101 -1.5101 -1.4931 -1.4931 9.1446 9.1446 9.1621 9.1621 k = 0.4855 0.4855 0.4855 ( 2512 PWs) bands (ev): -14.2822 -14.2822 -12.6990 -12.6990 -2.7862 -2.7862 -2.3163 -2.3163 -2.3095 -2.3095 -1.5316 -1.5316 -1.5161 -1.5161 -1.5095 -1.5095 9.1497 9.1497 9.1583 9.1587 k = 0.4928 0.4928 0.4928 ( 2512 PWs) bands (ev): -14.2817 -14.2817 -12.6988 -12.6988 -2.7843 -2.7843 -2.3097 -2.3097 -2.3080 -2.3080 -1.5368 -1.5368 -1.5197 -1.5197 -1.5183 -1.5183 9.1514 9.1514 9.1575 9.1575 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -14.2816 -14.2816 -12.6987 -12.6987 -2.7837 -2.7837 -2.3075 -2.3075 -2.3075 -2.3075 -1.5389 -1.5389 -1.5209 -1.5209 -1.5209 -1.5209 9.1513 9.1513 9.1579 9.1579 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -14.2816 -14.2816 -12.6987 -12.6987 -2.7837 -2.7837 -2.3075 -2.3075 -2.3075 -2.3075 -1.5389 -1.5389 -1.5209 -1.5209 -1.5209 -1.5209 9.1513 9.1513 9.1579 9.1579 k = 0.4911 0.5000 0.4911 ( 2512 PWs) bands (ev): -14.2817 -14.2817 -12.6988 -12.6988 -2.7843 -2.7843 -2.3099 -2.3099 -2.3078 -2.3078 -1.5367 -1.5367 -1.5195 -1.5195 -1.5184 -1.5184 9.1513 9.1514 9.1574 9.1575 k = 0.4821 0.5000 0.4821 ( 2512 PWs) bands (ev): -14.2822 -14.2822 -12.6990 -12.6990 -2.7862 -2.7862 -2.3172 -2.3172 -2.3088 -2.3088 -1.5317 -1.5317 -1.5140 -1.5140 -1.5110 -1.5110 9.1484 9.1485 9.1579 9.1579 k = 0.4732 0.5000 0.4732 ( 2512 PWs) bands (ev): -14.2830 -14.2830 -12.6994 -12.6994 -2.7895 -2.7895 -2.3287 -2.3287 -2.3102 -2.3102 -1.5271 -1.5271 -1.5021 -1.5021 -1.4984 -1.4984 9.1413 9.1413 9.1606 9.1606 k = 0.4643 0.5000 0.4643 ( 2516 PWs) bands (ev): -14.2841 -14.2841 -12.7000 -12.7000 -2.7940 -2.7940 -2.3440 -2.3440 -2.3117 -2.3117 -1.5235 -1.5235 -1.4852 -1.4852 -1.4796 -1.4796 9.1309 9.1309 9.1645 9.1645 k = 0.4554 0.5000 0.4554 ( 2518 PWs) bands (ev): -14.2856 -14.2856 -12.7007 -12.7007 -2.7998 -2.7998 -2.3622 -2.3622 -2.3131 -2.3131 -1.5200 -1.5200 -1.4650 -1.4650 -1.4549 -1.4549 9.1178 9.1178 9.1696 9.1696 k = 0.4464 0.5000 0.4464 ( 2526 PWs) bands (ev): -14.2873 -14.2873 -12.7016 -12.7016 -2.8068 -2.8068 -2.3826 -2.3826 -2.3140 -2.3140 -1.5161 -1.5161 -1.4416 -1.4416 -1.4258 -1.4258 9.1021 9.1021 9.1758 9.1758 k = 0.4375 0.5000 0.4375 ( 2526 PWs) bands (ev): -14.2894 -14.2894 -12.7026 -12.7026 -2.8151 -2.8151 -2.4044 -2.4044 -2.3141 -2.3141 -1.5118 -1.5118 -1.4154 -1.4154 -1.3934 -1.3934 9.0843 9.0843 9.1831 9.1831 k = 0.4286 0.5000 0.4286 ( 2528 PWs) bands (ev): -14.2917 -14.2917 -12.7038 -12.7038 -2.8245 -2.8245 -2.4272 -2.4272 -2.3131 -2.3131 -1.5070 -1.5070 -1.3868 -1.3868 -1.3586 -1.3586 9.0646 9.0646 9.1916 9.1916 k = 0.4196 0.5000 0.4196 ( 2528 PWs) bands (ev): -14.2943 -14.2943 -12.7051 -12.7051 -2.8348 -2.8348 -2.4502 -2.4502 -2.3108 -2.3108 -1.5016 -1.5016 -1.3562 -1.3562 -1.3219 -1.3219 9.0435 9.0435 9.2014 9.2014 k = 0.4107 0.5000 0.4107 ( 2532 PWs) bands (ev): -14.2973 -14.2973 -12.7066 -12.7066 -2.8460 -2.8460 -2.4730 -2.4730 -2.3070 -2.3070 -1.4956 -1.4956 -1.3240 -1.3240 -1.2840 -1.2840 9.0213 9.0213 9.2123 9.2123 k = 0.4018 0.5000 0.4018 ( 2528 PWs) bands (ev): -14.3004 -14.3004 -12.7082 -12.7082 -2.8580 -2.8580 -2.4953 -2.4953 -2.3016 -2.3016 -1.4891 -1.4891 -1.2907 -1.2907 -1.2453 -1.2453 8.9984 8.9984 9.2246 9.2246 k = 0.3929 0.5000 0.3929 ( 2528 PWs) bands (ev): -14.3039 -14.3039 -12.7100 -12.7100 -2.8704 -2.8704 -2.5167 -2.5167 -2.2945 -2.2945 -1.4821 -1.4821 -1.2566 -1.2566 -1.2063 -1.2063 8.9751 8.9751 9.2381 9.2381 k = 0.3839 0.5000 0.3839 ( 2524 PWs) bands (ev): -14.3076 -14.3076 -12.7119 -12.7119 -2.8831 -2.8831 -2.5368 -2.5368 -2.2859 -2.2859 -1.4746 -1.4746 -1.2221 -1.2221 -1.1673 -1.1673 8.9520 8.9520 9.2530 9.2530 k = 0.3750 0.5000 0.3750 ( 2528 PWs) bands (ev): -14.3116 -14.3116 -12.7139 -12.7139 -2.8960 -2.8960 -2.5555 -2.5555 -2.2756 -2.2756 -1.4665 -1.4665 -1.1875 -1.1875 -1.1287 -1.1287 8.9293 8.9293 9.2693 9.2693 k = 0.3661 0.5000 0.3661 ( 2536 PWs) bands (ev): -14.3158 -14.3158 -12.7161 -12.7161 -2.9088 -2.9088 -2.5726 -2.5726 -2.2638 -2.2638 -1.4581 -1.4581 -1.1531 -1.1531 -1.0907 -1.0907 8.9075 8.9075 9.2869 9.2869 k = 0.3571 0.5000 0.3571 ( 2524 PWs) bands (ev): -14.3202 -14.3202 -12.7184 -12.7184 -2.9214 -2.9214 -2.5879 -2.5879 -2.2505 -2.2505 -1.4491 -1.4491 -1.1193 -1.1193 -1.0537 -1.0537 8.8870 8.8870 9.3060 9.3060 k = 0.3482 0.5000 0.3482 ( 2536 PWs) bands (ev): -14.3248 -14.3248 -12.7208 -12.7208 -2.9335 -2.9335 -2.6013 -2.6013 -2.2358 -2.2358 -1.4398 -1.4398 -1.0863 -1.0863 -1.0178 -1.0178 8.8680 8.8680 9.3266 9.3266 k = 0.3393 0.5000 0.3393 ( 2536 PWs) bands (ev): -14.3296 -14.3296 -12.7233 -12.7233 -2.9451 -2.9451 -2.6126 -2.6126 -2.2198 -2.2198 -1.4300 -1.4300 -1.0543 -1.0543 -0.9834 -0.9834 8.8510 8.8510 9.3487 9.3487 k = 0.3304 0.5000 0.3304 ( 2536 PWs) bands (ev): -14.3346 -14.3346 -12.7260 -12.7260 -2.9561 -2.9561 -2.6218 -2.6218 -2.2026 -2.2026 -1.4199 -1.4199 -1.0236 -1.0236 -0.9506 -0.9506 8.8364 8.8364 9.3725 9.3725 k = 0.3214 0.5000 0.3214 ( 2532 PWs) bands (ev): -14.3398 -14.3398 -12.7287 -12.7287 -2.9661 -2.9661 -2.6287 -2.6287 -2.1842 -2.1842 -1.4095 -1.4095 -0.9945 -0.9945 -0.9197 -0.9197 8.8243 8.8243 9.3978 9.3978 k = 0.3125 0.5000 0.3125 ( 2544 PWs) bands (ev): -14.3451 -14.3451 -12.7315 -12.7315 -2.9753 -2.9753 -2.6334 -2.6334 -2.1647 -2.1647 -1.3987 -1.3987 -0.9670 -0.9670 -0.8907 -0.8907 8.8151 8.8151 9.4248 9.4248 k = 0.3036 0.5000 0.3036 ( 2540 PWs) bands (ev): -14.3506 -14.3506 -12.7344 -12.7344 -2.9834 -2.9834 -2.6358 -2.6358 -2.1443 -2.1443 -1.3877 -1.3877 -0.9415 -0.9415 -0.8639 -0.8639 8.8090 8.8090 9.4536 9.4536 k = 0.2946 0.5000 0.2946 ( 2544 PWs) bands (ev): -14.3561 -14.3561 -12.7374 -12.7374 -2.9904 -2.9904 -2.6358 -2.6358 -2.1230 -2.1230 -1.3764 -1.3764 -0.9182 -0.9182 -0.8393 -0.8393 8.8064 8.8064 9.4841 9.4841 k = 0.2857 0.5000 0.2857 ( 2552 PWs) bands (ev): -14.3618 -14.3618 -12.7405 -12.7405 -2.9962 -2.9962 -2.6335 -2.6335 -2.1009 -2.1009 -1.3650 -1.3650 -0.8970 -0.8970 -0.8172 -0.8172 8.8072 8.8072 9.5165 9.5165 k = 0.2768 0.5000 0.2768 ( 2544 PWs) bands (ev): -14.3675 -14.3675 -12.7436 -12.7436 -3.0007 -3.0007 -2.6289 -2.6289 -2.0781 -2.0781 -1.3533 -1.3533 -0.8783 -0.8783 -0.7976 -0.7976 8.8119 8.8119 9.5508 9.5508 k = 0.2679 0.5000 0.2679 ( 2546 PWs) bands (ev): -14.3733 -14.3733 -12.7467 -12.7467 -3.0040 -3.0040 -2.6219 -2.6219 -2.0546 -2.0546 -1.3416 -1.3416 -0.8620 -0.8620 -0.7806 -0.7806 8.8204 8.8204 9.5870 9.5870 k = 0.2589 0.5000 0.2589 ( 2546 PWs) bands (ev): -14.3792 -14.3792 -12.7500 -12.7500 -3.0059 -3.0059 -2.6125 -2.6125 -2.0307 -2.0307 -1.3297 -1.3297 -0.8483 -0.8483 -0.7664 -0.7664 8.8328 8.8328 9.6253 9.6253 k = 0.2500 0.5000 0.2500 ( 2554 PWs) bands (ev): -14.3851 -14.3851 -12.7532 -12.7532 -3.0064 -3.0064 -2.6009 -2.6009 -2.0063 -2.0063 -1.3178 -1.3178 -0.8373 -0.8373 -0.7549 -0.7549 8.8492 8.8492 9.6656 9.6656 k = 0.2411 0.5000 0.2411 ( 2550 PWs) bands (ev): -14.3910 -14.3910 -12.7564 -12.7564 -3.0056 -3.0056 -2.5869 -2.5869 -1.9815 -1.9815 -1.3058 -1.3058 -0.8290 -0.8290 -0.7463 -0.7463 8.8697 8.8697 9.6729 9.6729 k = 0.2321 0.5000 0.2321 ( 2546 PWs) bands (ev): -14.3968 -14.3968 -12.7597 -12.7597 -3.0034 -3.0034 -2.5706 -2.5706 -1.9565 -1.9565 -1.2939 -1.2939 -0.8233 -0.8233 -0.7405 -0.7405 8.8942 8.8942 9.5680 9.5680 k = 0.2232 0.5000 0.2232 ( 2546 PWs) bands (ev): -14.4027 -14.4027 -12.7630 -12.7630 -2.9999 -2.9999 -2.5521 -2.5521 -1.9313 -1.9313 -1.2820 -1.2820 -0.8204 -0.8204 -0.7377 -0.7377 8.9228 8.9228 9.4634 9.4634 k = 0.2143 0.5000 0.2143 ( 2546 PWs) bands (ev): -14.4085 -14.4085 -12.7662 -12.7662 -2.9950 -2.9950 -2.5315 -2.5315 -1.9060 -1.9060 -1.2703 -1.2703 -0.8201 -0.8201 -0.7378 -0.7378 8.9551 8.9551 9.3609 9.3609 k = 0.2054 0.5000 0.2054 ( 2554 PWs) bands (ev): -14.4142 -14.4142 -12.7695 -12.7695 -2.9889 -2.9889 -2.5087 -2.5087 -1.8808 -1.8808 -1.2586 -1.2586 -0.8223 -0.8223 -0.7408 -0.7408 8.9911 8.9911 9.2613 9.2613 k = 0.1964 0.5000 0.1964 ( 2556 PWs) bands (ev): -14.4199 -14.4199 -12.7727 -12.7727 -2.9815 -2.9815 -2.4837 -2.4837 -1.8556 -1.8556 -1.2471 -1.2471 -0.8271 -0.8271 -0.7467 -0.7467 9.0296 9.0296 9.1660 9.1660 k = 0.1875 0.5000 0.1875 ( 2552 PWs) bands (ev): -14.4254 -14.4254 -12.7758 -12.7758 -2.9729 -2.9729 -2.4568 -2.4568 -1.8307 -1.8307 -1.2358 -1.2358 -0.8343 -0.8343 -0.7554 -0.7554 9.0516 9.0516 9.0945 9.0945 k = 0.1786 0.5000 0.1786 ( 2556 PWs) bands (ev): -14.4308 -14.4308 -12.7789 -12.7789 -2.9632 -2.9632 -2.4278 -2.4278 -1.8060 -1.8060 -1.2248 -1.2248 -0.8438 -0.8438 -0.7670 -0.7670 8.9768 8.9768 9.1270 9.1270 k = 0.1696 0.5000 0.1696 ( 2556 PWs) bands (ev): -14.4361 -14.4361 -12.7819 -12.7819 -2.9526 -2.9526 -2.3970 -2.3970 -1.7817 -1.7817 -1.2141 -1.2141 -0.8554 -0.8554 -0.7812 -0.7812 8.8928 8.8928 9.1758 9.1758 k = 0.1607 0.5000 0.1607 ( 2556 PWs) bands (ev): -14.4413 -14.4413 -12.7849 -12.7849 -2.9409 -2.9409 -2.3643 -2.3643 -1.7580 -1.7580 -1.2036 -1.2036 -0.8691 -0.8691 -0.7980 -0.7980 8.8120 8.8120 9.2284 9.2284 k = 0.1518 0.5000 0.1518 ( 2552 PWs) bands (ev): -14.4462 -14.4462 -12.7878 -12.7878 -2.9285 -2.9285 -2.3299 -2.3299 -1.7348 -1.7348 -1.1935 -1.1935 -0.8847 -0.8847 -0.8172 -0.8172 8.7353 8.7353 9.2837 9.2837 k = 0.1429 0.5000 0.1429 ( 2550 PWs) bands (ev): -14.4510 -14.4510 -12.7905 -12.7905 -2.9154 -2.9154 -2.2938 -2.2938 -1.7123 -1.7123 -1.1838 -1.1838 -0.9022 -0.9022 -0.8384 -0.8384 8.6627 8.6627 9.3414 9.3414 k = 0.1339 0.5000 0.1339 ( 2546 PWs) bands (ev): -14.4556 -14.4556 -12.7932 -12.7932 -2.9017 -2.9017 -2.2562 -2.2562 -1.6905 -1.6905 -1.1745 -1.1745 -0.9217 -0.9217 -0.8615 -0.8615 8.5945 8.5945 9.4007 9.4007 k = 0.1250 0.5000 0.1250 ( 2546 PWs) bands (ev): -14.4599 -14.4599 -12.7957 -12.7957 -2.8876 -2.8876 -2.2171 -2.2171 -1.6697 -1.6697 -1.1656 -1.1656 -0.9432 -0.9432 -0.8857 -0.8857 8.5307 8.5307 9.4611 9.4611 k = 0.1161 0.5000 0.1161 ( 2542 PWs) bands (ev): -14.4640 -14.4640 -12.7981 -12.7981 -2.8732 -2.8732 -2.1767 -2.1767 -1.6498 -1.6498 -1.1573 -1.1573 -0.9670 -0.9670 -0.9105 -0.9105 8.4713 8.4713 9.5207 9.5207 k = 0.1071 0.5000 0.1071 ( 2550 PWs) bands (ev): -14.4679 -14.4679 -12.8004 -12.8004 -2.8588 -2.8588 -2.1351 -2.1351 -1.6311 -1.6311 -1.1494 -1.1494 -0.9934 -0.9934 -0.9350 -0.9350 8.4163 8.4163 9.5464 9.5464 k = 0.0982 0.5000 0.0982 ( 2562 PWs) bands (ev): -14.4715 -14.4715 -12.8025 -12.8025 -2.8444 -2.8444 -2.0924 -2.0924 -1.6135 -1.6135 -1.1421 -1.1421 -1.0227 -1.0227 -0.9586 -0.9586 8.3658 8.3658 9.5012 9.5012 k = 0.0893 0.5000 0.0893 ( 2556 PWs) bands (ev): -14.4748 -14.4748 -12.8045 -12.8045 -2.8304 -2.8304 -2.0488 -2.0488 -1.5972 -1.5972 -1.1354 -1.1354 -1.0547 -1.0547 -0.9808 -0.9808 8.3197 8.3197 9.4545 9.4545 k = 0.0804 0.5000 0.0804 ( 2562 PWs) bands (ev): -14.4779 -14.4779 -12.8063 -12.8063 -2.8168 -2.8168 -2.0044 -2.0044 -1.5824 -1.5824 -1.1293 -1.1293 -1.0890 -1.0890 -1.0015 -1.0015 8.2780 8.2780 9.4113 9.4113 k = 0.0714 0.5000 0.0714 ( 2558 PWs) bands (ev): -14.4806 -14.4806 -12.8079 -12.8079 -2.8040 -2.8040 -1.9597 -1.9597 -1.5693 -1.5693 -1.1280 -1.1280 -1.1209 -1.1209 -1.0206 -1.0206 8.2408 8.2408 9.3723 9.3723 k = 0.0625 0.5000 0.0625 ( 2558 PWs) bands (ev): -14.4831 -14.4831 -12.8094 -12.8094 -2.7920 -2.7920 -1.9147 -1.9147 -1.5579 -1.5579 -1.1628 -1.1628 -1.1183 -1.1183 -1.0380 -1.0380 8.2080 8.2080 9.3375 9.3375 k = 0.0536 0.5000 0.0536 ( 2550 PWs) bands (ev): -14.4852 -14.4852 -12.8106 -12.8106 -2.7812 -2.7812 -1.8698 -1.8698 -1.5487 -1.5487 -1.2002 -1.2002 -1.1142 -1.1142 -1.0536 -1.0536 8.1796 8.1796 9.3073 9.3073 k = 0.0446 0.5000 0.0446 ( 2558 PWs) bands (ev): -14.4870 -14.4870 -12.8117 -12.8117 -2.7716 -2.7716 -1.8257 -1.8257 -1.5419 -1.5419 -1.2371 -1.2371 -1.1108 -1.1108 -1.0671 -1.0671 8.1556 8.1556 9.2814 9.2814 k = 0.0357 0.5000 0.0357 ( 2562 PWs) bands (ev): -14.4885 -14.4885 -12.8126 -12.8126 -2.7635 -2.7635 -1.7829 -1.7829 -1.5382 -1.5382 -1.2720 -1.2720 -1.1083 -1.1083 -1.0782 -1.0782 8.1360 8.1360 9.2602 9.2602 k = 0.0268 0.5000 0.0268 ( 2566 PWs) bands (ev): -14.4897 -14.4897 -12.8133 -12.8133 -2.7570 -2.7570 -1.7429 -1.7429 -1.5381 -1.5381 -1.3033 -1.3033 -1.1068 -1.1068 -1.0865 -1.0865 8.1207 8.1207 9.2436 9.2436 k = 0.0179 0.5000 0.0179 ( 2566 PWs) bands (ev): -14.4905 -14.4905 -12.8138 -12.8138 -2.7523 -2.7523 -1.7076 -1.7076 -1.5418 -1.5418 -1.3283 -1.3283 -1.1066 -1.1066 -1.0917 -1.0917 8.1099 8.1099 9.2318 9.2318 k = 0.0089 0.5000 0.0089 ( 2560 PWs) bands (ev): -14.4911 -14.4911 -12.8141 -12.8141 -2.7494 -2.7494 -1.6814 -1.6814 -1.5478 -1.5478 -1.3447 -1.3447 -1.1074 -1.1074 -1.0941 -1.0941 8.1033 8.1033 9.2247 9.2247 k = 0.0000 0.5000-0.0000 ( 2560 PWs) bands (ev): -14.4912 -14.4912 -12.8142 -12.8142 -2.7484 -2.7484 -1.6712 -1.6712 -1.5511 -1.5511 -1.3504 -1.3504 -1.1078 -1.1078 -1.0946 -1.0946 8.1012 8.1012 9.2223 9.2223 k = 0.5000 0.5000-0.0000 ( 2544 PWs) bands (ev): -14.3810 -14.3810 -12.7490 -12.7490 -3.3408 -3.3408 -3.1194 -3.1194 -1.4155 -1.4155 -1.0339 -1.0339 -0.6618 -0.6618 -0.5826 -0.5826 7.7086 7.7086 8.4565 8.4565 k = 0.5000 0.5000 0.0125 ( 2544 PWs) bands (ev): -14.3808 -14.3808 -12.7489 -12.7489 -3.3401 -3.3401 -3.1186 -3.1186 -1.4174 -1.4174 -1.0347 -1.0347 -0.6628 -0.6628 -0.5836 -0.5836 7.7106 7.7106 8.4618 8.4618 k = 0.5000 0.5000 0.0250 ( 2544 PWs) bands (ev): -14.3804 -14.3804 -12.7487 -12.7487 -3.3380 -3.3380 -3.1163 -3.1163 -1.4229 -1.4229 -1.0372 -1.0372 -0.6657 -0.6657 -0.5866 -0.5866 7.7166 7.7166 8.4776 8.4776 k = 0.5000 0.5000 0.0375 ( 2544 PWs) bands (ev): -14.3797 -14.3797 -12.7483 -12.7483 -3.3345 -3.3345 -3.1124 -3.1124 -1.4320 -1.4320 -1.0413 -1.0413 -0.6707 -0.6707 -0.5915 -0.5915 7.7267 7.7267 8.5038 8.5038 k = 0.5000 0.5000 0.0500 ( 2552 PWs) bands (ev): -14.3786 -14.3786 -12.7478 -12.7478 -3.3296 -3.3296 -3.1069 -3.1069 -1.4446 -1.4446 -1.0470 -1.0470 -0.6776 -0.6776 -0.5983 -0.5983 7.7406 7.7406 8.5405 8.5405 k = 0.5000 0.5000 0.0625 ( 2552 PWs) bands (ev): -14.3773 -14.3773 -12.7471 -12.7471 -3.3233 -3.3233 -3.0999 -3.0999 -1.4607 -1.4607 -1.0542 -1.0542 -0.6864 -0.6864 -0.6071 -0.6071 7.7585 7.7585 8.5874 8.5874 k = 0.5000 0.5000 0.0750 ( 2544 PWs) bands (ev): -14.3757 -14.3757 -12.7463 -12.7463 -3.3156 -3.3156 -3.0914 -3.0914 -1.4799 -1.4799 -1.0629 -1.0629 -0.6971 -0.6971 -0.6178 -0.6178 7.7802 7.7802 8.6443 8.6443 k = 0.5000 0.5000 0.0875 ( 2544 PWs) bands (ev): -14.3738 -14.3738 -12.7454 -12.7454 -3.3066 -3.3066 -3.0814 -3.0814 -1.5023 -1.5023 -1.0731 -1.0731 -0.7096 -0.7096 -0.6303 -0.6303 7.8055 7.8055 8.7110 8.7110 k = 0.5000 0.5000 0.1000 ( 2536 PWs) bands (ev): -14.3717 -14.3717 -12.7443 -12.7443 -3.2963 -3.2963 -3.0699 -3.0699 -1.5275 -1.5275 -1.0846 -1.0846 -0.7240 -0.7240 -0.6447 -0.6447 7.8344 7.8344 8.7874 8.7874 k = 0.5000 0.5000 0.1125 ( 2536 PWs) bands (ev): -14.3693 -14.3693 -12.7431 -12.7431 -3.2847 -3.2847 -3.0568 -3.0568 -1.5553 -1.5553 -1.0973 -1.0973 -0.7401 -0.7401 -0.6610 -0.6610 7.8667 7.8667 8.8730 8.8730 k = 0.5000 0.5000 0.1250 ( 2540 PWs) bands (ev): -14.3667 -14.3667 -12.7417 -12.7417 -3.2718 -3.2718 -3.0423 -3.0423 -1.5855 -1.5855 -1.1113 -1.1113 -0.7579 -0.7579 -0.6790 -0.6790 7.9022 7.9022 8.9676 8.9676 k = 0.5000 0.5000 0.1375 ( 2540 PWs) bands (ev): -14.3639 -14.3639 -12.7403 -12.7403 -3.2577 -3.2577 -3.0264 -3.0264 -1.6179 -1.6179 -1.1262 -1.1262 -0.7773 -0.7773 -0.6988 -0.6988 7.9407 7.9407 9.0708 9.0708 k = 0.5000 0.5000 0.1500 ( 2548 PWs) bands (ev): -14.3609 -14.3609 -12.7388 -12.7388 -3.2424 -3.2424 -3.0091 -3.0091 -1.6520 -1.6520 -1.1422 -1.1422 -0.7983 -0.7983 -0.7203 -0.7203 7.9821 7.9821 9.1824 9.1824 k = 0.5000 0.5000 0.1625 ( 2556 PWs) bands (ev): -14.3577 -14.3577 -12.7371 -12.7371 -3.2260 -3.2260 -2.9903 -2.9903 -1.6878 -1.6878 -1.1590 -1.1590 -0.8209 -0.8209 -0.7434 -0.7434 8.0262 8.0262 9.3020 9.3020 k = 0.5000 0.5000 0.1750 ( 2548 PWs) bands (ev): -14.3543 -14.3543 -12.7354 -12.7354 -3.2085 -3.2085 -2.9702 -2.9702 -1.7247 -1.7247 -1.1765 -1.1765 -0.8448 -0.8448 -0.7681 -0.7681 8.0727 8.0727 9.4292 9.4292 k = 0.5000 0.5000 0.1875 ( 2540 PWs) bands (ev): -14.3508 -14.3508 -12.7336 -12.7336 -3.1899 -3.1899 -2.9488 -2.9488 -1.7627 -1.7627 -1.1947 -1.1947 -0.8701 -0.8701 -0.7944 -0.7944 8.1214 8.1214 9.5636 9.5636 k = 0.5000 0.5000 0.2000 ( 2540 PWs) bands (ev): -14.3472 -14.3472 -12.7318 -12.7318 -3.1704 -3.1704 -2.9261 -2.9261 -1.8013 -1.8013 -1.2133 -1.2133 -0.8967 -0.8967 -0.8221 -0.8221 8.1721 8.1721 9.7047 9.7047 k = 0.5000 0.5000 0.2125 ( 2536 PWs) bands (ev): -14.3435 -14.3435 -12.7299 -12.7299 -3.1500 -3.1500 -2.9022 -2.9022 -1.8402 -1.8402 -1.2323 -1.2323 -0.9245 -0.9245 -0.8511 -0.8511 8.2244 8.2244 9.8515 9.8515 k = 0.5000 0.5000 0.2250 ( 2536 PWs) bands (ev): -14.3397 -14.3397 -12.7280 -12.7280 -3.1288 -3.1288 -2.8771 -2.8771 -1.8793 -1.8793 -1.2515 -1.2515 -0.9534 -0.9534 -0.8815 -0.8815 8.2782 8.2782 9.9126 9.9126 k = 0.5000 0.5000 0.2375 ( 2528 PWs) bands (ev): -14.3358 -14.3358 -12.7260 -12.7260 -3.1070 -3.1070 -2.8509 -2.8509 -1.9181 -1.9181 -1.2709 -1.2709 -0.9833 -0.9833 -0.9131 -0.9131 8.3330 8.3330 9.8482 9.8483 k = 0.5000 0.5000 0.2500 ( 2528 PWs) bands (ev): -14.3319 -14.3319 -12.7240 -12.7240 -3.0845 -3.0845 -2.8236 -2.8236 -1.9564 -1.9564 -1.2902 -1.2902 -1.0140 -1.0140 -0.9458 -0.9458 8.3887 8.3887 9.7852 9.7879 k = 0.5000 0.5000 0.2625 ( 2536 PWs) bands (ev): -14.3280 -14.3280 -12.7221 -12.7221 -3.0616 -3.0616 -2.7953 -2.7953 -1.9939 -1.9939 -1.3095 -1.3095 -1.0456 -1.0456 -0.9795 -0.9795 8.4449 8.4449 9.7248 9.7268 k = 0.5000 0.5000 0.2750 ( 2536 PWs) bands (ev): -14.3241 -14.3241 -12.7201 -12.7201 -3.0383 -3.0383 -2.7661 -2.7661 -2.0304 -2.0304 -1.3285 -1.3285 -1.0778 -1.0778 -1.0141 -1.0141 8.5013 8.5013 9.6673 9.6685 k = 0.5000 0.5000 0.2875 ( 2520 PWs) bands (ev): -14.3203 -14.3203 -12.7181 -12.7181 -3.0149 -3.0149 -2.7361 -2.7361 -2.0655 -2.0655 -1.3471 -1.3471 -1.1104 -1.1104 -1.0495 -1.0495 8.5575 8.5575 9.6128 9.6133 k = 0.5000 0.5000 0.3000 ( 2532 PWs) bands (ev): -14.3165 -14.3165 -12.7162 -12.7162 -2.9915 -2.9915 -2.7053 -2.7053 -2.0990 -2.0990 -1.3653 -1.3653 -1.1435 -1.1435 -1.0856 -1.0856 8.6133 8.6133 9.5610 9.5611 k = 0.5000 0.5000 0.3125 ( 2524 PWs) bands (ev): -14.3128 -14.3128 -12.7144 -12.7144 -2.9684 -2.9684 -2.6739 -2.6739 -2.1306 -2.1306 -1.3830 -1.3830 -1.1767 -1.1767 -1.1221 -1.1221 8.6682 8.6682 9.5120 9.5121 k = 0.5000 0.5000 0.3250 ( 2524 PWs) bands (ev): -14.3092 -14.3092 -12.7126 -12.7126 -2.9457 -2.9457 -2.6421 -2.6421 -2.1601 -2.1601 -1.4000 -1.4000 -1.2100 -1.2100 -1.1590 -1.1590 8.7219 8.7219 9.4658 9.4660 k = 0.5000 0.5000 0.3375 ( 2524 PWs) bands (ev): -14.3058 -14.3058 -12.7108 -12.7108 -2.9237 -2.9237 -2.6099 -2.6099 -2.1871 -2.1871 -1.4162 -1.4162 -1.2430 -1.2430 -1.1960 -1.1960 8.7741 8.7741 9.4229 9.4238 k = 0.5000 0.5000 0.3500 ( 2524 PWs) bands (ev): -14.3025 -14.3025 -12.7092 -12.7092 -2.9026 -2.9026 -2.5776 -2.5776 -2.2116 -2.2116 -1.4317 -1.4317 -1.2757 -1.2757 -1.2329 -1.2329 8.8243 8.8243 9.3830 9.3831 k = 0.5000 0.5000 0.3625 ( 2524 PWs) bands (ev): -14.2994 -14.2994 -12.7076 -12.7076 -2.8828 -2.8828 -2.5454 -2.5454 -2.2333 -2.2333 -1.4462 -1.4462 -1.3077 -1.3077 -1.2695 -1.2695 8.8723 8.8723 9.3464 9.3464 k = 0.5000 0.5000 0.3750 ( 2532 PWs) bands (ev): -14.2965 -14.2965 -12.7062 -12.7062 -2.8644 -2.8644 -2.5134 -2.5134 -2.2520 -2.2520 -1.4597 -1.4597 -1.3388 -1.3388 -1.3055 -1.3055 8.9176 8.9176 9.3129 9.3130 k = 0.5000 0.5000 0.3875 ( 2528 PWs) bands (ev): -14.2938 -14.2938 -12.7048 -12.7048 -2.8478 -2.8478 -2.4821 -2.4821 -2.2677 -2.2677 -1.4722 -1.4722 -1.3686 -1.3686 -1.3406 -1.3406 8.9599 8.9599 9.2826 9.2834 k = 0.5000 0.5000 0.4000 ( 2532 PWs) bands (ev): -14.2913 -14.2913 -12.7036 -12.7036 -2.8331 -2.8331 -2.4517 -2.4517 -2.2804 -2.2804 -1.4836 -1.4836 -1.3969 -1.3969 -1.3743 -1.3743 8.9988 8.9988 9.2555 9.2555 k = 0.5000 0.5000 0.4125 ( 2532 PWs) bands (ev): -14.2891 -14.2891 -12.7025 -12.7025 -2.8204 -2.8204 -2.4228 -2.4228 -2.2901 -2.2901 -1.4938 -1.4938 -1.4232 -1.4232 -1.4062 -1.4062 9.0341 9.0341 9.2316 9.2316 k = 0.5000 0.5000 0.4250 ( 2540 PWs) bands (ev): -14.2871 -14.2871 -12.7015 -12.7015 -2.8098 -2.8098 -2.3957 -2.3957 -2.2972 -2.2972 -1.5029 -1.5029 -1.4473 -1.4473 -1.4358 -1.4358 9.0654 9.0654 9.2108 9.2108 k = 0.5000 0.5000 0.4375 ( 2516 PWs) bands (ev): -14.2855 -14.2855 -12.7007 -12.7007 -2.8012 -2.8012 -2.3710 -2.3710 -2.3020 -2.3020 -1.5109 -1.5109 -1.4686 -1.4686 -1.4624 -1.4624 9.0924 9.0924 9.1935 9.1938 k = 0.5000 0.5000 0.4500 ( 2516 PWs) bands (ev): -14.2841 -14.2841 -12.7000 -12.7000 -2.7945 -2.7945 -2.3495 -2.3495 -2.3049 -2.3049 -1.5180 -1.5180 -1.4867 -1.4867 -1.4851 -1.4851 9.1148 9.1148 9.1792 9.1792 k = 0.5000 0.5000 0.4625 ( 2512 PWs) bands (ev): -14.2830 -14.2830 -12.6994 -12.6994 -2.7896 -2.7896 -2.3318 -2.3318 -2.3065 -2.3065 -1.5245 -1.5245 -1.5027 -1.5027 -1.5014 -1.5014 9.1324 9.1324 9.1681 9.1681 k = 0.5000 0.5000 0.4750 ( 2512 PWs) bands (ev): -14.2822 -14.2822 -12.6990 -12.6990 -2.7862 -2.7862 -2.3185 -2.3185 -2.3072 -2.3072 -1.5311 -1.5311 -1.5140 -1.5140 -1.5121 -1.5121 9.1448 9.1448 9.1605 9.1606 k = 0.5000 0.5000 0.4875 ( 2512 PWs) bands (ev): -14.2817 -14.2817 -12.6988 -12.6988 -2.7843 -2.7843 -2.3103 -2.3103 -2.3074 -2.3074 -1.5368 -1.5368 -1.5194 -1.5194 -1.5187 -1.5187 9.1509 9.1510 9.1573 9.1583 k = 0.5000 0.5000 0.5000 ( 2512 PWs) bands (ev): -14.2816 -14.2816 -12.6987 -12.6987 -2.7837 -2.7837 -2.3075 -2.3075 -2.3075 -2.3075 -1.5389 -1.5389 -1.5209 -1.5209 -1.5209 -1.5209 9.1513 9.1514 9.1579 9.1579 Writing output data file BrN.save init_run : 0.35s CPU 0.63s WALL ( 1 calls) electrons : 25.23s CPU 27.72s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.00s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 25.22s CPU 27.72s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.00s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 307 calls) cegterg : 23.44s CPU 23.93s WALL ( 349 calls) Called by sum_band: Called by *egterg: h_psi : 10.25s CPU 10.47s WALL ( 6031 calls) s_psi : 0.16s CPU 0.15s WALL ( 6031 calls) g_psi : 0.04s CPU 0.04s WALL ( 5375 calls) cdiaghg : 12.06s CPU 12.57s WALL ( 5682 calls) cegterg:over : 0.77s CPU 0.72s WALL ( 5375 calls) cegterg:upda : 0.66s CPU 0.63s WALL ( 5375 calls) cegterg:last : 0.29s CPU 0.30s WALL ( 867 calls) cdiaghg:chol : 0.58s CPU 0.66s WALL ( 5682 calls) cdiaghg:inve : 0.14s CPU 0.14s WALL ( 5682 calls) cdiaghg:para : 0.80s CPU 0.90s WALL ( 11364 calls) Called by h_psi: h_psi:vloc : 9.75s CPU 9.95s WALL ( 6031 calls) h_psi:vnl : 0.49s CPU 0.49s WALL ( 6031 calls) add_vuspsi : 0.17s CPU 0.17s WALL ( 6031 calls) General routines calbec : 0.32s CPU 0.31s WALL ( 6031 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.10s CPU 9.24s WALL ( 211960 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.07s WALL ( 614 calls) Parallel routines fft_scatter : 4.64s CPU 4.60s WALL ( 211983 calls) PWSCF : 30.88s CPU 57.39s WALL This run was terminated on: 16: 4:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=