Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:14 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: ./KBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 19 14 4 394 232 42 Max 21 15 5 398 248 45 Sum 717 509 169 14243 8709 1575 bravais-lattice index = 14 lattice parameter (alat) = 5.6692 a.u. unit-cell volume = 182.2050 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.669178 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) K 9.00 39.09830 K( 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= 406 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 2) = ( 0.0000000 0.0094340 -0.0000000), wk = 0.0024631 k( 3) = ( 0.0000000 0.0188679 -0.0000000), wk = 0.0024631 k( 4) = ( 0.0000000 0.0283019 -0.0000000), wk = 0.0024631 k( 5) = ( 0.0000000 0.0377359 -0.0000000), wk = 0.0024631 k( 6) = ( 0.0000000 0.0471698 -0.0000000), wk = 0.0024631 k( 7) = ( 0.0000000 0.0566038 -0.0000000), wk = 0.0024631 k( 8) = ( 0.0000000 0.0660377 -0.0000000), wk = 0.0024631 k( 9) = ( 0.0000000 0.0754717 -0.0000000), wk = 0.0024631 k( 10) = ( 0.0000000 0.0849057 -0.0000000), wk = 0.0024631 k( 11) = ( 0.0000000 0.0943396 -0.0000000), wk = 0.0024631 k( 12) = ( 0.0000000 0.1037736 -0.0000000), wk = 0.0024631 k( 13) = ( 0.0000000 0.1132076 -0.0000000), wk = 0.0024631 k( 14) = ( 0.0000000 0.1226415 -0.0000000), wk = 0.0024631 k( 15) = ( 0.0000000 0.1320755 -0.0000000), wk = 0.0024631 k( 16) = ( 0.0000000 0.1415094 -0.0000000), wk = 0.0024631 k( 17) = ( 0.0000000 0.1509434 -0.0000000), wk = 0.0024631 k( 18) = ( 0.0000000 0.1603774 -0.0000000), wk = 0.0024631 k( 19) = ( 0.0000000 0.1698113 -0.0000000), wk = 0.0024631 k( 20) = ( 0.0000000 0.1792453 -0.0000000), wk = 0.0024631 k( 21) = ( 0.0000000 0.1886792 -0.0000000), wk = 0.0024631 k( 22) = ( 0.0000000 0.1981132 -0.0000000), wk = 0.0024631 k( 23) = ( 0.0000000 0.2075472 -0.0000000), wk = 0.0024631 k( 24) = ( 0.0000000 0.2169811 -0.0000000), wk = 0.0024631 k( 25) = ( 0.0000000 0.2264151 -0.0000000), wk = 0.0024631 k( 26) = ( 0.0000000 0.2358491 -0.0000000), wk = 0.0024631 k( 27) = ( 0.0000000 0.2452830 -0.0000000), wk = 0.0024631 k( 28) = ( 0.0000000 0.2547170 -0.0000000), wk = 0.0024631 k( 29) = ( 0.0000000 0.2641509 -0.0000000), wk = 0.0024631 k( 30) = ( 0.0000000 0.2735849 -0.0000000), wk = 0.0024631 k( 31) = ( 0.0000000 0.2830189 -0.0000000), wk = 0.0024631 k( 32) = ( 0.0000000 0.2924528 -0.0000000), wk = 0.0024631 k( 33) = ( 0.0000000 0.3018868 -0.0000000), wk = 0.0024631 k( 34) = ( 0.0000000 0.3113207 -0.0000000), wk = 0.0024631 k( 35) = ( 0.0000000 0.3207547 -0.0000000), wk = 0.0024631 k( 36) = ( 0.0000000 0.3301887 -0.0000000), wk = 0.0024631 k( 37) = ( 0.0000000 0.3396226 -0.0000000), wk = 0.0024631 k( 38) = ( 0.0000000 0.3490566 -0.0000000), wk = 0.0024631 k( 39) = ( 0.0000000 0.3584906 -0.0000000), wk = 0.0024631 k( 40) = ( 0.0000000 0.3679245 -0.0000000), wk = 0.0024631 k( 41) = ( 0.0000000 0.3773585 -0.0000000), wk = 0.0024631 k( 42) = ( 0.0000000 0.3867925 -0.0000000), wk = 0.0024631 k( 43) = ( 0.0000000 0.3962264 -0.0000000), wk = 0.0024631 k( 44) = ( 0.0000000 0.4056604 -0.0000000), wk = 0.0024631 k( 45) = ( 0.0000000 0.4150943 -0.0000000), wk = 0.0024631 k( 46) = ( 0.0000000 0.4245283 -0.0000000), wk = 0.0024631 k( 47) = ( 0.0000000 0.4339623 -0.0000000), wk = 0.0024631 k( 48) = ( 0.0000000 0.4433962 -0.0000000), wk = 0.0024631 k( 49) = ( 0.0000000 0.4528302 -0.0000000), wk = 0.0024631 k( 50) = ( 0.0000000 0.4622641 -0.0000000), wk = 0.0024631 k( 51) = ( 0.0000000 0.4716981 -0.0000000), wk = 0.0024631 k( 52) = ( 0.0000000 0.4811321 -0.0000000), wk = 0.0024631 k( 53) = ( 0.0000000 0.4905660 -0.0000000), wk = 0.0024631 k( 54) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024631 k( 55) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024631 k( 56) = ( 0.0094340 0.5000000 -0.0000000), wk = 0.0024631 k( 57) = ( 0.0188679 0.5000000 -0.0000000), wk = 0.0024631 k( 58) = ( 0.0283019 0.5000000 -0.0000000), wk = 0.0024631 k( 59) = ( 0.0377359 0.5000000 -0.0000000), wk = 0.0024631 k( 60) = ( 0.0471698 0.5000000 -0.0000000), wk = 0.0024631 k( 61) = ( 0.0566038 0.5000000 -0.0000000), wk = 0.0024631 k( 62) = ( 0.0660377 0.5000000 -0.0000000), wk = 0.0024631 k( 63) = ( 0.0754717 0.5000000 -0.0000000), wk = 0.0024631 k( 64) = ( 0.0849057 0.5000000 -0.0000000), wk = 0.0024631 k( 65) = ( 0.0943396 0.5000000 -0.0000000), wk = 0.0024631 k( 66) = ( 0.1037736 0.5000000 -0.0000000), wk = 0.0024631 k( 67) = ( 0.1132076 0.5000000 -0.0000000), wk = 0.0024631 k( 68) = ( 0.1226415 0.5000000 -0.0000000), wk = 0.0024631 k( 69) = ( 0.1320755 0.5000000 -0.0000000), wk = 0.0024631 k( 70) = ( 0.1415094 0.5000000 -0.0000000), wk = 0.0024631 k( 71) = ( 0.1509434 0.5000000 -0.0000000), wk = 0.0024631 k( 72) = ( 0.1603774 0.5000000 -0.0000000), wk = 0.0024631 k( 73) = ( 0.1698113 0.5000000 -0.0000000), wk = 0.0024631 k( 74) = ( 0.1792453 0.5000000 -0.0000000), wk = 0.0024631 k( 75) = ( 0.1886792 0.5000000 -0.0000000), wk = 0.0024631 k( 76) = ( 0.1981132 0.5000000 -0.0000000), wk = 0.0024631 k( 77) = ( 0.2075472 0.5000000 -0.0000000), wk = 0.0024631 k( 78) = ( 0.2169811 0.5000000 -0.0000000), wk = 0.0024631 k( 79) = ( 0.2264151 0.5000000 -0.0000000), wk = 0.0024631 k( 80) = ( 0.2358491 0.5000000 -0.0000000), wk = 0.0024631 k( 81) = ( 0.2452830 0.5000000 -0.0000000), wk = 0.0024631 k( 82) = ( 0.2547170 0.5000000 -0.0000000), wk = 0.0024631 k( 83) = ( 0.2641509 0.5000000 -0.0000000), wk = 0.0024631 k( 84) = ( 0.2735849 0.5000000 -0.0000000), wk = 0.0024631 k( 85) = ( 0.2830189 0.5000000 -0.0000000), wk = 0.0024631 k( 86) = ( 0.2924528 0.5000000 -0.0000000), wk = 0.0024631 k( 87) = ( 0.3018868 0.5000000 -0.0000000), wk = 0.0024631 k( 88) = ( 0.3113207 0.5000000 -0.0000000), wk = 0.0024631 k( 89) = ( 0.3207547 0.5000000 -0.0000000), wk = 0.0024631 k( 90) = ( 0.3301887 0.5000000 -0.0000000), wk = 0.0024631 k( 91) = ( 0.3396226 0.5000000 -0.0000000), wk = 0.0024631 k( 92) = ( 0.3490566 0.5000000 -0.0000000), wk = 0.0024631 k( 93) = ( 0.3584906 0.5000000 -0.0000000), wk = 0.0024631 k( 94) = ( 0.3679245 0.5000000 -0.0000000), wk = 0.0024631 k( 95) = ( 0.3773585 0.5000000 -0.0000000), wk = 0.0024631 k( 96) = ( 0.3867925 0.5000000 -0.0000000), wk = 0.0024631 k( 97) = ( 0.3962264 0.5000000 -0.0000000), wk = 0.0024631 k( 98) = ( 0.4056604 0.5000000 -0.0000000), wk = 0.0024631 k( 99) = ( 0.4150943 0.5000000 -0.0000000), wk = 0.0024631 k( 100) = ( 0.4245283 0.5000000 -0.0000000), wk = 0.0024631 k( 101) = ( 0.4339623 0.5000000 -0.0000000), wk = 0.0024631 k( 102) = ( 0.4433962 0.5000000 -0.0000000), wk = 0.0024631 k( 103) = ( 0.4528302 0.5000000 -0.0000000), wk = 0.0024631 k( 104) = ( 0.4622641 0.5000000 -0.0000000), wk = 0.0024631 k( 105) = ( 0.4716981 0.5000000 -0.0000000), wk = 0.0024631 k( 106) = ( 0.4811321 0.5000000 -0.0000000), wk = 0.0024631 k( 107) = ( 0.4905660 0.5000000 -0.0000000), wk = 0.0024631 k( 108) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024631 k( 109) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024631 k( 110) = ( 0.4933333 0.4933333 -0.0000000), wk = 0.0024631 k( 111) = ( 0.4866667 0.4866667 -0.0000000), wk = 0.0024631 k( 112) = ( 0.4800000 0.4800000 -0.0000000), wk = 0.0024631 k( 113) = ( 0.4733333 0.4733333 -0.0000000), wk = 0.0024631 k( 114) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0024631 k( 115) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0024631 k( 116) = ( 0.4533333 0.4533333 -0.0000000), wk = 0.0024631 k( 117) = ( 0.4466667 0.4466667 -0.0000000), wk = 0.0024631 k( 118) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0024631 k( 119) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0024631 k( 120) = ( 0.4266667 0.4266667 -0.0000000), wk = 0.0024631 k( 121) = ( 0.4200000 0.4200000 -0.0000000), wk = 0.0024631 k( 122) = ( 0.4133333 0.4133333 -0.0000000), wk = 0.0024631 k( 123) = ( 0.4066667 0.4066667 -0.0000000), wk = 0.0024631 k( 124) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024631 k( 125) = ( 0.3933333 0.3933333 -0.0000000), wk = 0.0024631 k( 126) = ( 0.3866667 0.3866667 -0.0000000), wk = 0.0024631 k( 127) = ( 0.3800000 0.3800000 -0.0000000), wk = 0.0024631 k( 128) = ( 0.3733333 0.3733333 -0.0000000), wk = 0.0024631 k( 129) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0024631 k( 130) = ( 0.3600000 0.3600000 -0.0000000), wk = 0.0024631 k( 131) = ( 0.3533333 0.3533333 -0.0000000), wk = 0.0024631 k( 132) = ( 0.3466667 0.3466667 -0.0000000), wk = 0.0024631 k( 133) = ( 0.3400000 0.3400000 -0.0000000), wk = 0.0024631 k( 134) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0024631 k( 135) = ( 0.3266667 0.3266667 -0.0000000), wk = 0.0024631 k( 136) = ( 0.3200000 0.3200000 -0.0000000), wk = 0.0024631 k( 137) = ( 0.3133333 0.3133333 -0.0000000), wk = 0.0024631 k( 138) = ( 0.3066667 0.3066667 -0.0000000), wk = 0.0024631 k( 139) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0024631 k( 140) = ( 0.2933333 0.2933333 -0.0000000), wk = 0.0024631 k( 141) = ( 0.2866667 0.2866667 -0.0000000), wk = 0.0024631 k( 142) = ( 0.2800000 0.2800000 -0.0000000), wk = 0.0024631 k( 143) = ( 0.2733333 0.2733333 -0.0000000), wk = 0.0024631 k( 144) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0024631 k( 145) = ( 0.2600000 0.2600000 -0.0000000), wk = 0.0024631 k( 146) = ( 0.2533333 0.2533333 -0.0000000), wk = 0.0024631 k( 147) = ( 0.2466667 0.2466667 -0.0000000), wk = 0.0024631 k( 148) = ( 0.2400000 0.2400000 -0.0000000), wk = 0.0024631 k( 149) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0024631 k( 150) = ( 0.2266667 0.2266667 -0.0000000), wk = 0.0024631 k( 151) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0024631 k( 152) = ( 0.2133333 0.2133333 -0.0000000), wk = 0.0024631 k( 153) = ( 0.2066667 0.2066667 -0.0000000), wk = 0.0024631 k( 154) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024631 k( 155) = ( 0.1933333 0.1933333 -0.0000000), wk = 0.0024631 k( 156) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0024631 k( 157) = ( 0.1800000 0.1800000 -0.0000000), wk = 0.0024631 k( 158) = ( 0.1733333 0.1733333 -0.0000000), wk = 0.0024631 k( 159) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0024631 k( 160) = ( 0.1600000 0.1600000 -0.0000000), wk = 0.0024631 k( 161) = ( 0.1533333 0.1533333 -0.0000000), wk = 0.0024631 k( 162) = ( 0.1466667 0.1466667 -0.0000000), wk = 0.0024631 k( 163) = ( 0.1400000 0.1400000 -0.0000000), wk = 0.0024631 k( 164) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0024631 k( 165) = ( 0.1266667 0.1266667 -0.0000000), wk = 0.0024631 k( 166) = ( 0.1200000 0.1200000 -0.0000000), wk = 0.0024631 k( 167) = ( 0.1133333 0.1133333 -0.0000000), wk = 0.0024631 k( 168) = ( 0.1066667 0.1066667 -0.0000000), wk = 0.0024631 k( 169) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024631 k( 170) = ( 0.0933333 0.0933333 -0.0000000), wk = 0.0024631 k( 171) = ( 0.0866667 0.0866667 -0.0000000), wk = 0.0024631 k( 172) = ( 0.0800000 0.0800000 -0.0000000), wk = 0.0024631 k( 173) = ( 0.0733333 0.0733333 -0.0000000), wk = 0.0024631 k( 174) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0024631 k( 175) = ( 0.0600000 0.0600000 -0.0000000), wk = 0.0024631 k( 176) = ( 0.0533333 0.0533333 -0.0000000), wk = 0.0024631 k( 177) = ( 0.0466667 0.0466667 -0.0000000), wk = 0.0024631 k( 178) = ( 0.0400000 0.0400000 -0.0000000), wk = 0.0024631 k( 179) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0024631 k( 180) = ( 0.0266667 0.0266667 -0.0000000), wk = 0.0024631 k( 181) = ( 0.0200000 0.0200000 -0.0000000), wk = 0.0024631 k( 182) = ( 0.0133333 0.0133333 -0.0000000), wk = 0.0024631 k( 183) = ( 0.0066667 0.0066667 -0.0000000), wk = 0.0024631 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 186) = ( 0.0054945 0.0054945 0.0054945), wk = 0.0024631 k( 187) = ( 0.0109890 0.0109890 0.0109890), wk = 0.0024631 k( 188) = ( 0.0164835 0.0164835 0.0164835), wk = 0.0024631 k( 189) = ( 0.0219780 0.0219780 0.0219780), wk = 0.0024631 k( 190) = ( 0.0274725 0.0274725 0.0274725), wk = 0.0024631 k( 191) = ( 0.0329670 0.0329670 0.0329670), wk = 0.0024631 k( 192) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0024631 k( 193) = ( 0.0439560 0.0439560 0.0439560), wk = 0.0024631 k( 194) = ( 0.0494506 0.0494505 0.0494505), wk = 0.0024631 k( 195) = ( 0.0549451 0.0549450 0.0549450), wk = 0.0024631 k( 196) = ( 0.0604396 0.0604396 0.0604396), wk = 0.0024631 k( 197) = ( 0.0659341 0.0659341 0.0659341), wk = 0.0024631 k( 198) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0024631 k( 199) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0024631 k( 200) = ( 0.0824176 0.0824176 0.0824176), wk = 0.0024631 k( 201) = ( 0.0879121 0.0879121 0.0879121), wk = 0.0024631 k( 202) = ( 0.0934066 0.0934066 0.0934066), wk = 0.0024631 k( 203) = ( 0.0989011 0.0989011 0.0989011), wk = 0.0024631 k( 204) = ( 0.1043956 0.1043956 0.1043956), wk = 0.0024631 k( 205) = ( 0.1098901 0.1098901 0.1098901), wk = 0.0024631 k( 206) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0024631 k( 207) = ( 0.1208791 0.1208791 0.1208791), wk = 0.0024631 k( 208) = ( 0.1263736 0.1263736 0.1263736), wk = 0.0024631 k( 209) = ( 0.1318681 0.1318681 0.1318681), wk = 0.0024631 k( 210) = ( 0.1373626 0.1373626 0.1373626), wk = 0.0024631 k( 211) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0024631 k( 212) = ( 0.1483517 0.1483516 0.1483516), wk = 0.0024631 k( 213) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0024631 k( 214) = ( 0.1593407 0.1593407 0.1593407), wk = 0.0024631 k( 215) = ( 0.1648352 0.1648352 0.1648352), wk = 0.0024631 k( 216) = ( 0.1703297 0.1703297 0.1703297), wk = 0.0024631 k( 217) = ( 0.1758242 0.1758242 0.1758242), wk = 0.0024631 k( 218) = ( 0.1813187 0.1813187 0.1813187), wk = 0.0024631 k( 219) = ( 0.1868132 0.1868132 0.1868132), wk = 0.0024631 k( 220) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0024631 k( 221) = ( 0.1978022 0.1978022 0.1978022), wk = 0.0024631 k( 222) = ( 0.2032967 0.2032967 0.2032967), wk = 0.0024631 k( 223) = ( 0.2087912 0.2087912 0.2087912), wk = 0.0024631 k( 224) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0024631 k( 225) = ( 0.2197802 0.2197802 0.2197802), wk = 0.0024631 k( 226) = ( 0.2252747 0.2252747 0.2252747), wk = 0.0024631 k( 227) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0024631 k( 228) = ( 0.2362637 0.2362637 0.2362637), wk = 0.0024631 k( 229) = ( 0.2417582 0.2417582 0.2417582), wk = 0.0024631 k( 230) = ( 0.2472527 0.2472527 0.2472527), wk = 0.0024631 k( 231) = ( 0.2527472 0.2527472 0.2527472), wk = 0.0024631 k( 232) = ( 0.2582418 0.2582418 0.2582418), wk = 0.0024631 k( 233) = ( 0.2637363 0.2637363 0.2637363), wk = 0.0024631 k( 234) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0024631 k( 235) = ( 0.2747253 0.2747253 0.2747253), wk = 0.0024631 k( 236) = ( 0.2802198 0.2802198 0.2802198), wk = 0.0024631 k( 237) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0024631 k( 238) = ( 0.2912088 0.2912088 0.2912088), wk = 0.0024631 k( 239) = ( 0.2967033 0.2967033 0.2967033), wk = 0.0024631 k( 240) = ( 0.3021978 0.3021978 0.3021978), wk = 0.0024631 k( 241) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0024631 k( 242) = ( 0.3131868 0.3131868 0.3131868), wk = 0.0024631 k( 243) = ( 0.3186813 0.3186813 0.3186813), wk = 0.0024631 k( 244) = ( 0.3241758 0.3241758 0.3241758), wk = 0.0024631 k( 245) = ( 0.3296703 0.3296703 0.3296703), wk = 0.0024631 k( 246) = ( 0.3351648 0.3351648 0.3351648), wk = 0.0024631 k( 247) = ( 0.3406593 0.3406593 0.3406593), wk = 0.0024631 k( 248) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0024631 k( 249) = ( 0.3516483 0.3516483 0.3516483), wk = 0.0024631 k( 250) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0024631 k( 251) = ( 0.3626374 0.3626374 0.3626374), wk = 0.0024631 k( 252) = ( 0.3681319 0.3681319 0.3681319), wk = 0.0024631 k( 253) = ( 0.3736264 0.3736264 0.3736264), wk = 0.0024631 k( 254) = ( 0.3791209 0.3791209 0.3791209), wk = 0.0024631 k( 255) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0024631 k( 256) = ( 0.3901099 0.3901099 0.3901099), wk = 0.0024631 k( 257) = ( 0.3956044 0.3956044 0.3956044), wk = 0.0024631 k( 258) = ( 0.4010989 0.4010989 0.4010989), wk = 0.0024631 k( 259) = ( 0.4065934 0.4065934 0.4065934), wk = 0.0024631 k( 260) = ( 0.4120879 0.4120879 0.4120879), wk = 0.0024631 k( 261) = ( 0.4175824 0.4175824 0.4175824), wk = 0.0024631 k( 262) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0024631 k( 263) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0024631 k( 264) = ( 0.4340659 0.4340659 0.4340659), wk = 0.0024631 k( 265) = ( 0.4395604 0.4395604 0.4395604), wk = 0.0024631 k( 266) = ( 0.4450550 0.4450549 0.4450549), wk = 0.0024631 k( 267) = ( 0.4505495 0.4505494 0.4505494), wk = 0.0024631 k( 268) = ( 0.4560440 0.4560440 0.4560440), wk = 0.0024631 k( 269) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0024631 k( 270) = ( 0.4670330 0.4670330 0.4670330), wk = 0.0024631 k( 271) = ( 0.4725275 0.4725275 0.4725275), wk = 0.0024631 k( 272) = ( 0.4780220 0.4780220 0.4780220), wk = 0.0024631 k( 273) = ( 0.4835165 0.4835165 0.4835165), wk = 0.0024631 k( 274) = ( 0.4890110 0.4890110 0.4890110), wk = 0.0024631 k( 275) = ( 0.4945055 0.4945055 0.4945055), wk = 0.0024631 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 k( 278) = ( 0.4933333 0.5000000 0.4933333), wk = 0.0024631 k( 279) = ( 0.4866667 0.5000000 0.4866667), wk = 0.0024631 k( 280) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0024631 k( 281) = ( 0.4733333 0.5000000 0.4733333), wk = 0.0024631 k( 282) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0024631 k( 283) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0024631 k( 284) = ( 0.4533333 0.5000000 0.4533333), wk = 0.0024631 k( 285) = ( 0.4466667 0.5000000 0.4466667), wk = 0.0024631 k( 286) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0024631 k( 287) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0024631 k( 288) = ( 0.4266667 0.5000000 0.4266667), wk = 0.0024631 k( 289) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0024631 k( 290) = ( 0.4133333 0.5000000 0.4133333), wk = 0.0024631 k( 291) = ( 0.4066667 0.5000000 0.4066667), wk = 0.0024631 k( 292) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0024631 k( 293) = ( 0.3933333 0.5000000 0.3933333), wk = 0.0024631 k( 294) = ( 0.3866667 0.5000000 0.3866667), wk = 0.0024631 k( 295) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0024631 k( 296) = ( 0.3733333 0.5000000 0.3733333), wk = 0.0024631 k( 297) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0024631 k( 298) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0024631 k( 299) = ( 0.3533333 0.5000000 0.3533333), wk = 0.0024631 k( 300) = ( 0.3466667 0.5000000 0.3466667), wk = 0.0024631 k( 301) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0024631 k( 302) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0024631 k( 303) = ( 0.3266667 0.5000000 0.3266667), wk = 0.0024631 k( 304) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0024631 k( 305) = ( 0.3133333 0.5000000 0.3133333), wk = 0.0024631 k( 306) = ( 0.3066667 0.5000000 0.3066667), wk = 0.0024631 k( 307) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0024631 k( 308) = ( 0.2933333 0.5000000 0.2933333), wk = 0.0024631 k( 309) = ( 0.2866667 0.5000000 0.2866667), wk = 0.0024631 k( 310) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0024631 k( 311) = ( 0.2733333 0.5000000 0.2733333), wk = 0.0024631 k( 312) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0024631 k( 313) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0024631 k( 314) = ( 0.2533333 0.5000000 0.2533333), wk = 0.0024631 k( 315) = ( 0.2466667 0.5000000 0.2466667), wk = 0.0024631 k( 316) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0024631 k( 317) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0024631 k( 318) = ( 0.2266667 0.5000000 0.2266667), wk = 0.0024631 k( 319) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0024631 k( 320) = ( 0.2133333 0.5000000 0.2133333), wk = 0.0024631 k( 321) = ( 0.2066667 0.5000000 0.2066667), wk = 0.0024631 k( 322) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0024631 k( 323) = ( 0.1933333 0.5000000 0.1933333), wk = 0.0024631 k( 324) = ( 0.1866667 0.5000000 0.1866667), wk = 0.0024631 k( 325) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0024631 k( 326) = ( 0.1733333 0.5000000 0.1733333), wk = 0.0024631 k( 327) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0024631 k( 328) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0024631 k( 329) = ( 0.1533333 0.5000000 0.1533333), wk = 0.0024631 k( 330) = ( 0.1466667 0.5000000 0.1466667), wk = 0.0024631 k( 331) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0024631 k( 332) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0024631 k( 333) = ( 0.1266667 0.5000000 0.1266667), wk = 0.0024631 k( 334) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0024631 k( 335) = ( 0.1133333 0.5000000 0.1133333), wk = 0.0024631 k( 336) = ( 0.1066667 0.5000000 0.1066667), wk = 0.0024631 k( 337) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0024631 k( 338) = ( 0.0933333 0.5000000 0.0933333), wk = 0.0024631 k( 339) = ( 0.0866667 0.5000000 0.0866667), wk = 0.0024631 k( 340) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0024631 k( 341) = ( 0.0733333 0.5000000 0.0733333), wk = 0.0024631 k( 342) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0024631 k( 343) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0024631 k( 344) = ( 0.0533333 0.5000000 0.0533333), wk = 0.0024631 k( 345) = ( 0.0466667 0.5000000 0.0466667), wk = 0.0024631 k( 346) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0024631 k( 347) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0024631 k( 348) = ( 0.0266667 0.5000000 0.0266667), wk = 0.0024631 k( 349) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0024631 k( 350) = ( 0.0133333 0.5000000 0.0133333), wk = 0.0024631 k( 351) = ( 0.0066667 0.5000000 0.0066667), wk = 0.0024631 k( 352) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0024631 k( 353) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0024631 k( 354) = ( 0.5000000 0.5000000 0.0094340), wk = 0.0024631 k( 355) = ( 0.5000000 0.5000000 0.0188679), wk = 0.0024631 k( 356) = ( 0.5000000 0.5000000 0.0283019), wk = 0.0024631 k( 357) = ( 0.5000000 0.5000000 0.0377358), wk = 0.0024631 k( 358) = ( 0.5000000 0.5000000 0.0471698), wk = 0.0024631 k( 359) = ( 0.5000000 0.5000000 0.0566038), wk = 0.0024631 k( 360) = ( 0.5000000 0.5000000 0.0660377), wk = 0.0024631 k( 361) = ( 0.5000000 0.5000000 0.0754717), wk = 0.0024631 k( 362) = ( 0.5000000 0.5000000 0.0849057), wk = 0.0024631 k( 363) = ( 0.5000000 0.5000000 0.0943396), wk = 0.0024631 k( 364) = ( 0.5000000 0.5000000 0.1037736), wk = 0.0024631 k( 365) = ( 0.5000000 0.5000000 0.1132075), wk = 0.0024631 k( 366) = ( 0.5000000 0.5000000 0.1226415), wk = 0.0024631 k( 367) = ( 0.5000000 0.5000000 0.1320755), wk = 0.0024631 k( 368) = ( 0.5000000 0.5000000 0.1415094), wk = 0.0024631 k( 369) = ( 0.5000000 0.5000000 0.1509434), wk = 0.0024631 k( 370) = ( 0.5000000 0.5000000 0.1603774), wk = 0.0024631 k( 371) = ( 0.5000000 0.5000000 0.1698113), wk = 0.0024631 k( 372) = ( 0.5000000 0.5000000 0.1792453), wk = 0.0024631 k( 373) = ( 0.5000000 0.5000000 0.1886792), wk = 0.0024631 k( 374) = ( 0.5000000 0.5000000 0.1981132), wk = 0.0024631 k( 375) = ( 0.5000000 0.5000000 0.2075472), wk = 0.0024631 k( 376) = ( 0.5000000 0.5000000 0.2169811), wk = 0.0024631 k( 377) = ( 0.5000000 0.5000000 0.2264151), wk = 0.0024631 k( 378) = ( 0.5000000 0.5000000 0.2358491), wk = 0.0024631 k( 379) = ( 0.5000000 0.5000000 0.2452830), wk = 0.0024631 k( 380) = ( 0.5000000 0.5000000 0.2547170), wk = 0.0024631 k( 381) = ( 0.5000000 0.5000000 0.2641509), wk = 0.0024631 k( 382) = ( 0.5000000 0.5000000 0.2735849), wk = 0.0024631 k( 383) = ( 0.5000000 0.5000000 0.2830189), wk = 0.0024631 k( 384) = ( 0.5000000 0.5000000 0.2924528), wk = 0.0024631 k( 385) = ( 0.5000000 0.5000000 0.3018868), wk = 0.0024631 k( 386) = ( 0.5000000 0.5000000 0.3113207), wk = 0.0024631 k( 387) = ( 0.5000000 0.5000000 0.3207547), wk = 0.0024631 k( 388) = ( 0.5000000 0.5000000 0.3301887), wk = 0.0024631 k( 389) = ( 0.5000000 0.5000000 0.3396226), wk = 0.0024631 k( 390) = ( 0.5000000 0.5000000 0.3490566), wk = 0.0024631 k( 391) = ( 0.5000000 0.5000000 0.3584906), wk = 0.0024631 k( 392) = ( 0.5000000 0.5000000 0.3679245), wk = 0.0024631 k( 393) = ( 0.5000000 0.5000000 0.3773585), wk = 0.0024631 k( 394) = ( 0.5000000 0.5000000 0.3867924), wk = 0.0024631 k( 395) = ( 0.5000000 0.5000000 0.3962264), wk = 0.0024631 k( 396) = ( 0.5000000 0.5000000 0.4056604), wk = 0.0024631 k( 397) = ( 0.5000000 0.5000000 0.4150943), wk = 0.0024631 k( 398) = ( 0.5000000 0.5000000 0.4245283), wk = 0.0024631 k( 399) = ( 0.5000000 0.5000000 0.4339623), wk = 0.0024631 k( 400) = ( 0.5000000 0.5000000 0.4433962), wk = 0.0024631 k( 401) = ( 0.5000000 0.5000000 0.4528302), wk = 0.0024631 k( 402) = ( 0.5000000 0.5000000 0.4622641), wk = 0.0024631 k( 403) = ( 0.5000000 0.5000000 0.4716981), wk = 0.0024631 k( 404) = ( 0.5000000 0.5000000 0.4811321), wk = 0.0024631 k( 405) = ( 0.5000000 0.5000000 0.4905660), wk = 0.0024631 k( 406) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 2) = ( 0.0000000 0.0094340 0.0000000), wk = 0.0024631 k( 3) = ( 0.0000000 0.0188679 0.0000000), wk = 0.0024631 k( 4) = ( 0.0000000 0.0283019 0.0000000), wk = 0.0024631 k( 5) = ( 0.0000000 0.0377359 0.0000000), wk = 0.0024631 k( 6) = ( 0.0000000 0.0471698 0.0000000), wk = 0.0024631 k( 7) = ( 0.0000000 0.0566038 0.0000000), wk = 0.0024631 k( 8) = ( 0.0000000 0.0660377 0.0000000), wk = 0.0024631 k( 9) = ( 0.0000000 0.0754717 0.0000000), wk = 0.0024631 k( 10) = ( 0.0000000 0.0849057 0.0000000), wk = 0.0024631 k( 11) = ( 0.0000000 0.0943396 0.0000000), wk = 0.0024631 k( 12) = ( 0.0000000 0.1037736 0.0000000), wk = 0.0024631 k( 13) = ( 0.0000000 0.1132076 0.0000000), wk = 0.0024631 k( 14) = ( 0.0000000 0.1226415 0.0000000), wk = 0.0024631 k( 15) = ( 0.0000000 0.1320755 0.0000000), wk = 0.0024631 k( 16) = ( 0.0000000 0.1415094 0.0000000), wk = 0.0024631 k( 17) = ( 0.0000000 0.1509434 0.0000000), wk = 0.0024631 k( 18) = ( 0.0000000 0.1603774 0.0000000), wk = 0.0024631 k( 19) = ( 0.0000000 0.1698113 0.0000000), wk = 0.0024631 k( 20) = ( 0.0000000 0.1792453 0.0000000), wk = 0.0024631 k( 21) = ( 0.0000000 0.1886792 0.0000000), wk = 0.0024631 k( 22) = ( 0.0000000 0.1981132 0.0000000), wk = 0.0024631 k( 23) = ( 0.0000000 0.2075472 0.0000000), wk = 0.0024631 k( 24) = ( 0.0000000 0.2169811 0.0000000), wk = 0.0024631 k( 25) = ( 0.0000000 0.2264151 0.0000000), wk = 0.0024631 k( 26) = ( 0.0000000 0.2358491 0.0000000), wk = 0.0024631 k( 27) = ( 0.0000000 0.2452830 0.0000000), wk = 0.0024631 k( 28) = ( 0.0000000 0.2547170 0.0000000), wk = 0.0024631 k( 29) = ( 0.0000000 0.2641509 0.0000000), wk = 0.0024631 k( 30) = ( 0.0000000 0.2735849 0.0000000), wk = 0.0024631 k( 31) = ( 0.0000000 0.2830189 0.0000000), wk = 0.0024631 k( 32) = ( 0.0000000 0.2924528 0.0000000), wk = 0.0024631 k( 33) = ( 0.0000000 0.3018868 0.0000000), wk = 0.0024631 k( 34) = ( 0.0000000 0.3113207 0.0000000), wk = 0.0024631 k( 35) = ( 0.0000000 0.3207547 0.0000000), wk = 0.0024631 k( 36) = ( 0.0000000 0.3301887 0.0000000), wk = 0.0024631 k( 37) = ( 0.0000000 0.3396226 0.0000000), wk = 0.0024631 k( 38) = ( 0.0000000 0.3490566 0.0000000), wk = 0.0024631 k( 39) = ( 0.0000000 0.3584906 0.0000000), wk = 0.0024631 k( 40) = ( 0.0000000 0.3679245 0.0000000), wk = 0.0024631 k( 41) = ( 0.0000000 0.3773585 0.0000000), wk = 0.0024631 k( 42) = ( 0.0000000 0.3867925 0.0000000), wk = 0.0024631 k( 43) = ( 0.0000000 0.3962264 0.0000000), wk = 0.0024631 k( 44) = ( 0.0000000 0.4056604 0.0000000), wk = 0.0024631 k( 45) = ( 0.0000000 0.4150943 0.0000000), wk = 0.0024631 k( 46) = ( 0.0000000 0.4245283 0.0000000), wk = 0.0024631 k( 47) = ( 0.0000000 0.4339623 0.0000000), wk = 0.0024631 k( 48) = ( 0.0000000 0.4433962 0.0000000), wk = 0.0024631 k( 49) = ( 0.0000000 0.4528302 0.0000000), wk = 0.0024631 k( 50) = ( 0.0000000 0.4622641 0.0000000), wk = 0.0024631 k( 51) = ( 0.0000000 0.4716981 0.0000000), wk = 0.0024631 k( 52) = ( 0.0000000 0.4811321 0.0000000), wk = 0.0024631 k( 53) = ( 0.0000000 0.4905660 0.0000000), wk = 0.0024631 k( 54) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024631 k( 55) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024631 k( 56) = ( 0.0094340 0.5000000 0.0000000), wk = 0.0024631 k( 57) = ( 0.0188679 0.5000000 0.0000000), wk = 0.0024631 k( 58) = ( 0.0283019 0.5000000 0.0000000), wk = 0.0024631 k( 59) = ( 0.0377359 0.5000000 0.0000000), wk = 0.0024631 k( 60) = ( 0.0471698 0.5000000 0.0000000), wk = 0.0024631 k( 61) = ( 0.0566038 0.5000000 0.0000000), wk = 0.0024631 k( 62) = ( 0.0660377 0.5000000 0.0000000), wk = 0.0024631 k( 63) = ( 0.0754717 0.5000000 0.0000000), wk = 0.0024631 k( 64) = ( 0.0849057 0.5000000 0.0000000), wk = 0.0024631 k( 65) = ( 0.0943396 0.5000000 0.0000000), wk = 0.0024631 k( 66) = ( 0.1037736 0.5000000 0.0000000), wk = 0.0024631 k( 67) = ( 0.1132076 0.5000000 0.0000000), wk = 0.0024631 k( 68) = ( 0.1226415 0.5000000 0.0000000), wk = 0.0024631 k( 69) = ( 0.1320755 0.5000000 0.0000000), wk = 0.0024631 k( 70) = ( 0.1415094 0.5000000 0.0000000), wk = 0.0024631 k( 71) = ( 0.1509434 0.5000000 0.0000000), wk = 0.0024631 k( 72) = ( 0.1603774 0.5000000 0.0000000), wk = 0.0024631 k( 73) = ( 0.1698113 0.5000000 0.0000000), wk = 0.0024631 k( 74) = ( 0.1792453 0.5000000 0.0000000), wk = 0.0024631 k( 75) = ( 0.1886792 0.5000000 0.0000000), wk = 0.0024631 k( 76) = ( 0.1981132 0.5000000 0.0000000), wk = 0.0024631 k( 77) = ( 0.2075472 0.5000000 0.0000000), wk = 0.0024631 k( 78) = ( 0.2169811 0.5000000 0.0000000), wk = 0.0024631 k( 79) = ( 0.2264151 0.5000000 0.0000000), wk = 0.0024631 k( 80) = ( 0.2358491 0.5000000 0.0000000), wk = 0.0024631 k( 81) = ( 0.2452830 0.5000000 0.0000000), wk = 0.0024631 k( 82) = ( 0.2547170 0.5000000 0.0000000), wk = 0.0024631 k( 83) = ( 0.2641509 0.5000000 0.0000000), wk = 0.0024631 k( 84) = ( 0.2735849 0.5000000 0.0000000), wk = 0.0024631 k( 85) = ( 0.2830189 0.5000000 0.0000000), wk = 0.0024631 k( 86) = ( 0.2924528 0.5000000 -0.0000000), wk = 0.0024631 k( 87) = ( 0.3018868 0.5000000 0.0000000), wk = 0.0024631 k( 88) = ( 0.3113207 0.5000000 0.0000000), wk = 0.0024631 k( 89) = ( 0.3207547 0.5000000 0.0000000), wk = 0.0024631 k( 90) = ( 0.3301887 0.5000000 0.0000000), wk = 0.0024631 k( 91) = ( 0.3396226 0.5000000 0.0000000), wk = 0.0024631 k( 92) = ( 0.3490566 0.5000000 -0.0000000), wk = 0.0024631 k( 93) = ( 0.3584906 0.5000000 0.0000000), wk = 0.0024631 k( 94) = ( 0.3679245 0.5000000 0.0000000), wk = 0.0024631 k( 95) = ( 0.3773585 0.5000000 0.0000000), wk = 0.0024631 k( 96) = ( 0.3867925 0.5000000 0.0000000), wk = 0.0024631 k( 97) = ( 0.3962264 0.5000000 0.0000000), wk = 0.0024631 k( 98) = ( 0.4056604 0.5000000 0.0000000), wk = 0.0024631 k( 99) = ( 0.4150943 0.5000000 0.0000000), wk = 0.0024631 k( 100) = ( 0.4245283 0.5000000 0.0000000), wk = 0.0024631 k( 101) = ( 0.4339623 0.5000000 0.0000000), wk = 0.0024631 k( 102) = ( 0.4433962 0.5000000 -0.0000000), wk = 0.0024631 k( 103) = ( 0.4528302 0.5000000 0.0000000), wk = 0.0024631 k( 104) = ( 0.4622641 0.5000000 0.0000000), wk = 0.0024631 k( 105) = ( 0.4716981 0.5000000 0.0000000), wk = 0.0024631 k( 106) = ( 0.4811321 0.5000000 0.0000000), wk = 0.0024631 k( 107) = ( 0.4905660 0.5000000 0.0000000), wk = 0.0024631 k( 108) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024631 k( 109) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024631 k( 110) = ( 0.4933333 0.4933333 0.0000000), wk = 0.0024631 k( 111) = ( 0.4866667 0.4866667 0.0000000), wk = 0.0024631 k( 112) = ( 0.4800000 0.4800000 0.0000000), wk = 0.0024631 k( 113) = ( 0.4733333 0.4733333 0.0000000), wk = 0.0024631 k( 114) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0024631 k( 115) = ( 0.4600000 0.4600000 -0.0000000), wk = 0.0024631 k( 116) = ( 0.4533333 0.4533333 0.0000000), wk = 0.0024631 k( 117) = ( 0.4466667 0.4466667 -0.0000000), wk = 0.0024631 k( 118) = ( 0.4400000 0.4400000 -0.0000000), wk = 0.0024631 k( 119) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0024631 k( 120) = ( 0.4266667 0.4266667 -0.0000000), wk = 0.0024631 k( 121) = ( 0.4200000 0.4200000 0.0000000), wk = 0.0024631 k( 122) = ( 0.4133333 0.4133333 0.0000000), wk = 0.0024631 k( 123) = ( 0.4066667 0.4066667 -0.0000000), wk = 0.0024631 k( 124) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0024631 k( 125) = ( 0.3933333 0.3933333 0.0000000), wk = 0.0024631 k( 126) = ( 0.3866667 0.3866667 -0.0000000), wk = 0.0024631 k( 127) = ( 0.3800000 0.3800000 0.0000000), wk = 0.0024631 k( 128) = ( 0.3733333 0.3733333 0.0000000), wk = 0.0024631 k( 129) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0024631 k( 130) = ( 0.3600000 0.3600000 0.0000000), wk = 0.0024631 k( 131) = ( 0.3533333 0.3533333 0.0000000), wk = 0.0024631 k( 132) = ( 0.3466667 0.3466667 0.0000000), wk = 0.0024631 k( 133) = ( 0.3400000 0.3400000 0.0000000), wk = 0.0024631 k( 134) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0024631 k( 135) = ( 0.3266667 0.3266667 0.0000000), wk = 0.0024631 k( 136) = ( 0.3200000 0.3200000 0.0000000), wk = 0.0024631 k( 137) = ( 0.3133333 0.3133333 0.0000000), wk = 0.0024631 k( 138) = ( 0.3066667 0.3066667 0.0000000), wk = 0.0024631 k( 139) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0024631 k( 140) = ( 0.2933333 0.2933333 0.0000000), wk = 0.0024631 k( 141) = ( 0.2866667 0.2866667 0.0000000), wk = 0.0024631 k( 142) = ( 0.2800000 0.2800000 0.0000000), wk = 0.0024631 k( 143) = ( 0.2733333 0.2733333 0.0000000), wk = 0.0024631 k( 144) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0024631 k( 145) = ( 0.2600000 0.2600000 0.0000000), wk = 0.0024631 k( 146) = ( 0.2533333 0.2533333 0.0000000), wk = 0.0024631 k( 147) = ( 0.2466667 0.2466667 0.0000000), wk = 0.0024631 k( 148) = ( 0.2400000 0.2400000 0.0000000), wk = 0.0024631 k( 149) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0024631 k( 150) = ( 0.2266667 0.2266667 0.0000000), wk = 0.0024631 k( 151) = ( 0.2200000 0.2200000 -0.0000000), wk = 0.0024631 k( 152) = ( 0.2133333 0.2133333 0.0000000), wk = 0.0024631 k( 153) = ( 0.2066667 0.2066667 -0.0000000), wk = 0.0024631 k( 154) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0024631 k( 155) = ( 0.1933333 0.1933333 0.0000000), wk = 0.0024631 k( 156) = ( 0.1866667 0.1866667 -0.0000000), wk = 0.0024631 k( 157) = ( 0.1800000 0.1800000 0.0000000), wk = 0.0024631 k( 158) = ( 0.1733333 0.1733333 0.0000000), wk = 0.0024631 k( 159) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0024631 k( 160) = ( 0.1600000 0.1600000 0.0000000), wk = 0.0024631 k( 161) = ( 0.1533333 0.1533333 0.0000000), wk = 0.0024631 k( 162) = ( 0.1466667 0.1466667 0.0000000), wk = 0.0024631 k( 163) = ( 0.1400000 0.1400000 0.0000000), wk = 0.0024631 k( 164) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0024631 k( 165) = ( 0.1266667 0.1266667 0.0000000), wk = 0.0024631 k( 166) = ( 0.1200000 0.1200000 0.0000000), wk = 0.0024631 k( 167) = ( 0.1133333 0.1133333 0.0000000), wk = 0.0024631 k( 168) = ( 0.1066667 0.1066667 0.0000000), wk = 0.0024631 k( 169) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0024631 k( 170) = ( 0.0933333 0.0933333 0.0000000), wk = 0.0024631 k( 171) = ( 0.0866667 0.0866667 0.0000000), wk = 0.0024631 k( 172) = ( 0.0800000 0.0800000 0.0000000), wk = 0.0024631 k( 173) = ( 0.0733333 0.0733333 0.0000000), wk = 0.0024631 k( 174) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0024631 k( 175) = ( 0.0600000 0.0600000 0.0000000), wk = 0.0024631 k( 176) = ( 0.0533333 0.0533333 0.0000000), wk = 0.0024631 k( 177) = ( 0.0466667 0.0466667 0.0000000), wk = 0.0024631 k( 178) = ( 0.0400000 0.0400000 0.0000000), wk = 0.0024631 k( 179) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0024631 k( 180) = ( 0.0266667 0.0266667 0.0000000), wk = 0.0024631 k( 181) = ( 0.0200000 0.0200000 0.0000000), wk = 0.0024631 k( 182) = ( 0.0133333 0.0133333 -0.0000000), wk = 0.0024631 k( 183) = ( 0.0066667 0.0066667 0.0000000), wk = 0.0024631 k( 184) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 185) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024631 k( 186) = ( 0.0054945 0.0054945 0.0054945), wk = 0.0024631 k( 187) = ( 0.0109890 0.0109890 0.0109890), wk = 0.0024631 k( 188) = ( 0.0164835 0.0164835 0.0164835), wk = 0.0024631 k( 189) = ( 0.0219780 0.0219780 0.0219780), wk = 0.0024631 k( 190) = ( 0.0274725 0.0274725 0.0274725), wk = 0.0024631 k( 191) = ( 0.0329670 0.0329670 0.0329670), wk = 0.0024631 k( 192) = ( 0.0384615 0.0384615 0.0384615), wk = 0.0024631 k( 193) = ( 0.0439560 0.0439560 0.0439560), wk = 0.0024631 k( 194) = ( 0.0494506 0.0494506 0.0494506), wk = 0.0024631 k( 195) = ( 0.0549451 0.0549451 0.0549451), wk = 0.0024631 k( 196) = ( 0.0604396 0.0604396 0.0604396), wk = 0.0024631 k( 197) = ( 0.0659341 0.0659341 0.0659341), wk = 0.0024631 k( 198) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0024631 k( 199) = ( 0.0769231 0.0769231 0.0769231), wk = 0.0024631 k( 200) = ( 0.0824176 0.0824176 0.0824176), wk = 0.0024631 k( 201) = ( 0.0879121 0.0879121 0.0879121), wk = 0.0024631 k( 202) = ( 0.0934066 0.0934066 0.0934066), wk = 0.0024631 k( 203) = ( 0.0989011 0.0989011 0.0989011), wk = 0.0024631 k( 204) = ( 0.1043956 0.1043956 0.1043956), wk = 0.0024631 k( 205) = ( 0.1098901 0.1098901 0.1098901), wk = 0.0024631 k( 206) = ( 0.1153846 0.1153846 0.1153846), wk = 0.0024631 k( 207) = ( 0.1208791 0.1208791 0.1208791), wk = 0.0024631 k( 208) = ( 0.1263736 0.1263736 0.1263736), wk = 0.0024631 k( 209) = ( 0.1318681 0.1318681 0.1318681), wk = 0.0024631 k( 210) = ( 0.1373626 0.1373626 0.1373626), wk = 0.0024631 k( 211) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0024631 k( 212) = ( 0.1483517 0.1483517 0.1483517), wk = 0.0024631 k( 213) = ( 0.1538461 0.1538461 0.1538461), wk = 0.0024631 k( 214) = ( 0.1593407 0.1593407 0.1593407), wk = 0.0024631 k( 215) = ( 0.1648352 0.1648352 0.1648352), wk = 0.0024631 k( 216) = ( 0.1703297 0.1703297 0.1703297), wk = 0.0024631 k( 217) = ( 0.1758242 0.1758242 0.1758242), wk = 0.0024631 k( 218) = ( 0.1813187 0.1813187 0.1813187), wk = 0.0024631 k( 219) = ( 0.1868132 0.1868132 0.1868132), wk = 0.0024631 k( 220) = ( 0.1923077 0.1923077 0.1923077), wk = 0.0024631 k( 221) = ( 0.1978022 0.1978022 0.1978022), wk = 0.0024631 k( 222) = ( 0.2032967 0.2032967 0.2032967), wk = 0.0024631 k( 223) = ( 0.2087912 0.2087912 0.2087912), wk = 0.0024631 k( 224) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0024631 k( 225) = ( 0.2197802 0.2197802 0.2197802), wk = 0.0024631 k( 226) = ( 0.2252747 0.2252747 0.2252747), wk = 0.0024631 k( 227) = ( 0.2307692 0.2307692 0.2307692), wk = 0.0024631 k( 228) = ( 0.2362637 0.2362637 0.2362637), wk = 0.0024631 k( 229) = ( 0.2417582 0.2417582 0.2417582), wk = 0.0024631 k( 230) = ( 0.2472527 0.2472527 0.2472527), wk = 0.0024631 k( 231) = ( 0.2527472 0.2527472 0.2527472), wk = 0.0024631 k( 232) = ( 0.2582418 0.2582418 0.2582418), wk = 0.0024631 k( 233) = ( 0.2637363 0.2637363 0.2637363), wk = 0.0024631 k( 234) = ( 0.2692308 0.2692308 0.2692308), wk = 0.0024631 k( 235) = ( 0.2747253 0.2747253 0.2747253), wk = 0.0024631 k( 236) = ( 0.2802198 0.2802198 0.2802198), wk = 0.0024631 k( 237) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0024631 k( 238) = ( 0.2912088 0.2912088 0.2912088), wk = 0.0024631 k( 239) = ( 0.2967033 0.2967033 0.2967033), wk = 0.0024631 k( 240) = ( 0.3021978 0.3021978 0.3021978), wk = 0.0024631 k( 241) = ( 0.3076923 0.3076923 0.3076923), wk = 0.0024631 k( 242) = ( 0.3131868 0.3131868 0.3131868), wk = 0.0024631 k( 243) = ( 0.3186813 0.3186813 0.3186813), wk = 0.0024631 k( 244) = ( 0.3241758 0.3241758 0.3241758), wk = 0.0024631 k( 245) = ( 0.3296703 0.3296703 0.3296703), wk = 0.0024631 k( 246) = ( 0.3351648 0.3351648 0.3351648), wk = 0.0024631 k( 247) = ( 0.3406593 0.3406593 0.3406593), wk = 0.0024631 k( 248) = ( 0.3461538 0.3461538 0.3461538), wk = 0.0024631 k( 249) = ( 0.3516483 0.3516483 0.3516483), wk = 0.0024631 k( 250) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0024631 k( 251) = ( 0.3626374 0.3626374 0.3626374), wk = 0.0024631 k( 252) = ( 0.3681319 0.3681319 0.3681319), wk = 0.0024631 k( 253) = ( 0.3736264 0.3736264 0.3736264), wk = 0.0024631 k( 254) = ( 0.3791209 0.3791209 0.3791209), wk = 0.0024631 k( 255) = ( 0.3846154 0.3846154 0.3846154), wk = 0.0024631 k( 256) = ( 0.3901099 0.3901099 0.3901099), wk = 0.0024631 k( 257) = ( 0.3956044 0.3956044 0.3956044), wk = 0.0024631 k( 258) = ( 0.4010989 0.4010989 0.4010989), wk = 0.0024631 k( 259) = ( 0.4065934 0.4065934 0.4065934), wk = 0.0024631 k( 260) = ( 0.4120879 0.4120879 0.4120879), wk = 0.0024631 k( 261) = ( 0.4175824 0.4175824 0.4175824), wk = 0.0024631 k( 262) = ( 0.4230769 0.4230769 0.4230769), wk = 0.0024631 k( 263) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0024631 k( 264) = ( 0.4340659 0.4340659 0.4340659), wk = 0.0024631 k( 265) = ( 0.4395604 0.4395604 0.4395604), wk = 0.0024631 k( 266) = ( 0.4450550 0.4450550 0.4450550), wk = 0.0024631 k( 267) = ( 0.4505495 0.4505495 0.4505495), wk = 0.0024631 k( 268) = ( 0.4560440 0.4560440 0.4560440), wk = 0.0024631 k( 269) = ( 0.4615385 0.4615385 0.4615385), wk = 0.0024631 k( 270) = ( 0.4670330 0.4670330 0.4670330), wk = 0.0024631 k( 271) = ( 0.4725275 0.4725275 0.4725275), wk = 0.0024631 k( 272) = ( 0.4780220 0.4780220 0.4780220), wk = 0.0024631 k( 273) = ( 0.4835165 0.4835165 0.4835165), wk = 0.0024631 k( 274) = ( 0.4890110 0.4890110 0.4890110), wk = 0.0024631 k( 275) = ( 0.4945055 0.4945055 0.4945055), wk = 0.0024631 k( 276) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 k( 277) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 k( 278) = ( 0.4933333 0.5000000 0.4933333), wk = 0.0024631 k( 279) = ( 0.4866667 0.5000000 0.4866667), wk = 0.0024631 k( 280) = ( 0.4800000 0.5000000 0.4800000), wk = 0.0024631 k( 281) = ( 0.4733333 0.5000000 0.4733333), wk = 0.0024631 k( 282) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0024631 k( 283) = ( 0.4600000 0.5000000 0.4600000), wk = 0.0024631 k( 284) = ( 0.4533333 0.5000000 0.4533333), wk = 0.0024631 k( 285) = ( 0.4466667 0.5000000 0.4466667), wk = 0.0024631 k( 286) = ( 0.4400000 0.5000000 0.4400000), wk = 0.0024631 k( 287) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0024631 k( 288) = ( 0.4266667 0.5000000 0.4266667), wk = 0.0024631 k( 289) = ( 0.4200000 0.5000000 0.4200000), wk = 0.0024631 k( 290) = ( 0.4133333 0.5000000 0.4133333), wk = 0.0024631 k( 291) = ( 0.4066667 0.5000000 0.4066667), wk = 0.0024631 k( 292) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0024631 k( 293) = ( 0.3933333 0.5000000 0.3933333), wk = 0.0024631 k( 294) = ( 0.3866667 0.5000000 0.3866667), wk = 0.0024631 k( 295) = ( 0.3800000 0.5000000 0.3800000), wk = 0.0024631 k( 296) = ( 0.3733333 0.5000000 0.3733333), wk = 0.0024631 k( 297) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0024631 k( 298) = ( 0.3600000 0.5000000 0.3600000), wk = 0.0024631 k( 299) = ( 0.3533333 0.5000000 0.3533333), wk = 0.0024631 k( 300) = ( 0.3466667 0.5000000 0.3466667), wk = 0.0024631 k( 301) = ( 0.3400000 0.5000000 0.3400000), wk = 0.0024631 k( 302) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0024631 k( 303) = ( 0.3266667 0.5000000 0.3266667), wk = 0.0024631 k( 304) = ( 0.3200000 0.5000000 0.3200000), wk = 0.0024631 k( 305) = ( 0.3133333 0.5000000 0.3133333), wk = 0.0024631 k( 306) = ( 0.3066667 0.5000000 0.3066667), wk = 0.0024631 k( 307) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0024631 k( 308) = ( 0.2933333 0.5000000 0.2933333), wk = 0.0024631 k( 309) = ( 0.2866667 0.5000000 0.2866667), wk = 0.0024631 k( 310) = ( 0.2800000 0.5000000 0.2800000), wk = 0.0024631 k( 311) = ( 0.2733333 0.5000000 0.2733333), wk = 0.0024631 k( 312) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0024631 k( 313) = ( 0.2600000 0.5000000 0.2600000), wk = 0.0024631 k( 314) = ( 0.2533333 0.5000000 0.2533333), wk = 0.0024631 k( 315) = ( 0.2466667 0.5000000 0.2466667), wk = 0.0024631 k( 316) = ( 0.2400000 0.5000000 0.2400000), wk = 0.0024631 k( 317) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0024631 k( 318) = ( 0.2266667 0.5000000 0.2266667), wk = 0.0024631 k( 319) = ( 0.2200000 0.5000000 0.2200000), wk = 0.0024631 k( 320) = ( 0.2133333 0.5000000 0.2133333), wk = 0.0024631 k( 321) = ( 0.2066667 0.5000000 0.2066667), wk = 0.0024631 k( 322) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0024631 k( 323) = ( 0.1933333 0.5000000 0.1933333), wk = 0.0024631 k( 324) = ( 0.1866667 0.5000000 0.1866667), wk = 0.0024631 k( 325) = ( 0.1800000 0.5000000 0.1800000), wk = 0.0024631 k( 326) = ( 0.1733333 0.5000000 0.1733333), wk = 0.0024631 k( 327) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0024631 k( 328) = ( 0.1600000 0.5000000 0.1600000), wk = 0.0024631 k( 329) = ( 0.1533333 0.5000000 0.1533333), wk = 0.0024631 k( 330) = ( 0.1466667 0.5000000 0.1466667), wk = 0.0024631 k( 331) = ( 0.1400000 0.5000000 0.1400000), wk = 0.0024631 k( 332) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0024631 k( 333) = ( 0.1266667 0.5000000 0.1266667), wk = 0.0024631 k( 334) = ( 0.1200000 0.5000000 0.1200000), wk = 0.0024631 k( 335) = ( 0.1133333 0.5000000 0.1133333), wk = 0.0024631 k( 336) = ( 0.1066667 0.5000000 0.1066667), wk = 0.0024631 k( 337) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0024631 k( 338) = ( 0.0933333 0.5000000 0.0933333), wk = 0.0024631 k( 339) = ( 0.0866667 0.5000000 0.0866667), wk = 0.0024631 k( 340) = ( 0.0800000 0.5000000 0.0800000), wk = 0.0024631 k( 341) = ( 0.0733333 0.5000000 0.0733333), wk = 0.0024631 k( 342) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0024631 k( 343) = ( 0.0600000 0.5000000 0.0600000), wk = 0.0024631 k( 344) = ( 0.0533333 0.5000000 0.0533333), wk = 0.0024631 k( 345) = ( 0.0466667 0.5000000 0.0466667), wk = 0.0024631 k( 346) = ( 0.0400000 0.5000000 0.0400000), wk = 0.0024631 k( 347) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0024631 k( 348) = ( 0.0266667 0.5000000 0.0266667), wk = 0.0024631 k( 349) = ( 0.0200000 0.5000000 0.0200000), wk = 0.0024631 k( 350) = ( 0.0133333 0.5000000 0.0133333), wk = 0.0024631 k( 351) = ( 0.0066667 0.5000000 0.0066667), wk = 0.0024631 k( 352) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0024631 k( 353) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0024631 k( 354) = ( 0.5000000 0.5000000 0.0094340), wk = 0.0024631 k( 355) = ( 0.5000000 0.5000000 0.0188679), wk = 0.0024631 k( 356) = ( 0.5000000 0.5000000 0.0283019), wk = 0.0024631 k( 357) = ( 0.5000000 0.5000000 0.0377359), wk = 0.0024631 k( 358) = ( 0.5000000 0.5000000 0.0471698), wk = 0.0024631 k( 359) = ( 0.5000000 0.5000000 0.0566038), wk = 0.0024631 k( 360) = ( 0.5000000 0.5000000 0.0660377), wk = 0.0024631 k( 361) = ( 0.5000000 0.5000000 0.0754717), wk = 0.0024631 k( 362) = ( 0.5000000 0.5000000 0.0849057), wk = 0.0024631 k( 363) = ( 0.5000000 0.5000000 0.0943396), wk = 0.0024631 k( 364) = ( 0.5000000 0.5000000 0.1037736), wk = 0.0024631 k( 365) = ( 0.5000000 0.5000000 0.1132076), wk = 0.0024631 k( 366) = ( 0.5000000 0.5000000 0.1226415), wk = 0.0024631 k( 367) = ( 0.5000000 0.5000000 0.1320755), wk = 0.0024631 k( 368) = ( 0.5000000 0.5000000 0.1415094), wk = 0.0024631 k( 369) = ( 0.5000000 0.5000000 0.1509434), wk = 0.0024631 k( 370) = ( 0.5000000 0.5000000 0.1603774), wk = 0.0024631 k( 371) = ( 0.5000000 0.5000000 0.1698113), wk = 0.0024631 k( 372) = ( 0.5000000 0.5000000 0.1792453), wk = 0.0024631 k( 373) = ( 0.5000000 0.5000000 0.1886792), wk = 0.0024631 k( 374) = ( 0.5000000 0.5000000 0.1981132), wk = 0.0024631 k( 375) = ( 0.5000000 0.5000000 0.2075472), wk = 0.0024631 k( 376) = ( 0.5000000 0.5000000 0.2169811), wk = 0.0024631 k( 377) = ( 0.5000000 0.5000000 0.2264151), wk = 0.0024631 k( 378) = ( 0.5000000 0.5000000 0.2358491), wk = 0.0024631 k( 379) = ( 0.5000000 0.5000000 0.2452830), wk = 0.0024631 k( 380) = ( 0.5000000 0.5000000 0.2547170), wk = 0.0024631 k( 381) = ( 0.5000000 0.5000000 0.2641509), wk = 0.0024631 k( 382) = ( 0.5000000 0.5000000 0.2735849), wk = 0.0024631 k( 383) = ( 0.5000000 0.5000000 0.2830189), wk = 0.0024631 k( 384) = ( 0.5000000 0.5000000 0.2924528), wk = 0.0024631 k( 385) = ( 0.5000000 0.5000000 0.3018868), wk = 0.0024631 k( 386) = ( 0.5000000 0.5000000 0.3113207), wk = 0.0024631 k( 387) = ( 0.5000000 0.5000000 0.3207547), wk = 0.0024631 k( 388) = ( 0.5000000 0.5000000 0.3301887), wk = 0.0024631 k( 389) = ( 0.5000000 0.5000000 0.3396226), wk = 0.0024631 k( 390) = ( 0.5000000 0.5000000 0.3490566), wk = 0.0024631 k( 391) = ( 0.5000000 0.5000000 0.3584906), wk = 0.0024631 k( 392) = ( 0.5000000 0.5000000 0.3679245), wk = 0.0024631 k( 393) = ( 0.5000000 0.5000000 0.3773585), wk = 0.0024631 k( 394) = ( 0.5000000 0.5000000 0.3867925), wk = 0.0024631 k( 395) = ( 0.5000000 0.5000000 0.3962264), wk = 0.0024631 k( 396) = ( 0.5000000 0.5000000 0.4056604), wk = 0.0024631 k( 397) = ( 0.5000000 0.5000000 0.4150943), wk = 0.0024631 k( 398) = ( 0.5000000 0.5000000 0.4245283), wk = 0.0024631 k( 399) = ( 0.5000000 0.5000000 0.4339623), wk = 0.0024631 k( 400) = ( 0.5000000 0.5000000 0.4433962), wk = 0.0024631 k( 401) = ( 0.5000000 0.5000000 0.4528302), wk = 0.0024631 k( 402) = ( 0.5000000 0.5000000 0.4622641), wk = 0.0024631 k( 403) = ( 0.5000000 0.5000000 0.4716981), wk = 0.0024631 k( 404) = ( 0.5000000 0.5000000 0.4811321), wk = 0.0024631 k( 405) = ( 0.5000000 0.5000000 0.4905660), wk = 0.0024631 k( 406) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0024631 Dense grid: 14243 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 8709 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 64, 24) NL pseudopotentials 0.02 Mb ( 32, 48) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 395) G-vector shells 0.00 Mb ( 129) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.09 Mb ( 64, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KBr.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.6 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.0 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.5 secs Computing kpt #: 11 total cpu time spent up to now is 3.6 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 3.9 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.1 secs Computing kpt #: 17 total cpu time spent up to now is 4.2 secs Computing kpt #: 18 total cpu time spent up to now is 4.3 secs Computing kpt #: 19 total cpu time spent up to now is 4.3 secs Computing kpt #: 20 total cpu time spent up to now is 4.4 secs Computing kpt #: 21 total cpu time spent up to now is 4.5 secs Computing kpt #: 22 total cpu time spent up to now is 4.6 secs Computing kpt #: 23 total cpu time spent up to now is 4.8 secs Computing kpt #: 24 total cpu time spent up to now is 4.9 secs Computing kpt #: 25 total cpu time spent up to now is 5.0 secs Computing kpt #: 26 total cpu time spent up to now is 5.1 secs Computing kpt #: 27 total cpu time spent up to now is 5.2 secs Computing kpt #: 28 total cpu time spent up to now is 5.3 secs Computing kpt #: 29 total cpu time spent up to now is 5.4 secs Computing kpt #: 30 total cpu time spent up to now is 5.5 secs Computing kpt #: 31 total cpu time spent up to now is 5.6 secs Computing kpt #: 32 total cpu time spent up to now is 5.8 secs Computing kpt #: 33 total cpu time spent up to now is 5.9 secs Computing kpt #: 34 total cpu time spent up to now is 6.0 secs Computing kpt #: 35 total cpu time spent up to now is 6.1 secs Computing kpt #: 36 total cpu time spent up to now is 6.2 secs Computing kpt #: 37 total cpu time spent up to now is 6.4 secs Computing kpt #: 38 total cpu time spent up to now is 6.5 secs Computing kpt #: 39 total cpu time spent up to now is 6.6 secs Computing kpt #: 40 total cpu time spent up to now is 6.7 secs Computing kpt #: 41 total cpu time spent up to now is 6.9 secs Computing kpt #: 42 total cpu time spent up to now is 7.0 secs Computing kpt #: 43 total cpu time spent up to now is 7.1 secs Computing kpt #: 44 total cpu time spent up to now is 7.2 secs Computing kpt #: 45 total cpu time spent up to now is 7.3 secs Computing kpt #: 46 total cpu time spent up to now is 7.4 secs Computing kpt #: 47 total cpu time spent up to now is 7.6 secs Computing kpt #: 48 total cpu time spent up to now is 7.7 secs Computing kpt #: 49 total cpu time spent up to now is 7.8 secs Computing kpt #: 50 total cpu time spent up to now is 7.9 secs Computing kpt #: 51 total cpu time spent up to now is 8.0 secs Computing kpt #: 52 total cpu time spent up to now is 8.2 secs Computing kpt #: 53 total cpu time spent up to now is 8.3 secs Computing kpt #: 54 total cpu time spent up to now is 8.4 secs Computing kpt #: 55 total cpu time spent up to now is 8.5 secs Computing kpt #: 56 total cpu time spent up to now is 8.7 secs Computing kpt #: 57 total cpu time spent up to now is 8.8 secs Computing kpt #: 58 total cpu time spent up to now is 8.9 secs Computing kpt #: 59 total cpu time spent up to now is 9.0 secs Computing kpt #: 60 total cpu time spent up to now is 9.1 secs Computing kpt #: 61 total cpu time spent up to now is 9.3 secs Computing kpt #: 62 total cpu time spent up to now is 9.4 secs Computing kpt #: 63 total cpu time spent up to now is 9.5 secs Computing kpt #: 64 total cpu time spent up to now is 9.6 secs Computing kpt #: 65 total cpu time spent up to now is 9.7 secs Computing kpt #: 66 total cpu time spent up to now is 9.8 secs Computing kpt #: 67 total cpu time spent up to now is 9.9 secs Computing kpt #: 68 total cpu time spent up to now is 10.0 secs Computing kpt #: 69 total cpu time spent up to now is 10.2 secs Computing kpt #: 70 total cpu time spent up to now is 10.3 secs Computing kpt #: 71 total cpu time spent up to now is 10.4 secs Computing kpt #: 72 total cpu time spent up to now is 10.5 secs Computing kpt #: 73 total cpu time spent up to now is 10.6 secs Computing kpt #: 74 total cpu time spent up to now is 10.7 secs Computing kpt #: 75 total cpu time spent up to now is 10.8 secs Computing kpt #: 76 total cpu time spent up to now is 10.9 secs Computing kpt #: 77 total cpu time spent up to now is 11.0 secs Computing kpt #: 78 total cpu time spent up to now is 11.1 secs Computing kpt #: 79 total cpu time spent up to now is 11.2 secs Computing kpt #: 80 total cpu time spent up to now is 11.3 secs Computing kpt #: 81 total cpu time spent up to now is 11.3 secs Computing kpt #: 82 total cpu time spent up to now is 11.4 secs Computing kpt #: 83 total cpu time spent up to now is 11.5 secs Computing kpt #: 84 total cpu time spent up to now is 11.6 secs Computing kpt #: 85 total cpu time spent up to now is 11.7 secs Computing kpt #: 86 total cpu time spent up to now is 11.8 secs Computing kpt #: 87 total cpu time spent up to now is 11.9 secs Computing kpt #: 88 total cpu time spent up to now is 12.0 secs Computing kpt #: 89 total cpu time spent up to now is 12.1 secs Computing kpt #: 90 total cpu time spent up to now is 12.2 secs Computing kpt #: 91 total cpu time spent up to now is 12.3 secs Computing kpt #: 92 total cpu time spent up to now is 12.3 secs Computing kpt #: 93 total cpu time spent up to now is 12.4 secs Computing kpt #: 94 total cpu time spent up to now is 12.5 secs Computing kpt #: 95 total cpu time spent up to now is 12.6 secs Computing kpt #: 96 total cpu time spent up to now is 12.7 secs Computing kpt #: 97 total cpu time spent up to now is 12.8 secs Computing kpt #: 98 total cpu time spent up to now is 12.9 secs Computing kpt #: 99 total cpu time spent up to now is 12.9 secs Computing kpt #: 100 total cpu time spent up to now is 13.0 secs Computing kpt #: 101 total cpu time spent up to now is 13.1 secs Computing kpt #: 102 total cpu time spent up to now is 13.2 secs Computing kpt #: 103 total cpu time spent up to now is 13.3 secs Computing kpt #: 104 total cpu time spent up to now is 13.3 secs Computing kpt #: 105 total cpu time spent up to now is 13.4 secs Computing kpt #: 106 total cpu time spent up to now is 13.5 secs Computing kpt #: 107 total cpu time spent up to now is 13.6 secs Computing kpt #: 108 total cpu time spent up to now is 13.7 secs Computing kpt #: 109 total cpu time spent up to now is 13.7 secs Computing kpt #: 110 total cpu time spent up to now is 13.8 secs Computing kpt #: 111 total cpu time spent up to now is 13.9 secs Computing kpt #: 112 total cpu time spent up to now is 14.0 secs Computing kpt #: 113 total cpu time spent up to now is 14.1 secs Computing kpt #: 114 total cpu time spent up to now is 14.1 secs Computing kpt #: 115 total cpu time spent up to now is 14.2 secs Computing kpt #: 116 total cpu time spent up to now is 14.3 secs Computing kpt #: 117 total cpu time spent up to now is 14.4 secs Computing kpt #: 118 total cpu time spent up to now is 14.5 secs Computing kpt #: 119 total cpu time spent up to now is 14.5 secs Computing kpt #: 120 total cpu time spent up to now is 14.6 secs Computing kpt #: 121 total cpu time spent up to now is 14.7 secs Computing kpt #: 122 total cpu time spent up to now is 14.8 secs Computing kpt #: 123 total cpu time spent up to now is 14.9 secs Computing kpt #: 124 total cpu time spent up to now is 15.0 secs Computing kpt #: 125 total cpu time spent up to now is 15.1 secs Computing kpt #: 126 total cpu time spent up to now is 15.2 secs Computing kpt #: 127 total cpu time spent up to now is 15.3 secs Computing kpt #: 128 total cpu time spent up to now is 15.4 secs Computing kpt #: 129 total cpu time spent up to now is 15.4 secs Computing kpt #: 130 total cpu time spent up to now is 15.5 secs Computing kpt #: 131 total cpu time spent up to now is 15.6 secs Computing kpt #: 132 total cpu time spent up to now is 15.7 secs Computing kpt #: 133 total cpu time spent up to now is 15.8 secs Computing kpt #: 134 total cpu time spent up to now is 15.9 secs Computing kpt #: 135 total cpu time spent up to now is 16.0 secs Computing kpt #: 136 total cpu time spent up to now is 16.1 secs Computing kpt #: 137 total cpu time spent up to now is 16.2 secs Computing kpt #: 138 total cpu time spent up to now is 16.3 secs Computing kpt #: 139 total cpu time spent up 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total cpu time spent up to now is 19.3 secs Computing kpt #: 171 total cpu time spent up to now is 19.4 secs Computing kpt #: 172 total cpu time spent up to now is 19.5 secs Computing kpt #: 173 total cpu time spent up to now is 19.6 secs Computing kpt #: 174 total cpu time spent up to now is 19.7 secs Computing kpt #: 175 total cpu time spent up to now is 19.8 secs Computing kpt #: 176 total cpu time spent up to now is 19.9 secs Computing kpt #: 177 total cpu time spent up to now is 20.1 secs Computing kpt #: 178 total cpu time spent up to now is 20.2 secs Computing kpt #: 179 total cpu time spent up to now is 20.3 secs Computing kpt #: 180 total cpu time spent up to now is 20.4 secs Computing kpt #: 181 total cpu time spent up to now is 20.5 secs Computing kpt #: 182 total cpu time spent up to now is 20.6 secs Computing kpt #: 183 total cpu time spent up to now is 20.7 secs Computing kpt #: 184 total cpu time spent up to now is 20.8 secs Computing kpt #: 185 total cpu time spent up 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total cpu time spent up to now is 28.9 secs Computing kpt #: 263 total cpu time spent up to now is 29.1 secs Computing kpt #: 264 total cpu time spent up to now is 29.2 secs Computing kpt #: 265 total cpu time spent up to now is 29.3 secs Computing kpt #: 266 total cpu time spent up to now is 29.4 secs Computing kpt #: 267 total cpu time spent up to now is 29.5 secs Computing kpt #: 268 total cpu time spent up to now is 29.7 secs Computing kpt #: 269 total cpu time spent up to now is 29.8 secs Computing kpt #: 270 total cpu time spent up to now is 29.9 secs Computing kpt #: 271 total cpu time spent up to now is 30.0 secs Computing kpt #: 272 total cpu time spent up to now is 30.1 secs Computing kpt #: 273 total cpu time spent up to now is 30.2 secs Computing kpt #: 274 total cpu time spent up to now is 30.3 secs Computing kpt #: 275 total cpu time spent up to now is 30.4 secs Computing kpt #: 276 total cpu time spent up to now is 30.5 secs Computing kpt #: 277 total cpu time spent up 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Computing kpt #: 293 total cpu time spent up to now is 32.4 secs Computing kpt #: 294 total cpu time spent up to now is 32.6 secs Computing kpt #: 295 total cpu time spent up to now is 32.7 secs Computing kpt #: 296 total cpu time spent up to now is 32.8 secs Computing kpt #: 297 total cpu time spent up to now is 32.9 secs Computing kpt #: 298 total cpu time spent up to now is 33.1 secs Computing kpt #: 299 total cpu time spent up to now is 33.2 secs Computing kpt #: 300 total cpu time spent up to now is 33.3 secs Computing kpt #: 301 total cpu time spent up to now is 33.4 secs Computing kpt #: 302 total cpu time spent up to now is 33.6 secs Computing kpt #: 303 total cpu time spent up to now is 33.7 secs Computing kpt #: 304 total cpu time spent up to now is 33.8 secs Computing kpt #: 305 total cpu time spent up to now is 33.9 secs Computing kpt #: 306 total cpu time spent up to now is 34.0 secs Computing kpt #: 307 total cpu time spent up to now is 34.2 secs Computing kpt #: 308 total cpu time spent up to now is 34.3 secs Computing kpt #: 309 total cpu time spent up to now is 34.4 secs Computing kpt #: 310 total cpu time spent up to now is 34.5 secs Computing kpt #: 311 total cpu time spent up to now is 34.6 secs Computing kpt #: 312 total cpu time spent up to now is 34.7 secs Computing kpt #: 313 total cpu time spent up to now is 34.9 secs Computing kpt #: 314 total cpu time spent up to now is 35.0 secs Computing kpt #: 315 total cpu time spent up to now is 35.1 secs Computing kpt #: 316 total cpu time spent up to now is 35.2 secs Computing kpt #: 317 total cpu time spent up to now is 35.3 secs Computing kpt #: 318 total cpu time spent up to now is 35.4 secs Computing kpt #: 319 total cpu time spent up to now is 35.5 secs Computing kpt #: 320 total cpu time spent up to now is 35.6 secs Computing kpt #: 321 total cpu time spent up to now is 35.7 secs Computing kpt #: 322 total cpu time spent up to now is 35.8 secs Computing kpt #: 323 total cpu time spent up 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Computing kpt #: 339 total cpu time spent up to now is 37.3 secs Computing kpt #: 340 total cpu time spent up to now is 37.4 secs Computing kpt #: 341 total cpu time spent up to now is 37.5 secs Computing kpt #: 342 total cpu time spent up to now is 37.6 secs Computing kpt #: 343 total cpu time spent up to now is 37.7 secs Computing kpt #: 344 total cpu time spent up to now is 37.8 secs Computing kpt #: 345 total cpu time spent up to now is 37.9 secs Computing kpt #: 346 total cpu time spent up to now is 38.0 secs Computing kpt #: 347 total cpu time spent up to now is 38.1 secs Computing kpt #: 348 total cpu time spent up to now is 38.2 secs Computing kpt #: 349 total cpu time spent up to now is 38.3 secs Computing kpt #: 350 total cpu time spent up to now is 38.4 secs Computing kpt #: 351 total cpu time spent up to now is 38.5 secs Computing kpt #: 352 total cpu time spent up to now is 38.7 secs Computing kpt #: 353 total cpu time spent up to now is 38.7 secs Computing kpt #: 354 total cpu time spent up to now is 38.8 secs Computing kpt #: 355 total cpu time spent up to now is 38.9 secs Computing kpt #: 356 total cpu time spent up to now is 39.0 secs Computing kpt #: 357 total cpu time spent up to now is 39.0 secs Computing kpt #: 358 total cpu time spent up to now is 39.1 secs Computing kpt #: 359 total cpu time spent up to now is 39.2 secs Computing kpt #: 360 total cpu time spent up to now is 39.2 secs Computing kpt #: 361 total cpu time spent up to now is 39.3 secs Computing kpt #: 362 total cpu time spent up to now is 39.4 secs Computing kpt #: 363 total cpu time spent up to now is 39.4 secs Computing kpt #: 364 total cpu time spent up to now is 39.5 secs Computing kpt #: 365 total cpu time spent up to now is 39.6 secs Computing kpt #: 366 total cpu time spent up to now is 39.7 secs Computing kpt #: 367 total cpu time spent up to now is 39.7 secs Computing kpt #: 368 total cpu time spent up to now is 39.8 secs Computing kpt #: 369 total cpu time spent up 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Computing kpt #: 385 total cpu time spent up to now is 41.0 secs Computing kpt #: 386 total cpu time spent up to now is 41.1 secs Computing kpt #: 387 total cpu time spent up to now is 41.2 secs Computing kpt #: 388 total cpu time spent up to now is 41.2 secs Computing kpt #: 389 total cpu time spent up to now is 41.3 secs Computing kpt #: 390 total cpu time spent up to now is 41.4 secs Computing kpt #: 391 total cpu time spent up to now is 41.5 secs Computing kpt #: 392 total cpu time spent up to now is 41.6 secs Computing kpt #: 393 total cpu time spent up to now is 41.6 secs Computing kpt #: 394 total cpu time spent up to now is 41.7 secs Computing kpt #: 395 total cpu time spent up to now is 41.8 secs Computing kpt #: 396 total cpu time spent up to now is 41.9 secs Computing kpt #: 397 total cpu time spent up to now is 42.0 secs Computing kpt #: 398 total cpu time spent up to now is 42.1 secs Computing kpt #: 399 total cpu time spent up to now is 42.2 secs Computing kpt #: 400 total cpu time spent up to now is 42.3 secs Computing kpt #: 401 total cpu time spent up to now is 42.4 secs Computing kpt #: 402 total cpu time spent up to now is 42.5 secs Computing kpt #: 403 total cpu time spent up to now is 42.6 secs Computing kpt #: 404 total cpu time spent up to now is 42.6 secs Computing kpt #: 405 total cpu time spent up to now is 42.7 secs Computing kpt #: 406 total cpu time spent up to now is 42.8 secs ethr = 6.25E-08, avg # of iterations = 17.2 total cpu time spent up to now is 42.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1045 PWs) bands (ev): -15.1139 -15.1139 -1.3970 -1.3970 1.8926 1.8926 2.1616 2.1616 2.1616 2.1616 14.1864 14.1864 14.8341 14.8341 14.8341 14.8341 16.9469 16.9469 16.9469 16.9469 25.0140 25.0140 25.0140 25.0140 k = 0.0000 0.0094-0.0000 ( 1045 PWs) bands (ev): -15.1135 -15.1135 -1.3990 -1.3990 1.8934 1.8934 2.1619 2.1619 2.1625 2.1625 14.1822 14.1822 14.8254 14.8254 14.8329 14.8329 16.9483 16.9483 16.9586 16.9586 25.0142 25.0142 25.0147 25.0147 k = 0.0000 0.0189-0.0000 ( 1045 PWs) bands (ev): -15.1124 -15.1124 -1.4048 -1.4048 1.8955 1.8955 2.1630 2.1630 2.1655 2.1655 14.1696 14.1696 14.8000 14.8000 14.8294 14.8294 16.9523 16.9523 16.9929 16.9929 25.0150 25.0150 25.0166 25.0166 k = 0.0000 0.0283-0.0000 ( 1053 PWs) bands (ev): -15.1106 -15.1106 -1.4146 -1.4146 1.8991 1.8991 2.1648 2.1648 2.1703 2.1703 14.1475 14.1475 14.7607 14.7607 14.8235 14.8235 16.9590 16.9590 17.0481 17.0481 25.0160 25.0160 25.0193 25.0193 k = 0.0000 0.0377-0.0000 ( 1069 PWs) bands (ev): -15.1080 -15.1080 -1.4281 -1.4281 1.9039 1.9039 2.1672 2.1672 2.1772 2.1772 14.1149 14.1149 14.7114 14.7114 14.8152 14.8152 16.9684 16.9684 17.1218 17.1218 25.0169 25.0169 25.0218 25.0218 k = 0.0000 0.0472-0.0000 ( 1069 PWs) bands (ev): -15.1047 -15.1047 -1.4454 -1.4454 1.9100 1.9100 2.1705 2.1705 2.1862 2.1862 14.0700 14.0700 14.6563 14.6563 14.8046 14.8046 16.9804 16.9804 17.2114 17.2114 25.0192 25.0192 25.0255 25.0255 k = 0.0000 0.0566-0.0000 ( 1073 PWs) bands (ev): -15.1006 -15.1006 -1.4663 -1.4663 1.9173 1.9173 2.1744 2.1744 2.1973 2.1973 14.0113 14.0113 14.5998 14.5998 14.7918 14.7918 16.9952 16.9952 17.3143 17.3143 25.0222 25.0222 25.0297 25.0297 k = 0.0000 0.0660-0.0000 ( 1069 PWs) bands (ev): -15.0958 -15.0958 -1.4907 -1.4907 1.9257 1.9257 2.1790 2.1790 2.2106 2.2106 13.9378 13.9378 14.5453 14.5453 14.7768 14.7768 17.0126 17.0126 17.4288 17.4288 25.0259 25.0259 25.0348 25.0348 k = 0.0000 0.0755-0.0000 ( 1077 PWs) bands (ev): -15.0904 -15.0904 -1.5185 -1.5185 1.9350 1.9350 2.1843 2.1843 2.2261 2.2261 13.8495 13.8495 14.4946 14.4946 14.7595 14.7595 17.0326 17.0326 17.5525 17.5525 25.0304 25.0304 25.0407 25.0407 k = 0.0000 0.0849-0.0000 ( 1077 PWs) bands (ev): -15.0843 -15.0843 -1.5496 -1.5496 1.9451 1.9451 2.1903 2.1903 2.2439 2.2439 13.7477 13.7477 14.4481 14.4481 14.7402 14.7402 17.0554 17.0554 17.6844 17.6844 25.0360 25.0360 25.0478 25.0478 k = 0.0000 0.0943-0.0000 ( 1077 PWs) bands (ev): -15.0774 -15.0774 -1.5837 -1.5837 1.9559 1.9559 2.1969 2.1969 2.2641 2.2641 13.6342 13.6342 14.4055 14.4055 14.7187 14.7187 17.0808 17.0808 17.8235 17.8235 25.0426 25.0426 25.0561 25.0561 k = 0.0000 0.1038-0.0000 ( 1077 PWs) bands (ev): -15.0700 -15.0700 -1.6208 -1.6208 1.9673 1.9673 2.2042 2.2042 2.2865 2.2865 13.5111 13.5111 14.3658 14.3658 14.6953 14.6953 17.1088 17.1088 17.9689 17.9689 25.0503 25.0503 25.0656 25.0656 k = 0.0000 0.1132-0.0000 ( 1077 PWs) bands (ev): -15.0619 -15.0619 -1.6605 -1.6605 1.9793 1.9793 2.2120 2.2120 2.3113 2.3113 13.3803 13.3803 14.3280 14.3280 14.6700 14.6700 17.1395 17.1395 18.1201 18.1201 25.0594 25.0594 25.0766 25.0766 k = 0.0000 0.1226-0.0000 ( 1077 PWs) bands (ev): -15.0532 -15.0532 -1.7028 -1.7028 1.9916 1.9916 2.2205 2.2205 2.3385 2.3385 13.2433 13.2433 14.2913 14.2913 14.6429 14.6429 17.1728 17.1728 18.2765 18.2765 25.0699 25.0699 25.0891 25.0891 k = 0.0000 0.1321-0.0000 ( 1085 PWs) bands (ev): -15.0440 -15.0440 -1.7475 -1.7475 2.0043 2.0043 2.2295 2.2295 2.3679 2.3679 13.1016 13.1016 14.2551 14.2551 14.6141 14.6141 17.2087 17.2087 18.4378 18.4378 25.0818 25.0818 25.1032 25.1032 k = 0.0000 0.1415-0.0000 ( 1085 PWs) bands (ev): -15.0341 -15.0341 -1.7942 -1.7942 2.0174 2.0174 2.2390 2.2390 2.3996 2.3996 12.9560 12.9560 14.2192 14.2192 14.5836 14.5836 17.2472 17.2472 18.6039 18.6039 25.0954 25.0954 25.1191 25.1191 k = 0.0000 0.1509-0.0000 ( 1085 PWs) bands (ev): -15.0238 -15.0238 -1.8429 -1.8429 2.0306 2.0306 2.2490 2.2490 2.4336 2.4336 12.8074 12.8074 14.1830 14.1830 14.5516 14.5516 17.2883 17.2883 18.7744 18.7744 25.1108 25.1108 25.1368 25.1368 k = 0.0000 0.1604-0.0000 ( 1093 PWs) bands (ev): -15.0130 -15.0130 -1.8934 -1.8934 2.0441 2.0441 2.2595 2.2595 2.4698 2.4698 12.6566 12.6566 14.1465 14.1465 14.5182 14.5182 17.3321 17.3321 18.9493 18.9493 25.1281 25.1281 25.1566 25.1566 k = 0.0000 0.1698-0.0000 ( 1097 PWs) bands (ev): -15.0017 -15.0017 -1.9453 -1.9453 2.0578 2.0578 2.2705 2.2705 2.5080 2.5080 12.5041 12.5041 14.1096 14.1096 14.4835 14.4835 17.3785 17.3785 19.1283 19.1283 25.1473 25.1473 25.1783 25.1783 k = 0.0000 0.1792-0.0000 ( 1097 PWs) bands (ev): -14.9900 -14.9900 -1.9986 -1.9986 2.0717 2.0717 2.2818 2.2818 2.5483 2.5483 12.3505 12.3505 14.0722 14.0722 14.4477 14.4477 17.4273 17.4273 19.3113 19.3113 25.1687 25.1687 25.2024 25.2024 k = 0.0000 0.1887-0.0000 ( 1097 PWs) bands (ev): -14.9779 -14.9779 -2.0529 -2.0529 2.0857 2.0857 2.2936 2.2936 2.5906 2.5906 12.1960 12.1960 14.0343 14.0343 14.4108 14.4108 17.4787 17.4787 19.4981 19.4981 25.1923 25.1923 25.2287 25.2287 k = 0.0000 0.1981-0.0000 ( 1097 PWs) bands (ev): -14.9655 -14.9655 -2.1082 -2.1082 2.0999 2.0999 2.3057 2.3057 2.6347 2.6347 12.0412 12.0412 13.9959 13.9959 14.3730 14.3730 17.5326 17.5326 19.6888 19.6888 25.2182 25.2182 25.2573 25.2573 k = 0.0000 0.2075-0.0000 ( 1097 PWs) bands (ev): -14.9528 -14.9528 -2.1641 -2.1641 2.1141 2.1141 2.3181 2.3181 2.6806 2.6806 11.8863 11.8863 13.9571 13.9571 14.3344 14.3344 17.5890 17.5890 19.8830 19.8830 25.2465 25.2465 25.2885 25.2885 k = 0.0000 0.2170-0.0000 ( 1097 PWs) bands (ev): -14.9397 -14.9397 -2.2206 -2.2206 2.1285 2.1285 2.3307 2.3307 2.7282 2.7282 11.7317 11.7317 13.9180 13.9180 14.2952 14.2952 17.6478 17.6478 20.0808 20.0808 25.2773 25.2773 25.3221 25.3221 k = 0.0000 0.2264-0.0000 ( 1093 PWs) bands (ev): -14.9265 -14.9265 -2.2773 -2.2773 2.1429 2.1429 2.3435 2.3435 2.7773 2.7773 11.5778 11.5778 13.8786 13.8786 14.2554 14.2554 17.7091 17.7091 20.2823 20.2823 25.3106 25.3106 25.3583 25.3583 k = 0.0000 0.2358-0.0000 ( 1097 PWs) bands (ev): -14.9131 -14.9131 -2.3341 -2.3341 2.1573 2.1573 2.3566 2.3566 2.8279 2.8279 11.4246 11.4246 13.8390 13.8390 14.2153 14.2153 17.7728 17.7728 20.4866 20.4866 25.3463 25.3463 25.3970 25.3970 k = 0.0000 0.2453-0.0000 ( 1097 PWs) bands (ev): -14.8995 -14.8995 -2.3909 -2.3909 2.1717 2.1717 2.3697 2.3697 2.8799 2.8799 11.2726 11.2726 13.7994 13.7994 14.1750 14.1750 17.8388 17.8388 20.6940 20.6940 25.3849 25.3849 25.4386 25.4386 k = 0.0000 0.2547-0.0000 ( 1097 PWs) bands (ev): -14.8859 -14.8859 -2.4474 -2.4474 2.1861 2.1861 2.3830 2.3830 2.9331 2.9331 11.1219 11.1219 13.7598 13.7598 14.1345 14.1345 17.9072 17.9072 20.9042 20.9042 25.4261 25.4261 25.4829 25.4829 k = 0.0000 0.2642-0.0000 ( 1089 PWs) bands (ev): -14.8722 -14.8722 -2.5033 -2.5033 2.2004 2.2004 2.3963 2.3963 2.9875 2.9875 10.9730 10.9730 13.7204 13.7204 14.0942 14.0942 17.9778 17.9778 21.1174 21.1174 25.4701 25.4701 25.4795 25.4795 k = 0.0000 0.2736-0.0000 ( 1089 PWs) bands (ev): -14.8585 -14.8585 -2.5587 -2.5587 2.2146 2.2146 2.4095 2.4095 3.0429 3.0429 10.8258 10.8258 13.6812 13.6812 14.0540 14.0540 18.0506 18.0506 21.3329 21.3329 25.2918 25.2918 25.5169 25.5169 k = 0.0000 0.2830-0.0000 ( 1093 PWs) bands (ev): -14.8449 -14.8449 -2.6132 -2.6132 2.2287 2.2287 2.4228 2.4228 3.0991 3.0991 10.6807 10.6807 13.6425 13.6425 14.0142 14.0142 18.1256 18.1256 21.5505 21.5505 25.1059 25.1059 25.5664 25.5664 k = 0.0000 0.2925-0.0000 ( 1093 PWs) bands (ev): -14.8313 -14.8313 -2.6668 -2.6668 2.2425 2.2425 2.4359 2.4359 3.1561 3.1561 10.5381 10.5381 13.6042 13.6042 13.9748 13.9748 18.2026 18.2026 21.7703 21.7703 24.9220 24.9220 25.6186 25.6186 k = 0.0000 0.3019-0.0000 ( 1089 PWs) bands (ev): -14.8179 -14.8179 -2.7192 -2.7192 2.2562 2.2562 2.4489 2.4489 3.2137 3.2137 10.3981 10.3981 13.5667 13.5667 13.9361 13.9361 18.2816 18.2816 21.9920 21.9920 24.7403 24.7403 25.6737 25.6737 k = 0.0000 0.3113-0.0000 ( 1089 PWs) bands (ev): -14.8048 -14.8048 -2.7703 -2.7703 2.2696 2.2696 2.4616 2.4616 3.2717 3.2717 10.2610 10.2610 13.5299 13.5299 13.8981 13.8981 18.3625 18.3625 22.2153 22.2153 24.5610 24.5610 25.7314 25.7314 k = 0.0000 0.3208-0.0000 ( 1089 PWs) bands (ev): -14.7918 -14.7918 -2.8199 -2.8199 2.2827 2.2827 2.4742 2.4742 3.3298 3.3298 10.1271 10.1271 13.4940 13.4940 13.8610 13.8610 18.4452 18.4452 22.4399 22.4399 24.3844 24.3844 25.7918 25.7918 k = 0.0000 0.3302-0.0000 ( 1089 PWs) bands (ev): -14.7792 -14.7792 -2.8679 -2.8679 2.2954 2.2954 2.4864 2.4864 3.3879 3.3879 9.9967 9.9967 13.4591 13.4591 13.8250 13.8250 18.5295 18.5295 22.6655 22.6655 24.2105 24.2105 25.8548 25.8548 k = 0.0000 0.3396-0.0000 ( 1089 PWs) bands (ev): -14.7669 -14.7669 -2.9142 -2.9142 2.3078 2.3078 2.4983 2.4983 3.4458 3.4458 9.8700 9.8700 13.4253 13.4253 13.7901 13.7901 18.6152 18.6152 22.8918 22.8918 24.0397 24.0397 25.9065 25.9065 k = 0.0000 0.3491-0.0000 ( 1089 PWs) bands (ev): -14.7550 -14.7550 -2.9586 -2.9586 2.3197 2.3197 2.5098 2.5098 3.5032 3.5032 9.7474 9.7474 13.3928 13.3928 13.7565 13.7565 18.7022 18.7022 23.1184 23.1184 23.8723 23.8723 25.9416 25.9416 k = 0.0000 0.3585-0.0000 ( 1089 PWs) bands (ev): -14.7436 -14.7436 -3.0010 -3.0010 2.3311 2.3311 2.5209 2.5209 3.5598 3.5598 9.6293 9.6293 13.3617 13.3617 13.7242 13.7242 18.7903 18.7903 23.3450 23.3450 23.7084 23.7084 25.9759 25.9759 k = 0.0000 0.3679-0.0000 ( 1089 PWs) bands (ev): -14.7327 -14.7327 -3.0412 -3.0412 2.3421 2.3421 2.5315 2.5315 3.6154 3.6154 9.5159 9.5159 13.3320 13.3320 13.6935 13.6935 18.8791 18.8791 23.5485 23.5485 23.5713 23.5713 26.0090 26.0090 k = 0.0000 0.3774-0.0000 ( 1093 PWs) bands (ev): -14.7223 -14.7223 -3.0792 -3.0792 2.3524 2.3524 2.5415 2.5415 3.6696 3.6696 9.4077 9.4077 13.3038 13.3038 13.6644 13.6644 18.9683 18.9683 23.3928 23.3928 23.7967 23.7967 26.0409 26.0409 k = 0.0000 0.3868-0.0000 ( 1092 PWs) bands (ev): -14.7124 -14.7124 -3.1148 -3.1148 2.3622 2.3622 2.5510 2.5510 3.7221 3.7221 9.3050 9.3050 13.2774 13.2774 13.6370 13.6370 19.0575 19.0575 23.2420 23.2420 24.0211 24.0211 26.0713 26.0713 k = 0.0000 0.3962-0.0000 ( 1092 PWs) bands (ev): -14.7032 -14.7032 -3.1480 -3.1480 2.3713 2.3713 2.5599 2.5599 3.7725 3.7725 9.2082 9.2082 13.2527 13.2527 13.6114 13.6114 19.1462 19.1462 23.0964 23.0964 24.2437 24.2437 26.1001 26.1001 k = 0.0000 0.4057-0.0000 ( 1092 PWs) bands (ev): -14.6947 -14.6947 -3.1786 -3.1786 2.3798 2.3798 2.5682 2.5682 3.8205 3.8205 9.1178 9.1178 13.2298 13.2298 13.5878 13.5878 19.2339 19.2339 22.9568 22.9568 24.4641 24.4641 26.1271 26.1271 k = 0.0000 0.4151-0.0000 ( 1100 PWs) bands (ev): -14.6868 -14.6868 -3.2066 -3.2066 2.3875 2.3875 2.5757 2.5757 3.8656 3.8656 9.0341 9.0341 13.2089 13.2089 13.5661 13.5661 19.3197 19.3197 22.8237 22.8237 24.6817 24.6817 26.1520 26.1520 k = 0.0000 0.4245-0.0000 ( 1092 PWs) bands (ev): -14.6797 -14.6797 -3.2318 -3.2318 2.3946 2.3946 2.5827 2.5827 3.9075 3.9075 8.9577 8.9577 13.1900 13.1900 13.5465 13.5465 19.4029 19.4029 22.6985 22.6985 24.8961 24.8961 26.1749 26.1749 k = 0.0000 0.4340-0.0000 ( 1092 PWs) bands (ev): -14.6733 -14.6733 -3.2542 -3.2542 2.4009 2.4009 2.5888 2.5888 3.9457 3.9457 8.8890 8.8890 13.1731 13.1731 13.5290 13.5290 19.4821 19.4821 22.5820 22.5820 25.1066 25.1066 26.1956 26.1956 k = 0.0000 0.4434-0.0000 ( 1092 PWs) bands (ev): -14.6678 -14.6678 -3.2738 -3.2738 2.4064 2.4064 2.5942 2.5942 3.9798 3.9798 8.8283 8.8283 13.1584 13.1584 13.5138 13.5138 19.5561 19.5561 22.4756 22.4756 25.3127 25.3127 26.2138 26.2138 k = 0.0000 0.4528-0.0000 ( 1100 PWs) bands (ev): -14.6630 -14.6630 -3.2904 -3.2904 2.4111 2.4111 2.5988 2.5988 4.0095 4.0095 8.7761 8.7761 13.1458 13.1458 13.5008 13.5008 19.6235 19.6235 22.3808 22.3808 25.5136 25.5136 26.2294 26.2294 k = 0.0000 0.4623-0.0000 ( 1108 PWs) bands (ev): -14.6591 -14.6591 -3.3041 -3.3041 2.4149 2.4149 2.6026 2.6026 4.0342 4.0342 8.7329 8.7329 13.1355 13.1355 13.4900 13.4900 19.6823 19.6823 22.2994 22.2994 25.7083 25.7083 26.2424 26.2424 k = 0.0000 0.4717-0.0000 ( 1108 PWs) bands (ev): -14.6561 -14.6561 -3.3148 -3.3148 2.4180 2.4180 2.6055 2.6055 4.0539 4.0539 8.6989 8.6989 13.1274 13.1274 13.4816 13.4816 19.7308 19.7308 22.2335 22.2335 25.8968 25.8968 26.2526 26.2526 k = 0.0000 0.4811-0.0000 ( 1108 PWs) bands (ev): -14.6539 -14.6539 -3.3225 -3.3225 2.4201 2.4201 2.6076 2.6076 4.0681 4.0681 8.6744 8.6744 13.1216 13.1216 13.4756 13.4756 19.7672 19.7672 22.1846 22.1846 26.0779 26.0779 26.2599 26.2599 k = 0.0000 0.4906-0.0000 ( 1108 PWs) bands (ev): -14.6525 -14.6525 -3.3271 -3.3271 2.4214 2.4214 2.6089 2.6089 4.0768 4.0768 8.6596 8.6596 13.1181 13.1181 13.4720 13.4720 19.7897 19.7897 22.1546 22.1546 26.2505 26.2505 26.2643 26.2643 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6521 -14.6521 -3.3286 -3.3286 2.4219 2.4219 2.6093 2.6093 4.0797 4.0797 8.6546 8.6546 13.1169 13.1169 13.4708 13.4708 19.7974 19.7974 22.1444 22.1444 26.2658 26.2658 26.3930 26.3930 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6521 -14.6521 -3.3286 -3.3286 2.4219 2.4219 2.6093 2.6093 4.0797 4.0797 8.6546 8.6546 13.1169 13.1169 13.4708 13.4708 19.7974 19.7974 22.1444 22.1444 26.2658 26.2658 26.3930 26.3930 k = 0.0094 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6518 -14.6518 -3.3274 -3.3274 2.4205 2.4205 2.6079 2.6079 4.0776 4.0776 8.6578 8.6578 13.1159 13.1159 13.4698 13.4698 19.7990 19.7990 22.1509 22.1509 26.2497 26.2497 26.3856 26.3856 k = 0.0189 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6510 -14.6510 -3.3238 -3.3238 2.4162 2.4162 2.6039 2.6039 4.0715 4.0715 8.6673 8.6673 13.1129 13.1129 13.4667 13.4667 19.8040 19.8040 22.1703 22.1703 26.2029 26.2029 26.3514 26.3514 k = 0.0283 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6496 -14.6496 -3.3178 -3.3178 2.4085 2.4085 2.5977 2.5977 4.0613 4.0613 8.6830 8.6830 13.1073 13.1073 13.4622 13.4622 19.8123 19.8123 22.2022 22.2022 26.1293 26.1293 26.2797 26.2797 k = 0.0377 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6478 -14.6478 -3.3094 -3.3094 2.3968 2.3968 2.5902 2.5902 4.0471 4.0471 8.7048 8.7048 13.0988 13.0988 13.4570 13.4570 19.8236 19.8236 22.2462 22.2462 26.0340 26.0340 26.1926 26.1926 k = 0.0472 0.5000-0.0000 ( 1100 PWs) bands (ev): -14.6453 -14.6453 -3.2986 -3.2986 2.3804 2.3804 2.5824 2.5824 4.0288 4.0288 8.7325 8.7325 13.0866 13.0866 13.4521 13.4521 19.8381 19.8381 22.3019 22.3019 25.9219 25.9219 26.0998 26.0998 k = 0.0566 0.5000-0.0000 ( 1104 PWs) bands (ev): -14.6424 -14.6424 -3.2854 -3.2854 2.3582 2.3582 2.5751 2.5751 4.0064 4.0064 8.7659 8.7659 13.0701 13.0701 13.4484 13.4484 19.8551 19.8551 22.3677 22.3677 25.7972 25.7972 26.0051 26.0051 k = 0.0660 0.5000-0.0000 ( 1104 PWs) bands (ev): -14.6389 -14.6389 -3.2698 -3.2698 2.3301 2.3301 2.5692 2.5692 3.9801 3.9801 8.8048 8.8048 13.0488 13.0488 13.4469 13.4469 19.8747 19.8747 22.4429 22.4429 25.6637 25.6637 25.9114 25.9114 k = 0.0755 0.5000-0.0000 ( 1100 PWs) bands (ev): -14.6349 -14.6349 -3.2518 -3.2518 2.2959 2.2959 2.5649 2.5649 3.9497 3.9497 8.8489 8.8489 13.0223 13.0223 13.4485 13.4485 19.8965 19.8965 22.5262 22.5262 25.5240 25.5240 25.8210 25.8210 k = 0.0849 0.5000-0.0000 ( 1100 PWs) bands (ev): -14.6305 -14.6305 -3.2314 -3.2314 2.2560 2.2560 2.5622 2.5622 3.9154 3.9154 8.8978 8.8978 12.9907 12.9907 13.4534 13.4534 19.9200 19.9200 22.6157 22.6157 25.3800 25.3800 25.7355 25.7355 k = 0.0943 0.5000-0.0000 ( 1100 PWs) bands (ev): -14.6255 -14.6255 -3.2087 -3.2087 2.2108 2.2108 2.5611 2.5611 3.8771 3.8771 8.9513 8.9513 12.9544 12.9544 13.4619 13.4619 19.9449 19.9449 22.7093 22.7093 25.2335 25.2335 25.6569 25.6569 k = 0.1038 0.5000-0.0000 ( 1100 PWs) bands (ev): -14.6201 -14.6201 -3.1836 -3.1836 2.1608 2.1608 2.5612 2.5612 3.8349 3.8349 9.0091 9.0091 12.9139 12.9139 13.4739 13.4739 19.9707 19.9707 22.8048 22.8048 25.0855 25.0855 25.5876 25.5876 k = 0.1132 0.5000-0.0000 ( 1092 PWs) bands (ev): -14.6142 -14.6142 -3.1561 -3.1561 2.1067 2.1067 2.5625 2.5625 3.7888 3.7888 9.0708 9.0708 12.8700 12.8700 13.4892 13.4892 19.9969 19.9969 22.8993 22.8993 24.9372 24.9372 25.5302 25.5302 k = 0.1226 0.5000-0.0000 ( 1088 PWs) bands (ev): -14.6079 -14.6079 -3.1262 -3.1262 2.0489 2.0489 2.5646 2.5646 3.7389 3.7389 9.1361 9.1361 12.8233 12.8233 13.5075 13.5075 20.0228 20.0228 22.9891 22.9891 24.7890 24.7890 25.4877 25.4877 k = 0.1321 0.5000-0.0000 ( 1094 PWs) bands (ev): -14.6012 -14.6012 -3.0940 -3.0940 1.9878 1.9878 2.5675 2.5675 3.6852 3.6852 9.2047 9.2047 12.7745 12.7745 13.5286 13.5286 20.0476 20.0476 23.0700 23.0700 24.6415 24.6415 25.4631 25.4631 k = 0.1415 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5942 -14.5942 -3.0595 -3.0595 1.9240 1.9240 2.5709 2.5709 3.6279 3.6279 9.2762 9.2762 12.7242 12.7242 13.5523 13.5523 20.0709 20.0709 23.1389 23.1389 24.4952 24.4952 25.4597 25.4597 k = 0.1509 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5867 -14.5867 -3.0227 -3.0227 1.8579 1.8579 2.5749 2.5749 3.5669 3.5669 9.3504 9.3504 12.6730 12.6730 13.5784 13.5784 20.0918 20.0918 23.1922 23.1922 24.3507 24.3507 25.4724 25.4724 k = 0.1604 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5789 -14.5789 -2.9835 -2.9835 1.7899 1.7899 2.5793 2.5793 3.5024 3.5024 9.4269 9.4269 12.6214 12.6214 13.6067 13.6067 20.1095 20.1095 23.2272 23.2272 24.2081 24.2081 25.3528 25.3528 k = 0.1698 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5708 -14.5708 -2.9420 -2.9420 1.7204 1.7204 2.5841 2.5841 3.4345 3.4345 9.5054 9.5054 12.5699 12.5699 13.6371 13.6371 20.1234 20.1234 23.2429 23.2429 24.0677 24.0677 25.2031 25.2031 k = 0.1792 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5624 -14.5624 -2.8982 -2.8982 1.6496 1.6496 2.5891 2.5891 3.3633 3.3633 9.5857 9.5857 12.5188 12.5188 13.6695 13.6695 20.1326 20.1326 23.2398 23.2398 23.9297 23.9297 25.0480 25.0480 k = 0.1887 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5537 -14.5537 -2.8522 -2.8522 1.5779 1.5779 2.5943 2.5943 3.2889 3.2889 9.6676 9.6676 12.4685 12.4685 13.7036 13.7036 20.1365 20.1365 23.2196 23.2196 23.7944 23.7944 24.8907 24.8907 k = 0.1981 0.5000-0.0000 ( 1098 PWs) bands (ev): -14.5448 -14.5448 -2.8038 -2.8038 1.5057 1.5057 2.5995 2.5995 3.2115 3.2115 9.7507 9.7507 12.4193 12.4193 13.7395 13.7395 20.1346 20.1346 23.1848 23.1848 23.6619 23.6619 24.7325 24.7325 k = 0.2075 0.5000-0.0000 ( 1092 PWs) bands (ev): -14.5356 -14.5356 -2.7532 -2.7532 1.4331 1.4331 2.6047 2.6047 3.1315 3.1315 9.8347 9.8347 12.3715 12.3715 13.7769 13.7769 20.1262 20.1262 23.1382 23.1382 23.5324 23.5324 24.5741 24.5741 k = 0.2170 0.5000-0.0000 ( 1096 PWs) bands (ev): -14.5263 -14.5263 -2.7004 -2.7004 1.3605 1.3605 2.6095 2.6095 3.0489 3.0489 9.9196 9.9196 12.3251 12.3251 13.8158 13.8158 20.1110 20.1110 23.0821 23.0821 23.4059 23.4059 24.4160 24.4160 k = 0.2264 0.5000-0.0000 ( 1096 PWs) bands (ev): -14.5169 -14.5169 -2.6453 -2.6453 1.2882 1.2882 2.6135 2.6135 2.9646 2.9646 10.0050 10.0050 12.2805 12.2805 13.8560 13.8560 20.0888 20.0888 23.0189 23.0189 23.2827 23.2827 24.2587 24.2587 k = 0.2358 0.5000-0.0000 ( 1094 PWs) bands (ev): -14.5073 -14.5073 -2.5881 -2.5881 1.2163 1.2163 2.6156 2.6156 2.8796 2.8796 10.0907 10.0907 12.2376 12.2376 13.8975 13.8975 20.0596 20.0596 22.9505 22.9505 23.1627 23.1627 24.1025 24.1025 k = 0.2453 0.5000-0.0000 ( 1090 PWs) bands (ev): -14.4977 -14.4977 -2.5286 -2.5286 1.1451 1.1451 2.6125 2.6125 2.7973 2.7973 10.1765 10.1765 12.1968 12.1968 13.9401 13.9401 20.0236 20.0236 22.8786 22.8786 23.0462 23.0462 23.9479 23.9479 k = 0.2547 0.5000-0.0000 ( 1090 PWs) bands (ev): -14.4880 -14.4880 -2.4670 -2.4670 1.0749 1.0749 2.5936 2.5936 2.7285 2.7285 10.2622 10.2622 12.1580 12.1580 13.9836 13.9836 19.9808 19.9808 22.8041 22.8041 22.9332 22.9332 23.7951 23.7951 k = 0.2642 0.5000-0.0000 ( 1094 PWs) bands (ev): -14.4783 -14.4783 -2.4033 -2.4033 1.0057 1.0057 2.5398 2.5398 2.6924 2.6924 10.3475 10.3475 12.1212 12.1212 14.0280 14.0280 19.9317 19.9317 22.7282 22.7282 22.8238 22.8238 23.6443 23.6443 k = 0.2736 0.5000-0.0000 ( 1094 PWs) bands (ev): -14.4686 -14.4686 -2.3374 -2.3374 0.9378 0.9378 2.4574 2.4574 2.6827 2.6827 10.4323 10.4323 12.0866 12.0866 14.0732 14.0732 19.8769 19.8769 22.6516 22.6516 22.7181 22.7181 23.4962 23.4962 k = 0.2830 0.5000-0.0000 ( 1090 PWs) bands (ev): -14.4589 -14.4589 -2.2695 -2.2695 0.8714 0.8714 2.3635 2.3635 2.6827 2.6827 10.5163 10.5163 12.0541 12.0541 14.1189 14.1189 19.8170 19.8170 22.5752 22.5752 22.6163 22.6163 23.3508 23.3508 k = 0.2925 0.5000-0.0000 ( 1090 PWs) bands (ev): -14.4494 -14.4494 -2.1995 -2.1995 0.8067 0.8067 2.2644 2.2644 2.6860 2.6860 10.5994 10.5994 12.0237 12.0237 14.1650 14.1650 19.7526 19.7526 22.4992 22.4992 22.5185 22.5185 23.2085 23.2085 k = 0.3019 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.4400 -14.4400 -2.1274 -2.1274 0.7438 0.7438 2.1623 2.1623 2.6907 2.6907 10.6812 10.6812 11.9955 11.9955 14.2114 14.2114 19.6845 19.6845 22.4209 22.4209 22.4281 22.4281 23.0698 23.0698 k = 0.3113 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.4307 -14.4307 -2.0534 -2.0534 0.6828 0.6828 2.0579 2.0579 2.6960 2.6960 10.7615 10.7615 11.9693 11.9693 14.2579 14.2579 19.6134 19.6134 22.3328 22.3328 22.3530 22.3530 22.9345 22.9345 k = 0.3208 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.4216 -14.4216 -1.9774 -1.9774 0.6239 0.6239 1.9518 1.9518 2.7016 2.7016 10.8402 10.8402 11.9453 11.9453 14.3043 14.3043 19.5401 19.5401 22.2468 22.2468 22.2817 22.2817 22.8030 22.8030 k = 0.3302 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.4128 -14.4128 -1.8995 -1.8995 0.5673 0.5673 1.8443 1.8443 2.7073 2.7073 10.9169 10.9169 11.9233 11.9233 14.3504 14.3504 19.4653 19.4653 22.1647 22.1647 22.2128 22.2128 22.6758 22.6758 k = 0.3396 0.5000-0.0000 ( 1088 PWs) bands (ev): -14.4042 -14.4042 -1.8196 -1.8196 0.5130 0.5130 1.7357 1.7357 2.7130 2.7130 10.9913 10.9913 11.9033 11.9033 14.3960 14.3960 19.3898 19.3898 22.0867 22.0867 22.1464 22.1464 22.5530 22.5530 k = 0.3491 0.5000-0.0000 ( 1088 PWs) bands (ev): -14.3959 -14.3959 -1.7380 -1.7380 0.4612 0.4612 1.6261 1.6261 2.7186 2.7186 11.0632 11.0632 11.8853 11.8853 14.4408 14.4408 19.3143 19.3143 22.0129 22.0129 22.0828 22.0828 22.4351 22.4351 k = 0.3585 0.5000-0.0000 ( 1088 PWs) bands (ev): -14.3879 -14.3879 -1.6546 -1.6546 0.4119 0.4119 1.5158 1.5158 2.7241 2.7241 11.1323 11.1323 11.8694 11.8694 14.4848 14.4848 19.2395 19.2395 21.9433 21.9433 22.0221 22.0221 22.3223 22.3223 k = 0.3679 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.3803 -14.3803 -1.5694 -1.5694 0.3654 0.3654 1.4050 1.4050 2.7294 2.7294 11.1982 11.1982 11.8554 11.8554 14.5276 14.5276 19.1660 19.1660 21.8780 21.8780 21.9646 21.9646 22.2148 22.2148 k = 0.3774 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.3731 -14.3731 -1.4826 -1.4826 0.3216 0.3216 1.2938 1.2938 2.7345 2.7345 11.2605 11.2605 11.8435 11.8435 14.5689 14.5689 19.0944 19.0944 21.8170 21.8170 21.9103 21.9103 22.1130 22.1130 k = 0.3868 0.5000-0.0000 ( 1082 PWs) bands (ev): -14.3662 -14.3662 -1.3942 -1.3942 0.2808 0.2808 1.1825 1.1825 2.7393 2.7393 11.3189 11.3189 11.8337 11.8337 14.6086 14.6086 19.0255 19.0255 21.7604 21.7604 21.8595 21.8595 22.0173 22.0173 k = 0.3962 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.3599 -14.3599 -1.3043 -1.3043 0.2427 0.2427 1.0712 1.0712 2.7438 2.7438 11.3729 11.3729 11.8260 11.8260 14.6464 14.6464 18.9596 18.9596 21.7081 21.7081 21.8122 21.8122 21.9276 21.9276 k = 0.4057 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.3539 -14.3539 -1.2131 -1.2131 0.2078 0.2078 0.9601 0.9601 2.7480 2.7480 11.4221 11.4221 11.8206 11.8206 14.6820 14.6820 18.8975 18.8975 21.6603 21.6603 21.7686 21.7686 21.8447 21.8447 k = 0.4151 0.5000-0.0000 ( 1078 PWs) bands (ev): -14.3485 -14.3485 -1.1206 -1.1206 0.1759 0.1759 0.8496 0.8496 2.7519 2.7519 11.4660 11.4660 11.8176 11.8176 14.7152 14.7152 18.8398 18.8398 21.6170 21.6170 21.7288 21.7288 21.7689 21.7689 k = 0.4245 0.5000-0.0000 ( 1078 PWs) bands (ev): -14.3436 -14.3436 -1.0271 -1.0271 0.1470 0.1470 0.7399 0.7399 2.7554 2.7554 11.5041 11.5041 11.8171 11.8171 14.7457 14.7457 18.7866 18.7866 21.5781 21.5781 21.6910 21.6910 21.7019 21.7019 k = 0.4340 0.5000-0.0000 ( 1078 PWs) bands (ev): -14.3392 -14.3392 -0.9328 -0.9328 0.1213 0.1213 0.6313 0.6313 2.7584 2.7584 11.5362 11.5362 11.8190 11.8190 14.7733 14.7733 18.7385 18.7385 21.5437 21.5437 21.6368 21.6368 21.6626 21.6626 k = 0.4434 0.5000-0.0000 ( 1078 PWs) bands (ev): -14.3353 -14.3353 -0.8382 -0.8382 0.0985 0.0985 0.5246 0.5246 2.7612 2.7612 11.5623 11.5623 11.8232 11.8232 14.7977 14.7977 18.6960 18.6960 21.5138 21.5138 21.5832 21.5832 21.6345 21.6345 k = 0.4528 0.5000-0.0000 ( 1078 PWs) bands (ev): -14.3321 -14.3321 -0.7440 -0.7440 0.0785 0.0785 0.4205 0.4205 2.7635 2.7635 11.5825 11.5825 11.8290 11.8290 14.8188 14.8188 18.6593 18.6593 21.4885 21.4885 21.5373 21.5373 21.6108 21.6108 k = 0.4623 0.5000-0.0000 ( 1082 PWs) bands (ev): -14.3294 -14.3294 -0.6513 -0.6513 0.0610 0.0610 0.3209 0.3209 2.7655 2.7655 11.5976 11.5976 11.8356 11.8356 14.8363 14.8363 18.6288 18.6288 21.4678 21.4678 21.4993 21.4993 21.5913 21.5913 k = 0.4717 0.5000-0.0000 ( 1086 PWs) bands (ev): -14.3273 -14.3273 -0.5622 -0.5622 0.0446 0.0446 0.2291 0.2291 2.7669 2.7669 11.6082 11.6082 11.8421 11.8421 14.8501 14.8501 18.6048 18.6048 21.4514 21.4514 21.4695 21.4695 21.5762 21.5762 k = 0.4811 0.5000-0.0000 ( 1088 PWs) bands (ev): -14.3258 -14.3258 -0.4815 -0.4815 0.0262 0.0262 0.1531 0.1531 2.7680 2.7680 11.6151 11.6151 11.8475 11.8475 14.8600 14.8600 18.5875 18.5875 21.4398 21.4398 21.4483 21.4483 21.5653 21.5653 k = 0.4906 0.5000-0.0000 ( 1092 PWs) bands (ev): -14.3248 -14.3248 -0.4193 -0.4193 0.0028 0.0028 0.1061 0.1061 2.7687 2.7687 11.6190 11.6190 11.8510 11.8510 14.8660 14.8660 18.5769 18.5769 21.4324 21.4324 21.4359 21.4359 21.5587 21.5587 k = 0.5000 0.5000-0.0000 ( 1092 PWs) bands (ev): -14.3245 -14.3245 -0.3944 -0.3944 -0.0110 -0.0110 0.0922 0.0922 2.7689 2.7689 11.6203 11.6203 11.8522 11.8522 14.8680 14.8680 18.5735 18.5735 21.4294 21.4294 21.4323 21.4323 21.5566 21.5566 k = 0.5000 0.5000-0.0000 ( 1092 PWs) bands (ev): -14.3245 -14.3245 -0.3944 -0.3944 -0.0110 -0.0110 0.0922 0.0922 2.7689 2.7689 11.6203 11.6203 11.8522 11.8522 14.8680 14.8680 18.5735 18.5735 21.4294 21.4294 21.4323 21.4323 21.5566 21.5566 k = 0.4933 0.4933-0.0000 ( 1092 PWs) bands (ev): -14.3248 -14.3248 -0.4193 -0.4193 0.0025 0.0025 0.1063 0.1063 2.7687 2.7687 11.6190 11.6190 11.8510 11.8510 14.8660 14.8660 18.5769 18.5769 21.4315 21.4315 21.4367 21.4367 21.5587 21.5587 k = 0.4867 0.4867-0.0000 ( 1087 PWs) bands (ev): -14.3258 -14.3258 -0.4808 -0.4808 0.0234 0.0234 0.1552 0.1552 2.7680 2.7680 11.6151 11.6151 11.8475 11.8475 14.8600 14.8600 18.5875 18.5875 21.4352 21.4352 21.4528 21.4528 21.5653 21.5653 k = 0.4800 0.4800-0.0000 ( 1085 PWs) bands (ev): -14.3273 -14.3273 -0.5600 -0.5600 0.0367 0.0367 0.2347 0.2347 2.7669 2.7669 11.6081 11.6081 11.8422 11.8422 14.8501 14.8501 18.6047 18.6047 21.4408 21.4408 21.4802 21.4802 21.5761 21.5761 k = 0.4733 0.4733-0.0000 ( 1085 PWs) bands (ev): -14.3294 -14.3294 -0.6465 -0.6465 0.0462 0.0462 0.3308 0.3308 2.7654 2.7654 11.5974 11.5974 11.8361 11.8361 14.8365 14.8365 18.6285 18.6285 21.4486 21.4486 21.5180 21.5180 21.5910 21.5910 k = 0.4667 0.4667-0.0000 ( 1085 PWs) bands (ev): -14.3321 -14.3321 -0.7355 -0.7355 0.0550 0.0550 0.4354 0.4354 2.7635 2.7635 11.5822 11.5822 11.8300 11.8300 14.8193 14.8193 18.6587 18.6587 21.4586 21.4586 21.5663 21.5663 21.6101 21.6101 k = 0.4600 0.4600-0.0000 ( 1079 PWs) bands (ev): -14.3354 -14.3354 -0.8250 -0.8250 0.0644 0.0644 0.5451 0.5451 2.7611 2.7611 11.5618 11.5618 11.8250 11.8250 14.7987 14.7987 18.6951 18.6951 21.4708 21.4708 21.6239 21.6239 21.6343 21.6343 k = 0.4533 0.4533-0.0000 ( 1081 PWs) bands (ev): -14.3394 -14.3394 -0.9137 -0.9137 0.0748 0.0748 0.6582 0.6582 2.7583 2.7583 11.5358 11.5358 11.8219 11.8219 14.7751 14.7751 18.7369 18.7369 21.4852 21.4852 21.6591 21.6591 21.6943 21.6943 k = 0.4467 0.4467-0.0000 ( 1085 PWs) bands (ev): -14.3439 -14.3439 -1.0009 -1.0009 0.0864 0.0864 0.7736 0.7736 2.7550 2.7550 11.5042 11.5042 11.8212 11.8212 14.7487 14.7487 18.7840 18.7840 21.5018 21.5018 21.6894 21.6894 21.7720 21.7720 k = 0.4400 0.4400-0.0000 ( 1089 PWs) bands (ev): -14.3490 -14.3490 -1.0861 -1.0861 0.0993 0.0993 0.8907 0.8907 2.7513 2.7513 11.4672 11.4672 11.8229 11.8229 14.7199 14.7199 18.8360 18.8360 21.5205 21.5205 21.7227 21.7227 21.8594 21.8594 k = 0.4333 0.4333-0.0000 ( 1089 PWs) bands (ev): -14.3547 -14.3547 -1.1692 -1.1692 0.1136 0.1136 1.0091 1.0091 2.7472 2.7472 11.4254 11.4254 11.8270 11.8270 14.6889 14.6889 18.8924 18.8924 21.5414 21.5414 21.7588 21.7588 21.9557 21.9557 k = 0.4267 0.4267-0.0000 ( 1089 PWs) bands (ev): -14.3610 -14.3610 -1.2498 -1.2498 0.1292 0.1292 1.1284 1.1284 2.7426 2.7426 11.3796 11.3796 11.8333 11.8333 14.6562 14.6562 18.9526 18.9526 21.5645 21.5645 21.7974 21.7974 22.0605 22.0605 k = 0.4200 0.4200-0.0000 ( 1089 PWs) bands (ev): -14.3679 -14.3679 -1.3279 -1.3279 0.1462 0.1462 1.2482 1.2482 2.7377 2.7377 11.3303 11.3303 11.8417 11.8417 14.6221 14.6221 19.0163 19.0163 21.5898 21.5898 21.8380 21.8380 22.1735 22.1735 k = 0.4133 0.4133-0.0000 ( 1089 PWs) bands (ev): -14.3753 -14.3753 -1.4032 -1.4032 0.1646 0.1646 1.3681 1.3681 2.7323 2.7323 11.2784 11.2784 11.8518 11.8518 14.5868 14.5868 19.0828 19.0828 21.6172 21.6172 21.8800 21.8800 22.2941 22.2941 k = 0.4067 0.4067-0.0000 ( 1089 PWs) bands (ev): -14.3833 -14.3833 -1.4758 -1.4758 0.1843 0.1843 1.4879 1.4879 2.7265 2.7265 11.2245 11.2245 11.8637 11.8637 14.5507 14.5507 19.1517 19.1517 21.6468 21.6468 21.9229 21.9229 22.4221 22.4221 k = 0.4000 0.4000-0.0000 ( 1085 PWs) bands (ev): -14.3919 -14.3919 -1.5455 -1.5455 0.2054 0.2054 1.6073 1.6073 2.7204 2.7204 11.1693 11.1693 11.8771 11.8771 14.5143 14.5143 19.2224 19.2224 21.6784 21.6784 21.9660 21.9660 22.5572 22.5572 k = 0.3933 0.3933-0.0000 ( 1091 PWs) bands (ev): -14.4010 -14.4010 -1.6124 -1.6124 0.2278 0.2278 1.7259 1.7259 2.7139 2.7139 11.1135 11.1135 11.8919 11.8919 14.4776 14.4776 19.2945 19.2945 21.7121 21.7121 22.0085 22.0085 22.6985 22.6985 k = 0.3867 0.3867-0.0000 ( 1091 PWs) bands (ev): -14.4107 -14.4107 -1.6762 -1.6762 0.2514 0.2514 1.8432 1.8432 2.7071 2.7071 11.0576 11.0576 11.9081 11.9081 14.4411 14.4411 19.3673 19.3673 21.7479 21.7479 22.0499 22.0499 22.8460 22.8460 k = 0.3800 0.3800-0.0000 ( 1083 PWs) bands (ev): -14.4208 -14.4208 -1.7369 -1.7369 0.2764 0.2764 1.9590 1.9590 2.7002 2.7002 11.0023 11.0023 11.9257 11.9257 14.4049 14.4049 19.4404 19.4404 21.7860 21.7860 22.0893 22.0893 22.9993 22.9993 k = 0.3733 0.3733-0.0000 ( 1083 PWs) bands (ev): -14.4315 -14.4315 -1.7946 -1.7946 0.3025 0.3025 2.0727 2.0727 2.6931 2.6931 10.9481 10.9481 11.9446 11.9446 14.3694 14.3694 19.5132 19.5132 21.8259 21.8259 22.1260 22.1260 23.1580 23.1580 k = 0.3667 0.3667-0.0000 ( 1089 PWs) bands (ev): -14.4427 -14.4427 -1.8492 -1.8492 0.3299 0.3299 2.1838 2.1838 2.6861 2.6861 10.8957 10.8957 11.9647 11.9647 14.3348 14.3348 19.5850 19.5850 21.8677 21.8677 22.1593 22.1593 23.3212 23.3212 k = 0.3600 0.3600-0.0000 ( 1089 PWs) bands (ev): -14.4544 -14.4544 -1.9006 -1.9006 0.3584 0.3584 2.2913 2.2913 2.6799 2.6799 10.8456 10.8456 11.9860 11.9860 14.3012 14.3012 19.6552 19.6552 21.9115 21.9115 22.1889 22.1889 23.4893 23.4893 k = 0.3533 0.3533-0.0000 ( 1089 PWs) bands (ev): -14.4665 -14.4665 -1.9488 -1.9488 0.3881 0.3881 2.3936 2.3936 2.6756 2.6756 10.7985 10.7985 12.0085 12.0085 14.2689 14.2689 19.7230 19.7230 21.9573 21.9573 22.2142 22.2142 23.6615 23.6615 k = 0.3467 0.3467-0.0000 ( 1089 PWs) bands (ev): -14.4791 -14.4791 -1.9939 -1.9939 0.4190 0.4190 2.4865 2.4865 2.6770 2.6770 10.7547 10.7547 12.0323 12.0323 14.2380 14.2380 19.7876 19.7876 22.0050 22.0050 22.2354 22.2354 23.8375 23.8375 k = 0.3400 0.3400-0.0000 ( 1095 PWs) bands (ev): -14.4921 -14.4921 -2.0359 -2.0359 0.4508 0.4508 2.5571 2.5571 2.6967 2.6967 10.7150 10.7150 12.0572 12.0572 14.2088 14.2088 19.8479 19.8479 22.0546 22.0546 22.2523 22.2523 24.0168 24.0168 k = 0.3333 0.3333-0.0000 ( 1095 PWs) bands (ev): -14.5056 -14.5056 -2.0746 -2.0746 0.4837 0.4837 2.5880 2.5880 2.7518 2.7518 10.6798 10.6798 12.0834 12.0834 14.1812 14.1812 19.9033 19.9033 22.1060 22.1060 22.2659 22.2659 24.1988 24.1988 k = 0.3267 0.3267-0.0000 ( 1095 PWs) bands (ev): -14.5194 -14.5194 -2.1101 -2.1101 0.5176 0.5176 2.5922 2.5922 2.8285 2.8285 10.6496 10.6496 12.1107 12.1107 14.1555 14.1555 19.9523 19.9523 22.1592 22.1592 22.2771 22.2771 24.3829 24.3829 k = 0.3200 0.3200-0.0000 ( 1091 PWs) bands (ev): -14.5337 -14.5337 -2.1425 -2.1425 0.5525 0.5525 2.5873 2.5873 2.9093 2.9093 10.6251 10.6251 12.1392 12.1392 14.1318 14.1318 19.9939 19.9939 22.2142 22.2142 22.2870 22.2870 24.5671 24.5671 k = 0.3133 0.3133-0.0000 ( 1091 PWs) bands (ev): -14.5482 -14.5482 -2.1717 -2.1717 0.5882 0.5882 2.5788 2.5788 2.9880 2.9880 10.6065 10.6065 12.1689 12.1689 14.1102 14.1102 20.0268 20.0268 22.2709 22.2709 22.2973 22.2973 24.6323 24.6323 k = 0.3067 0.3067-0.0000 ( 1091 PWs) bands (ev): -14.5632 -14.5632 -2.1977 -2.1977 0.6248 0.6248 2.5685 2.5685 3.0624 3.0624 10.5944 10.5944 12.1998 12.1998 14.0906 14.0906 20.0497 20.0497 22.3094 22.3094 22.3294 22.3294 24.4405 24.4405 k = 0.3000 0.3000-0.0000 ( 1087 PWs) bands (ev): -14.5784 -14.5784 -2.2206 -2.2206 0.6622 0.6622 2.5572 2.5572 3.1316 3.1316 10.5892 10.5892 12.2318 12.2318 14.0733 14.0733 20.0615 20.0615 22.3256 22.3256 22.3893 22.3893 24.2417 24.2417 k = 0.2933 0.2933-0.0000 ( 1091 PWs) bands (ev): -14.5939 -14.5939 -2.2404 -2.2404 0.7003 0.7003 2.5451 2.5451 3.1948 3.1948 10.5912 10.5912 12.2651 12.2651 14.0582 14.0582 20.0614 20.0614 22.3470 22.3470 22.4509 22.4509 24.0406 24.0406 k = 0.2867 0.2867-0.0000 ( 1091 PWs) bands (ev): -14.6097 -14.6097 -2.2571 -2.2571 0.7392 0.7392 2.5325 2.5325 3.2516 3.2516 10.6008 10.6008 12.2996 12.2996 14.0454 14.0454 20.0488 20.0488 22.3752 22.3752 22.5139 22.5139 23.8380 23.8380 k = 0.2800 0.2800-0.0000 ( 1093 PWs) bands (ev): -14.6257 -14.6257 -2.2708 -2.2708 0.7786 0.7786 2.5194 2.5194 3.3018 3.3018 10.6182 10.6182 12.3354 12.3354 14.0350 14.0350 20.0237 20.0237 22.4111 22.4111 22.5785 22.5785 23.6342 23.6342 k = 0.2733 0.2733-0.0000 ( 1093 PWs) bands (ev): -14.6419 -14.6419 -2.2814 -2.2814 0.8187 0.8187 2.5060 2.5060 3.3451 3.3451 10.6435 10.6435 12.3724 12.3724 14.0268 14.0268 19.9864 19.9864 22.4552 22.4552 22.6444 22.6444 23.4293 23.4293 k = 0.2667 0.2667-0.0000 ( 1093 PWs) bands (ev): -14.6582 -14.6582 -2.2890 -2.2890 0.8592 0.8592 2.4922 2.4922 3.3814 3.3814 10.6770 10.6770 12.4106 12.4106 14.0210 14.0210 19.9375 19.9375 22.5077 22.5077 22.7117 22.7117 23.2237 23.2237 k = 0.2600 0.2600-0.0000 ( 1093 PWs) bands (ev): -14.6748 -14.6748 -2.2938 -2.2938 0.9002 0.9002 2.4782 2.4782 3.4105 3.4105 10.7186 10.7186 12.4501 12.4501 14.0175 14.0175 19.8780 19.8780 22.5683 22.5683 22.7802 22.7802 23.0176 23.0176 k = 0.2533 0.2533-0.0000 ( 1103 PWs) bands (ev): -14.6914 -14.6914 -2.2957 -2.2957 0.9416 0.9416 2.4639 2.4639 3.4324 3.4324 10.7683 10.7683 12.4909 12.4909 14.0163 14.0163 19.8088 19.8088 22.6362 22.6362 22.8109 22.8109 22.8499 22.8499 k = 0.2467 0.2467-0.0000 ( 1103 PWs) bands (ev): -14.7081 -14.7081 -2.2947 -2.2947 0.9833 0.9833 2.4495 2.4495 3.4473 3.4473 10.8260 10.8260 12.5330 12.5330 14.0174 14.0174 19.7317 19.7317 22.6037 22.6037 22.7119 22.7119 22.9207 22.9207 k = 0.2400 0.2400-0.0000 ( 1097 PWs) bands (ev): -14.7249 -14.7249 -2.2910 -2.2910 1.0253 1.0253 2.4349 2.4349 3.4553 3.4553 10.8915 10.8915 12.5765 12.5765 14.0207 14.0207 19.6476 19.6476 22.3974 22.3974 22.7936 22.7936 22.9925 22.9925 k = 0.2333 0.2333-0.0000 ( 1093 PWs) bands (ev): -14.7417 -14.7417 -2.2845 -2.2845 1.0674 1.0674 2.4202 2.4202 3.4565 3.4565 10.9647 10.9647 12.6213 12.6213 14.0263 14.0263 19.5577 19.5577 22.1913 22.1913 22.8802 22.8802 23.0652 23.0652 k = 0.2267 0.2267-0.0000 ( 1093 PWs) bands (ev): -14.7584 -14.7584 -2.2755 -2.2755 1.1096 1.1096 2.4055 2.4055 3.4511 3.4511 11.0451 11.0451 12.6676 12.6676 14.0340 14.0340 19.4632 19.4632 21.9856 21.9856 22.9714 22.9714 23.1388 23.1388 k = 0.2200 0.2200-0.0000 ( 1093 PWs) bands (ev): -14.7752 -14.7752 -2.2639 -2.2639 1.1518 1.1518 2.3907 2.3907 3.4396 3.4396 11.1324 11.1324 12.7152 12.7152 14.0438 14.0438 19.3651 19.3651 21.7805 21.7805 23.0664 23.0664 23.2131 23.2131 k = 0.2133 0.2133-0.0000 ( 1093 PWs) bands (ev): -14.7918 -14.7918 -2.2498 -2.2498 1.1939 1.1939 2.3759 2.3759 3.4221 3.4221 11.2262 11.2262 12.7643 12.7643 14.0556 14.0556 19.2642 19.2642 21.5764 21.5764 23.1645 23.1645 23.2880 23.2880 k = 0.2067 0.2067-0.0000 ( 1089 PWs) bands (ev): -14.8084 -14.8084 -2.2334 -2.2334 1.2360 1.2360 2.3612 2.3612 3.3991 3.3991 11.3261 11.3261 12.8149 12.8149 14.0694 14.0694 19.1615 19.1615 21.3735 21.3735 23.2650 23.2650 23.3634 23.3634 k = 0.2000 0.2000-0.0000 ( 1089 PWs) bands (ev): -14.8248 -14.8248 -2.2146 -2.2146 1.2777 1.2777 2.3465 2.3465 3.3709 3.3709 11.4317 11.4317 12.8670 12.8670 14.0850 14.0850 19.0575 19.0575 21.1718 21.1718 23.3671 23.3671 23.4391 23.4391 k = 0.1933 0.1933-0.0000 ( 1087 PWs) bands (ev): -14.8410 -14.8410 -2.1937 -2.1937 1.3191 1.3191 2.3320 2.3320 3.3379 3.3379 11.5423 11.5423 12.9206 12.9206 14.1024 14.1024 18.9530 18.9530 20.9715 20.9715 23.4702 23.4702 23.5152 23.5152 k = 0.1867 0.1867-0.0000 ( 1095 PWs) bands (ev): -14.8570 -14.8570 -2.1707 -2.1707 1.3601 1.3601 2.3175 2.3175 3.3006 3.3006 11.6574 11.6574 12.9756 12.9756 14.1215 14.1215 18.8483 18.8483 20.7725 20.7725 23.5737 23.5737 23.5913 23.5913 k = 0.1800 0.1800-0.0000 ( 1095 PWs) bands (ev): -14.8728 -14.8728 -2.1457 -2.1457 1.4006 1.4006 2.3033 2.3033 3.2593 3.2593 11.7766 11.7766 13.0324 13.0324 14.1421 14.1421 18.7440 18.7440 20.5756 20.5756 23.6673 23.6673 23.6770 23.6770 k = 0.1733 0.1733-0.0000 ( 1085 PWs) bands (ev): -14.8883 -14.8883 -2.1189 -2.1189 1.4406 1.4406 2.2895 2.2895 3.2146 3.2146 11.8992 11.8992 13.0909 13.0909 14.1642 14.1642 18.6407 18.6407 20.3808 20.3808 23.7439 23.7439 23.7796 23.7796 k = 0.1667 0.1667-0.0000 ( 1081 PWs) bands (ev): -14.9036 -14.9036 -2.0903 -2.0903 1.4798 1.4798 2.2758 2.2758 3.1668 3.1668 12.0247 12.0247 13.1510 13.1510 14.1877 14.1877 18.5384 18.5384 20.1882 20.1882 23.8195 23.8195 23.8805 23.8805 k = 0.1600 0.1600-0.0000 ( 1089 PWs) bands (ev): -14.9185 -14.9185 -2.0602 -2.0602 1.5182 1.5182 2.2623 2.2623 3.1162 3.1162 12.1523 12.1523 13.2129 13.2129 14.2124 14.2124 18.4373 18.4373 19.9979 19.9979 23.8945 23.8945 23.9792 23.9792 k = 0.1533 0.1533-0.0000 ( 1089 PWs) bands (ev): -14.9330 -14.9330 -2.0285 -2.0285 1.5556 1.5556 2.2493 2.2493 3.0635 3.0635 12.2817 12.2817 13.2766 13.2766 14.2382 14.2382 18.3382 18.3382 19.8101 19.8101 23.9689 23.9689 24.0754 24.0754 k = 0.1467 0.1467-0.0000 ( 1089 PWs) bands (ev): -14.9471 -14.9471 -1.9956 -1.9956 1.5920 1.5920 2.2368 2.2368 3.0090 3.0090 12.4120 12.4120 13.3422 13.3422 14.2650 14.2650 18.2411 18.2411 19.6250 19.6250 24.0424 24.0424 24.1684 24.1684 k = 0.1400 0.1400-0.0000 ( 1085 PWs) bands (ev): -14.9609 -14.9609 -1.9615 -1.9615 1.6272 1.6272 2.2247 2.2247 2.9531 2.9531 12.5426 12.5426 13.4098 13.4098 14.2927 14.2927 18.1462 18.1462 19.4429 19.4429 24.1149 24.1149 24.2579 24.2579 k = 0.1333 0.1333-0.0000 ( 1085 PWs) bands (ev): -14.9741 -14.9741 -1.9265 -1.9265 1.6612 1.6612 2.2131 2.2131 2.8961 2.8961 12.6728 12.6728 13.4793 13.4793 14.3211 14.3211 18.0536 18.0536 19.2638 19.2638 24.1861 24.1861 24.3431 24.3431 k = 0.1267 0.1267-0.0000 ( 1081 PWs) bands (ev): -14.9870 -14.9870 -1.8908 -1.8908 1.6937 1.6937 2.2021 2.2021 2.8386 2.8386 12.8018 12.8018 13.5511 13.5511 14.3502 14.3502 17.9635 17.9635 19.0880 19.0880 24.2559 24.2559 24.4237 24.4237 k = 0.1200 0.1200-0.0000 ( 1081 PWs) bands (ev): -14.9993 -14.9993 -1.8544 -1.8544 1.7246 1.7246 2.1917 2.1917 2.7808 2.7808 12.9288 12.9288 13.6250 13.6250 14.3798 14.3798 17.8760 17.8760 18.9157 18.9157 24.3239 24.3239 24.4994 24.4994 k = 0.1133 0.1133-0.0000 ( 1081 PWs) bands (ev): -15.0111 -15.0111 -1.8177 -1.8177 1.7538 1.7538 2.1821 2.1821 2.7234 2.7234 13.0531 13.0531 13.7013 13.7013 14.4099 14.4099 17.7912 17.7912 18.7472 18.7472 24.3901 24.3901 24.5700 24.5700 k = 0.1067 0.1067-0.0000 ( 1077 PWs) bands (ev): -15.0223 -15.0223 -1.7809 -1.7809 1.7811 1.7811 2.1733 2.1733 2.6666 2.6666 13.1737 13.1737 13.7800 13.7800 14.4402 14.4402 17.7093 17.7093 18.5828 18.5828 24.4542 24.4542 24.6353 24.6353 k = 0.1000 0.1000-0.0000 ( 1077 PWs) bands (ev): -15.0330 -15.0330 -1.7442 -1.7442 1.8062 1.8062 2.1654 2.1654 2.6108 2.6108 13.2897 13.2897 13.8612 13.8612 14.4708 14.4708 17.6304 17.6304 18.4225 18.4225 24.5159 24.5159 24.6951 24.6951 k = 0.0933 0.0933-0.0000 ( 1077 PWs) bands (ev): -15.0431 -15.0431 -1.7079 -1.7079 1.8290 1.8290 2.1586 2.1586 2.5566 2.5566 13.4005 13.4005 13.9446 13.9446 14.5015 14.5015 17.5545 17.5545 18.2669 18.2669 24.5751 24.5751 24.7495 24.7495 k = 0.0867 0.0867-0.0000 ( 1077 PWs) bands (ev): -15.0526 -15.0526 -1.6721 -1.6721 1.8492 1.8492 2.1529 2.1529 2.5044 2.5044 13.5053 13.5053 14.0299 14.0299 14.5323 14.5323 17.4819 17.4819 18.1163 18.1163 24.6314 24.6314 24.7985 24.7985 k = 0.0800 0.0800-0.0000 ( 1079 PWs) bands (ev): -15.0615 -15.0615 -1.6373 -1.6373 1.8666 1.8666 2.1485 2.1485 2.4546 2.4546 13.6034 13.6034 14.1167 14.1167 14.5630 14.5630 17.4125 17.4125 17.9710 17.9710 24.6847 24.6847 24.8421 24.8421 k = 0.0733 0.0733-0.0000 ( 1079 PWs) bands (ev): -15.0697 -15.0697 -1.6038 -1.6038 1.8810 1.8810 2.1455 2.1455 2.4076 2.4076 13.6946 13.6946 14.2042 14.2042 14.5937 14.5937 17.3467 17.3467 17.8317 17.8317 24.7348 24.7348 24.8804 24.8804 k = 0.0667 0.0667-0.0000 ( 1075 PWs) bands (ev): -15.0772 -15.0772 -1.5717 -1.5717 1.8922 1.8922 2.1439 2.1439 2.3641 2.3641 13.7785 13.7785 14.2913 14.2913 14.6242 14.6242 17.2847 17.2847 17.6989 17.6989 24.7814 24.7814 24.9137 24.9137 k = 0.0600 0.0600-0.0000 ( 1075 PWs) bands (ev): -15.0841 -15.0841 -1.5414 -1.5414 1.9002 1.9002 2.1436 2.1436 2.3242 2.3242 13.8549 13.8549 14.3767 14.3767 14.6544 14.6544 17.2265 17.2265 17.5732 17.5732 24.8243 24.8243 24.9420 24.9420 k = 0.0533 0.0533-0.0000 ( 1079 PWs) bands (ev): -15.0903 -15.0903 -1.5132 -1.5132 1.9050 1.9050 2.1446 2.1446 2.2885 2.2885 13.9238 13.9238 14.4590 14.4590 14.6841 14.6841 17.1726 17.1726 17.4554 17.4554 24.8633 24.8633 24.9653 24.9653 k = 0.0467 0.0467-0.0000 ( 1075 PWs) bands (ev): -15.0958 -15.0958 -1.4875 -1.4875 1.9071 1.9071 2.1466 2.1466 2.2573 2.2573 13.9849 13.9849 14.5368 14.5368 14.7129 14.7129 17.1233 17.1233 17.3468 17.3468 24.8982 24.8982 24.9840 24.9840 k = 0.0400 0.0400-0.0000 ( 1077 PWs) bands (ev): -15.1006 -15.1006 -1.4645 -1.4645 1.9067 1.9067 2.1493 2.1493 2.2306 2.2306 14.0382 14.0382 14.6087 14.6087 14.7404 14.7404 17.0790 17.0790 17.2482 17.2482 24.9289 24.9289 24.9980 24.9980 k = 0.0333 0.0333-0.0000 ( 1069 PWs) bands (ev): -15.1047 -15.1047 -1.4445 -1.4445 1.9047 1.9047 2.1523 2.1523 2.2085 2.2085 14.0834 14.0834 14.6731 14.6731 14.7659 14.7659 17.0403 17.0403 17.1611 17.1611 24.9554 24.9554 25.0077 25.0077 k = 0.0267 0.0267-0.0000 ( 1061 PWs) bands (ev): -15.1080 -15.1080 -1.4277 -1.4277 1.9017 1.9017 2.1552 2.1552 2.1910 2.1910 14.1205 14.1205 14.7285 14.7285 14.7886 14.7886 17.0076 17.0076 17.0869 17.0869 24.9773 24.9773 25.0135 25.0135 k = 0.0200 0.0200-0.0000 ( 1053 PWs) bands (ev): -15.1106 -15.1106 -1.4144 -1.4144 1.8983 1.8983 2.1578 2.1578 2.1779 2.1779 14.1493 14.1493 14.7735 14.7735 14.8076 14.8076 16.9815 16.9815 17.0271 17.0271 24.9942 24.9942 25.0162 25.0162 k = 0.0133 0.0133-0.0000 ( 1045 PWs) bands (ev): -15.1124 -15.1124 -1.4048 -1.4048 1.8954 1.8954 2.1598 2.1598 2.1688 2.1688 14.1699 14.1699 14.8068 14.8068 14.8220 14.8220 16.9625 16.9625 16.9830 16.9830 25.0060 25.0060 25.0171 25.0171 k = 0.0067 0.0067-0.0000 ( 1045 PWs) bands (ev): -15.1135 -15.1135 -1.3990 -1.3990 1.8934 1.8934 2.1611 2.1611 2.1633 2.1633 14.1823 14.1823 14.8272 14.8272 14.8310 14.8310 16.9508 16.9508 16.9560 16.9560 25.0124 25.0124 25.0157 25.0157 k = 0.0000 0.0000 0.0000 ( 1045 PWs) bands (ev): -15.1139 -15.1139 -1.3970 -1.3970 1.8926 1.8926 2.1616 2.1616 2.1616 2.1616 14.1864 14.1864 14.8341 14.8341 14.8341 14.8341 16.9469 16.9469 16.9469 16.9469 25.0140 25.0140 25.0140 25.0140 k = 0.0000 0.0000 0.0000 ( 1045 PWs) bands (ev): -15.1139 -15.1139 -1.3970 -1.3970 1.8926 1.8926 2.1616 2.1616 2.1616 2.1616 14.1864 14.1864 14.8341 14.8341 14.8341 14.8341 16.9469 16.9469 16.9469 16.9469 25.0140 25.0140 25.0140 25.0140 k = 0.0055 0.0055 0.0055 ( 1045 PWs) bands (ev): -15.1135 -15.1135 -1.3990 -1.3990 1.8934 1.8934 2.1609 2.1609 2.1635 2.1635 14.1822 14.1822 14.8288 14.8288 14.8292 14.8292 16.9532 16.9532 16.9539 16.9539 25.0124 25.0124 25.0152 25.0152 k = 0.0110 0.0110 0.0110 ( 1045 PWs) bands (ev): -15.1124 -15.1124 -1.4049 -1.4049 1.8954 1.8954 2.1591 2.1591 2.1696 2.1696 14.1697 14.1697 14.8130 14.8130 14.8149 14.8149 16.9719 16.9719 16.9747 16.9747 25.0078 25.0078 25.0122 25.0122 k = 0.0165 0.0165 0.0165 ( 1060 PWs) bands (ev): -15.1105 -15.1105 -1.4147 -1.4147 1.8982 1.8982 2.1561 2.1561 2.1800 2.1800 14.1492 14.1492 14.7870 14.7870 14.7914 14.7914 17.0026 17.0026 17.0086 17.0086 24.9997 24.9997 25.0042 25.0042 k = 0.0220 0.0220 0.0220 ( 1066 PWs) bands (ev): -15.1079 -15.1079 -1.4282 -1.4282 1.9012 1.9012 2.1518 2.1518 2.1953 2.1953 14.1209 14.1209 14.7513 14.7513 14.7598 14.7598 17.0449 17.0449 17.0550 17.0550 24.9887 24.9887 24.9931 24.9931 k = 0.0275 0.0275 0.0275 ( 1066 PWs) bands (ev): -15.1045 -15.1045 -1.4451 -1.4451 1.9036 1.9036 2.1464 2.1464 2.2161 2.2161 14.0854 14.0854 14.7067 14.7067 14.7209 14.7209 17.0979 17.0979 17.1129 17.1129 24.9748 24.9748 24.9788 24.9788 k = 0.0330 0.0330 0.0330 ( 1075 PWs) bands (ev): -15.1004 -15.1004 -1.4651 -1.4651 1.9049 1.9049 2.1397 2.1397 2.2425 2.2425 14.0430 14.0430 14.6540 14.6540 14.6756 14.6756 17.1608 17.1608 17.1810 17.1810 24.9575 24.9575 24.9611 24.9611 k = 0.0385 0.0385 0.0385 ( 1075 PWs) bands (ev): -15.0955 -15.0955 -1.4881 -1.4881 1.9046 1.9046 2.1320 2.1320 2.2747 2.2747 13.9944 13.9944 14.5940 14.5940 14.6250 14.6250 17.2330 17.2330 17.2585 17.2585 24.9374 24.9374 24.9406 24.9406 k = 0.0440 0.0440 0.0440 ( 1069 PWs) bands (ev): -15.0898 -15.0898 -1.5135 -1.5135 1.9024 1.9024 2.1231 2.1231 2.3126 2.3126 13.9400 13.9400 14.5277 14.5277 14.5700 14.5700 17.3137 17.3137 17.3446 17.3446 24.9145 24.9145 24.9170 24.9170 k = 0.0495 0.0495 0.0495 ( 1069 PWs) bands (ev): -15.0835 -15.0835 -1.5412 -1.5412 1.8982 1.8982 2.1132 2.1132 2.3556 2.3556 13.8802 13.8802 14.4561 14.4561 14.5112 14.5112 17.4018 17.4018 17.4378 17.4378 24.8886 24.8886 24.8904 24.8904 k = 0.0549 0.0549 0.0549 ( 1081 PWs) bands (ev): -15.0765 -15.0765 -1.5707 -1.5707 1.8921 1.8921 2.1020 2.1020 2.4034 2.4034 13.8155 13.8155 14.3801 14.3801 14.4495 14.4495 17.4969 17.4969 17.5377 17.5377 24.8596 24.8596 24.8606 24.8606 k = 0.0604 0.0604 0.0604 ( 1081 PWs) bands (ev): -15.0687 -15.0687 -1.6017 -1.6017 1.8843 1.8843 2.0899 2.0899 2.4555 2.4555 13.7463 13.7463 14.3006 14.3006 14.3853 14.3853 17.5982 17.5982 17.6435 17.6435 24.8283 24.8283 24.8283 24.8283 k = 0.0659 0.0659 0.0659 ( 1087 PWs) bands (ev): -15.0603 -15.0603 -1.6338 -1.6338 1.8749 1.8749 2.0769 2.0769 2.5110 2.5110 13.6729 13.6729 14.2187 14.2187 14.3191 14.3191 17.7051 17.7051 17.7544 17.7544 24.7935 24.7935 24.7945 24.7945 k = 0.0714 0.0714 0.0714 ( 1087 PWs) bands (ev): -15.0512 -15.0512 -1.6667 -1.6667 1.8639 1.8639 2.0629 2.0629 2.5696 2.5696 13.5957 13.5957 14.1350 14.1350 14.2514 14.2514 17.8172 17.8172 17.8702 17.8702 24.7563 24.7563 24.7585 24.7585 k = 0.0769 0.0769 0.0769 ( 1087 PWs) bands (ev): -15.0415 -15.0415 -1.7001 -1.7001 1.8517 1.8517 2.0479 2.0479 2.6305 2.6305 13.5150 13.5150 14.0504 14.0504 14.1822 14.1822 17.9341 17.9341 17.9903 17.9903 24.7169 24.7169 24.7205 24.7205 k = 0.0824 0.0824 0.0824 ( 1093 PWs) bands (ev): -15.0311 -15.0311 -1.7336 -1.7336 1.8382 1.8382 2.0321 2.0321 2.6932 2.6932 13.4314 13.4314 13.9655 13.9655 14.1120 14.1120 18.0550 18.0550 18.1141 18.1141 24.6756 24.6756 24.6808 24.6808 k = 0.0879 0.0879 0.0879 ( 1087 PWs) bands (ev): -15.0201 -15.0201 -1.7671 -1.7671 1.8236 1.8236 2.0155 2.0155 2.7572 2.7572 13.3454 13.3454 13.8807 13.8807 14.0409 14.0409 18.1801 18.1801 18.2415 18.2415 24.6329 24.6329 24.6397 24.6397 k = 0.0934 0.0934 0.0934 ( 1087 PWs) bands (ev): -15.0085 -15.0085 -1.8001 -1.8001 1.8080 1.8080 1.9981 1.9981 2.8219 2.8219 13.2574 13.2574 13.7963 13.7963 13.9690 13.9690 18.3084 18.3084 18.3718 18.3718 24.5891 24.5891 24.5977 24.5977 k = 0.0989 0.0989 0.0989 ( 1087 PWs) bands (ev): -14.9963 -14.9963 -1.8326 -1.8326 1.7915 1.7915 1.9799 1.9799 2.8867 2.8867 13.1681 13.1681 13.7126 13.7126 13.8962 13.8962 18.4397 18.4397 18.5048 18.5048 24.5445 24.5445 24.5552 24.5552 k = 0.1044 0.1044 0.1044 ( 1087 PWs) bands (ev): -14.9836 -14.9836 -1.8642 -1.8642 1.7742 1.7742 1.9611 1.9611 2.9512 2.9512 13.0783 13.0783 13.6296 13.6296 13.8228 13.8228 18.5738 18.5738 18.6401 18.6401 24.4998 24.4998 24.5126 24.5126 k = 0.1099 0.1099 0.1099 ( 1090 PWs) bands (ev): -14.9703 -14.9703 -1.8947 -1.8947 1.7560 1.7560 1.9417 1.9417 3.0148 3.0148 12.9885 12.9885 13.5474 13.5474 13.7488 13.7488 18.7102 18.7102 18.7774 18.7774 24.4553 24.4553 24.4705 24.4705 k = 0.1154 0.1154 0.1154 ( 1090 PWs) bands (ev): -14.9565 -14.9565 -1.9239 -1.9239 1.7372 1.7372 1.9216 1.9216 3.0771 3.0771 12.8996 12.8996 13.4660 13.4660 13.6741 13.6741 18.8485 18.8485 18.9162 18.9162 24.4116 24.4116 24.4295 24.4295 k = 0.1209 0.1209 0.1209 ( 1090 PWs) bands (ev): -14.9423 -14.9423 -1.9517 -1.9517 1.7178 1.7178 1.9011 1.9011 3.1375 3.1375 12.8121 12.8121 13.3853 13.3853 13.5987 13.5987 18.9885 18.9885 19.0564 19.0564 24.3693 24.3693 24.3901 24.3901 k = 0.1264 0.1264 0.1264 ( 1090 PWs) bands (ev): -14.9275 -14.9275 -1.9779 -1.9779 1.6979 1.6979 1.8801 1.8801 3.1956 3.1956 12.7267 12.7267 13.3052 13.3052 13.5228 13.5228 19.1297 19.1297 19.1975 19.1975 24.3291 24.3291 24.3530 24.3530 k = 0.1319 0.1319 0.1319 ( 1090 PWs) bands (ev): -14.9123 -14.9123 -2.0023 -2.0023 1.6774 1.6774 1.8586 1.8586 3.2509 3.2509 12.6441 12.6441 13.2257 13.2257 13.4461 13.4461 19.2717 19.2717 19.3390 19.3390 24.2914 24.2914 24.3187 24.3187 k = 0.1374 0.1374 0.1374 ( 1084 PWs) bands (ev): -14.8967 -14.8967 -2.0247 -2.0247 1.6566 1.6566 1.8368 1.8368 3.3031 3.3031 12.5648 12.5648 13.1467 13.1467 13.3687 13.3687 19.4142 19.4142 19.4807 19.4807 24.2571 24.2571 24.2879 24.2879 k = 0.1429 0.1429 0.1429 ( 1084 PWs) bands (ev): -14.8807 -14.8807 -2.0452 -2.0452 1.6353 1.6353 1.8147 1.8147 3.3516 3.3516 12.4892 12.4892 13.0681 13.0681 13.2906 13.2906 19.5566 19.5566 19.6221 19.6221 24.2266 24.2266 24.2614 24.2614 k = 0.1484 0.1484 0.1484 ( 1084 PWs) bands (ev): -14.8643 -14.8643 -2.0634 -2.0634 1.6138 1.6138 1.7923 1.7923 3.3961 3.3961 12.4178 12.4178 12.9901 12.9901 13.2117 13.2117 19.6985 19.6985 19.7626 19.7626 24.2008 24.2008 24.2397 24.2397 k = 0.1538 0.1538 0.1538 ( 1084 PWs) bands (ev): -14.8476 -14.8476 -2.0794 -2.0794 1.5920 1.5920 1.7698 1.7698 3.4361 3.4361 12.3507 12.3507 12.9126 12.9126 13.1320 13.1320 19.8394 19.8394 19.9018 19.9018 24.1802 24.1802 24.2236 24.2236 k = 0.1593 0.1593 0.1593 ( 1084 PWs) bands (ev): -14.8306 -14.8306 -2.0931 -2.0931 1.5701 1.5701 1.7470 1.7470 3.4714 3.4714 12.2882 12.2882 12.8357 12.8357 13.0515 13.0515 19.9789 19.9789 20.0393 20.0393 24.1655 24.1655 24.2137 24.2137 k = 0.1648 0.1648 0.1648 ( 1081 PWs) bands (ev): -14.8132 -14.8132 -2.1042 -2.1042 1.5480 1.5480 1.7242 1.7242 3.5017 3.5017 12.2302 12.2302 12.7598 12.7598 12.9701 12.9701 20.1165 20.1165 20.1746 20.1746 24.1575 24.1575 24.2107 24.2107 k = 0.1703 0.1703 0.1703 ( 1084 PWs) bands (ev): -14.7957 -14.7957 -2.1128 -2.1128 1.5258 1.5258 1.7013 1.7013 3.5265 3.5265 12.1764 12.1764 12.6852 12.6852 12.8879 12.8879 20.2513 20.2513 20.3070 20.3070 24.1566 24.1566 24.2152 24.2152 k = 0.1758 0.1758 0.1758 ( 1084 PWs) bands (ev): -14.7779 -14.7779 -2.1188 -2.1188 1.5036 1.5036 1.6785 1.6785 3.5459 3.5459 12.1265 12.1265 12.6124 12.6124 12.8047 12.8047 20.3832 20.3832 20.4361 20.4361 24.1637 24.1637 24.2278 24.2278 k = 0.1813 0.1813 0.1813 ( 1084 PWs) bands (ev): -14.7598 -14.7598 -2.1221 -2.1221 1.4814 1.4814 1.6556 1.6556 3.5596 3.5596 12.0796 12.0796 12.5423 12.5423 12.7207 12.7207 20.5114 20.5114 20.5614 20.5614 24.1793 24.1793 24.2491 24.2491 k = 0.1868 0.1868 0.1868 ( 1084 PWs) bands (ev): -14.7417 -14.7417 -2.1226 -2.1226 1.4593 1.4593 1.6329 1.6329 3.5675 3.5675 12.0346 12.0346 12.4760 12.4760 12.6357 12.6357 20.6355 20.6355 20.6825 20.6825 24.2038 24.2038 24.2795 24.2795 k = 0.1923 0.1923 0.1923 ( 1084 PWs) bands (ev): -14.7233 -14.7233 -2.1204 -2.1204 1.4373 1.4373 1.6102 1.6102 3.5695 3.5695 11.9896 11.9896 12.4149 12.4149 12.5499 12.5499 20.7550 20.7550 20.7990 20.7990 24.2377 24.2377 24.3193 24.3193 k = 0.1978 0.1978 0.1978 ( 1084 PWs) bands (ev): -14.7049 -14.7049 -2.1152 -2.1152 1.4155 1.4155 1.5878 1.5878 3.5657 3.5657 11.9429 11.9429 12.3610 12.3610 12.4632 12.4632 20.8697 20.8697 20.9107 20.9107 24.2811 24.2811 24.3688 24.3688 k = 0.2033 0.2033 0.2033 ( 1090 PWs) bands (ev): -14.6863 -14.6863 -2.1072 -2.1072 1.3938 1.3938 1.5656 1.5656 3.5559 3.5559 11.8922 11.8922 12.3159 12.3159 12.3757 12.3757 20.9793 20.9793 21.0173 21.0173 24.3341 24.3341 24.4280 24.4280 k = 0.2088 0.2088 0.2088 ( 1090 PWs) bands (ev): -14.6677 -14.6677 -2.0961 -2.0961 1.3724 1.3724 1.5436 1.5436 3.5405 3.5405 11.8361 11.8361 12.2808 12.2808 12.2874 12.2874 21.0835 21.0835 21.1188 21.1188 24.3961 24.3961 24.4970 24.4970 k = 0.2143 0.2143 0.2143 ( 1078 PWs) bands (ev): -14.6490 -14.6490 -2.0821 -2.0821 1.3513 1.3513 1.5220 1.5220 3.5194 3.5194 11.7741 11.7741 12.1983 12.1983 12.2558 12.2558 21.1828 21.1828 21.2156 21.2156 24.4462 24.4462 24.5060 24.5060 k = 0.2198 0.2198 0.2198 ( 1078 PWs) bands (ev): -14.6303 -14.6303 -2.0651 -2.0651 1.3305 1.3305 1.5006 1.5006 3.4930 3.4930 11.7061 11.7061 12.1085 12.1085 12.2402 12.2402 21.2766 21.2766 21.3073 21.3073 24.2642 24.2642 24.5580 24.5580 k = 0.2253 0.2253 0.2253 ( 1084 PWs) bands (ev): -14.6116 -14.6116 -2.0451 -2.0451 1.3100 1.3100 1.4796 1.4796 3.4614 3.4614 11.6332 11.6332 12.0180 12.0180 12.2325 12.2325 21.3656 21.3656 21.3944 21.3944 24.0505 24.0505 24.6478 24.6478 k = 0.2308 0.2308 0.2308 ( 1081 PWs) bands (ev): -14.5930 -14.5930 -2.0219 -2.0219 1.2899 1.2899 1.4591 1.4591 3.4249 3.4249 11.5563 11.5563 11.9270 11.9270 12.2311 12.2311 21.4501 21.4501 21.4775 21.4775 23.8363 23.8363 24.7470 24.7470 k = 0.2363 0.2363 0.2363 ( 1081 PWs) bands (ev): -14.5744 -14.5744 -1.9958 -1.9958 1.2703 1.2703 1.4389 1.4389 3.3837 3.3837 11.4762 11.4762 11.8354 11.8354 12.2344 12.2344 21.5305 21.5305 21.5570 21.5570 23.6242 23.6242 24.8540 24.8540 k = 0.2418 0.2418 0.2418 ( 1081 PWs) bands (ev): -14.5559 -14.5559 -1.9666 -1.9666 1.2510 1.2510 1.4192 1.4192 3.3382 3.3382 11.3936 11.3936 11.7434 11.7434 12.2409 12.2409 21.6074 21.6074 21.6333 21.6333 23.4165 23.4165 24.9677 24.9677 k = 0.2473 0.2473 0.2473 ( 1081 PWs) bands (ev): -14.5375 -14.5375 -1.9343 -1.9343 1.2322 1.2322 1.4000 1.4000 3.2887 3.2887 11.3092 11.3092 11.6510 11.6510 12.2492 12.2492 21.6814 21.6814 21.7071 21.7071 23.2152 23.2152 25.0873 25.0873 k = 0.2527 0.2527 0.2527 ( 1087 PWs) bands (ev): -14.5192 -14.5192 -1.8990 -1.8990 1.2139 1.2139 1.3812 1.3812 3.2356 3.2356 11.2234 11.2234 11.5584 11.5584 12.2578 12.2578 21.7529 21.7529 21.7787 21.7787 23.0217 23.0217 25.2113 25.2113 k = 0.2582 0.2582 0.2582 ( 1087 PWs) bands (ev): -14.5011 -14.5011 -1.8607 -1.8607 1.1961 1.1961 1.3630 1.3630 3.1792 3.1792 11.1365 11.1365 11.4656 11.4656 12.2658 12.2658 21.8226 21.8226 21.8489 21.8489 22.8373 22.8373 25.3396 25.3396 k = 0.2637 0.2637 0.2637 ( 1087 PWs) bands (ev): -14.4832 -14.4832 -1.8193 -1.8193 1.1789 1.1789 1.3454 1.3454 3.1198 3.1198 11.0488 11.0488 11.3727 11.3727 12.2718 12.2718 21.8910 21.8910 21.9182 21.9182 22.6634 22.6634 25.4709 25.4709 k = 0.2692 0.2692 0.2692 ( 1087 PWs) bands (ev): -14.4654 -14.4654 -1.7749 -1.7749 1.1621 1.1621 1.3283 1.3283 3.0577 3.0577 10.9606 10.9606 11.2799 11.2799 12.2747 12.2747 21.9586 21.9586 21.9868 21.9868 22.5011 22.5011 25.6041 25.6041 k = 0.2747 0.2747 0.2747 ( 1087 PWs) bands (ev): -14.4479 -14.4479 -1.7275 -1.7275 1.1460 1.1460 1.3118 1.3118 2.9934 2.9934 10.8721 10.8721 11.1872 11.1872 12.2734 12.2734 22.0258 22.0258 22.0554 22.0554 22.3513 22.3513 25.7385 25.7385 k = 0.2802 0.2802 0.2802 ( 1093 PWs) bands (ev): -14.4305 -14.4305 -1.6771 -1.6771 1.1304 1.1304 1.2959 1.2959 2.9271 2.9271 10.7834 10.7834 11.0948 11.0948 12.2668 12.2668 22.0929 22.0929 22.1241 22.1241 22.2151 22.2151 25.8732 25.8732 k = 0.2857 0.2857 0.2857 ( 1093 PWs) bands (ev): -14.4135 -14.4135 -1.6239 -1.6239 1.1154 1.1154 1.2805 1.2805 2.8592 2.8592 10.6948 10.6948 11.0028 11.0028 12.2542 12.2542 22.0921 22.0921 22.1616 22.1616 22.1933 22.1933 26.0075 26.0075 k = 0.2912 0.2912 0.2912 ( 1093 PWs) bands (ev): -14.3967 -14.3967 -1.5678 -1.5678 1.1010 1.1010 1.2658 1.2658 2.7899 2.7899 10.6065 10.6065 10.9112 10.9112 12.2345 12.2345 21.9858 21.9858 22.2294 22.2294 22.2633 22.2633 26.1408 26.1408 k = 0.2967 0.2967 0.2967 ( 1099 PWs) bands (ev): -14.3801 -14.3801 -1.5089 -1.5089 1.0872 1.0872 1.2517 1.2517 2.7196 2.7196 10.5184 10.5184 10.8202 10.8202 12.2072 12.2072 21.8946 21.8946 22.2985 22.2985 22.3343 22.3343 26.2722 26.2722 k = 0.3022 0.3022 0.3022 ( 1093 PWs) bands (ev): -14.3639 -14.3639 -1.4473 -1.4473 1.0740 1.0740 1.2382 1.2382 2.6486 2.6486 10.4309 10.4309 10.7300 10.7300 12.1716 12.1716 21.8197 21.8197 22.3689 22.3689 22.4066 22.4066 26.4014 26.4014 k = 0.3077 0.3077 0.3077 ( 1084 PWs) bands (ev): -14.3479 -14.3479 -1.3830 -1.3830 1.0614 1.0614 1.2254 1.2254 2.5771 2.5771 10.3441 10.3441 10.6407 10.6407 12.1272 12.1272 21.7611 21.7611 22.4406 22.4406 22.4802 22.4802 26.5279 26.5279 k = 0.3132 0.3132 0.3132 ( 1084 PWs) bands (ev): -14.3323 -14.3323 -1.3162 -1.3162 1.0494 1.0494 1.2132 1.2132 2.5054 2.5054 10.2579 10.2579 10.5522 10.5522 12.0738 12.0738 21.7191 21.7191 22.5136 22.5136 22.5553 22.5553 26.6511 26.6511 k = 0.3187 0.3187 0.3187 ( 1085 PWs) bands (ev): -14.3171 -14.3171 -1.2468 -1.2468 1.0380 1.0380 1.2016 1.2016 2.4336 2.4336 10.1727 10.1727 10.4648 10.4648 12.0113 12.0113 21.6935 21.6935 22.5882 22.5882 22.6318 22.6318 26.7707 26.7707 k = 0.3242 0.3242 0.3242 ( 1082 PWs) bands (ev): -14.3021 -14.3021 -1.1750 -1.1750 1.0272 1.0272 1.1906 1.1906 2.3621 2.3621 10.0885 10.0885 10.3786 10.3786 11.9396 11.9396 21.6847 21.6847 22.6643 22.6643 22.7099 22.7099 26.8865 26.8865 k = 0.3297 0.3297 0.3297 ( 1082 PWs) bands (ev): -14.2876 -14.2876 -1.1010 -1.1010 1.0170 1.0170 1.1802 1.1802 2.2911 2.2911 10.0054 10.0054 10.2936 10.2936 11.8590 11.8590 21.6917 21.6917 22.7420 22.7420 22.7897 22.7897 26.9982 26.9982 k = 0.3352 0.3352 0.3352 ( 1088 PWs) bands (ev): -14.2734 -14.2734 -1.0249 -1.0249 1.0073 1.0073 1.1703 1.1703 2.2207 2.2207 9.9235 9.9235 10.2101 10.2101 11.7699 11.7699 21.7143 21.7143 22.8211 22.8211 22.8708 22.8708 27.1055 27.1055 k = 0.3407 0.3407 0.3407 ( 1082 PWs) bands (ev): -14.2596 -14.2596 -0.9466 -0.9466 0.9982 0.9982 1.1612 1.1612 2.1511 2.1511 9.8431 9.8431 10.1281 10.1281 11.6726 11.6726 21.7519 21.7519 22.9021 22.9021 22.9538 22.9538 27.2086 27.2086 k = 0.3462 0.3462 0.3462 ( 1082 PWs) bands (ev): -14.2461 -14.2461 -0.8665 -0.8665 0.9897 0.9897 1.1525 1.1525 2.0826 2.0826 9.7641 9.7641 10.0477 10.0477 11.5678 11.5678 21.8039 21.8039 22.9847 22.9847 23.0383 23.0383 27.3072 27.3072 k = 0.3516 0.3516 0.3516 ( 1082 PWs) bands (ev): -14.2331 -14.2331 -0.7846 -0.7846 0.9817 0.9817 1.1445 1.1445 2.0153 2.0153 9.6866 9.6866 9.9691 9.9691 11.4561 11.4561 21.8695 21.8695 23.0688 23.0688 23.1243 23.1243 27.4014 27.4014 k = 0.3571 0.3571 0.3571 ( 1088 PWs) bands (ev): -14.2205 -14.2205 -0.7012 -0.7012 0.9742 0.9742 1.1370 1.1370 1.9493 1.9493 9.6109 9.6109 9.8922 9.8922 11.3383 11.3383 21.9478 21.9478 23.1542 23.1542 23.2117 23.2117 27.4911 27.4911 k = 0.3626 0.3626 0.3626 ( 1082 PWs) bands (ev): -14.2083 -14.2083 -0.6164 -0.6164 0.9672 0.9672 1.1300 1.1300 1.8849 1.8849 9.5370 9.5370 9.8174 9.8174 11.2151 11.2151 22.0380 22.0380 23.2412 23.2412 23.3005 23.3005 27.5764 27.5764 k = 0.3681 0.3681 0.3681 ( 1082 PWs) bands (ev): -14.1965 -14.1965 -0.5304 -0.5304 0.9607 0.9607 1.1236 1.1236 1.8220 1.8220 9.4649 9.4649 9.7445 9.7445 11.0874 11.0874 22.1392 22.1392 23.3293 23.3293 23.3904 23.3904 27.6573 27.6573 k = 0.3736 0.3736 0.3736 ( 1082 PWs) bands (ev): -14.1852 -14.1852 -0.4435 -0.4435 0.9547 0.9547 1.1177 1.1177 1.7610 1.7610 9.3947 9.3947 9.6738 9.6738 10.9560 10.9560 22.2504 22.2504 23.4186 23.4186 23.4815 23.4815 27.7339 27.7339 k = 0.3791 0.3791 0.3791 ( 1076 PWs) bands (ev): -14.1743 -14.1743 -0.3559 -0.3559 0.9491 0.9491 1.1122 1.1122 1.7020 1.7020 9.3267 9.3267 9.6054 9.6054 10.8217 10.8217 22.3706 22.3706 23.5091 23.5091 23.5737 23.5737 27.8063 27.8063 k = 0.3846 0.3846 0.3846 ( 1076 PWs) bands (ev): -14.1638 -14.1638 -0.2678 -0.2678 0.9440 0.9440 1.1072 1.1072 1.6449 1.6449 9.2607 9.2607 9.5393 9.5393 10.6855 10.6855 22.4989 22.4989 23.6002 23.6002 23.6664 23.6664 27.8744 27.8744 k = 0.3901 0.3901 0.3901 ( 1076 PWs) bands (ev): -14.1538 -14.1538 -0.1796 -0.1796 0.9392 0.9392 1.1027 1.1027 1.5900 1.5900 9.1969 9.1969 9.4755 9.4755 10.5482 10.5482 22.6344 22.6344 23.6919 23.6919 23.7597 23.7597 27.9385 27.9385 k = 0.3956 0.3956 0.3956 ( 1070 PWs) bands (ev): -14.1443 -14.1443 -0.0915 -0.0915 0.9348 0.9348 1.0986 1.0986 1.5373 1.5373 9.1354 9.1354 9.4144 9.4144 10.4107 10.4107 22.7763 22.7763 23.7840 23.7840 23.8534 23.8534 27.9986 27.9986 k = 0.4011 0.4011 0.4011 ( 1076 PWs) bands (ev): -14.1352 -14.1352 -0.0039 -0.0039 0.9307 0.9307 1.0948 1.0948 1.4870 1.4870 9.0762 9.0762 9.3557 9.3557 10.2737 10.2737 22.9230 22.9230 23.8762 23.8762 23.9470 23.9470 28.0548 28.0548 k = 0.4066 0.4066 0.4066 ( 1070 PWs) bands (ev): -14.1266 -14.1266 0.0828 0.0828 0.9270 0.9270 1.0914 1.0914 1.4392 1.4392 9.0193 9.0193 9.2998 9.2998 10.1382 10.1382 23.0742 23.0742 23.9683 23.9683 24.0406 24.0406 28.1072 28.1072 k = 0.4121 0.4121 0.4121 ( 1076 PWs) bands (ev): -14.1184 -14.1184 0.1682 0.1682 0.9236 0.9236 1.0884 1.0884 1.3938 1.3938 8.9648 8.9648 9.2466 9.2466 10.0051 10.0051 23.2281 23.2281 24.0601 24.0601 24.1337 24.1337 28.1557 28.1557 k = 0.4176 0.4176 0.4176 ( 1076 PWs) bands (ev): -14.1107 -14.1107 0.2518 0.2518 0.9205 0.9205 1.0857 1.0857 1.3511 1.3511 8.9128 8.9128 9.1963 9.1963 9.8751 9.8751 23.3846 23.3846 24.1510 24.1510 24.2258 24.2258 28.2005 28.2005 k = 0.4231 0.4231 0.4231 ( 1076 PWs) bands (ev): -14.1035 -14.1035 0.3333 0.3333 0.9177 0.9177 1.0833 1.0833 1.3112 1.3112 8.8631 8.8631 9.1488 9.1488 9.7492 9.7492 23.5423 23.5423 24.2408 24.2408 24.3167 24.3167 28.2415 28.2415 k = 0.4286 0.4286 0.4286 ( 1076 PWs) bands (ev): -14.0968 -14.0968 0.4119 0.4119 0.9154 0.9154 1.0812 1.0812 1.2741 1.2741 8.8157 8.8157 9.1043 9.1043 9.6283 9.6283 23.7000 23.7000 24.3291 24.3291 24.4059 24.4059 28.2787 28.2787 k = 0.4341 0.4341 0.4341 ( 1076 PWs) bands (ev): -14.0906 -14.0906 0.4872 0.4872 0.9134 0.9134 1.0794 1.0794 1.2399 1.2399 8.7708 8.7708 9.0629 9.0629 9.5131 9.5131 23.8565 23.8565 24.4153 24.4153 24.4929 24.4929 28.3120 28.3120 k = 0.4396 0.4396 0.4396 ( 1076 PWs) bands (ev): -14.0848 -14.0848 0.5583 0.5583 0.9122 0.9122 1.0778 1.0778 1.2087 1.2087 8.7281 8.7281 9.0245 9.0245 9.4046 9.4046 24.0103 24.0103 24.4991 24.4991 24.5771 24.5771 28.3414 28.3414 k = 0.4451 0.4451 0.4451 ( 1076 PWs) bands (ev): -14.0796 -14.0796 0.6244 0.6244 0.9119 0.9119 1.0764 1.0764 1.1805 1.1805 8.6877 8.6877 8.9893 8.9893 9.3036 9.3036 24.1601 24.1601 24.5799 24.5799 24.6580 24.6580 28.3664 28.3664 k = 0.4505 0.4505 0.4505 ( 1070 PWs) bands (ev): -14.0748 -14.0748 0.6843 0.6843 0.9134 0.9134 1.0752 1.0752 1.1555 1.1555 8.6496 8.6496 8.9573 8.9573 9.2109 9.2109 24.3043 24.3043 24.6573 24.6573 24.7349 24.7349 28.3869 28.3869 k = 0.4560 0.4560 0.4560 ( 1070 PWs) bands (ev): -14.0705 -14.0705 0.7362 0.7362 0.9176 0.9176 1.0742 1.0742 1.1335 1.1335 8.6137 8.6137 8.9285 8.9285 9.1273 9.1273 24.4406 24.4406 24.7305 24.7305 24.8069 24.8069 28.4022 28.4022 k = 0.4615 0.4615 0.4615 ( 1070 PWs) bands (ev): -14.0668 -14.0668 0.7777 0.7777 0.9266 0.9266 1.0734 1.0734 1.1146 1.1146 8.5802 8.5802 8.9030 8.9030 9.0534 9.0534 24.5670 24.5670 24.7995 24.7995 24.8733 24.8733 28.4115 28.4115 k = 0.4670 0.4670 0.4670 ( 1070 PWs) bands (ev): -14.0635 -14.0635 0.8069 0.8069 0.9416 0.9416 1.0726 1.0726 1.0990 1.0990 8.5492 8.5492 8.8808 8.8808 8.9897 8.9897 24.6806 24.6806 24.8641 24.8641 24.9332 24.9332 28.4144 28.4144 k = 0.4725 0.4725 0.4725 ( 1070 PWs) bands (ev): -14.0607 -14.0607 0.8243 0.8243 0.9618 0.9618 1.0721 1.0721 1.0866 1.0866 8.5213 8.5213 8.8620 8.8620 8.9363 8.9363 24.7779 24.7779 24.9249 24.9249 24.9859 24.9859 28.4105 28.4105 k = 0.4780 0.4780 0.4780 ( 1070 PWs) bands (ev): -14.0585 -14.0585 0.8334 0.8334 0.9829 0.9829 1.0716 1.0716 1.0775 1.0775 8.4970 8.4970 8.8466 8.8466 8.8933 8.8933 24.8556 24.8556 24.9821 24.9821 25.0304 25.0304 28.4011 28.4011 k = 0.4835 0.4835 0.4835 ( 1070 PWs) bands (ev): -14.0567 -14.0567 0.8378 0.8378 1.0009 1.0009 1.0713 1.0713 1.0720 1.0720 8.4770 8.4770 8.8345 8.8345 8.8604 8.8604 24.9125 24.9125 25.0340 25.0340 25.0659 25.0659 28.3886 28.3886 k = 0.4890 0.4890 0.4890 ( 1070 PWs) bands (ev): -14.0554 -14.0554 0.8399 0.8399 1.0132 1.0132 1.0701 1.0701 1.0710 1.0710 8.4621 8.4621 8.8259 8.8259 8.8373 8.8373 24.9503 24.9503 25.0761 25.0761 25.0919 25.0919 28.3764 28.3764 k = 0.4945 0.4945 0.4945 ( 1070 PWs) bands (ev): -14.0547 -14.0547 0.8407 0.8407 1.0195 1.0195 1.0704 1.0704 1.0709 1.0709 8.4528 8.4528 8.8208 8.8208 8.8236 8.8236 24.9719 24.9719 25.1035 25.1035 25.1077 25.1077 28.3677 28.3677 k = 0.5000 0.5000 0.5000 ( 1064 PWs) bands (ev): -14.0544 -14.0544 0.8409 0.8409 1.0214 1.0214 1.0709 1.0709 1.0709 1.0709 8.4497 8.4497 8.8190 8.8190 8.8190 8.8190 24.9791 24.9791 25.1132 25.1132 25.1132 25.1132 28.3646 28.3646 k = 0.5000 0.5000 0.5000 ( 1064 PWs) bands (ev): -14.0544 -14.0544 0.8409 0.8409 1.0214 1.0214 1.0709 1.0709 1.0709 1.0709 8.4497 8.4497 8.8190 8.8190 8.8190 8.8190 24.9791 24.9791 25.1132 25.1132 25.1132 25.1132 28.3646 28.3646 k = 0.4933 0.5000 0.4933 ( 1074 PWs) bands (ev): -14.0547 -14.0547 0.8407 0.8407 1.0196 1.0196 1.0701 1.0701 1.0711 1.0711 8.4528 8.4528 8.8209 8.8209 8.8233 8.8233 24.9719 24.9719 25.1036 25.1036 25.1076 25.1076 28.3676 28.3676 k = 0.4867 0.5000 0.4867 ( 1074 PWs) bands (ev): -14.0554 -14.0554 0.8399 0.8399 1.0136 1.0136 1.0688 1.0688 1.0719 1.0719 8.4619 8.4619 8.8264 8.8264 8.8363 8.8363 24.9507 24.9507 25.0769 25.0769 25.0920 25.0920 28.3762 28.3762 k = 0.4800 0.5000 0.4800 ( 1074 PWs) bands (ev): -14.0567 -14.0567 0.8381 0.8381 1.0024 1.0024 1.0683 1.0683 1.0736 1.0736 8.4767 8.4767 8.8357 8.8357 8.8581 8.8581 24.9136 24.9136 25.0357 25.0357 25.0662 25.0662 28.3883 28.3883 k = 0.4733 0.5000 0.4733 ( 1074 PWs) bands (ev): -14.0584 -14.0584 0.8342 0.8342 0.9859 0.9859 1.0691 1.0691 1.0768 1.0768 8.4967 8.4967 8.8487 8.8487 8.8889 8.8889 24.8578 24.8578 24.9849 24.9849 25.0307 25.0307 28.4012 28.4012 k = 0.4667 0.5000 0.4667 ( 1074 PWs) bands (ev): -14.0606 -14.0606 0.8264 0.8264 0.9661 0.9661 1.0708 1.0708 1.0821 1.0821 8.5212 8.5212 8.8656 8.8656 8.9289 8.9289 24.7819 24.7819 24.9285 24.9285 24.9861 24.9861 28.4124 28.4124 k = 0.4600 0.5000 0.4600 ( 1074 PWs) bands (ev): -14.0633 -14.0633 0.8116 0.8116 0.9465 0.9465 1.0732 1.0732 1.0898 1.0898 8.5494 8.5494 8.8864 8.8864 8.9785 8.9785 24.6870 24.6870 24.8681 24.8681 24.9331 24.9331 28.4198 28.4198 k = 0.4533 0.5000 0.4533 ( 1074 PWs) bands (ev): -14.0665 -14.0665 0.7864 0.7864 0.9308 0.9308 1.0762 1.0762 1.0998 1.0998 8.5808 8.5808 8.9113 8.9113 9.0375 9.0375 24.5765 24.5765 24.8033 24.8033 24.8722 24.8722 28.4225 28.4225 k = 0.4467 0.5000 0.4467 ( 1074 PWs) bands (ev): -14.0702 -14.0702 0.7494 0.7494 0.9210 0.9210 1.0800 1.0800 1.1118 1.1118 8.6147 8.6147 8.9403 8.9403 9.1060 9.1060 24.4535 24.4535 24.7337 24.7337 24.8044 24.8044 28.4203 28.4203 k = 0.4400 0.5000 0.4400 ( 1074 PWs) bands (ev): -14.0743 -14.0743 0.7019 0.7019 0.9160 0.9160 1.0848 1.0848 1.1259 1.1259 8.6505 8.6505 8.9734 8.9734 9.1838 9.1838 24.3208 24.3208 24.6591 24.6591 24.7303 24.7303 28.4136 28.4136 k = 0.4333 0.5000 0.4333 ( 1074 PWs) bands (ev): -14.0789 -14.0789 0.6462 0.6462 0.9139 0.9139 1.0908 1.0908 1.1420 1.1420 8.6880 8.6880 9.0107 9.0107 9.2705 9.2705 24.1804 24.1804 24.5797 24.5797 24.6506 24.6506 28.4029 28.4029 k = 0.4267 0.5000 0.4267 ( 1074 PWs) bands (ev): -14.0840 -14.0840 0.5838 0.5838 0.9136 0.9136 1.0982 1.0982 1.1600 1.1600 8.7269 8.7269 9.0521 9.0521 9.3657 9.3657 24.0343 24.0343 24.4960 24.4960 24.5660 24.5660 28.3888 28.3888 k = 0.4200 0.5000 0.4200 ( 1074 PWs) bands (ev): -14.0895 -14.0895 0.5160 0.5160 0.9142 0.9142 1.1070 1.1070 1.1800 1.1800 8.7671 8.7671 9.0975 9.0975 9.4689 9.4689 23.8838 23.8838 24.4084 24.4084 24.4772 24.4772 28.3716 28.3716 k = 0.4133 0.5000 0.4133 ( 1074 PWs) bands (ev): -14.0955 -14.0955 0.4436 0.4436 0.9153 0.9153 1.1173 1.1173 1.2019 1.2019 8.8086 8.8086 9.1467 9.1467 9.5793 9.5793 23.7303 23.7303 24.3174 24.3174 24.3847 24.3847 28.3516 28.3516 k = 0.4067 0.5000 0.4067 ( 1074 PWs) bands (ev): -14.1019 -14.1019 0.3673 0.3673 0.9167 0.9167 1.1290 1.1290 1.2258 1.2258 8.8513 8.8513 9.1994 9.1994 9.6966 9.6966 23.5749 23.5749 24.2234 24.2234 24.2892 24.2892 28.3291 28.3291 k = 0.4000 0.5000 0.4000 ( 1074 PWs) bands (ev): -14.1088 -14.1088 0.2877 0.2877 0.9183 0.9183 1.1423 1.1423 1.2516 1.2516 8.8954 8.8954 9.2554 9.2554 9.8201 9.8201 23.4186 23.4186 24.1269 24.1269 24.1910 24.1910 28.3042 28.3042 k = 0.3933 0.5000 0.3933 ( 1074 PWs) bands (ev): -14.1160 -14.1160 0.2052 0.2052 0.9202 0.9202 1.1570 1.1570 1.2793 1.2793 8.9409 8.9409 9.3143 9.3143 9.9491 9.9491 23.2623 23.2623 24.0284 24.0284 24.0907 24.0907 28.2770 28.2770 k = 0.3867 0.5000 0.3867 ( 1074 PWs) bands (ev): -14.1237 -14.1237 0.1202 0.1202 0.9223 0.9223 1.1731 1.1731 1.3089 1.3089 8.9879 8.9879 9.3757 9.3757 10.0832 10.0832 23.1069 23.1069 23.9283 23.9283 23.9887 23.9887 28.2477 28.2477 k = 0.3800 0.5000 0.3800 ( 1080 PWs) bands (ev): -14.1318 -14.1318 0.0332 0.0332 0.9248 0.9248 1.1905 1.1905 1.3404 1.3404 9.0365 9.0365 9.4392 9.4392 10.2217 10.2217 22.9530 22.9530 23.8268 23.8268 23.8854 23.8854 28.2163 28.2163 k = 0.3733 0.5000 0.3733 ( 1072 PWs) bands (ev): -14.1402 -14.1402 -0.0555 -0.0555 0.9279 0.9279 1.2092 1.2092 1.3738 1.3738 9.0867 9.0867 9.5044 9.5044 10.3641 10.3641 22.8016 22.8016 23.7247 23.7247 23.7813 23.7813 28.1829 28.1829 k = 0.3667 0.5000 0.3667 ( 1076 PWs) bands (ev): -14.1490 -14.1490 -0.1456 -0.1456 0.9316 0.9316 1.2291 1.2291 1.4090 1.4090 9.1387 9.1387 9.5708 9.5708 10.5099 10.5099 22.6531 22.6531 23.6220 23.6220 23.6765 23.6765 28.1477 28.1477 k = 0.3600 0.5000 0.3600 ( 1068 PWs) bands (ev): -14.1582 -14.1582 -0.2367 -0.2367 0.9361 0.9361 1.2501 1.2501 1.4461 1.4461 9.1925 9.1925 9.6380 9.6380 10.6586 10.6586 22.5085 22.5085 23.5191 23.5191 23.5717 23.5717 28.1108 28.1108 k = 0.3533 0.5000 0.3533 ( 1068 PWs) bands (ev): -14.1677 -14.1677 -0.3287 -0.3287 0.9414 0.9414 1.2721 1.2721 1.4848 1.4848 9.2481 9.2481 9.7055 9.7055 10.8096 10.8096 22.3680 22.3680 23.4162 23.4162 23.4671 23.4671 28.0722 28.0722 k = 0.3467 0.5000 0.3467 ( 1072 PWs) bands (ev): -14.1776 -14.1776 -0.4213 -0.4213 0.9476 0.9476 1.2951 1.2951 1.5253 1.5253 9.3055 9.3055 9.7728 9.7728 10.9623 10.9623 22.2324 22.2324 23.3133 23.3133 23.3632 23.3632 28.0321 28.0321 k = 0.3400 0.5000 0.3400 ( 1068 PWs) bands (ev): -14.1877 -14.1877 -0.5141 -0.5141 0.9550 0.9550 1.3190 1.3190 1.5676 1.5676 9.3647 9.3647 9.8395 9.8395 11.1164 11.1164 22.1025 22.1025 23.2106 23.2106 23.2608 23.2608 27.9907 27.9907 k = 0.3333 0.5000 0.3333 ( 1068 PWs) bands (ev): -14.1982 -14.1982 -0.6071 -0.6071 0.9635 0.9635 1.3438 1.3438 1.6114 1.6114 9.4258 9.4258 9.9052 9.9052 11.2711 11.2711 21.9786 21.9786 23.1078 23.1078 23.1606 23.1606 27.9479 27.9479 k = 0.3267 0.5000 0.3267 ( 1068 PWs) bands (ev): -14.2089 -14.2089 -0.7000 -0.7000 0.9733 0.9733 1.3695 1.3695 1.6569 1.6569 9.4886 9.4886 9.9692 9.9692 11.4261 11.4261 21.8614 21.8614 23.0048 23.0048 23.0634 23.0634 27.9040 27.9040 k = 0.3200 0.5000 0.3200 ( 1080 PWs) bands (ev): -14.2200 -14.2200 -0.7927 -0.7927 0.9843 0.9843 1.3959 1.3959 1.7039 1.7039 9.5532 9.5532 10.0312 10.0312 11.5808 11.5808 21.7513 21.7513 22.9014 22.9014 22.9698 22.9698 27.8590 27.8590 k = 0.3133 0.5000 0.3133 ( 1080 PWs) bands (ev): -14.2312 -14.2312 -0.8850 -0.8850 0.9968 0.9968 1.4230 1.4230 1.7525 1.7525 9.6195 9.6195 10.0908 10.0908 11.7345 11.7345 21.6493 21.6493 22.7979 22.7979 22.8806 22.8806 27.8131 27.8131 k = 0.3067 0.5000 0.3067 ( 1080 PWs) bands (ev): -14.2427 -14.2427 -0.9766 -0.9766 1.0107 1.0107 1.4509 1.4509 1.8025 1.8025 9.6873 9.6873 10.1476 10.1476 11.8869 11.8869 21.5558 21.5558 22.6945 22.6945 22.7960 22.7960 27.7662 27.7662 k = 0.3000 0.5000 0.3000 ( 1080 PWs) bands (ev): -14.2544 -14.2544 -1.0675 -1.0675 1.0261 1.0261 1.4794 1.4794 1.8540 1.8540 9.7565 9.7565 10.2011 10.2011 12.0372 12.0372 21.4712 21.4712 22.5912 22.5912 22.7165 22.7165 27.7185 27.7185 k = 0.2933 0.5000 0.2933 ( 1080 PWs) bands (ev): -14.2662 -14.2662 -1.1576 -1.1576 1.0431 1.0431 1.5084 1.5084 1.9068 1.9068 9.8269 9.8269 10.2512 10.2512 12.1849 12.1849 21.3962 21.3962 22.4885 22.4885 22.6426 22.6426 27.6698 27.6698 k = 0.2867 0.5000 0.2867 ( 1080 PWs) bands (ev): -14.2782 -14.2782 -1.2468 -1.2468 1.0616 1.0616 1.5380 1.5380 1.9610 1.9610 9.8980 9.8980 10.2977 10.2977 12.3294 12.3294 21.3311 21.3311 22.3863 22.3863 22.5747 22.5747 27.6202 27.6202 k = 0.2800 0.5000 0.2800 ( 1086 PWs) bands (ev): -14.2904 -14.2904 -1.3348 -1.3348 1.0818 1.0818 1.5681 1.5681 2.0163 2.0163 9.9693 9.9693 10.3407 10.3407 12.4701 12.4701 21.2763 21.2763 22.2849 22.2849 22.5133 22.5133 27.5692 27.5692 k = 0.2733 0.5000 0.2733 ( 1086 PWs) bands (ev): -14.3027 -14.3027 -1.4217 -1.4217 1.1036 1.1036 1.5987 1.5987 2.0729 2.0729 10.0399 10.0399 10.3808 10.3808 12.6065 12.6065 21.2325 21.2325 22.1845 22.1845 22.4590 22.4590 27.5166 27.5166 k = 0.2667 0.5000 0.2667 ( 1082 PWs) bands (ev): -14.3151 -14.3151 -1.5072 -1.5072 1.1269 1.1269 1.6297 1.6297 2.1307 2.1307 10.1084 10.1084 10.4191 10.4191 12.7378 12.7378 21.2001 21.2001 22.0851 22.0851 22.4125 22.4125 27.4616 27.4616 k = 0.2600 0.5000 0.2600 ( 1082 PWs) bands (ev): -14.3276 -14.3276 -1.5915 -1.5915 1.1520 1.1520 1.6610 1.6610 2.1895 2.1895 10.1722 10.1722 10.4576 10.4576 12.8634 12.8634 21.1789 21.1789 21.9868 21.9868 22.3742 22.3742 27.4025 27.4025 k = 0.2533 0.5000 0.2533 ( 1078 PWs) bands (ev): -14.3401 -14.3401 -1.6743 -1.6743 1.1788 1.1788 1.6926 1.6926 2.2492 2.2492 10.2277 10.2277 10.4998 10.4998 12.9829 12.9829 21.1696 21.1696 21.8898 21.8898 22.3449 22.3449 27.3372 27.3372 k = 0.2467 0.5000 0.2467 ( 1078 PWs) bands (ev): -14.3527 -14.3527 -1.7555 -1.7555 1.2071 1.2071 1.7244 1.7244 2.3099 2.3099 10.2708 10.2708 10.5495 10.5495 13.0956 13.0956 21.1722 21.1722 21.7941 21.7941 22.3248 22.3248 27.2626 27.2626 k = 0.2400 0.5000 0.2400 ( 1078 PWs) bands (ev): -14.3652 -14.3652 -1.8352 -1.8352 1.2370 1.2370 1.7565 1.7565 2.3715 2.3715 10.2988 10.2988 10.6092 10.6092 13.2010 13.2010 21.1868 21.1868 21.6997 21.6997 22.3146 22.3146 27.1758 27.1758 k = 0.2333 0.5000 0.2333 ( 1086 PWs) bands (ev): -14.3778 -14.3778 -1.9133 -1.9133 1.2684 1.2684 1.7886 1.7886 2.4337 2.4337 10.3120 10.3120 10.6786 10.6786 13.2986 13.2986 21.2133 21.2133 21.6067 21.6067 22.3145 22.3145 27.0744 27.0744 k = 0.2267 0.5000 0.2267 ( 1084 PWs) bands (ev): -14.3904 -14.3904 -1.9896 -1.9896 1.3015 1.3015 1.8209 1.8209 2.4967 2.4967 10.3124 10.3124 10.7555 10.7555 13.3881 13.3881 21.2521 21.2521 21.5154 21.5154 22.3255 22.3255 26.9573 26.9573 k = 0.2200 0.5000 0.2200 ( 1088 PWs) bands (ev): -14.4029 -14.4029 -2.0642 -2.0642 1.3360 1.3360 1.8532 1.8532 2.5602 2.5602 10.3021 10.3021 10.8379 10.8379 13.4692 13.4692 21.3027 21.3027 21.4258 21.4258 22.3474 22.3474 26.8238 26.8238 k = 0.2133 0.5000 0.2133 ( 1088 PWs) bands (ev): -14.4153 -14.4153 -2.1369 -2.1369 1.3720 1.3720 1.8854 1.8854 2.6241 2.6241 10.2828 10.2828 10.9243 10.9243 13.5415 13.5415 21.3366 21.3366 21.3663 21.3663 22.3806 22.3806 26.6742 26.6742 k = 0.2067 0.5000 0.2067 ( 1088 PWs) bands (ev): -14.4276 -14.4276 -2.2078 -2.2078 1.4093 1.4093 1.9176 1.9176 2.6885 2.6885 10.2556 10.2556 11.0136 11.0136 13.6049 13.6049 21.2510 21.2510 21.4398 21.4398 22.4253 22.4253 26.5099 26.5099 k = 0.2000 0.5000 0.2000 ( 1084 PWs) bands (ev): -14.4397 -14.4397 -2.2768 -2.2768 1.4480 1.4480 1.9497 1.9497 2.7531 2.7531 10.2214 10.2214 11.1052 11.1052 13.6595 13.6595 21.1666 21.1666 21.5252 21.5252 22.4815 22.4815 26.3331 26.3331 k = 0.1933 0.5000 0.1933 ( 1094 PWs) bands (ev): -14.4518 -14.4518 -2.3438 -2.3438 1.4878 1.4878 1.9816 1.9816 2.8178 2.8178 10.1808 10.1808 11.1984 11.1984 13.7051 13.7051 21.0839 21.0839 21.6214 21.6214 22.5490 22.5490 26.1456 26.1456 k = 0.1867 0.5000 0.1867 ( 1090 PWs) bands (ev): -14.4636 -14.4636 -2.4088 -2.4088 1.5288 1.5288 2.0132 2.0132 2.8826 2.8826 10.1345 10.1345 11.2930 11.2930 13.7422 13.7422 21.0032 21.0032 21.7286 21.7286 22.6278 22.6278 25.9514 25.9514 k = 0.1800 0.5000 0.1800 ( 1090 PWs) bands (ev): -14.4753 -14.4753 -2.4718 -2.4718 1.5708 1.5708 2.0445 2.0445 2.9473 2.9473 10.0832 10.0832 11.3886 11.3886 13.7708 13.7708 20.9246 20.9246 21.8458 21.8458 22.7175 22.7175 25.7519 25.7519 k = 0.1733 0.5000 0.1733 ( 1090 PWs) bands (ev): -14.4867 -14.4867 -2.5328 -2.5328 1.6138 1.6138 2.0755 2.0755 3.0118 3.0118 10.0272 10.0272 11.4849 11.4849 13.7913 13.7913 20.8481 20.8481 21.9728 21.9728 22.8177 22.8177 25.5494 25.5494 k = 0.1667 0.5000 0.1667 ( 1090 PWs) bands (ev): -14.4980 -14.4980 -2.5917 -2.5917 1.6574 1.6574 2.1061 2.1061 3.0759 3.0759 9.9673 9.9673 11.5818 11.5818 13.8043 13.8043 20.7738 20.7738 22.1091 22.1091 22.9280 22.9280 25.3457 25.3457 k = 0.1600 0.5000 0.1600 ( 1090 PWs) bands (ev): -14.5089 -14.5089 -2.6484 -2.6484 1.7018 1.7018 2.1362 2.1362 3.1395 3.1395 9.9039 9.9039 11.6788 11.6788 13.8101 13.8101 20.7016 20.7016 22.2542 22.2542 23.0478 23.0478 25.1422 25.1422 k = 0.1533 0.5000 0.1533 ( 1090 PWs) bands (ev): -14.5196 -14.5196 -2.7030 -2.7030 1.7466 1.7466 2.1659 2.1659 3.2024 3.2024 9.8376 9.8376 11.7759 11.7759 13.8095 13.8095 20.6318 20.6318 22.4076 22.4076 23.1764 23.1764 24.9401 24.9401 k = 0.1467 0.5000 0.1467 ( 1092 PWs) bands (ev): -14.5300 -14.5300 -2.7555 -2.7555 1.7917 1.7917 2.1950 2.1950 3.2646 3.2646 9.7690 9.7690 11.8726 11.8726 13.8029 13.8029 20.5643 20.5643 22.5686 22.5686 23.3130 23.3130 24.7403 24.7403 k = 0.1400 0.5000 0.1400 ( 1092 PWs) bands (ev): -14.5401 -14.5401 -2.8057 -2.8057 1.8370 1.8370 2.2234 2.2234 3.3258 3.3258 9.6985 9.6985 11.9687 11.9687 13.7910 13.7910 20.4993 20.4993 22.7369 22.7369 23.4572 23.4572 24.5434 24.5434 k = 0.1333 0.5000 0.1333 ( 1092 PWs) bands (ev): -14.5499 -14.5499 -2.8538 -2.8538 1.8822 1.8822 2.2513 2.2513 3.3858 3.3858 9.6267 9.6267 12.0639 12.0639 13.7746 13.7746 20.4367 20.4367 22.9119 22.9119 23.6078 23.6078 24.3508 24.3508 k = 0.1267 0.5000 0.1267 ( 1088 PWs) bands (ev): -14.5592 -14.5592 -2.8996 -2.8996 1.9272 1.9272 2.2786 2.2786 3.4445 3.4445 9.5542 9.5542 12.1580 12.1580 13.7543 13.7543 20.3769 20.3769 23.0930 23.0930 23.7640 23.7640 24.1633 24.1633 k = 0.1200 0.5000 0.1200 ( 1088 PWs) bands (ev): -14.5683 -14.5683 -2.9431 -2.9431 1.9716 1.9716 2.3051 2.3051 3.5018 3.5018 9.4814 9.4814 12.2504 12.2504 13.7309 13.7309 20.3196 20.3196 23.2795 23.2795 23.9197 23.9197 23.9861 23.9861 k = 0.1133 0.5000 0.1133 ( 1088 PWs) bands (ev): -14.5769 -14.5769 -2.9844 -2.9844 2.0154 2.0154 2.3309 2.3309 3.5574 3.5574 9.4088 9.4088 12.3409 12.3409 13.7049 13.7049 20.2649 20.2649 23.4706 23.4706 23.8009 23.8009 24.0935 24.0935 k = 0.1067 0.5000 0.1067 ( 1100 PWs) bands (ev): -14.5852 -14.5852 -3.0235 -3.0235 2.0580 2.0580 2.3560 2.3560 3.6111 3.6111 9.3371 9.3371 12.4290 12.4290 13.6772 13.6772 20.2130 20.2130 23.6236 23.6236 23.6729 23.6729 24.2614 24.2614 k = 0.1000 0.5000 0.1000 ( 1104 PWs) bands (ev): -14.5930 -14.5930 -3.0602 -3.0602 2.0994 2.0994 2.3803 2.3803 3.6629 3.6629 9.2666 9.2666 12.5143 12.5143 13.6484 13.6484 20.1638 20.1638 23.4644 23.4644 23.8669 23.8669 24.4320 24.4320 k = 0.0933 0.5000 0.0933 ( 1096 PWs) bands (ev): -14.6003 -14.6003 -3.0946 -3.0946 2.1394 2.1394 2.4040 2.4040 3.7124 3.7124 9.1979 9.1979 12.5963 12.5963 13.6192 13.6192 20.1177 20.1177 23.3080 23.3080 24.0689 24.0689 24.6043 24.6043 k = 0.0867 0.5000 0.0867 ( 1096 PWs) bands (ev): -14.6073 -14.6073 -3.1267 -3.1267 2.1774 2.1774 2.4269 2.4269 3.7596 3.7596 9.1314 9.1314 12.6744 12.6744 13.5904 13.5904 20.0744 20.0744 23.1587 23.1587 24.2730 24.2730 24.7767 24.7767 k = 0.0800 0.5000 0.0800 ( 1096 PWs) bands (ev): -14.6138 -14.6138 -3.1564 -3.1564 2.2133 2.2133 2.4490 2.4490 3.8041 3.8041 9.0676 9.0676 12.7481 12.7481 13.5626 13.5626 20.0341 20.0341 23.0178 23.0178 24.4782 24.4782 24.9485 24.9485 k = 0.0733 0.5000 0.0733 ( 1096 PWs) bands (ev): -14.6198 -14.6198 -3.1838 -3.1838 2.2468 2.2468 2.4704 2.4704 3.8459 3.8459 9.0070 9.0070 12.8165 12.8165 13.5367 13.5367 19.9968 19.9968 22.8856 22.8856 24.6835 24.6835 25.1185 25.1185 k = 0.0667 0.5000 0.0667 ( 1096 PWs) bands (ev): -14.6253 -14.6253 -3.2089 -3.2089 2.2776 2.2776 2.4909 2.4909 3.8848 3.8848 8.9499 8.9499 12.8791 12.8791 13.5134 13.5134 19.9626 19.9626 22.7627 22.7627 24.8877 24.8877 25.2858 25.2858 k = 0.0600 0.5000 0.0600 ( 1096 PWs) bands (ev): -14.6303 -14.6303 -3.2316 -3.2316 2.3056 2.3056 2.5104 2.5104 3.9206 3.9206 8.8969 8.8969 12.9349 12.9349 13.4934 13.4934 19.9315 19.9315 22.6496 22.6496 25.0893 25.0893 25.4492 25.4492 k = 0.0533 0.5000 0.0533 ( 1104 PWs) bands (ev): -14.6348 -14.6348 -3.2519 -3.2519 2.3306 2.3306 2.5288 2.5288 3.9530 3.9530 8.8483 8.8483 12.9833 12.9833 13.4775 13.4775 19.9035 19.9035 22.5465 22.5465 25.2864 25.2864 25.6073 25.6073 k = 0.0467 0.5000 0.0467 ( 1104 PWs) bands (ev): -14.6389 -14.6389 -3.2699 -3.2699 2.3525 2.3525 2.5460 2.5460 3.9821 3.9821 8.8044 8.8044 13.0235 13.0235 13.4663 13.4663 19.8788 19.8788 22.4545 22.4545 25.4771 25.4771 25.7593 25.7593 k = 0.0400 0.5000 0.0400 ( 1104 PWs) bands (ev): -14.6423 -14.6423 -3.2854 -3.2854 2.3713 2.3713 2.5616 2.5616 4.0076 4.0076 8.7657 8.7657 13.0554 13.0554 13.4600 13.4600 19.8573 19.8573 22.3737 22.3737 25.6584 25.6584 25.9034 25.9034 k = 0.0333 0.5000 0.0333 ( 1104 PWs) bands (ev): -14.6453 -14.6453 -3.2986 -3.2986 2.3870 2.3870 2.5755 2.5755 4.0293 4.0293 8.7323 8.7323 13.0791 13.0791 13.4581 13.4581 19.8391 19.8391 22.3047 22.3047 25.8264 25.8264 26.0380 26.0380 k = 0.0267 0.5000 0.0267 ( 1108 PWs) bands (ev): -14.6478 -14.6478 -3.3094 -3.3094 2.3997 2.3997 2.5873 2.5873 4.0473 4.0473 8.7047 8.7047 13.0956 13.0956 13.4596 13.4596 19.8241 19.8241 22.2473 22.2473 25.9763 25.9763 26.1604 26.1604 k = 0.0200 0.5000 0.0200 ( 1108 PWs) bands (ev): -14.6496 -14.6496 -3.3178 -3.3178 2.4095 2.4095 2.5967 2.5967 4.0614 4.0614 8.6829 8.6829 13.1063 13.1063 13.4631 13.4631 19.8124 19.8124 22.2025 22.2025 26.1018 26.1018 26.2672 26.2672 k = 0.0133 0.5000 0.0133 ( 1108 PWs) bands (ev): -14.6510 -14.6510 -3.3238 -3.3238 2.4164 2.4164 2.6037 2.6037 4.0715 4.0715 8.6673 8.6673 13.1126 13.1126 13.4669 13.4669 19.8040 19.8040 22.1703 22.1703 26.1948 26.1948 26.3502 26.3502 k = 0.0067 0.5000 0.0067 ( 1108 PWs) bands (ev): -14.6518 -14.6518 -3.3274 -3.3274 2.4205 2.4205 2.6079 2.6079 4.0776 4.0776 8.6578 8.6578 13.1159 13.1159 13.4698 13.4698 19.7990 19.7990 22.1509 22.1509 26.2491 26.2491 26.3862 26.3862 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -14.6521 -14.6521 -3.3286 -3.3286 2.4219 2.4219 2.6093 2.6093 4.0797 4.0797 8.6546 8.6546 13.1169 13.1169 13.4708 13.4708 19.7974 19.7974 22.1444 22.1444 26.2658 26.2658 26.3930 26.3930 k = 0.5000 0.5000-0.0000 ( 1092 PWs) bands (ev): -14.3245 -14.3245 -0.3944 -0.3944 -0.0110 -0.0110 0.0922 0.0922 2.7689 2.7689 11.6203 11.6203 11.8522 11.8522 14.8680 14.8680 18.5735 18.5735 21.4294 21.4294 21.4323 21.4323 21.5566 21.5566 k = 0.5000 0.5000 0.0094 ( 1092 PWs) bands (ev): -14.3243 -14.3243 -0.3935 -0.3935 -0.0103 -0.0103 0.0929 0.0929 2.7671 2.7671 11.6172 11.6172 11.8491 11.8491 14.8580 14.8580 18.5777 18.5777 21.4324 21.4324 21.4353 21.4353 21.5684 21.5684 k = 0.5000 0.5000 0.0189 ( 1088 PWs) bands (ev): -14.3236 -14.3236 -0.3906 -0.3906 -0.0083 -0.0083 0.0950 0.0950 2.7618 2.7618 11.6078 11.6078 11.8398 11.8398 14.8283 14.8283 18.5906 18.5906 21.4415 21.4415 21.4444 21.4444 21.6036 21.6036 k = 0.5000 0.5000 0.0283 ( 1084 PWs) bands (ev): -14.3225 -14.3225 -0.3858 -0.3858 -0.0049 -0.0049 0.0986 0.0986 2.7529 2.7529 11.5923 11.5923 11.8243 11.8243 14.7794 14.7794 18.6121 18.6121 21.4566 21.4566 21.4595 21.4595 21.6614 21.6614 k = 0.5000 0.5000 0.0377 ( 1084 PWs) bands (ev): -14.3209 -14.3209 -0.3792 -0.3792 -0.0002 -0.0002 0.1035 0.1035 2.7404 2.7404 11.5708 11.5708 11.8027 11.8027 14.7125 14.7125 18.6419 18.6419 21.4774 21.4774 21.4802 21.4802 21.7408 21.7408 k = 0.5000 0.5000 0.0472 ( 1084 PWs) bands (ev): -14.3189 -14.3189 -0.3707 -0.3707 0.0058 0.0058 0.1098 0.1098 2.7245 2.7245 11.5433 11.5433 11.7753 11.7753 14.6289 14.6289 18.6802 18.6802 21.5039 21.5039 21.5066 21.5066 21.8404 21.8404 k = 0.5000 0.5000 0.0566 ( 1076 PWs) bands (ev): -14.3164 -14.3164 -0.3603 -0.3603 0.0132 0.0132 0.1175 0.1175 2.7053 2.7053 11.5100 11.5100 11.7421 11.7421 14.5300 14.5300 18.7270 18.7270 21.5360 21.5360 21.5387 21.5387 21.9588 21.9588 k = 0.5000 0.5000 0.0660 ( 1076 PWs) bands (ev): -14.3135 -14.3135 -0.3481 -0.3481 0.0218 0.0218 0.1266 0.1266 2.6828 2.6828 11.4712 11.4712 11.7033 11.7033 14.4175 14.4175 18.7818 18.7818 21.5736 21.5736 21.5761 21.5761 22.0940 22.0940 k = 0.5000 0.5000 0.0755 ( 1076 PWs) bands (ev): -14.3102 -14.3102 -0.3340 -0.3340 0.0317 0.0317 0.1370 0.1370 2.6572 2.6572 11.4270 11.4270 11.6592 11.6592 14.2931 14.2931 18.8446 18.8446 21.6163 21.6163 21.6188 21.6188 22.2443 22.2443 k = 0.5000 0.5000 0.0849 ( 1076 PWs) bands (ev): -14.3065 -14.3065 -0.3182 -0.3182 0.0428 0.0428 0.1487 0.1487 2.6286 2.6286 11.3777 11.3777 11.6100 11.6100 14.1582 14.1582 18.9153 18.9153 21.6641 21.6641 21.6665 21.6665 22.4080 22.4080 k = 0.5000 0.5000 0.0943 ( 1076 PWs) bands (ev): -14.3024 -14.3024 -0.3005 -0.3005 0.0552 0.0552 0.1618 0.1618 2.5971 2.5971 11.3235 11.3235 11.5561 11.5561 14.0145 14.0145 18.9937 18.9937 21.7167 21.7167 21.7190 21.7190 22.5836 22.5836 k = 0.5000 0.5000 0.1038 ( 1076 PWs) bands (ev): -14.2979 -14.2979 -0.2811 -0.2811 0.0688 0.0688 0.1761 0.1761 2.5630 2.5630 11.2647 11.2647 11.4976 11.4976 13.8633 13.8633 19.0797 19.0797 21.7738 21.7738 21.7760 21.7760 22.7694 22.7694 k = 0.5000 0.5000 0.1132 ( 1076 PWs) bands (ev): -14.2930 -14.2930 -0.2599 -0.2599 0.0836 0.0836 0.1916 0.1916 2.5263 2.5263 11.2017 11.2017 11.4349 11.4349 13.7059 13.7059 19.1730 19.1730 21.8352 21.8352 21.8374 21.8374 22.9639 22.9639 k = 0.5000 0.5000 0.1226 ( 1068 PWs) bands (ev): -14.2878 -14.2878 -0.2371 -0.2371 0.0995 0.0995 0.2084 0.2084 2.4873 2.4873 11.1347 11.1347 11.3683 11.3683 13.5434 13.5434 19.2735 19.2735 21.9008 21.9008 21.9030 21.9030 23.1659 23.1659 k = 0.5000 0.5000 0.1321 ( 1068 PWs) bands (ev): -14.2822 -14.2822 -0.2126 -0.2126 0.1166 0.1166 0.2264 0.2264 2.4461 2.4461 11.0641 11.0641 11.2981 11.2981 13.3769 13.3769 19.3808 19.3808 21.9700 21.9700 21.9723 21.9723 23.3740 23.3740 k = 0.5000 0.5000 0.1415 ( 1084 PWs) bands (ev): -14.2763 -14.2763 -0.1865 -0.1865 0.1346 0.1346 0.2454 0.2454 2.4028 2.4028 10.9900 10.9900 11.2246 11.2246 13.2072 13.2072 19.4947 19.4947 22.0425 22.0425 22.0449 22.0449 23.5870 23.5870 k = 0.5000 0.5000 0.1509 ( 1084 PWs) bands (ev): -14.2701 -14.2701 -0.1588 -0.1588 0.1537 0.1537 0.2656 0.2656 2.3578 2.3578 10.9130 10.9130 11.1482 11.1482 13.0352 13.0352 19.6152 19.6152 22.1185 22.1185 22.1211 22.1211 23.8039 23.8039 k = 0.5000 0.5000 0.1604 ( 1092 PWs) bands (ev): -14.2637 -14.2637 -0.1296 -0.1296 0.1738 0.1738 0.2869 0.2869 2.3111 2.3111 10.8333 10.8333 11.0692 11.0692 12.8617 12.8617 19.7418 19.7418 22.1974 22.1974 22.2002 22.2002 24.0233 24.0233 k = 0.5000 0.5000 0.1698 ( 1092 PWs) bands (ev): -14.2570 -14.2570 -0.0989 -0.0989 0.1949 0.1949 0.3091 0.3091 2.2632 2.2632 10.7511 10.7511 10.9880 10.9880 12.6872 12.6872 19.8743 19.8743 22.2792 22.2792 22.2824 22.2824 24.2447 24.2447 k = 0.5000 0.5000 0.1792 ( 1092 PWs) bands (ev): -14.2500 -14.2500 -0.0668 -0.0668 0.2168 0.2168 0.3324 0.3324 2.2140 2.2140 10.6670 10.6670 10.9048 10.9048 12.5124 12.5124 20.0125 20.0125 22.3636 22.3636 22.3672 22.3672 24.4669 24.4669 k = 0.5000 0.5000 0.1887 ( 1084 PWs) bands (ev): -14.2428 -14.2428 -0.0334 -0.0334 0.2395 0.2395 0.3565 0.3565 2.1640 2.1640 10.5810 10.5810 10.8200 10.8200 12.3378 12.3378 20.1561 20.1561 22.4503 22.4503 22.4544 22.4544 24.6892 24.6892 k = 0.5000 0.5000 0.1981 ( 1076 PWs) bands (ev): -14.2354 -14.2354 0.0014 0.0014 0.2631 0.2631 0.3815 0.3815 2.1131 2.1131 10.4936 10.4936 10.7339 10.7339 12.1638 12.1638 20.3048 20.3048 22.5393 22.5393 22.5440 22.5440 24.9103 24.9103 k = 0.5000 0.5000 0.2075 ( 1076 PWs) bands (ev): -14.2278 -14.2278 0.0373 0.0373 0.2873 0.2873 0.4072 0.4072 2.0617 2.0617 10.4050 10.4050 10.6467 10.6467 11.9909 11.9909 20.4582 20.4582 22.6299 22.6299 22.6354 22.6354 25.1294 25.1294 k = 0.5000 0.5000 0.2170 ( 1076 PWs) bands (ev): -14.2201 -14.2201 0.0743 0.0743 0.3121 0.3121 0.4337 0.4337 2.0098 2.0098 10.3156 10.3156 10.5588 10.5588 11.8196 11.8196 20.6162 20.6162 22.7222 22.7222 22.7285 22.7285 25.3459 25.3459 k = 0.5000 0.5000 0.2264 ( 1076 PWs) bands (ev): -14.2123 -14.2123 0.1123 0.1123 0.3375 0.3375 0.4607 0.4607 1.9577 1.9577 10.2256 10.2256 10.4705 10.4705 11.6501 11.6501 20.7783 20.7783 22.8160 22.8160 22.8232 22.8232 25.5587 25.5587 k = 0.5000 0.5000 0.2358 ( 1084 PWs) bands (ev): -14.2044 -14.2044 0.1513 0.1513 0.3632 0.3632 0.4883 0.4883 1.9056 1.9056 10.1353 10.1353 10.3821 10.3821 11.4828 11.4828 20.9443 20.9443 22.9107 22.9107 22.9189 22.9189 25.7672 25.7672 k = 0.5000 0.5000 0.2453 ( 1084 PWs) bands (ev): -14.1965 -14.1965 0.1911 0.1911 0.3895 0.3895 0.5164 0.5164 1.8537 1.8537 10.0450 10.0450 10.2938 10.2938 11.3181 11.3181 21.1139 21.1139 23.0067 23.0067 23.0162 23.0162 25.9705 25.9705 k = 0.5000 0.5000 0.2547 ( 1084 PWs) bands (ev): -14.1885 -14.1885 0.2317 0.2317 0.4160 0.4160 0.5449 0.5449 1.8022 1.8022 9.9549 9.9549 10.2060 10.2060 11.1563 11.1563 21.2867 21.2867 23.1037 23.1037 23.1144 23.1144 26.1681 26.1681 k = 0.5000 0.5000 0.2642 ( 1084 PWs) bands (ev): -14.1805 -14.1805 0.2728 0.2728 0.4427 0.4427 0.5737 0.5737 1.7512 1.7512 9.8653 9.8653 10.1188 10.1188 10.9976 10.9976 21.4624 21.4624 23.2013 23.2013 23.2135 23.2135 26.3592 26.3592 k = 0.5000 0.5000 0.2736 ( 1076 PWs) bands (ev): -14.1725 -14.1725 0.3145 0.3145 0.4696 0.4696 0.6027 0.6027 1.7010 1.7010 9.7764 9.7764 10.0327 10.0327 10.8425 10.8425 21.6407 21.6407 23.2995 23.2995 23.3133 23.3133 26.5431 26.5431 k = 0.5000 0.5000 0.2830 ( 1076 PWs) bands (ev): -14.1645 -14.1645 0.3565 0.3565 0.4965 0.4965 0.6318 0.6318 1.6517 1.6517 9.6886 9.6886 9.9477 9.9477 10.6910 10.6910 21.8211 21.8211 23.3980 23.3980 23.4135 23.4135 26.7195 26.7195 k = 0.5000 0.5000 0.2925 ( 1084 PWs) bands (ev): -14.1567 -14.1567 0.3987 0.3987 0.5231 0.5231 0.6608 0.6608 1.6033 1.6033 9.6019 9.6019 9.8642 9.8642 10.5436 10.5436 22.0032 22.0032 23.4961 23.4961 23.5136 23.5136 26.8877 26.8877 k = 0.5000 0.5000 0.3019 ( 1084 PWs) bands (ev): -14.1489 -14.1489 0.4410 0.4410 0.5497 0.5497 0.6898 0.6898 1.5562 1.5562 9.5167 9.5167 9.7824 9.7824 10.4005 10.4005 22.1868 22.1868 23.5946 23.5946 23.6141 23.6141 27.0476 27.0476 k = 0.5000 0.5000 0.3113 ( 1072 PWs) bands (ev): -14.1413 -14.1413 0.4833 0.4833 0.5759 0.5759 0.7187 0.7187 1.5106 1.5106 9.4332 9.4332 9.7025 9.7025 10.2620 10.2620 22.3713 22.3713 23.6930 23.6930 23.7148 23.7148 27.1988 27.1988 k = 0.5000 0.5000 0.3208 ( 1072 PWs) bands (ev): -14.1339 -14.1339 0.5252 0.5252 0.6016 0.6016 0.7471 0.7471 1.4665 1.4665 9.3516 9.3516 9.6248 9.6248 10.1284 10.1284 22.5563 22.5563 23.7907 23.7907 23.8148 23.8148 27.3411 27.3411 k = 0.5000 0.5000 0.3302 ( 1080 PWs) bands (ev): -14.1266 -14.1266 0.5667 0.5667 0.6267 0.6267 0.7751 0.7751 1.4239 1.4239 9.2721 9.2721 9.5496 9.5496 9.9999 9.9999 22.7412 22.7412 23.8874 23.8874 23.9141 23.9141 27.4744 27.4744 k = 0.5000 0.5000 0.3396 ( 1080 PWs) bands (ev): -14.1196 -14.1196 0.6077 0.6077 0.6511 0.6511 0.8026 0.8026 1.3833 1.3833 9.1949 9.1949 9.4769 9.4769 9.8769 9.8769 22.9255 22.9255 23.9833 23.9833 24.0128 24.0128 27.5988 27.5988 k = 0.5000 0.5000 0.3491 ( 1076 PWs) bands (ev): -14.1128 -14.1128 0.6478 0.6478 0.6746 0.6746 0.8294 0.8294 1.3447 1.3447 9.1201 9.1201 9.4071 9.4071 9.7595 9.7595 23.1087 23.1087 24.0779 24.0779 24.1103 24.1103 27.7142 27.7142 k = 0.5000 0.5000 0.3585 ( 1076 PWs) bands (ev): -14.1062 -14.1062 0.6870 0.6870 0.6971 0.6971 0.8553 0.8553 1.3082 1.3082 9.0481 9.0481 9.3403 9.3403 9.6482 9.6482 23.2899 23.2899 24.1709 24.1709 24.2063 24.2063 27.8207 27.8207 k = 0.5000 0.5000 0.3679 ( 1076 PWs) bands (ev): -14.1000 -14.1000 0.7184 0.7184 0.7249 0.7249 0.8803 0.8803 1.2740 1.2740 8.9790 8.9790 9.2768 9.2768 9.5430 9.5430 23.4687 23.4687 24.2620 24.2620 24.3006 24.3006 27.9184 27.9184 k = 0.5000 0.5000 0.3774 ( 1076 PWs) bands (ev): -14.0941 -14.0941 0.7383 0.7383 0.7615 0.7615 0.9043 0.9043 1.2422 1.2422 8.9131 8.9131 9.2168 9.2168 9.4444 9.4444 23.6440 23.6440 24.3508 24.3508 24.3926 24.3926 28.0075 28.0075 k = 0.5000 0.5000 0.3868 ( 1076 PWs) bands (ev): -14.0885 -14.0885 0.7568 0.7568 0.7964 0.7964 0.9271 0.9271 1.2129 1.2129 8.8504 8.8504 9.1603 9.1603 9.3525 9.3525 23.8151 23.8151 24.4368 24.4368 24.4821 24.4821 28.0881 28.0881 k = 0.5000 0.5000 0.3962 ( 1076 PWs) bands (ev): -14.0833 -14.0833 0.7735 0.7735 0.8296 0.8296 0.9486 0.9486 1.1864 1.1864 8.7913 8.7913 9.1077 9.1077 9.2675 9.2675 23.9808 23.9808 24.5198 24.5198 24.5683 24.5683 28.1602 28.1602 k = 0.5000 0.5000 0.4057 ( 1076 PWs) bands (ev): -14.0784 -14.0784 0.7884 0.7884 0.8607 0.8607 0.9687 0.9687 1.1628 1.1628 8.7359 8.7359 9.0590 9.0590 9.1897 9.1897 24.1399 24.1399 24.5993 24.5993 24.6509 24.6509 28.2238 28.2238 k = 0.5000 0.5000 0.4151 ( 1076 PWs) bands (ev): -14.0740 -14.0740 0.8013 0.8013 0.8896 0.8896 0.9873 0.9873 1.1420 1.1420 8.6846 8.6846 9.0145 9.0145 9.1192 9.1192 24.2912 24.2912 24.6748 24.6748 24.7292 24.7292 28.2787 28.2787 k = 0.5000 0.5000 0.4245 ( 1076 PWs) bands (ev): -14.0700 -14.0700 0.8122 0.8122 0.9161 0.9161 1.0042 1.0042 1.1243 1.1243 8.6376 8.6376 8.9742 8.9742 9.0560 9.0560 24.4327 24.4327 24.7460 24.7460 24.8024 24.8024 28.3244 28.3244 k = 0.5000 0.5000 0.4340 ( 1076 PWs) bands (ev): -14.0664 -14.0664 0.8210 0.8210 0.9399 0.9399 1.0194 1.0194 1.1095 1.1095 8.5952 8.5952 8.9384 8.9384 9.0003 9.0003 24.5627 24.5627 24.8126 24.8126 24.8698 24.8698 28.3600 28.3600 k = 0.5000 0.5000 0.4434 ( 1076 PWs) bands (ev): -14.0633 -14.0633 0.8279 0.8279 0.9610 0.9610 1.0328 1.0328 1.0975 1.0975 8.5577 8.5577 8.9070 8.9070 8.9520 8.9520 24.6785 24.6785 24.8747 24.8747 24.9306 24.9306 28.3841 28.3841 k = 0.5000 0.5000 0.4528 ( 1076 PWs) bands (ev): -14.0606 -14.0606 0.8329 0.8329 0.9791 0.9791 1.0442 1.0442 1.0882 1.0882 8.5254 8.5254 8.8803 8.8803 8.9113 8.9113 24.7772 24.7772 24.9328 24.9328 24.9839 24.9839 28.3957 28.3957 k = 0.5000 0.5000 0.4623 ( 1072 PWs) bands (ev): -14.0584 -14.0584 0.8364 0.8364 0.9942 0.9942 1.0537 1.0537 1.0813 1.0813 8.4985 8.4985 8.8584 8.8584 8.8780 8.8780 24.8559 24.8559 24.9874 24.9874 25.0291 25.0291 28.3953 28.3953 k = 0.5000 0.5000 0.4717 ( 1072 PWs) bands (ev): -14.0567 -14.0567 0.8387 0.8387 1.0060 1.0060 1.0612 1.0612 1.0764 1.0764 8.4773 8.4773 8.8412 8.8412 8.8522 8.8522 24.9130 24.9130 25.0370 25.0370 25.0651 25.0651 28.3868 28.3868 k = 0.5000 0.5000 0.4811 ( 1072 PWs) bands (ev): -14.0554 -14.0554 0.8400 0.8400 1.0145 1.0145 1.0665 1.0665 1.0732 1.0732 8.4620 8.4620 8.8289 8.8289 8.8337 8.8337 24.9507 24.9507 25.0775 25.0775 25.0914 25.0914 28.3760 28.3760 k = 0.5000 0.5000 0.4906 ( 1072 PWs) bands (ev): -14.0547 -14.0547 0.8407 0.8407 1.0196 1.0196 1.0697 1.0697 1.0714 1.0714 8.4528 8.4528 8.8215 8.8215 8.8227 8.8227 24.9720 24.9720 25.1039 25.1039 25.1074 25.1074 28.3676 28.3676 k = 0.5000 0.5000 0.5000 ( 1064 PWs) bands (ev): -14.0544 -14.0544 0.8409 0.8409 1.0214 1.0214 1.0709 1.0709 1.0709 1.0709 8.4497 8.4497 8.8190 8.8190 8.8190 8.8190 24.9791 24.9791 25.1132 25.1132 25.1132 25.1132 28.3646 28.3646 Writing output data file KBr.save init_run : 0.16s CPU 0.50s WALL ( 1 calls) electrons : 37.23s CPU 40.47s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.14s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 37.22s CPU 40.47s 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 : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.03s WALL ( 406 calls) cegterg : 34.92s CPU 35.75s WALL ( 476 calls) Called by sum_band: Called by *egterg: h_psi : 13.92s CPU 14.62s WALL ( 7865 calls) s_psi : 0.54s CPU 0.54s WALL ( 7865 calls) g_psi : 0.02s CPU 0.04s WALL ( 6983 calls) cdiaghg : 19.21s CPU 19.50s WALL ( 7389 calls) cegterg:over : 1.03s CPU 1.06s WALL ( 6983 calls) cegterg:upda : 0.79s CPU 0.79s WALL ( 6983 calls) cegterg:last : 0.40s CPU 0.40s WALL ( 1304 calls) cdiaghg:chol : 0.95s CPU 0.99s WALL ( 7389 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 7389 calls) cdiaghg:para : 1.08s CPU 1.31s WALL ( 14778 calls) Called by h_psi: h_psi:vloc : 12.77s CPU 13.27s WALL ( 7865 calls) h_psi:vnl : 1.12s CPU 1.33s WALL ( 7865 calls) add_vuspsi : 0.58s CPU 0.69s WALL ( 7865 calls) General routines calbec : 0.51s CPU 0.62s WALL ( 7865 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.18s CPU 12.64s WALL ( 398460 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.07s WALL ( 812 calls) Parallel routines fft_scatter : 7.10s CPU 7.23s WALL ( 398483 calls) PWSCF : 0m44.21s CPU 1m21.86s WALL This run was terminated on: 16: 4:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=