Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:26:51 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: ./RbF.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 27 16 5 625 302 55 Max 28 17 6 629 317 58 Sum 973 601 193 22575 11123 2007 bravais-lattice index = 14 lattice parameter (alat) = 6.1794 a.u. unit-cell volume = 235.9607 (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 = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.179404 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 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= 373 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0000000 0.0102041 -0.0000000), wk = 0.0026810 k( 3) = ( 0.0000000 0.0204082 -0.0000000), wk = 0.0026810 k( 4) = ( 0.0000000 0.0306122 -0.0000000), wk = 0.0026810 k( 5) = ( 0.0000000 0.0408163 -0.0000000), wk = 0.0026810 k( 6) = ( 0.0000000 0.0510204 -0.0000000), wk = 0.0026810 k( 7) = ( 0.0000000 0.0612245 -0.0000000), wk = 0.0026810 k( 8) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0026810 k( 9) = ( 0.0000000 0.0816327 -0.0000000), wk = 0.0026810 k( 10) = ( 0.0000000 0.0918367 -0.0000000), wk = 0.0026810 k( 11) = ( 0.0000000 0.1020408 -0.0000000), wk = 0.0026810 k( 12) = ( 0.0000000 0.1122449 -0.0000000), wk = 0.0026810 k( 13) = ( 0.0000000 0.1224490 -0.0000000), wk = 0.0026810 k( 14) = ( 0.0000000 0.1326531 -0.0000000), wk = 0.0026810 k( 15) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0026810 k( 16) = ( 0.0000000 0.1530612 -0.0000000), wk = 0.0026810 k( 17) = ( 0.0000000 0.1632653 -0.0000000), wk = 0.0026810 k( 18) = ( 0.0000000 0.1734694 -0.0000000), wk = 0.0026810 k( 19) = ( 0.0000000 0.1836735 -0.0000000), wk = 0.0026810 k( 20) = ( 0.0000000 0.1938776 -0.0000000), wk = 0.0026810 k( 21) = ( 0.0000000 0.2040816 -0.0000000), wk = 0.0026810 k( 22) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0026810 k( 23) = ( 0.0000000 0.2244898 -0.0000000), wk = 0.0026810 k( 24) = ( 0.0000000 0.2346939 -0.0000000), wk = 0.0026810 k( 25) = ( 0.0000000 0.2448980 -0.0000000), wk = 0.0026810 k( 26) = ( 0.0000000 0.2551020 -0.0000000), wk = 0.0026810 k( 27) = ( 0.0000000 0.2653061 -0.0000000), wk = 0.0026810 k( 28) = ( 0.0000000 0.2755102 -0.0000000), wk = 0.0026810 k( 29) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0026810 k( 30) = ( 0.0000000 0.2959184 -0.0000000), wk = 0.0026810 k( 31) = ( 0.0000000 0.3061224 -0.0000000), wk = 0.0026810 k( 32) = ( 0.0000000 0.3163265 -0.0000000), wk = 0.0026810 k( 33) = ( 0.0000000 0.3265306 -0.0000000), wk = 0.0026810 k( 34) = ( 0.0000000 0.3367347 -0.0000000), wk = 0.0026810 k( 35) = ( 0.0000000 0.3469388 -0.0000000), wk = 0.0026810 k( 36) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0026810 k( 37) = ( 0.0000000 0.3673469 -0.0000000), wk = 0.0026810 k( 38) = ( 0.0000000 0.3775510 -0.0000000), wk = 0.0026810 k( 39) = ( 0.0000000 0.3877551 -0.0000000), wk = 0.0026810 k( 40) = ( 0.0000000 0.3979592 -0.0000000), wk = 0.0026810 k( 41) = ( 0.0000000 0.4081633 -0.0000000), wk = 0.0026810 k( 42) = ( 0.0000000 0.4183674 -0.0000000), wk = 0.0026810 k( 43) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0026810 k( 44) = ( 0.0000000 0.4387755 -0.0000000), wk = 0.0026810 k( 45) = ( 0.0000000 0.4489796 -0.0000000), wk = 0.0026810 k( 46) = ( 0.0000000 0.4591837 -0.0000000), wk = 0.0026810 k( 47) = ( 0.0000000 0.4693878 -0.0000000), wk = 0.0026810 k( 48) = ( 0.0000000 0.4795918 -0.0000000), wk = 0.0026810 k( 49) = ( 0.0000000 0.4897959 -0.0000000), wk = 0.0026810 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026810 k( 51) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026810 k( 52) = ( 0.0102041 0.5000000 -0.0000000), wk = 0.0026810 k( 53) = ( 0.0204082 0.5000000 -0.0000000), wk = 0.0026810 k( 54) = ( 0.0306122 0.5000000 -0.0000000), wk = 0.0026810 k( 55) = ( 0.0408163 0.5000000 -0.0000000), wk = 0.0026810 k( 56) = ( 0.0510204 0.5000000 -0.0000000), wk = 0.0026810 k( 57) = ( 0.0612245 0.5000000 -0.0000000), wk = 0.0026810 k( 58) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0026810 k( 59) = ( 0.0816327 0.5000000 -0.0000000), wk = 0.0026810 k( 60) = ( 0.0918367 0.5000000 -0.0000000), wk = 0.0026810 k( 61) = ( 0.1020408 0.5000000 -0.0000000), wk = 0.0026810 k( 62) = ( 0.1122449 0.5000000 -0.0000000), wk = 0.0026810 k( 63) = ( 0.1224490 0.5000000 -0.0000000), wk = 0.0026810 k( 64) = ( 0.1326531 0.5000000 -0.0000000), wk = 0.0026810 k( 65) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0026810 k( 66) = ( 0.1530612 0.5000000 -0.0000000), wk = 0.0026810 k( 67) = ( 0.1632653 0.5000000 -0.0000000), wk = 0.0026810 k( 68) = ( 0.1734694 0.5000000 -0.0000000), wk = 0.0026810 k( 69) = ( 0.1836735 0.5000000 -0.0000000), wk = 0.0026810 k( 70) = ( 0.1938776 0.5000000 -0.0000000), wk = 0.0026810 k( 71) = ( 0.2040816 0.5000000 -0.0000000), wk = 0.0026810 k( 72) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0026810 k( 73) = ( 0.2244898 0.5000000 -0.0000000), wk = 0.0026810 k( 74) = ( 0.2346939 0.5000000 -0.0000000), wk = 0.0026810 k( 75) = ( 0.2448980 0.5000000 -0.0000000), wk = 0.0026810 k( 76) = ( 0.2551020 0.5000000 -0.0000000), wk = 0.0026810 k( 77) = ( 0.2653061 0.5000000 -0.0000000), wk = 0.0026810 k( 78) = ( 0.2755102 0.5000000 -0.0000000), wk = 0.0026810 k( 79) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0026810 k( 80) = ( 0.2959184 0.5000000 -0.0000000), wk = 0.0026810 k( 81) = ( 0.3061224 0.5000000 -0.0000000), wk = 0.0026810 k( 82) = ( 0.3163265 0.5000000 -0.0000000), wk = 0.0026810 k( 83) = ( 0.3265306 0.5000000 -0.0000000), wk = 0.0026810 k( 84) = ( 0.3367347 0.5000000 -0.0000000), wk = 0.0026810 k( 85) = ( 0.3469388 0.5000000 -0.0000000), wk = 0.0026810 k( 86) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0026810 k( 87) = ( 0.3673469 0.5000000 -0.0000000), wk = 0.0026810 k( 88) = ( 0.3775510 0.5000000 -0.0000000), wk = 0.0026810 k( 89) = ( 0.3877551 0.5000000 -0.0000000), wk = 0.0026810 k( 90) = ( 0.3979592 0.5000000 -0.0000000), wk = 0.0026810 k( 91) = ( 0.4081633 0.5000000 -0.0000000), wk = 0.0026810 k( 92) = ( 0.4183674 0.5000000 -0.0000000), wk = 0.0026810 k( 93) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0026810 k( 94) = ( 0.4387755 0.5000000 -0.0000000), wk = 0.0026810 k( 95) = ( 0.4489796 0.5000000 -0.0000000), wk = 0.0026810 k( 96) = ( 0.4591837 0.5000000 -0.0000000), wk = 0.0026810 k( 97) = ( 0.4693878 0.5000000 -0.0000000), wk = 0.0026810 k( 98) = ( 0.4795918 0.5000000 -0.0000000), wk = 0.0026810 k( 99) = ( 0.4897959 0.5000000 -0.0000000), wk = 0.0026810 k( 100) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026810 k( 101) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026810 k( 102) = ( 0.4926471 0.4926471 -0.0000000), wk = 0.0026810 k( 103) = ( 0.4852941 0.4852941 -0.0000000), wk = 0.0026810 k( 104) = ( 0.4779412 0.4779412 -0.0000000), wk = 0.0026810 k( 105) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0026810 k( 106) = ( 0.4632353 0.4632353 -0.0000000), wk = 0.0026810 k( 107) = ( 0.4558823 0.4558823 -0.0000000), wk = 0.0026810 k( 108) = ( 0.4485294 0.4485294 -0.0000000), wk = 0.0026810 k( 109) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0026810 k( 110) = ( 0.4338235 0.4338235 -0.0000000), wk = 0.0026810 k( 111) = ( 0.4264706 0.4264706 -0.0000000), wk = 0.0026810 k( 112) = ( 0.4191177 0.4191176 -0.0000000), wk = 0.0026810 k( 113) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0026810 k( 114) = ( 0.4044118 0.4044118 -0.0000000), wk = 0.0026810 k( 115) = ( 0.3970588 0.3970588 -0.0000000), wk = 0.0026810 k( 116) = ( 0.3897059 0.3897059 -0.0000000), wk = 0.0026810 k( 117) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0026810 k( 118) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0026810 k( 119) = ( 0.3676471 0.3676471 -0.0000000), wk = 0.0026810 k( 120) = ( 0.3602941 0.3602941 -0.0000000), wk = 0.0026810 k( 121) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0026810 k( 122) = ( 0.3455882 0.3455882 -0.0000000), wk = 0.0026810 k( 123) = ( 0.3382353 0.3382353 -0.0000000), wk = 0.0026810 k( 124) = ( 0.3308823 0.3308823 -0.0000000), wk = 0.0026810 k( 125) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0026810 k( 126) = ( 0.3161765 0.3161765 -0.0000000), wk = 0.0026810 k( 127) = ( 0.3088235 0.3088235 -0.0000000), wk = 0.0026810 k( 128) = ( 0.3014706 0.3014706 -0.0000000), wk = 0.0026810 k( 129) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0026810 k( 130) = ( 0.2867647 0.2867647 -0.0000000), wk = 0.0026810 k( 131) = ( 0.2794118 0.2794118 -0.0000000), wk = 0.0026810 k( 132) = ( 0.2720588 0.2720588 -0.0000000), wk = 0.0026810 k( 133) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0026810 k( 134) = ( 0.2573529 0.2573529 -0.0000000), wk = 0.0026810 k( 135) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0026810 k( 136) = ( 0.2426471 0.2426471 -0.0000000), wk = 0.0026810 k( 137) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0026810 k( 138) = ( 0.2279412 0.2279412 -0.0000000), wk = 0.0026810 k( 139) = ( 0.2205882 0.2205882 -0.0000000), wk = 0.0026810 k( 140) = ( 0.2132353 0.2132353 -0.0000000), wk = 0.0026810 k( 141) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0026810 k( 142) = ( 0.1985294 0.1985294 -0.0000000), wk = 0.0026810 k( 143) = ( 0.1911765 0.1911765 -0.0000000), wk = 0.0026810 k( 144) = ( 0.1838235 0.1838235 -0.0000000), wk = 0.0026810 k( 145) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0026810 k( 146) = ( 0.1691177 0.1691176 -0.0000000), wk = 0.0026810 k( 147) = ( 0.1617647 0.1617647 -0.0000000), wk = 0.0026810 k( 148) = ( 0.1544118 0.1544118 -0.0000000), wk = 0.0026810 k( 149) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0026810 k( 150) = ( 0.1397059 0.1397059 -0.0000000), wk = 0.0026810 k( 151) = ( 0.1323529 0.1323529 -0.0000000), wk = 0.0026810 k( 152) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0026810 k( 153) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0026810 k( 154) = ( 0.1102941 0.1102941 -0.0000000), wk = 0.0026810 k( 155) = ( 0.1029412 0.1029412 -0.0000000), wk = 0.0026810 k( 156) = ( 0.0955882 0.0955882 -0.0000000), wk = 0.0026810 k( 157) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0026810 k( 158) = ( 0.0808824 0.0808823 -0.0000000), wk = 0.0026810 k( 159) = ( 0.0735294 0.0735294 -0.0000000), wk = 0.0026810 k( 160) = ( 0.0661765 0.0661765 -0.0000000), wk = 0.0026810 k( 161) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0026810 k( 162) = ( 0.0514706 0.0514706 -0.0000000), wk = 0.0026810 k( 163) = ( 0.0441177 0.0441176 -0.0000000), wk = 0.0026810 k( 164) = ( 0.0367647 0.0367647 -0.0000000), wk = 0.0026810 k( 165) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0026810 k( 166) = ( 0.0220588 0.0220588 -0.0000000), wk = 0.0026810 k( 167) = ( 0.0147059 0.0147059 -0.0000000), wk = 0.0026810 k( 168) = ( 0.0073529 0.0073529 -0.0000000), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 171) = ( 0.0059524 0.0059524 0.0059524), wk = 0.0026810 k( 172) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0026810 k( 173) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0026810 k( 174) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0026810 k( 175) = ( 0.0297619 0.0297619 0.0297619), wk = 0.0026810 k( 176) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0026810 k( 177) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0026810 k( 178) = ( 0.0476191 0.0476190 0.0476190), wk = 0.0026810 k( 179) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0026810 k( 180) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0026810 k( 181) = ( 0.0654762 0.0654762 0.0654762), wk = 0.0026810 k( 182) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026810 k( 183) = ( 0.0773810 0.0773809 0.0773809), wk = 0.0026810 k( 184) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0026810 k( 185) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0026810 k( 186) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0026810 k( 187) = ( 0.1011905 0.1011905 0.1011905), wk = 0.0026810 k( 188) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0026810 k( 189) = ( 0.1130952 0.1130952 0.1130952), wk = 0.0026810 k( 190) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0026810 k( 191) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0026810 k( 192) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0026810 k( 193) = ( 0.1369048 0.1369048 0.1369048), wk = 0.0026810 k( 194) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026810 k( 195) = ( 0.1488095 0.1488095 0.1488095), wk = 0.0026810 k( 196) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0026810 k( 197) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0026810 k( 198) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0026810 k( 199) = ( 0.1726190 0.1726190 0.1726190), wk = 0.0026810 k( 200) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0026810 k( 201) = ( 0.1845238 0.1845238 0.1845238), wk = 0.0026810 k( 202) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0026810 k( 203) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0026810 k( 204) = ( 0.2023810 0.2023809 0.2023809), wk = 0.0026810 k( 205) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0026810 k( 206) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026810 k( 207) = ( 0.2202381 0.2202381 0.2202381), wk = 0.0026810 k( 208) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0026810 k( 209) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0026810 k( 210) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0026810 k( 211) = ( 0.2440476 0.2440476 0.2440476), wk = 0.0026810 k( 212) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026810 k( 213) = ( 0.2559524 0.2559524 0.2559524), wk = 0.0026810 k( 214) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0026810 k( 215) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0026810 k( 216) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0026810 k( 217) = ( 0.2797619 0.2797619 0.2797619), wk = 0.0026810 k( 218) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026810 k( 219) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0026810 k( 220) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0026810 k( 221) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0026810 k( 222) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0026810 k( 223) = ( 0.3154762 0.3154762 0.3154762), wk = 0.0026810 k( 224) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0026810 k( 225) = ( 0.3273810 0.3273809 0.3273809), wk = 0.0026810 k( 226) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0026810 k( 227) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0026810 k( 228) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0026810 k( 229) = ( 0.3511905 0.3511905 0.3511905), wk = 0.0026810 k( 230) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026810 k( 231) = ( 0.3630952 0.3630952 0.3630952), wk = 0.0026810 k( 232) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0026810 k( 233) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0026810 k( 234) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0026810 k( 235) = ( 0.3869048 0.3869048 0.3869048), wk = 0.0026810 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0026810 k( 237) = ( 0.3988095 0.3988095 0.3988095), wk = 0.0026810 k( 238) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0026810 k( 239) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0026810 k( 240) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0026810 k( 241) = ( 0.4226190 0.4226190 0.4226190), wk = 0.0026810 k( 242) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026810 k( 243) = ( 0.4345238 0.4345238 0.4345238), wk = 0.0026810 k( 244) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0026810 k( 245) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0026810 k( 246) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0026810 k( 247) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0026810 k( 248) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0026810 k( 249) = ( 0.4702381 0.4702381 0.4702381), wk = 0.0026810 k( 250) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0026810 k( 251) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0026810 k( 252) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0026810 k( 253) = ( 0.4940476 0.4940476 0.4940476), wk = 0.0026810 k( 254) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 256) = ( 0.4926471 0.5000000 0.4926471), wk = 0.0026810 k( 257) = ( 0.4852941 0.5000000 0.4852941), wk = 0.0026810 k( 258) = ( 0.4779412 0.5000000 0.4779412), wk = 0.0026810 k( 259) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0026810 k( 260) = ( 0.4632353 0.5000000 0.4632353), wk = 0.0026810 k( 261) = ( 0.4558823 0.5000000 0.4558823), wk = 0.0026810 k( 262) = ( 0.4485294 0.5000000 0.4485294), wk = 0.0026810 k( 263) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0026810 k( 264) = ( 0.4338235 0.5000000 0.4338235), wk = 0.0026810 k( 265) = ( 0.4264706 0.5000000 0.4264706), wk = 0.0026810 k( 266) = ( 0.4191177 0.5000000 0.4191176), wk = 0.0026810 k( 267) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0026810 k( 268) = ( 0.4044118 0.5000000 0.4044118), wk = 0.0026810 k( 269) = ( 0.3970588 0.5000000 0.3970588), wk = 0.0026810 k( 270) = ( 0.3897059 0.5000000 0.3897059), wk = 0.0026810 k( 271) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0026810 k( 272) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0026810 k( 273) = ( 0.3676471 0.5000000 0.3676471), wk = 0.0026810 k( 274) = ( 0.3602941 0.5000000 0.3602941), wk = 0.0026810 k( 275) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0026810 k( 276) = ( 0.3455882 0.5000000 0.3455882), wk = 0.0026810 k( 277) = ( 0.3382353 0.5000000 0.3382353), wk = 0.0026810 k( 278) = ( 0.3308823 0.5000000 0.3308823), wk = 0.0026810 k( 279) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0026810 k( 280) = ( 0.3161765 0.5000000 0.3161765), wk = 0.0026810 k( 281) = ( 0.3088235 0.5000000 0.3088235), wk = 0.0026810 k( 282) = ( 0.3014706 0.5000000 0.3014706), wk = 0.0026810 k( 283) = ( 0.2941177 0.5000000 0.2941176), wk = 0.0026810 k( 284) = ( 0.2867647 0.5000000 0.2867647), wk = 0.0026810 k( 285) = ( 0.2794118 0.5000000 0.2794118), wk = 0.0026810 k( 286) = ( 0.2720588 0.5000000 0.2720588), wk = 0.0026810 k( 287) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0026810 k( 288) = ( 0.2573529 0.5000000 0.2573529), wk = 0.0026810 k( 289) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0026810 k( 290) = ( 0.2426471 0.5000000 0.2426471), wk = 0.0026810 k( 291) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0026810 k( 292) = ( 0.2279412 0.5000000 0.2279412), wk = 0.0026810 k( 293) = ( 0.2205882 0.5000000 0.2205882), wk = 0.0026810 k( 294) = ( 0.2132353 0.5000000 0.2132353), wk = 0.0026810 k( 295) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0026810 k( 296) = ( 0.1985294 0.5000000 0.1985294), wk = 0.0026810 k( 297) = ( 0.1911765 0.5000000 0.1911765), wk = 0.0026810 k( 298) = ( 0.1838235 0.5000000 0.1838235), wk = 0.0026810 k( 299) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0026810 k( 300) = ( 0.1691177 0.5000000 0.1691176), wk = 0.0026810 k( 301) = ( 0.1617647 0.5000000 0.1617647), wk = 0.0026810 k( 302) = ( 0.1544118 0.5000000 0.1544118), wk = 0.0026810 k( 303) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0026810 k( 304) = ( 0.1397059 0.5000000 0.1397059), wk = 0.0026810 k( 305) = ( 0.1323529 0.5000000 0.1323529), wk = 0.0026810 k( 306) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0026810 k( 307) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0026810 k( 308) = ( 0.1102941 0.5000000 0.1102941), wk = 0.0026810 k( 309) = ( 0.1029412 0.5000000 0.1029412), wk = 0.0026810 k( 310) = ( 0.0955882 0.5000000 0.0955882), wk = 0.0026810 k( 311) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0026810 k( 312) = ( 0.0808824 0.5000000 0.0808823), wk = 0.0026810 k( 313) = ( 0.0735294 0.5000000 0.0735294), wk = 0.0026810 k( 314) = ( 0.0661765 0.5000000 0.0661765), wk = 0.0026810 k( 315) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0026810 k( 316) = ( 0.0514706 0.5000000 0.0514706), wk = 0.0026810 k( 317) = ( 0.0441177 0.5000000 0.0441176), wk = 0.0026810 k( 318) = ( 0.0367647 0.5000000 0.0367647), wk = 0.0026810 k( 319) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0026810 k( 320) = ( 0.0220588 0.5000000 0.0220588), wk = 0.0026810 k( 321) = ( 0.0147059 0.5000000 0.0147059), wk = 0.0026810 k( 322) = ( 0.0073529 0.5000000 0.0073529), wk = 0.0026810 k( 323) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0026810 k( 324) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0026810 k( 325) = ( 0.5000000 0.5000000 0.0102041), wk = 0.0026810 k( 326) = ( 0.5000000 0.5000000 0.0204082), wk = 0.0026810 k( 327) = ( 0.5000000 0.5000000 0.0306122), wk = 0.0026810 k( 328) = ( 0.5000000 0.5000000 0.0408163), wk = 0.0026810 k( 329) = ( 0.5000000 0.5000000 0.0510204), wk = 0.0026810 k( 330) = ( 0.5000000 0.5000000 0.0612245), wk = 0.0026810 k( 331) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0026810 k( 332) = ( 0.5000000 0.5000000 0.0816326), wk = 0.0026810 k( 333) = ( 0.5000000 0.5000000 0.0918367), wk = 0.0026810 k( 334) = ( 0.5000000 0.5000000 0.1020408), wk = 0.0026810 k( 335) = ( 0.5000000 0.5000000 0.1122449), wk = 0.0026810 k( 336) = ( 0.5000000 0.5000000 0.1224490), wk = 0.0026810 k( 337) = ( 0.5000000 0.5000000 0.1326531), wk = 0.0026810 k( 338) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0026810 k( 339) = ( 0.5000000 0.5000000 0.1530612), wk = 0.0026810 k( 340) = ( 0.5000000 0.5000000 0.1632653), wk = 0.0026810 k( 341) = ( 0.5000000 0.5000000 0.1734694), wk = 0.0026810 k( 342) = ( 0.5000000 0.5000000 0.1836735), wk = 0.0026810 k( 343) = ( 0.5000000 0.5000000 0.1938775), wk = 0.0026810 k( 344) = ( 0.5000000 0.5000000 0.2040816), wk = 0.0026810 k( 345) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0026810 k( 346) = ( 0.5000000 0.5000000 0.2244898), wk = 0.0026810 k( 347) = ( 0.5000000 0.5000000 0.2346939), wk = 0.0026810 k( 348) = ( 0.5000000 0.5000000 0.2448980), wk = 0.0026810 k( 349) = ( 0.5000000 0.5000000 0.2551020), wk = 0.0026810 k( 350) = ( 0.5000000 0.5000000 0.2653061), wk = 0.0026810 k( 351) = ( 0.5000000 0.5000000 0.2755102), wk = 0.0026810 k( 352) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0026810 k( 353) = ( 0.5000000 0.5000000 0.2959184), wk = 0.0026810 k( 354) = ( 0.5000000 0.5000000 0.3061224), wk = 0.0026810 k( 355) = ( 0.5000000 0.5000000 0.3163265), wk = 0.0026810 k( 356) = ( 0.5000000 0.5000000 0.3265306), wk = 0.0026810 k( 357) = ( 0.5000000 0.5000000 0.3367347), wk = 0.0026810 k( 358) = ( 0.5000000 0.5000000 0.3469388), wk = 0.0026810 k( 359) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0026810 k( 360) = ( 0.5000000 0.5000000 0.3673469), wk = 0.0026810 k( 361) = ( 0.5000000 0.5000000 0.3775510), wk = 0.0026810 k( 362) = ( 0.5000000 0.5000000 0.3877551), wk = 0.0026810 k( 363) = ( 0.5000000 0.5000000 0.3979592), wk = 0.0026810 k( 364) = ( 0.5000000 0.5000000 0.4081633), wk = 0.0026810 k( 365) = ( 0.5000000 0.5000000 0.4183673), wk = 0.0026810 k( 366) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0026810 k( 367) = ( 0.5000000 0.5000000 0.4387755), wk = 0.0026810 k( 368) = ( 0.5000000 0.5000000 0.4489796), wk = 0.0026810 k( 369) = ( 0.5000000 0.5000000 0.4591837), wk = 0.0026810 k( 370) = ( 0.5000000 0.5000000 0.4693878), wk = 0.0026810 k( 371) = ( 0.5000000 0.5000000 0.4795918), wk = 0.0026810 k( 372) = ( 0.5000000 0.5000000 0.4897959), wk = 0.0026810 k( 373) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 2) = ( 0.0000000 0.0102041 0.0000000), wk = 0.0026810 k( 3) = ( 0.0000000 0.0204082 0.0000000), wk = 0.0026810 k( 4) = ( 0.0000000 0.0306122 0.0000000), wk = 0.0026810 k( 5) = ( 0.0000000 0.0408163 0.0000000), wk = 0.0026810 k( 6) = ( 0.0000000 0.0510204 0.0000000), wk = 0.0026810 k( 7) = ( 0.0000000 0.0612245 0.0000000), wk = 0.0026810 k( 8) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0026810 k( 9) = ( 0.0000000 0.0816327 0.0000000), wk = 0.0026810 k( 10) = ( 0.0000000 0.0918367 0.0000000), wk = 0.0026810 k( 11) = ( 0.0000000 0.1020408 0.0000000), wk = 0.0026810 k( 12) = ( 0.0000000 0.1122449 0.0000000), wk = 0.0026810 k( 13) = ( 0.0000000 0.1224490 0.0000000), wk = 0.0026810 k( 14) = ( 0.0000000 0.1326531 0.0000000), wk = 0.0026810 k( 15) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0026810 k( 16) = ( 0.0000000 0.1530612 0.0000000), wk = 0.0026810 k( 17) = ( 0.0000000 0.1632653 0.0000000), wk = 0.0026810 k( 18) = ( 0.0000000 0.1734694 0.0000000), wk = 0.0026810 k( 19) = ( 0.0000000 0.1836735 0.0000000), wk = 0.0026810 k( 20) = ( 0.0000000 0.1938776 0.0000000), wk = 0.0026810 k( 21) = ( 0.0000000 0.2040816 0.0000000), wk = 0.0026810 k( 22) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0026810 k( 23) = ( 0.0000000 0.2244898 0.0000000), wk = 0.0026810 k( 24) = ( 0.0000000 0.2346939 0.0000000), wk = 0.0026810 k( 25) = ( 0.0000000 0.2448980 0.0000000), wk = 0.0026810 k( 26) = ( 0.0000000 0.2551020 0.0000000), wk = 0.0026810 k( 27) = ( 0.0000000 0.2653061 0.0000000), wk = 0.0026810 k( 28) = ( 0.0000000 0.2755102 0.0000000), wk = 0.0026810 k( 29) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0026810 k( 30) = ( 0.0000000 0.2959184 0.0000000), wk = 0.0026810 k( 31) = ( 0.0000000 0.3061224 0.0000000), wk = 0.0026810 k( 32) = ( 0.0000000 0.3163265 0.0000000), wk = 0.0026810 k( 33) = ( 0.0000000 0.3265306 0.0000000), wk = 0.0026810 k( 34) = ( 0.0000000 0.3367347 0.0000000), wk = 0.0026810 k( 35) = ( 0.0000000 0.3469388 0.0000000), wk = 0.0026810 k( 36) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0026810 k( 37) = ( 0.0000000 0.3673469 0.0000000), wk = 0.0026810 k( 38) = ( 0.0000000 0.3775510 0.0000000), wk = 0.0026810 k( 39) = ( 0.0000000 0.3877551 0.0000000), wk = 0.0026810 k( 40) = ( 0.0000000 0.3979592 0.0000000), wk = 0.0026810 k( 41) = ( 0.0000000 0.4081633 0.0000000), wk = 0.0026810 k( 42) = ( 0.0000000 0.4183674 0.0000000), wk = 0.0026810 k( 43) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0026810 k( 44) = ( 0.0000000 0.4387755 0.0000000), wk = 0.0026810 k( 45) = ( 0.0000000 0.4489796 0.0000000), wk = 0.0026810 k( 46) = ( 0.0000000 0.4591837 0.0000000), wk = 0.0026810 k( 47) = ( 0.0000000 0.4693878 0.0000000), wk = 0.0026810 k( 48) = ( 0.0000000 0.4795918 0.0000000), wk = 0.0026810 k( 49) = ( 0.0000000 0.4897959 0.0000000), wk = 0.0026810 k( 50) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026810 k( 51) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026810 k( 52) = ( 0.0102041 0.5000000 0.0000000), wk = 0.0026810 k( 53) = ( 0.0204082 0.5000000 0.0000000), wk = 0.0026810 k( 54) = ( 0.0306122 0.5000000 0.0000000), wk = 0.0026810 k( 55) = ( 0.0408163 0.5000000 0.0000000), wk = 0.0026810 k( 56) = ( 0.0510204 0.5000000 0.0000000), wk = 0.0026810 k( 57) = ( 0.0612245 0.5000000 0.0000000), wk = 0.0026810 k( 58) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0026810 k( 59) = ( 0.0816327 0.5000000 0.0000000), wk = 0.0026810 k( 60) = ( 0.0918367 0.5000000 0.0000000), wk = 0.0026810 k( 61) = ( 0.1020408 0.5000000 0.0000000), wk = 0.0026810 k( 62) = ( 0.1122449 0.5000000 0.0000000), wk = 0.0026810 k( 63) = ( 0.1224490 0.5000000 0.0000000), wk = 0.0026810 k( 64) = ( 0.1326531 0.5000000 0.0000000), wk = 0.0026810 k( 65) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0026810 k( 66) = ( 0.1530612 0.5000000 0.0000000), wk = 0.0026810 k( 67) = ( 0.1632653 0.5000000 0.0000000), wk = 0.0026810 k( 68) = ( 0.1734694 0.5000000 0.0000000), wk = 0.0026810 k( 69) = ( 0.1836735 0.5000000 0.0000000), wk = 0.0026810 k( 70) = ( 0.1938776 0.5000000 0.0000000), wk = 0.0026810 k( 71) = ( 0.2040816 0.5000000 0.0000000), wk = 0.0026810 k( 72) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0026810 k( 73) = ( 0.2244898 0.5000000 0.0000000), wk = 0.0026810 k( 74) = ( 0.2346939 0.5000000 0.0000000), wk = 0.0026810 k( 75) = ( 0.2448980 0.5000000 0.0000000), wk = 0.0026810 k( 76) = ( 0.2551020 0.5000000 0.0000000), wk = 0.0026810 k( 77) = ( 0.2653061 0.5000000 0.0000000), wk = 0.0026810 k( 78) = ( 0.2755102 0.5000000 0.0000000), wk = 0.0026810 k( 79) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0026810 k( 80) = ( 0.2959184 0.5000000 0.0000000), wk = 0.0026810 k( 81) = ( 0.3061224 0.5000000 0.0000000), wk = 0.0026810 k( 82) = ( 0.3163265 0.5000000 0.0000000), wk = 0.0026810 k( 83) = ( 0.3265306 0.5000000 0.0000000), wk = 0.0026810 k( 84) = ( 0.3367347 0.5000000 0.0000000), wk = 0.0026810 k( 85) = ( 0.3469388 0.5000000 0.0000000), wk = 0.0026810 k( 86) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0026810 k( 87) = ( 0.3673469 0.5000000 0.0000000), wk = 0.0026810 k( 88) = ( 0.3775510 0.5000000 0.0000000), wk = 0.0026810 k( 89) = ( 0.3877551 0.5000000 0.0000000), wk = 0.0026810 k( 90) = ( 0.3979592 0.5000000 0.0000000), wk = 0.0026810 k( 91) = ( 0.4081633 0.5000000 0.0000000), wk = 0.0026810 k( 92) = ( 0.4183674 0.5000000 0.0000000), wk = 0.0026810 k( 93) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0026810 k( 94) = ( 0.4387755 0.5000000 0.0000000), wk = 0.0026810 k( 95) = ( 0.4489796 0.5000000 0.0000000), wk = 0.0026810 k( 96) = ( 0.4591837 0.5000000 0.0000000), wk = 0.0026810 k( 97) = ( 0.4693878 0.5000000 0.0000000), wk = 0.0026810 k( 98) = ( 0.4795918 0.5000000 0.0000000), wk = 0.0026810 k( 99) = ( 0.4897959 0.5000000 0.0000000), wk = 0.0026810 k( 100) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026810 k( 101) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026810 k( 102) = ( 0.4926471 0.4926471 0.0000000), wk = 0.0026810 k( 103) = ( 0.4852941 0.4852941 0.0000000), wk = 0.0026810 k( 104) = ( 0.4779412 0.4779412 0.0000000), wk = 0.0026810 k( 105) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0026810 k( 106) = ( 0.4632353 0.4632353 0.0000000), wk = 0.0026810 k( 107) = ( 0.4558823 0.4558823 0.0000000), wk = 0.0026810 k( 108) = ( 0.4485294 0.4485294 0.0000000), wk = 0.0026810 k( 109) = ( 0.4411765 0.4411765 0.0000000), wk = 0.0026810 k( 110) = ( 0.4338235 0.4338235 0.0000000), wk = 0.0026810 k( 111) = ( 0.4264706 0.4264706 -0.0000000), wk = 0.0026810 k( 112) = ( 0.4191177 0.4191177 0.0000000), wk = 0.0026810 k( 113) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0026810 k( 114) = ( 0.4044118 0.4044118 0.0000000), wk = 0.0026810 k( 115) = ( 0.3970588 0.3970588 0.0000000), wk = 0.0026810 k( 116) = ( 0.3897059 0.3897059 0.0000000), wk = 0.0026810 k( 117) = ( 0.3823529 0.3823529 0.0000000), wk = 0.0026810 k( 118) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0026810 k( 119) = ( 0.3676471 0.3676471 0.0000000), wk = 0.0026810 k( 120) = ( 0.3602941 0.3602941 -0.0000000), wk = 0.0026810 k( 121) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0026810 k( 122) = ( 0.3455882 0.3455882 -0.0000000), wk = 0.0026810 k( 123) = ( 0.3382353 0.3382353 -0.0000000), wk = 0.0026810 k( 124) = ( 0.3308823 0.3308823 -0.0000000), wk = 0.0026810 k( 125) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0026810 k( 126) = ( 0.3161765 0.3161765 0.0000000), wk = 0.0026810 k( 127) = ( 0.3088235 0.3088235 0.0000000), wk = 0.0026810 k( 128) = ( 0.3014706 0.3014706 0.0000000), wk = 0.0026810 k( 129) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0026810 k( 130) = ( 0.2867647 0.2867647 -0.0000000), wk = 0.0026810 k( 131) = ( 0.2794118 0.2794118 0.0000000), wk = 0.0026810 k( 132) = ( 0.2720588 0.2720588 0.0000000), wk = 0.0026810 k( 133) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0026810 k( 134) = ( 0.2573529 0.2573529 0.0000000), wk = 0.0026810 k( 135) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0026810 k( 136) = ( 0.2426471 0.2426471 0.0000000), wk = 0.0026810 k( 137) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0026810 k( 138) = ( 0.2279412 0.2279412 0.0000000), wk = 0.0026810 k( 139) = ( 0.2205882 0.2205882 -0.0000000), wk = 0.0026810 k( 140) = ( 0.2132353 0.2132353 0.0000000), wk = 0.0026810 k( 141) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0026810 k( 142) = ( 0.1985294 0.1985294 0.0000000), wk = 0.0026810 k( 143) = ( 0.1911765 0.1911765 0.0000000), wk = 0.0026810 k( 144) = ( 0.1838235 0.1838235 0.0000000), wk = 0.0026810 k( 145) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0026810 k( 146) = ( 0.1691177 0.1691177 0.0000000), wk = 0.0026810 k( 147) = ( 0.1617647 0.1617647 0.0000000), wk = 0.0026810 k( 148) = ( 0.1544118 0.1544118 0.0000000), wk = 0.0026810 k( 149) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0026810 k( 150) = ( 0.1397059 0.1397059 0.0000000), wk = 0.0026810 k( 151) = ( 0.1323529 0.1323529 0.0000000), wk = 0.0026810 k( 152) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0026810 k( 153) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0026810 k( 154) = ( 0.1102941 0.1102941 -0.0000000), wk = 0.0026810 k( 155) = ( 0.1029412 0.1029412 0.0000000), wk = 0.0026810 k( 156) = ( 0.0955882 0.0955882 -0.0000000), wk = 0.0026810 k( 157) = ( 0.0882353 0.0882353 0.0000000), wk = 0.0026810 k( 158) = ( 0.0808824 0.0808824 -0.0000000), wk = 0.0026810 k( 159) = ( 0.0735294 0.0735294 0.0000000), wk = 0.0026810 k( 160) = ( 0.0661765 0.0661765 0.0000000), wk = 0.0026810 k( 161) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0026810 k( 162) = ( 0.0514706 0.0514706 0.0000000), wk = 0.0026810 k( 163) = ( 0.0441177 0.0441177 0.0000000), wk = 0.0026810 k( 164) = ( 0.0367647 0.0367647 0.0000000), wk = 0.0026810 k( 165) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0026810 k( 166) = ( 0.0220588 0.0220588 0.0000000), wk = 0.0026810 k( 167) = ( 0.0147059 0.0147059 0.0000000), wk = 0.0026810 k( 168) = ( 0.0073529 0.0073529 0.0000000), wk = 0.0026810 k( 169) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 170) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0026810 k( 171) = ( 0.0059524 0.0059524 0.0059524), wk = 0.0026810 k( 172) = ( 0.0119048 0.0119048 0.0119048), wk = 0.0026810 k( 173) = ( 0.0178571 0.0178571 0.0178571), wk = 0.0026810 k( 174) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0026810 k( 175) = ( 0.0297619 0.0297619 0.0297619), wk = 0.0026810 k( 176) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0026810 k( 177) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0026810 k( 178) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0026810 k( 179) = ( 0.0535714 0.0535714 0.0535714), wk = 0.0026810 k( 180) = ( 0.0595238 0.0595238 0.0595238), wk = 0.0026810 k( 181) = ( 0.0654762 0.0654762 0.0654762), wk = 0.0026810 k( 182) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0026810 k( 183) = ( 0.0773810 0.0773810 0.0773810), wk = 0.0026810 k( 184) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0026810 k( 185) = ( 0.0892857 0.0892857 0.0892857), wk = 0.0026810 k( 186) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0026810 k( 187) = ( 0.1011905 0.1011905 0.1011905), wk = 0.0026810 k( 188) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0026810 k( 189) = ( 0.1130952 0.1130952 0.1130952), wk = 0.0026810 k( 190) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0026810 k( 191) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0026810 k( 192) = ( 0.1309524 0.1309524 0.1309524), wk = 0.0026810 k( 193) = ( 0.1369048 0.1369048 0.1369048), wk = 0.0026810 k( 194) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0026810 k( 195) = ( 0.1488095 0.1488095 0.1488095), wk = 0.0026810 k( 196) = ( 0.1547619 0.1547619 0.1547619), wk = 0.0026810 k( 197) = ( 0.1607143 0.1607143 0.1607143), wk = 0.0026810 k( 198) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0026810 k( 199) = ( 0.1726190 0.1726190 0.1726190), wk = 0.0026810 k( 200) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0026810 k( 201) = ( 0.1845238 0.1845238 0.1845238), wk = 0.0026810 k( 202) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0026810 k( 203) = ( 0.1964286 0.1964286 0.1964286), wk = 0.0026810 k( 204) = ( 0.2023810 0.2023810 0.2023810), wk = 0.0026810 k( 205) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0026810 k( 206) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0026810 k( 207) = ( 0.2202381 0.2202381 0.2202381), wk = 0.0026810 k( 208) = ( 0.2261905 0.2261905 0.2261905), wk = 0.0026810 k( 209) = ( 0.2321429 0.2321429 0.2321429), wk = 0.0026810 k( 210) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0026810 k( 211) = ( 0.2440476 0.2440476 0.2440476), wk = 0.0026810 k( 212) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0026810 k( 213) = ( 0.2559524 0.2559524 0.2559524), wk = 0.0026810 k( 214) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0026810 k( 215) = ( 0.2678571 0.2678571 0.2678571), wk = 0.0026810 k( 216) = ( 0.2738095 0.2738095 0.2738095), wk = 0.0026810 k( 217) = ( 0.2797619 0.2797619 0.2797619), wk = 0.0026810 k( 218) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0026810 k( 219) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0026810 k( 220) = ( 0.2976190 0.2976190 0.2976190), wk = 0.0026810 k( 221) = ( 0.3035714 0.3035714 0.3035714), wk = 0.0026810 k( 222) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0026810 k( 223) = ( 0.3154762 0.3154762 0.3154762), wk = 0.0026810 k( 224) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0026810 k( 225) = ( 0.3273810 0.3273810 0.3273810), wk = 0.0026810 k( 226) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0026810 k( 227) = ( 0.3392857 0.3392857 0.3392857), wk = 0.0026810 k( 228) = ( 0.3452381 0.3452381 0.3452381), wk = 0.0026810 k( 229) = ( 0.3511905 0.3511905 0.3511905), wk = 0.0026810 k( 230) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0026810 k( 231) = ( 0.3630952 0.3630952 0.3630952), wk = 0.0026810 k( 232) = ( 0.3690476 0.3690476 0.3690476), wk = 0.0026810 k( 233) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0026810 k( 234) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0026810 k( 235) = ( 0.3869048 0.3869048 0.3869048), wk = 0.0026810 k( 236) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0026810 k( 237) = ( 0.3988095 0.3988095 0.3988095), wk = 0.0026810 k( 238) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0026810 k( 239) = ( 0.4107143 0.4107143 0.4107143), wk = 0.0026810 k( 240) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0026810 k( 241) = ( 0.4226190 0.4226190 0.4226190), wk = 0.0026810 k( 242) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0026810 k( 243) = ( 0.4345238 0.4345238 0.4345238), wk = 0.0026810 k( 244) = ( 0.4404762 0.4404762 0.4404762), wk = 0.0026810 k( 245) = ( 0.4464286 0.4464286 0.4464286), wk = 0.0026810 k( 246) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0026810 k( 247) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0026810 k( 248) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0026810 k( 249) = ( 0.4702381 0.4702381 0.4702381), wk = 0.0026810 k( 250) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0026810 k( 251) = ( 0.4821429 0.4821429 0.4821429), wk = 0.0026810 k( 252) = ( 0.4880952 0.4880952 0.4880952), wk = 0.0026810 k( 253) = ( 0.4940476 0.4940476 0.4940476), wk = 0.0026810 k( 254) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 255) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 k( 256) = ( 0.4926471 0.5000000 0.4926471), wk = 0.0026810 k( 257) = ( 0.4852941 0.5000000 0.4852941), wk = 0.0026810 k( 258) = ( 0.4779412 0.5000000 0.4779412), wk = 0.0026810 k( 259) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0026810 k( 260) = ( 0.4632353 0.5000000 0.4632353), wk = 0.0026810 k( 261) = ( 0.4558823 0.5000000 0.4558823), wk = 0.0026810 k( 262) = ( 0.4485294 0.5000000 0.4485294), wk = 0.0026810 k( 263) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0026810 k( 264) = ( 0.4338235 0.5000000 0.4338235), wk = 0.0026810 k( 265) = ( 0.4264706 0.5000000 0.4264706), wk = 0.0026810 k( 266) = ( 0.4191177 0.5000000 0.4191177), wk = 0.0026810 k( 267) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0026810 k( 268) = ( 0.4044118 0.5000000 0.4044118), wk = 0.0026810 k( 269) = ( 0.3970588 0.5000000 0.3970588), wk = 0.0026810 k( 270) = ( 0.3897059 0.5000000 0.3897059), wk = 0.0026810 k( 271) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0026810 k( 272) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0026810 k( 273) = ( 0.3676471 0.5000000 0.3676471), wk = 0.0026810 k( 274) = ( 0.3602941 0.5000000 0.3602941), wk = 0.0026810 k( 275) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0026810 k( 276) = ( 0.3455882 0.5000000 0.3455882), wk = 0.0026810 k( 277) = ( 0.3382353 0.5000000 0.3382353), wk = 0.0026810 k( 278) = ( 0.3308823 0.5000000 0.3308823), wk = 0.0026810 k( 279) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0026810 k( 280) = ( 0.3161765 0.5000000 0.3161765), wk = 0.0026810 k( 281) = ( 0.3088235 0.5000000 0.3088235), wk = 0.0026810 k( 282) = ( 0.3014706 0.5000000 0.3014706), wk = 0.0026810 k( 283) = ( 0.2941177 0.5000000 0.2941177), wk = 0.0026810 k( 284) = ( 0.2867647 0.5000000 0.2867647), wk = 0.0026810 k( 285) = ( 0.2794118 0.5000000 0.2794118), wk = 0.0026810 k( 286) = ( 0.2720588 0.5000000 0.2720588), wk = 0.0026810 k( 287) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0026810 k( 288) = ( 0.2573529 0.5000000 0.2573529), wk = 0.0026810 k( 289) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0026810 k( 290) = ( 0.2426471 0.5000000 0.2426471), wk = 0.0026810 k( 291) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0026810 k( 292) = ( 0.2279412 0.5000000 0.2279412), wk = 0.0026810 k( 293) = ( 0.2205882 0.5000000 0.2205882), wk = 0.0026810 k( 294) = ( 0.2132353 0.5000000 0.2132353), wk = 0.0026810 k( 295) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0026810 k( 296) = ( 0.1985294 0.5000000 0.1985294), wk = 0.0026810 k( 297) = ( 0.1911765 0.5000000 0.1911765), wk = 0.0026810 k( 298) = ( 0.1838235 0.5000000 0.1838235), wk = 0.0026810 k( 299) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0026810 k( 300) = ( 0.1691177 0.5000000 0.1691177), wk = 0.0026810 k( 301) = ( 0.1617647 0.5000000 0.1617647), wk = 0.0026810 k( 302) = ( 0.1544118 0.5000000 0.1544118), wk = 0.0026810 k( 303) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0026810 k( 304) = ( 0.1397059 0.5000000 0.1397059), wk = 0.0026810 k( 305) = ( 0.1323529 0.5000000 0.1323529), wk = 0.0026810 k( 306) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0026810 k( 307) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0026810 k( 308) = ( 0.1102941 0.5000000 0.1102941), wk = 0.0026810 k( 309) = ( 0.1029412 0.5000000 0.1029412), wk = 0.0026810 k( 310) = ( 0.0955882 0.5000000 0.0955882), wk = 0.0026810 k( 311) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0026810 k( 312) = ( 0.0808824 0.5000000 0.0808824), wk = 0.0026810 k( 313) = ( 0.0735294 0.5000000 0.0735294), wk = 0.0026810 k( 314) = ( 0.0661765 0.5000000 0.0661765), wk = 0.0026810 k( 315) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0026810 k( 316) = ( 0.0514706 0.5000000 0.0514706), wk = 0.0026810 k( 317) = ( 0.0441177 0.5000000 0.0441177), wk = 0.0026810 k( 318) = ( 0.0367647 0.5000000 0.0367647), wk = 0.0026810 k( 319) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0026810 k( 320) = ( 0.0220588 0.5000000 0.0220588), wk = 0.0026810 k( 321) = ( 0.0147059 0.5000000 0.0147059), wk = 0.0026810 k( 322) = ( 0.0073529 0.5000000 0.0073529), wk = 0.0026810 k( 323) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0026810 k( 324) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0026810 k( 325) = ( 0.5000000 0.5000000 0.0102041), wk = 0.0026810 k( 326) = ( 0.5000000 0.5000000 0.0204082), wk = 0.0026810 k( 327) = ( 0.5000000 0.5000000 0.0306122), wk = 0.0026810 k( 328) = ( 0.5000000 0.5000000 0.0408163), wk = 0.0026810 k( 329) = ( 0.5000000 0.5000000 0.0510204), wk = 0.0026810 k( 330) = ( 0.5000000 0.5000000 0.0612245), wk = 0.0026810 k( 331) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0026810 k( 332) = ( 0.5000000 0.5000000 0.0816327), wk = 0.0026810 k( 333) = ( 0.5000000 0.5000000 0.0918367), wk = 0.0026810 k( 334) = ( 0.5000000 0.5000000 0.1020408), wk = 0.0026810 k( 335) = ( 0.5000000 0.5000000 0.1122449), wk = 0.0026810 k( 336) = ( 0.5000000 0.5000000 0.1224490), wk = 0.0026810 k( 337) = ( 0.5000000 0.5000000 0.1326531), wk = 0.0026810 k( 338) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0026810 k( 339) = ( 0.5000000 0.5000000 0.1530612), wk = 0.0026810 k( 340) = ( 0.5000000 0.5000000 0.1632653), wk = 0.0026810 k( 341) = ( 0.5000000 0.5000000 0.1734694), wk = 0.0026810 k( 342) = ( 0.5000000 0.5000000 0.1836735), wk = 0.0026810 k( 343) = ( 0.5000000 0.5000000 0.1938776), wk = 0.0026810 k( 344) = ( 0.5000000 0.5000000 0.2040816), wk = 0.0026810 k( 345) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0026810 k( 346) = ( 0.5000000 0.5000000 0.2244898), wk = 0.0026810 k( 347) = ( 0.5000000 0.5000000 0.2346939), wk = 0.0026810 k( 348) = ( 0.5000000 0.5000000 0.2448980), wk = 0.0026810 k( 349) = ( 0.5000000 0.5000000 0.2551020), wk = 0.0026810 k( 350) = ( 0.5000000 0.5000000 0.2653061), wk = 0.0026810 k( 351) = ( 0.5000000 0.5000000 0.2755102), wk = 0.0026810 k( 352) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0026810 k( 353) = ( 0.5000000 0.5000000 0.2959184), wk = 0.0026810 k( 354) = ( 0.5000000 0.5000000 0.3061224), wk = 0.0026810 k( 355) = ( 0.5000000 0.5000000 0.3163265), wk = 0.0026810 k( 356) = ( 0.5000000 0.5000000 0.3265306), wk = 0.0026810 k( 357) = ( 0.5000000 0.5000000 0.3367347), wk = 0.0026810 k( 358) = ( 0.5000000 0.5000000 0.3469388), wk = 0.0026810 k( 359) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0026810 k( 360) = ( 0.5000000 0.5000000 0.3673469), wk = 0.0026810 k( 361) = ( 0.5000000 0.5000000 0.3775510), wk = 0.0026810 k( 362) = ( 0.5000000 0.5000000 0.3877551), wk = 0.0026810 k( 363) = ( 0.5000000 0.5000000 0.3979592), wk = 0.0026810 k( 364) = ( 0.5000000 0.5000000 0.4081633), wk = 0.0026810 k( 365) = ( 0.5000000 0.5000000 0.4183674), wk = 0.0026810 k( 366) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0026810 k( 367) = ( 0.5000000 0.5000000 0.4387755), wk = 0.0026810 k( 368) = ( 0.5000000 0.5000000 0.4489796), wk = 0.0026810 k( 369) = ( 0.5000000 0.5000000 0.4591837), wk = 0.0026810 k( 370) = ( 0.5000000 0.5000000 0.4693878), wk = 0.0026810 k( 371) = ( 0.5000000 0.5000000 0.4795918), wk = 0.0026810 k( 372) = ( 0.5000000 0.5000000 0.4897959), wk = 0.0026810 k( 373) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0026810 Dense grid: 22575 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 11123 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 94, 24) NL pseudopotentials 0.03 Mb ( 47, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 629) G-vector shells 0.00 Mb ( 193) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 94, 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 : ./RbF.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 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 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 3.8 secs Computing kpt #: 13 total cpu time spent up to now is 3.9 secs Computing kpt #: 14 total cpu time spent up to now is 4.0 secs Computing kpt #: 15 total cpu time spent up to now is 4.1 secs Computing kpt #: 16 total cpu time spent up to now is 4.2 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.4 secs Computing kpt #: 19 total cpu time spent up to now is 4.5 secs Computing kpt #: 20 total cpu time spent up to now is 4.6 secs Computing kpt #: 21 total cpu time spent up to now is 4.8 secs Computing kpt #: 22 total cpu time spent up to now is 5.1 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.3 secs Computing kpt #: 25 total cpu time spent up to now is 5.4 secs Computing kpt #: 26 total cpu time spent up to now is 5.5 secs Computing kpt #: 27 total cpu time spent up to now is 5.6 secs Computing kpt #: 28 total cpu time spent up to now is 5.7 secs Computing kpt #: 29 total cpu time spent up to now is 5.8 secs Computing kpt #: 30 total cpu time spent up to now is 6.0 secs Computing kpt #: 31 total cpu time spent up to now is 6.1 secs Computing kpt #: 32 total cpu time spent up to now is 6.2 secs Computing kpt #: 33 total cpu time spent up to now is 6.3 secs Computing kpt #: 34 total cpu time spent up to now is 6.4 secs Computing kpt #: 35 total cpu time spent up to now is 6.5 secs Computing kpt #: 36 total cpu time spent up to now is 6.6 secs Computing kpt #: 37 total cpu time spent up to now is 6.7 secs Computing kpt #: 38 total cpu time spent up to now is 6.8 secs Computing kpt #: 39 total cpu time spent up to now is 6.9 secs Computing kpt #: 40 total cpu time spent up to now is 7.1 secs Computing kpt #: 41 total cpu time spent up to now is 7.2 secs Computing kpt #: 42 total cpu time spent up to now is 7.3 secs Computing kpt #: 43 total cpu time spent up to now is 7.4 secs Computing kpt #: 44 total cpu time spent up to now is 7.5 secs Computing kpt #: 45 total cpu time spent up to now is 7.6 secs Computing kpt #: 46 total cpu time spent up to now is 7.7 secs Computing kpt #: 47 total cpu time spent up to now is 7.8 secs Computing kpt #: 48 total cpu time spent up to now is 7.9 secs Computing kpt #: 49 total cpu time spent up to now is 8.0 secs Computing kpt #: 50 total cpu time spent up to now is 8.2 secs Computing kpt #: 51 total cpu time spent up to now is 8.3 secs Computing kpt #: 52 total cpu time spent up to now is 8.4 secs Computing kpt #: 53 total cpu time spent up to now is 8.5 secs Computing kpt #: 54 total cpu time spent up to now is 8.6 secs Computing kpt #: 55 total cpu time spent up to now is 8.6 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 9.2 secs Computing kpt #: 62 total cpu time spent up to now is 9.2 secs Computing kpt #: 63 total cpu time spent up to now is 9.3 secs Computing kpt #: 64 total cpu time spent up to now is 9.4 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.6 secs Computing kpt #: 67 total cpu time spent up to now is 9.6 secs Computing kpt #: 68 total cpu time spent up to now is 9.7 secs Computing kpt #: 69 total cpu time spent up to now is 9.8 secs Computing kpt #: 70 total cpu time spent up to now is 9.9 secs Computing kpt #: 71 total cpu time spent up to now is 10.0 secs Computing kpt #: 72 total cpu time spent up to now is 10.1 secs Computing kpt #: 73 total cpu time spent up to now is 10.1 secs Computing kpt #: 74 total cpu time spent up to now is 10.2 secs Computing kpt #: 75 total cpu time spent up to now is 10.3 secs Computing kpt #: 76 total cpu time spent up to now is 10.4 secs Computing kpt #: 77 total cpu time spent up to now is 10.5 secs Computing kpt #: 78 total cpu time spent up to now is 10.6 secs Computing kpt #: 79 total cpu time spent up to now is 10.7 secs Computing kpt #: 80 total cpu time spent up to now is 10.8 secs Computing kpt #: 81 total cpu time spent up to now is 10.9 secs Computing kpt #: 82 total cpu time spent up to now is 11.0 secs Computing kpt #: 83 total cpu time spent up to now is 11.1 secs Computing kpt #: 84 total cpu time spent up to now is 11.2 secs Computing kpt #: 85 total cpu time spent up to now is 11.3 secs Computing kpt #: 86 total cpu time spent up to now is 11.4 secs Computing kpt #: 87 total cpu time spent up to now is 11.5 secs Computing kpt #: 88 total cpu time spent up to now is 11.5 secs Computing kpt #: 89 total cpu time spent up to now is 11.6 secs Computing kpt #: 90 total cpu time spent up to now is 11.7 secs Computing kpt #: 91 total cpu time spent up to now is 11.8 secs Computing kpt #: 92 total cpu time spent up to now is 11.9 secs Computing kpt #: 93 total cpu time spent up to now is 12.0 secs Computing kpt #: 94 total cpu time spent up to now is 12.1 secs Computing kpt #: 95 total cpu time spent up to now is 12.2 secs Computing kpt #: 96 total cpu time spent up to now is 12.2 secs Computing kpt #: 97 total cpu time spent up to now is 12.3 secs Computing kpt #: 98 total cpu time spent up to now is 12.4 secs Computing kpt #: 99 total cpu time spent up to now is 12.5 secs Computing kpt #: 100 total cpu time spent up to now is 12.6 secs Computing kpt #: 101 total cpu time spent up to now is 12.7 secs Computing kpt #: 102 total cpu time spent up to now is 12.7 secs Computing kpt #: 103 total cpu time spent up to now is 12.8 secs Computing kpt #: 104 total cpu time spent up to now is 12.9 secs Computing kpt #: 105 total cpu time spent up to now is 13.0 secs Computing kpt #: 106 total cpu time spent up to now is 13.1 secs Computing kpt #: 107 total cpu time spent up to now is 13.2 secs Computing kpt #: 108 total cpu time spent up to now is 13.3 secs Computing kpt #: 109 total cpu time spent up to now is 13.3 secs Computing kpt #: 110 total cpu time spent up to now is 13.4 secs Computing kpt #: 111 total cpu time spent up to now is 13.5 secs Computing kpt #: 112 total cpu time spent up to now is 13.6 secs Computing kpt #: 113 total cpu time spent up to now is 13.7 secs Computing kpt #: 114 total cpu time spent up to now is 13.8 secs Computing kpt #: 115 total cpu time spent up to now is 13.9 secs Computing kpt #: 116 total cpu time spent up to now is 14.0 secs Computing kpt #: 117 total cpu time spent up to now is 14.1 secs Computing kpt #: 118 total cpu time spent up to now is 14.2 secs Computing kpt #: 119 total cpu time spent up to now is 14.3 secs Computing kpt #: 120 total cpu time spent up to now is 14.4 secs Computing kpt #: 121 total cpu time spent up to now is 14.5 secs Computing kpt #: 122 total cpu time spent up to now is 14.6 secs Computing kpt #: 123 total cpu time spent up to now is 14.7 secs Computing kpt #: 124 total cpu time spent up to now is 14.8 secs Computing kpt #: 125 total cpu time spent up to now is 14.9 secs Computing kpt #: 126 total cpu time spent up to now is 15.0 secs Computing kpt #: 127 total cpu time spent up to now is 15.1 secs Computing kpt #: 128 total cpu time spent up to now is 15.2 secs Computing kpt #: 129 total cpu time spent up to now is 15.3 secs Computing kpt #: 130 total cpu time spent up to now is 15.4 secs Computing kpt #: 131 total cpu time spent up to now is 15.4 secs Computing kpt #: 132 total cpu time spent up to now is 15.5 secs Computing kpt #: 133 total cpu time spent up to now is 15.6 secs Computing kpt #: 134 total cpu time spent up to now is 15.7 secs Computing kpt #: 135 total cpu time spent up to now is 15.8 secs Computing kpt #: 136 total cpu time spent up to now is 15.8 secs Computing kpt #: 137 total cpu time spent up to now is 15.9 secs Computing kpt #: 138 total cpu time spent up to now is 16.0 secs Computing kpt #: 139 total cpu time spent up to now is 16.1 secs Computing kpt #: 140 total cpu time spent up to now is 16.2 secs Computing kpt #: 141 total cpu time spent up to now is 16.2 secs Computing kpt #: 142 total cpu time spent up to now is 16.3 secs Computing kpt #: 143 total cpu time spent up to now is 16.4 secs Computing kpt #: 144 total cpu time spent up to now is 16.5 secs Computing kpt #: 145 total cpu time spent up to now is 16.6 secs Computing kpt #: 146 total cpu time spent up to now is 16.7 secs Computing kpt #: 147 total cpu time spent up to now is 16.7 secs Computing kpt #: 148 total cpu time spent up to now is 16.8 secs Computing kpt #: 149 total cpu time spent up to now is 16.9 secs Computing kpt #: 150 total cpu time spent up to now is 17.0 secs Computing kpt #: 151 total cpu time spent up to now is 17.1 secs Computing kpt #: 152 total cpu time spent up to now is 17.2 secs Computing kpt #: 153 total cpu time spent up to now is 17.3 secs Computing kpt #: 154 total cpu time spent up to now is 17.4 secs Computing kpt #: 155 total cpu time spent up to now is 17.5 secs Computing kpt #: 156 total cpu time spent up to now is 17.6 secs Computing kpt #: 157 total cpu time spent up to now is 17.7 secs Computing kpt #: 158 total cpu time spent up to now is 17.8 secs Computing kpt #: 159 total cpu time spent up to now is 18.0 secs Computing kpt #: 160 total cpu time spent up to now is 18.1 secs Computing kpt #: 161 total cpu time spent up to now is 18.2 secs Computing kpt #: 162 total cpu time spent up to now is 18.3 secs Computing kpt #: 163 total cpu time spent up to now is 18.4 secs Computing kpt #: 164 total cpu time spent up to now is 18.6 secs Computing kpt #: 165 total cpu time spent up to now is 18.7 secs Computing kpt #: 166 total cpu time spent up to now is 18.9 secs Computing kpt #: 167 total cpu time spent up to now is 19.1 secs Computing kpt #: 168 total cpu time spent up to now is 19.2 secs Computing kpt #: 169 total cpu time spent up to now is 19.3 secs Computing kpt #: 170 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 19.6 secs Computing kpt #: 173 total cpu time spent up to now is 19.8 secs Computing kpt #: 174 total cpu time spent up to now is 20.0 secs Computing kpt #: 175 total cpu time spent up to now is 20.1 secs Computing kpt #: 176 total cpu time spent up to now is 20.3 secs Computing kpt #: 177 total cpu time spent up to now is 20.5 secs Computing kpt #: 178 total cpu time spent up to now is 20.6 secs Computing kpt #: 179 total cpu time spent up to now is 20.8 secs Computing kpt #: 180 total cpu time spent up to now is 21.0 secs Computing kpt #: 181 total cpu time spent up to now is 21.1 secs Computing kpt #: 182 total cpu time spent up to now is 21.3 secs Computing kpt #: 183 total cpu time spent up to now is 21.5 secs Computing kpt #: 184 total cpu time spent up to now is 21.6 secs Computing kpt #: 185 total cpu time spent up to now is 21.8 secs Computing kpt #: 186 total cpu time spent up to now is 21.9 secs Computing kpt #: 187 total cpu time spent up to now is 22.1 secs Computing kpt #: 188 total cpu time spent up to now is 22.3 secs Computing kpt #: 189 total cpu time spent up to now is 22.4 secs Computing kpt #: 190 total cpu time spent up to now is 22.5 secs Computing kpt #: 191 total cpu time spent up to now is 22.7 secs Computing kpt #: 192 total cpu time spent up to now is 22.9 secs Computing kpt #: 193 total cpu time spent up to now is 23.0 secs Computing kpt #: 194 total cpu time spent up to now is 23.1 secs Computing kpt #: 195 total cpu time spent up to now is 23.2 secs Computing kpt #: 196 total cpu time spent up to now is 23.3 secs Computing kpt #: 197 total cpu time spent up to now is 23.4 secs Computing kpt #: 198 total cpu time spent up to now is 23.5 secs Computing kpt #: 199 total cpu time spent up to now is 23.6 secs Computing kpt #: 200 total cpu time spent up to now is 23.8 secs Computing kpt #: 201 total cpu time spent up to now is 23.9 secs Computing kpt #: 202 total cpu time spent up to now is 24.0 secs Computing kpt #: 203 total cpu time spent up to now is 24.1 secs Computing kpt #: 204 total cpu time spent up to now is 24.2 secs Computing kpt #: 205 total cpu time spent up to now is 24.3 secs Computing kpt #: 206 total cpu time spent up to now is 24.5 secs Computing kpt #: 207 total cpu time spent up to now is 24.6 secs Computing kpt #: 208 total cpu time spent up to now is 24.7 secs Computing kpt #: 209 total cpu time spent up to now is 24.8 secs Computing kpt #: 210 total cpu time spent up to now is 24.9 secs Computing kpt #: 211 total cpu time spent up to now is 25.0 secs Computing kpt #: 212 total cpu time spent up to now is 25.1 secs Computing kpt #: 213 total cpu time spent up to now is 25.2 secs Computing kpt #: 214 total cpu time spent up to now is 25.3 secs Computing kpt #: 215 total cpu time spent up to now is 25.4 secs Computing kpt #: 216 total cpu time spent up to now is 25.5 secs Computing kpt #: 217 total cpu time spent up to now is 25.6 secs Computing kpt #: 218 total cpu time spent up to now is 25.7 secs Computing kpt #: 219 total cpu time spent up to now is 25.8 secs Computing kpt #: 220 total cpu time spent up to now is 25.9 secs Computing kpt #: 221 total cpu time spent up to now is 26.0 secs Computing kpt #: 222 total cpu time spent up to now is 26.1 secs Computing kpt #: 223 total cpu time spent up to now is 26.2 secs Computing kpt #: 224 total cpu time spent up to now is 26.3 secs Computing kpt #: 225 total cpu time spent up to now is 26.4 secs Computing kpt #: 226 total cpu time spent up to now is 26.5 secs Computing kpt #: 227 total cpu time spent up to now is 26.6 secs Computing kpt #: 228 total cpu time spent up to now is 26.7 secs Computing kpt #: 229 total cpu time spent up to now is 26.8 secs Computing kpt #: 230 total cpu time spent up to now is 26.9 secs Computing kpt #: 231 total cpu time spent up to now is 27.0 secs Computing kpt #: 232 total cpu time spent up to now is 27.1 secs Computing kpt #: 233 total cpu time spent up to now is 27.2 secs Computing kpt #: 234 total cpu time spent up to now is 27.3 secs Computing kpt #: 235 total cpu time spent up to now is 27.5 secs Computing kpt #: 236 total cpu time spent up to now is 27.6 secs Computing kpt #: 237 total cpu time spent up to now is 27.7 secs Computing kpt #: 238 total cpu time spent up to now is 27.8 secs Computing kpt #: 239 total cpu time spent up to now is 27.9 secs Computing kpt #: 240 total cpu time spent up to now is 28.0 secs Computing kpt #: 241 total cpu time spent up to now is 28.1 secs Computing kpt #: 242 total cpu time spent up to now is 28.3 secs Computing kpt #: 243 total cpu time spent up to now is 28.4 secs Computing kpt #: 244 total cpu time spent up to now is 28.5 secs Computing kpt #: 245 total cpu time spent up to now is 28.6 secs Computing kpt #: 246 total cpu time spent up to now is 28.8 secs Computing kpt #: 247 total cpu time spent up to now is 28.9 secs Computing kpt #: 248 total cpu time spent up to now is 29.0 secs Computing kpt #: 249 total cpu time spent up to now is 29.2 secs Computing kpt #: 250 total cpu time spent up to now is 29.3 secs Computing kpt #: 251 total cpu time spent up to now is 29.4 secs Computing kpt #: 252 total cpu time spent up to now is 29.5 secs Computing kpt #: 253 total cpu time spent up to now is 29.6 secs Computing kpt #: 254 total cpu time spent up to now is 29.8 secs Computing kpt #: 255 total cpu time spent up to now is 29.9 secs Computing kpt #: 256 total cpu time spent up to now is 30.0 secs Computing kpt #: 257 total cpu time spent up to now is 30.1 secs Computing kpt #: 258 total cpu time spent up to now is 30.2 secs Computing kpt #: 259 total cpu time spent up to now is 30.3 secs Computing kpt #: 260 total cpu time spent up to now is 30.5 secs Computing kpt #: 261 total cpu time spent up to now is 30.6 secs Computing kpt #: 262 total cpu time spent up to now is 30.7 secs Computing kpt #: 263 total cpu time spent up to now is 30.8 secs Computing kpt #: 264 total cpu time spent up to now is 30.9 secs Computing kpt #: 265 total cpu time spent up to now is 31.0 secs Computing kpt #: 266 total cpu time spent up to now is 31.1 secs Computing kpt #: 267 total cpu time spent up to now is 31.2 secs Computing kpt #: 268 total cpu time spent up to now is 31.3 secs Computing kpt #: 269 total cpu time spent up to now is 31.4 secs Computing kpt #: 270 total cpu time spent up to now is 31.5 secs Computing kpt #: 271 total cpu time spent up to now is 31.6 secs Computing kpt #: 272 total cpu time spent up to now is 31.8 secs Computing kpt #: 273 total cpu time spent up to now is 31.9 secs Computing kpt #: 274 total cpu time spent up to now is 32.0 secs Computing kpt #: 275 total cpu time spent up to now is 32.1 secs Computing kpt #: 276 total cpu time spent up to now is 32.2 secs Computing kpt #: 277 total cpu time spent up to now is 32.3 secs Computing kpt #: 278 total cpu time spent up to now is 32.4 secs Computing kpt #: 279 total cpu time spent up to now is 32.5 secs Computing kpt #: 280 total cpu time spent up to now is 32.6 secs Computing kpt #: 281 total cpu time spent up to now is 32.7 secs Computing kpt #: 282 total cpu time spent up to now is 32.8 secs Computing kpt #: 283 total cpu time spent up to now is 32.9 secs Computing kpt #: 284 total cpu time spent up to now is 33.0 secs Computing kpt #: 285 total cpu time spent up to now is 33.1 secs Computing kpt #: 286 total cpu time spent up to now is 33.2 secs Computing kpt #: 287 total cpu time spent up to now is 33.3 secs Computing kpt #: 288 total cpu time spent up to now is 33.4 secs Computing kpt #: 289 total cpu time spent up to now is 33.5 secs Computing kpt #: 290 total cpu time spent up to now is 33.6 secs Computing kpt #: 291 total cpu time spent up to now is 33.7 secs Computing kpt #: 292 total cpu time spent up to now is 33.7 secs Computing kpt #: 293 total cpu time spent up to now is 33.8 secs Computing kpt #: 294 total cpu time spent up to now is 33.9 secs Computing kpt #: 295 total cpu time spent up to now is 34.0 secs Computing kpt #: 296 total cpu time spent up to now is 34.1 secs Computing kpt #: 297 total cpu time spent up to now is 34.1 secs Computing kpt #: 298 total cpu time spent up to now is 34.2 secs Computing kpt #: 299 total cpu time spent up to now is 34.3 secs Computing kpt #: 300 total cpu time spent up to now is 34.4 secs Computing kpt #: 301 total cpu time spent up to now is 34.4 secs Computing kpt #: 302 total cpu time spent up to now is 34.5 secs Computing kpt #: 303 total cpu time spent up to now is 34.6 secs Computing kpt #: 304 total cpu time spent up to now is 34.7 secs Computing kpt #: 305 total cpu time spent up to now is 34.7 secs Computing kpt #: 306 total cpu time spent up to now is 34.8 secs Computing kpt #: 307 total cpu time spent up to now is 34.9 secs Computing kpt #: 308 total cpu time spent up to now is 35.0 secs Computing kpt #: 309 total cpu time spent up to now is 35.0 secs Computing kpt #: 310 total cpu time spent up to now is 35.1 secs Computing kpt #: 311 total cpu time spent up to now is 35.2 secs Computing kpt #: 312 total cpu time spent up to now is 35.2 secs Computing kpt #: 313 total cpu time spent up to now is 35.3 secs Computing kpt #: 314 total cpu time spent up to now is 35.4 secs Computing kpt #: 315 total cpu time spent up to now is 35.5 secs Computing kpt #: 316 total cpu time spent up to now is 35.5 secs Computing kpt #: 317 total cpu time spent up to now is 35.6 secs Computing kpt #: 318 total cpu time spent up to now is 35.7 secs Computing kpt #: 319 total cpu time spent up to now is 35.8 secs Computing kpt #: 320 total cpu time spent up to now is 35.9 secs Computing kpt #: 321 total cpu time spent up to now is 36.0 secs Computing kpt #: 322 total cpu time spent up to now is 36.1 secs Computing kpt #: 323 total cpu time spent up to now is 36.2 secs Computing kpt #: 324 total cpu time spent up to now is 36.3 secs Computing kpt #: 325 total cpu time spent up to now is 36.4 secs Computing kpt #: 326 total cpu time spent up to now is 36.4 secs Computing kpt #: 327 total cpu time spent up to now is 36.5 secs Computing kpt #: 328 total cpu time spent up to now is 36.6 secs Computing kpt #: 329 total cpu time spent up to now is 36.7 secs Computing kpt #: 330 total cpu time spent up to now is 36.8 secs Computing kpt #: 331 total cpu time spent up to now is 36.8 secs Computing kpt #: 332 total cpu time spent up to now is 36.9 secs Computing kpt #: 333 total cpu time spent up to now is 37.0 secs Computing kpt #: 334 total cpu time spent up to now is 37.1 secs Computing kpt #: 335 total cpu time spent up to now is 37.1 secs Computing kpt #: 336 total cpu time spent up to now is 37.2 secs Computing kpt #: 337 total cpu time spent up to now is 37.3 secs Computing kpt #: 338 total cpu time spent up to now is 37.4 secs Computing kpt #: 339 total cpu time spent up to now is 37.4 secs Computing kpt #: 340 total cpu time spent up to now is 37.5 secs Computing kpt #: 341 total cpu time spent up to now is 37.6 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 37.8 secs Computing kpt #: 346 total cpu time spent up to now is 37.9 secs Computing kpt #: 347 total cpu time spent up to now is 38.0 secs Computing kpt #: 348 total cpu time spent up to now is 38.0 secs Computing kpt #: 349 total cpu time spent up to now is 38.1 secs Computing kpt #: 350 total cpu time spent up to now is 38.2 secs Computing kpt #: 351 total cpu time spent up to now is 38.3 secs Computing kpt #: 352 total cpu time spent up to now is 38.3 secs Computing kpt #: 353 total cpu time spent up to now is 38.4 secs Computing kpt #: 354 total cpu time spent up to now is 38.5 secs Computing kpt #: 355 total cpu time spent up to now is 38.5 secs Computing kpt #: 356 total cpu time spent up to now is 38.6 secs Computing kpt #: 357 total cpu time spent up to now is 38.7 secs Computing kpt #: 358 total cpu time spent up to now is 38.8 secs Computing kpt #: 359 total cpu time spent up to now is 38.8 secs Computing kpt #: 360 total cpu time spent up to now is 38.9 secs Computing kpt #: 361 total cpu time spent up to now is 39.0 secs Computing kpt #: 362 total cpu time spent up to now is 39.1 secs Computing kpt #: 363 total cpu time spent up to now is 39.1 secs Computing kpt #: 364 total cpu time spent up to now is 39.2 secs Computing kpt #: 365 total cpu time spent up to now is 39.3 secs Computing kpt #: 366 total cpu time spent up to now is 39.4 secs Computing kpt #: 367 total cpu time spent up to now is 39.5 secs Computing kpt #: 368 total cpu time spent up to now is 39.6 secs Computing kpt #: 369 total cpu time spent up to now is 39.7 secs Computing kpt #: 370 total cpu time spent up to now is 39.8 secs Computing kpt #: 371 total cpu time spent up to now is 39.9 secs Computing kpt #: 372 total cpu time spent up to now is 40.0 secs Computing kpt #: 373 total cpu time spent up to now is 40.2 secs ethr = 6.25E-08, avg # of iterations = 19.9 total cpu time spent up to now is 40.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -19.1219 -19.1219 -14.2935 -14.2935 -2.8953 -2.8953 -1.9860 -1.9860 -1.9860 -1.9860 4.5047 4.5047 4.6132 4.6132 4.6132 4.6132 11.6306 11.6306 12.3147 12.3147 12.3147 12.3147 20.0654 20.0654 k = 0.0000 0.0102-0.0000 ( 1365 PWs) bands (ev): -19.1216 -19.1216 -14.2936 -14.2936 -2.8957 -2.8957 -1.9871 -1.9871 -1.9857 -1.9857 4.5040 4.5040 4.6120 4.6120 4.6129 4.6129 11.6341 11.6341 12.3157 12.3157 12.3185 12.3185 20.0628 20.0643 k = 0.0000 0.0204-0.0000 ( 1365 PWs) bands (ev): -19.1207 -19.1207 -14.2940 -14.2940 -2.8968 -2.8968 -1.9904 -1.9904 -1.9848 -1.9848 4.5019 4.5019 4.6086 4.6086 4.6120 4.6120 11.6447 11.6447 12.3185 12.3185 12.3298 12.3298 20.0494 20.0494 k = 0.0000 0.0306-0.0000 ( 1365 PWs) bands (ev): -19.1192 -19.1192 -14.2947 -14.2947 -2.8986 -2.8986 -1.9957 -1.9957 -1.9833 -1.9833 4.4983 4.4983 4.6029 4.6029 4.6104 4.6104 11.6620 11.6620 12.3232 12.3232 12.3488 12.3488 20.0296 20.0296 k = 0.0000 0.0408-0.0000 ( 1365 PWs) bands (ev): -19.1171 -19.1171 -14.2956 -14.2956 -2.9013 -2.9013 -2.0030 -2.0030 -1.9813 -1.9813 4.4930 4.4930 4.5954 4.5954 4.6083 4.6083 11.6861 11.6861 12.3299 12.3299 12.3754 12.3754 20.0023 20.0024 k = 0.0000 0.0510-0.0000 ( 1362 PWs) bands (ev): -19.1145 -19.1145 -14.2968 -14.2968 -2.9047 -2.9047 -2.0123 -2.0123 -1.9786 -1.9786 4.4858 4.4858 4.5863 4.5863 4.6055 4.6055 11.7164 11.7164 12.3384 12.3384 12.4099 12.4099 19.9680 19.9680 k = 0.0000 0.0612-0.0000 ( 1370 PWs) bands (ev): -19.1113 -19.1113 -14.2983 -14.2983 -2.9092 -2.9092 -2.0232 -2.0232 -1.9753 -1.9753 4.4762 4.4762 4.5762 4.5762 4.6022 4.6022 11.7527 11.7527 12.3487 12.3487 12.4524 12.4524 19.9269 19.9269 k = 0.0000 0.0714-0.0000 ( 1370 PWs) bands (ev): -19.1075 -19.1075 -14.3000 -14.3000 -2.9146 -2.9146 -2.0356 -2.0356 -1.9715 -1.9715 4.4638 4.4638 4.5656 4.5656 4.5982 4.5982 11.7944 11.7944 12.3609 12.3609 12.5029 12.5029 19.8797 19.8797 k = 0.0000 0.0816-0.0000 ( 1370 PWs) bands (ev): -19.1031 -19.1031 -14.3019 -14.3019 -2.9212 -2.9212 -2.0494 -2.0494 -1.9672 -1.9672 4.4484 4.4484 4.5550 4.5550 4.5937 4.5937 11.8411 11.8411 12.3750 12.3750 12.5618 12.5618 19.8270 19.8270 k = 0.0000 0.0918-0.0000 ( 1370 PWs) bands (ev): -19.0983 -19.0983 -14.3042 -14.3042 -2.9289 -2.9289 -2.0642 -2.0642 -1.9623 -1.9623 4.4297 4.4297 4.5447 4.5447 4.5886 4.5886 11.8923 11.8923 12.3908 12.3908 12.6290 12.6290 19.7693 19.7693 k = 0.0000 0.1020-0.0000 ( 1370 PWs) bands (ev): -19.0929 -19.0929 -14.3066 -14.3066 -2.9381 -2.9381 -2.0797 -2.0797 -1.9569 -1.9569 4.4079 4.4079 4.5348 4.5348 4.5830 4.5830 11.9474 11.9474 12.4084 12.4084 12.7047 12.7047 19.7072 19.7072 k = 0.0000 0.1122-0.0000 ( 1378 PWs) bands (ev): -19.0870 -19.0870 -14.3093 -14.3093 -2.9487 -2.9487 -2.0958 -2.0958 -1.9510 -1.9510 4.3830 4.3830 4.5254 4.5254 4.5768 4.5768 12.0060 12.0060 12.4277 12.4277 12.7889 12.7889 19.6414 19.6414 k = 0.0000 0.1224-0.0000 ( 1382 PWs) bands (ev): -19.0806 -19.0806 -14.3123 -14.3123 -2.9609 -2.9609 -2.1120 -2.1120 -1.9446 -1.9446 4.3554 4.3554 4.5163 4.5163 4.5701 4.5701 12.0676 12.0676 12.4488 12.4488 12.8815 12.8815 19.5725 19.5725 k = 0.0000 0.1327-0.0000 ( 1382 PWs) bands (ev): -19.0738 -19.0738 -14.3154 -14.3154 -2.9748 -2.9748 -2.1282 -2.1282 -1.9377 -1.9377 4.3256 4.3256 4.5074 4.5074 4.5630 4.5630 12.1319 12.1319 12.4715 12.4715 12.9825 12.9825 19.5009 19.5009 k = 0.0000 0.1429-0.0000 ( 1382 PWs) bands (ev): -19.0666 -19.0666 -14.3188 -14.3188 -2.9905 -2.9905 -2.1439 -2.1439 -1.9304 -1.9304 4.2937 4.2937 4.4986 4.4986 4.5553 4.5553 12.1984 12.1984 12.4958 12.4958 13.0915 13.0915 19.4273 19.4273 k = 0.0000 0.1531-0.0000 ( 1382 PWs) bands (ev): -19.0589 -19.0589 -14.3224 -14.3224 -3.0081 -3.0081 -2.1591 -2.1591 -1.9227 -1.9227 4.2602 4.2602 4.4897 4.4897 4.5473 4.5473 12.2670 12.2670 12.5217 12.5217 13.2083 13.2083 19.3522 19.3522 k = 0.0000 0.1633-0.0000 ( 1382 PWs) bands (ev): -19.0509 -19.0509 -14.3262 -14.3262 -3.0277 -3.0277 -2.1734 -2.1734 -1.9147 -1.9147 4.2252 4.2252 4.4808 4.4808 4.5388 4.5388 12.3374 12.3374 12.5491 12.5491 13.3326 13.3326 19.2759 19.2759 k = 0.0000 0.1735-0.0000 ( 1402 PWs) bands (ev): -19.0425 -19.0425 -14.3302 -14.3302 -3.0492 -3.0492 -2.1867 -2.1867 -1.9063 -1.9063 4.1890 4.1890 4.4717 4.4717 4.5299 4.5299 12.4093 12.4093 12.5779 12.5779 13.4639 13.4639 19.1990 19.1990 k = 0.0000 0.1837-0.0000 ( 1402 PWs) bands (ev): -19.0338 -19.0338 -14.3343 -14.3343 -3.0726 -3.0726 -2.1988 -2.1988 -1.8975 -1.8975 4.1520 4.1520 4.4626 4.4626 4.5207 4.5207 12.4826 12.4826 12.6082 12.6082 13.6017 13.6017 19.1219 19.1219 k = 0.0000 0.1939-0.0000 ( 1398 PWs) bands (ev): -19.0248 -19.0248 -14.3386 -14.3386 -3.0978 -3.0978 -2.2095 -2.2095 -1.8885 -1.8885 4.1142 4.1142 4.4533 4.4533 4.5112 4.5112 12.5572 12.5572 12.6398 12.6398 13.7456 13.7456 19.0449 19.0449 k = 0.0000 0.2041-0.0000 ( 1398 PWs) bands (ev): -19.0155 -19.0155 -14.3431 -14.3431 -3.1247 -3.1247 -2.2190 -2.2190 -1.8792 -1.8792 4.0760 4.0760 4.4438 4.4438 4.5013 4.5013 12.6328 12.6328 12.6726 12.6726 13.8949 13.8949 18.9683 18.9683 k = 0.0000 0.2143-0.0000 ( 1406 PWs) bands (ev): -19.0061 -19.0061 -14.3477 -14.3477 -3.1532 -3.1532 -2.2270 -2.2270 -1.8697 -1.8697 4.0374 4.0374 4.4342 4.4342 4.4912 4.4912 12.7066 12.7066 12.7093 12.7093 14.0491 14.0491 18.8925 18.8925 k = 0.0000 0.2245-0.0000 ( 1406 PWs) bands (ev): -18.9964 -18.9964 -14.3525 -14.3525 -3.1831 -3.1831 -2.2337 -2.2337 -1.8600 -1.8600 3.9987 3.9987 4.4245 4.4245 4.4809 4.4809 12.7416 12.7416 12.7866 12.7866 14.2076 14.2076 18.8177 18.8177 k = 0.0000 0.2347-0.0000 ( 1406 PWs) bands (ev): -18.9866 -18.9866 -14.3573 -14.3573 -3.2141 -3.2141 -2.2391 -2.2391 -1.8502 -1.8502 3.9601 3.9601 4.4148 4.4148 4.4705 4.4705 12.7776 12.7776 12.8644 12.8644 14.3698 14.3698 18.7443 18.7443 k = 0.0000 0.2449-0.0000 ( 1406 PWs) bands (ev): -18.9767 -18.9767 -14.3622 -14.3622 -3.2461 -3.2461 -2.2432 -2.2432 -1.8403 -1.8403 3.9216 3.9216 4.4049 4.4049 4.4599 4.4599 12.8145 12.8145 12.9427 12.9427 14.5350 14.5350 18.6723 18.6723 k = 0.0000 0.2551-0.0000 ( 1406 PWs) bands (ev): -18.9667 -18.9667 -14.3672 -14.3672 -3.2789 -3.2789 -2.2462 -2.2462 -1.8303 -1.8303 3.8835 3.8835 4.3950 4.3950 4.4492 4.4492 12.8521 12.8521 13.0211 13.0211 14.7026 14.7026 18.6021 18.6021 k = 0.0000 0.2653-0.0000 ( 1406 PWs) bands (ev): -18.9567 -18.9567 -14.3722 -14.3722 -3.3121 -3.3121 -2.2481 -2.2481 -1.8203 -1.8203 3.8460 3.8460 4.3852 4.3852 4.4385 4.4385 12.8903 12.8903 13.0996 13.0996 14.8718 14.8718 18.5337 18.5337 k = 0.0000 0.2755-0.0000 ( 1410 PWs) bands (ev): -18.9468 -18.9468 -14.3773 -14.3773 -3.3456 -3.3456 -2.2491 -2.2491 -1.8103 -1.8103 3.8091 3.8091 4.3753 4.3753 4.4277 4.4277 12.9290 12.9290 13.1778 13.1778 15.0419 15.0419 18.4674 18.4674 k = 0.0000 0.2857-0.0000 ( 1410 PWs) bands (ev): -18.9368 -18.9368 -14.3823 -14.3823 -3.3791 -3.3791 -2.2492 -2.2492 -1.8003 -1.8003 3.7729 3.7729 4.3656 4.3656 4.4171 4.4171 12.9681 12.9681 13.2556 13.2556 15.2120 15.2120 18.4034 18.4034 k = 0.0000 0.2959-0.0000 ( 1418 PWs) bands (ev): -18.9270 -18.9270 -14.3874 -14.3874 -3.4125 -3.4125 -2.2486 -2.2486 -1.7905 -1.7905 3.7377 3.7377 4.3559 4.3559 4.4064 4.4064 13.0073 13.0073 13.3328 13.3328 15.3813 15.3813 18.3416 18.3416 k = 0.0000 0.3061-0.0000 ( 1418 PWs) bands (ev): -18.9173 -18.9173 -14.3924 -14.3924 -3.4454 -3.4454 -2.2474 -2.2474 -1.7808 -1.7808 3.7035 3.7035 4.3464 4.3464 4.3960 4.3960 13.0466 13.0466 13.4090 13.4090 15.5491 15.5491 18.2823 18.2823 k = 0.0000 0.3163-0.0000 ( 1422 PWs) bands (ev): -18.9078 -18.9078 -14.3973 -14.3973 -3.4778 -3.4778 -2.2456 -2.2456 -1.7713 -1.7713 3.6704 3.6704 4.3370 4.3370 4.3857 4.3857 13.0857 13.0857 13.4841 13.4841 15.7143 15.7143 18.2256 18.2256 k = 0.0000 0.3265-0.0000 ( 1414 PWs) bands (ev): -18.8985 -18.8985 -14.4022 -14.4022 -3.5093 -3.5093 -2.2434 -2.2434 -1.7620 -1.7620 3.6385 3.6385 4.3279 4.3279 4.3756 4.3756 13.1245 13.1245 13.5577 13.5577 15.8760 15.8760 18.1716 18.1716 k = 0.0000 0.3367-0.0000 ( 1414 PWs) bands (ev): -18.8895 -18.8895 -14.4069 -14.4069 -3.5399 -3.5399 -2.2409 -2.2409 -1.7530 -1.7530 3.6080 3.6080 4.3191 4.3191 4.3658 4.3658 13.1628 13.1628 13.6296 13.6296 16.0334 16.0334 18.1203 18.1203 k = 0.0000 0.3469-0.0000 ( 1418 PWs) bands (ev): -18.8808 -18.8808 -14.4115 -14.4115 -3.5694 -3.5694 -2.2381 -2.2381 -1.7443 -1.7443 3.5788 3.5788 4.3106 4.3106 4.3564 4.3564 13.2003 13.2003 13.6995 13.6995 16.1853 16.1853 18.0718 18.0718 k = 0.0000 0.3571-0.0000 ( 1414 PWs) bands (ev): -18.8724 -18.8724 -14.4160 -14.4160 -3.5977 -3.5977 -2.2351 -2.2351 -1.7359 -1.7359 3.5512 3.5512 4.3024 4.3024 4.3473 4.3473 13.2369 13.2369 13.7670 13.7670 16.3309 16.3309 18.0262 18.0262 k = 0.0000 0.3673-0.0000 ( 1414 PWs) bands (ev): -18.8645 -18.8645 -14.4202 -14.4202 -3.6245 -3.6245 -2.2320 -2.2320 -1.7279 -1.7279 3.5252 3.5252 4.2946 4.2946 4.3386 4.3386 13.2724 13.2724 13.8319 13.8319 16.4692 16.4692 17.9836 17.9836 k = 0.0000 0.3776-0.0000 ( 1406 PWs) bands (ev): -18.8569 -18.8569 -14.4243 -14.4243 -3.6498 -3.6498 -2.2289 -2.2289 -1.7204 -1.7204 3.5008 3.5008 4.2872 4.2872 4.3304 4.3304 13.3065 13.3065 13.8938 13.8938 16.5994 16.5994 17.9439 17.9439 k = 0.0000 0.3878-0.0000 ( 1406 PWs) bands (ev): -18.8498 -18.8498 -14.4281 -14.4281 -3.6735 -3.6735 -2.2258 -2.2258 -1.7133 -1.7133 3.4781 3.4781 4.2802 4.2802 4.3226 4.3226 13.3389 13.3389 13.9524 13.9524 16.7207 16.7207 17.9073 17.9073 k = 0.0000 0.3980-0.0000 ( 1406 PWs) bands (ev): -18.8432 -18.8432 -14.4317 -14.4317 -3.6954 -3.6954 -2.2228 -2.2228 -1.7067 -1.7067 3.4572 3.4572 4.2738 4.2738 4.3154 4.3154 13.3695 13.3695 14.0074 14.0074 16.8324 16.8324 17.8737 17.8737 k = 0.0000 0.4082-0.0000 ( 1406 PWs) bands (ev): -18.8371 -18.8371 -14.4350 -14.4350 -3.7156 -3.7156 -2.2199 -2.2199 -1.7006 -1.7006 3.4381 3.4381 4.2678 4.2678 4.3088 4.3088 13.3981 13.3981 14.0584 14.0584 16.9340 16.9340 17.8433 17.8433 k = 0.0000 0.4184-0.0000 ( 1414 PWs) bands (ev): -18.8316 -18.8316 -14.4380 -14.4380 -3.7338 -3.7338 -2.2172 -2.2172 -1.6951 -1.6951 3.4209 3.4209 4.2624 4.2624 4.3028 4.3028 13.4244 13.4244 14.1051 14.1051 17.0251 17.0251 17.8159 17.8159 k = 0.0000 0.4286-0.0000 ( 1414 PWs) bands (ev): -18.8267 -18.8267 -14.4407 -14.4407 -3.7500 -3.7500 -2.2147 -2.2147 -1.6902 -1.6902 3.4056 3.4056 4.2576 4.2576 4.2973 4.2973 13.4481 13.4481 14.1472 14.1472 17.1053 17.1053 17.7918 17.7918 k = 0.0000 0.4388-0.0000 ( 1414 PWs) bands (ev): -18.8223 -18.8223 -14.4431 -14.4431 -3.7642 -3.7642 -2.2125 -2.2125 -1.6858 -1.6858 3.3923 3.3923 4.2533 4.2533 4.2926 4.2926 13.4692 13.4692 14.1844 14.1844 17.1747 17.1747 17.7708 17.7708 k = 0.0000 0.4490-0.0000 ( 1414 PWs) bands (ev): -18.8186 -18.8186 -14.4452 -14.4452 -3.7763 -3.7763 -2.2106 -2.2106 -1.6821 -1.6821 3.3810 3.3810 4.2497 4.2497 4.2885 4.2885 13.4874 13.4874 14.2163 14.2163 17.2331 17.2331 17.7530 17.7530 k = 0.0000 0.4592-0.0000 ( 1414 PWs) bands (ev): -18.8156 -18.8156 -14.4468 -14.4468 -3.7863 -3.7863 -2.2090 -2.2090 -1.6791 -1.6791 3.3716 3.3716 4.2467 4.2467 4.2852 4.2852 13.5025 13.5025 14.2429 14.2429 17.2806 17.2806 17.7384 17.7384 k = 0.0000 0.4694-0.0000 ( 1414 PWs) bands (ev): -18.8132 -18.8132 -14.4482 -14.4482 -3.7940 -3.7940 -2.2077 -2.2077 -1.6767 -1.6767 3.3644 3.3644 4.2444 4.2444 4.2826 4.2826 13.5144 13.5144 14.2638 14.2638 17.3173 17.3173 17.7271 17.7271 k = 0.0000 0.4796-0.0000 ( 1414 PWs) bands (ev): -18.8115 -18.8115 -14.4491 -14.4491 -3.7996 -3.7996 -2.2068 -2.2068 -1.6750 -1.6750 3.3592 3.3592 4.2427 4.2427 4.2807 4.2807 13.5230 13.5230 14.2788 14.2788 17.3434 17.3434 17.7190 17.7190 k = 0.0000 0.4898-0.0000 ( 1418 PWs) bands (ev): -18.8104 -18.8104 -14.4497 -14.4497 -3.8030 -3.8030 -2.2062 -2.2062 -1.6739 -1.6739 3.3561 3.3561 4.2416 4.2416 4.2795 4.2795 13.5282 13.5282 14.2879 14.2879 17.3590 17.3590 17.7141 17.7141 k = 0.0000 0.5000-0.0000 ( 1422 PWs) bands (ev): -18.8101 -18.8101 -14.4499 -14.4499 -3.8041 -3.8041 -2.2060 -2.2060 -1.6736 -1.6736 3.3550 3.3550 4.2413 4.2413 4.2792 4.2792 13.5299 13.5299 14.2909 14.2909 17.3642 17.3642 17.7125 17.7125 k = 0.0000 0.5000-0.0000 ( 1422 PWs) bands (ev): -18.8101 -18.8101 -14.4499 -14.4499 -3.8041 -3.8041 -2.2060 -2.2060 -1.6736 -1.6736 3.3550 3.3550 4.2413 4.2413 4.2792 4.2792 13.5299 13.5299 14.2909 14.2909 17.3642 17.3642 17.7125 17.7125 k = 0.0102 0.5000-0.0000 ( 1420 PWs) bands (ev): -18.8099 -18.8099 -14.4498 -14.4498 -3.8043 -3.8043 -2.2071 -2.2071 -1.6748 -1.6748 3.3563 3.3563 4.2413 4.2413 4.2792 4.2792 13.5325 13.5325 14.2928 14.2928 17.3221 17.3221 17.7223 17.7223 k = 0.0204 0.5000-0.0000 ( 1416 PWs) bands (ev): -18.8092 -18.8092 -14.4494 -14.4494 -3.8050 -3.8050 -2.2103 -2.2103 -1.6784 -1.6784 3.3604 3.3604 4.2415 4.2415 4.2793 4.2793 13.5401 13.5401 14.2984 14.2984 17.2245 17.2245 17.7240 17.7240 k = 0.0306 0.5000-0.0000 ( 1416 PWs) bands (ev): -18.8081 -18.8081 -14.4488 -14.4488 -3.8062 -3.8062 -2.2157 -2.2157 -1.6843 -1.6843 3.3670 3.3670 4.2416 4.2416 4.2795 4.2795 13.5524 13.5524 14.3080 14.3080 17.1029 17.1029 17.7209 17.7209 k = 0.0408 0.5000-0.0000 ( 1416 PWs) bands (ev): -18.8066 -18.8066 -14.4479 -14.4479 -3.8078 -3.8078 -2.2234 -2.2234 -1.6921 -1.6921 3.3762 3.3762 4.2418 4.2418 4.2799 4.2799 13.5690 13.5690 14.3221 14.3221 16.9695 16.9695 17.7157 17.7157 k = 0.0510 0.5000-0.0000 ( 1416 PWs) bands (ev): -18.8046 -18.8046 -14.4468 -14.4468 -3.8099 -3.8099 -2.2337 -2.2337 -1.7016 -1.7016 3.3879 3.3879 4.2419 4.2419 4.2804 4.2804 13.5891 13.5891 14.3414 14.3414 16.8294 16.8294 17.7088 17.7088 k = 0.0612 0.5000-0.0000 ( 1416 PWs) bands (ev): -18.8023 -18.8023 -14.4455 -14.4455 -3.8125 -3.8125 -2.2467 -2.2467 -1.7125 -1.7125 3.4019 3.4019 4.2420 4.2420 4.2812 4.2812 13.6119 13.6119 14.3666 14.3666 16.6849 16.6849 17.7002 17.7002 k = 0.0714 0.5000-0.0000 ( 1418 PWs) bands (ev): -18.7995 -18.7995 -14.4439 -14.4439 -3.8155 -3.8155 -2.2628 -2.2628 -1.7241 -1.7241 3.4181 3.4181 4.2420 4.2420 4.2822 4.2822 13.6363 13.6363 14.3987 14.3987 16.5376 16.5376 17.6902 17.6902 k = 0.0816 0.5000-0.0000 ( 1422 PWs) bands (ev): -18.7963 -18.7963 -14.4421 -14.4421 -3.8189 -3.8189 -2.2820 -2.2820 -1.7362 -1.7362 3.4363 3.4363 4.2419 4.2419 4.2836 4.2836 13.6613 13.6613 14.4386 14.4386 16.3886 16.3886 17.6787 17.6787 k = 0.0918 0.5000-0.0000 ( 1426 PWs) bands (ev): -18.7927 -18.7927 -14.4401 -14.4401 -3.8229 -3.8229 -2.3047 -2.3047 -1.7482 -1.7482 3.4564 3.4564 4.2416 4.2416 4.2854 4.2854 13.6856 13.6856 14.4875 14.4875 16.2386 16.2386 17.6658 17.6658 k = 0.1020 0.5000-0.0000 ( 1422 PWs) bands (ev): -18.7887 -18.7887 -14.4379 -14.4379 -3.8272 -3.8272 -2.3308 -2.3308 -1.7598 -1.7598 3.4782 3.4782 4.2411 4.2411 4.2875 4.2875 13.7084 13.7084 14.5461 14.5461 16.0884 16.0884 17.6516 17.6516 k = 0.1122 0.5000-0.0000 ( 1418 PWs) bands (ev): -18.7844 -18.7844 -14.4355 -14.4355 -3.8321 -3.8321 -2.3606 -2.3606 -1.7706 -1.7706 3.5014 3.5014 4.2405 4.2405 4.2901 4.2901 13.7290 13.7290 14.6150 14.6150 15.9384 15.9384 17.6362 17.6362 k = 0.1224 0.5000-0.0000 ( 1418 PWs) bands (ev): -18.7798 -18.7798 -14.4329 -14.4329 -3.8373 -3.8373 -2.3939 -2.3939 -1.7803 -1.7803 3.5260 3.5260 4.2396 4.2396 4.2930 4.2930 13.7467 13.7467 14.6945 14.6945 15.7892 15.7892 17.6195 17.6195 k = 0.1327 0.5000-0.0000 ( 1418 PWs) bands (ev): -18.7748 -18.7748 -14.4301 -14.4301 -3.8431 -3.8431 -2.4306 -2.4306 -1.7889 -1.7889 3.5518 3.5518 4.2387 4.2387 4.2963 4.2963 13.7615 13.7615 14.7847 14.7847 15.6411 15.6411 17.6017 17.6017 k = 0.1429 0.5000-0.0000 ( 1414 PWs) bands (ev): -18.7695 -18.7695 -14.4271 -14.4271 -3.8492 -3.8492 -2.4705 -2.4705 -1.7961 -1.7961 3.5785 3.5785 4.2377 4.2377 4.3000 4.3000 13.7733 13.7733 14.8853 14.8853 15.4945 15.4945 17.5829 17.5829 k = 0.1531 0.5000-0.0000 ( 1414 PWs) bands (ev): -18.7639 -18.7639 -14.4240 -14.4240 -3.8558 -3.8558 -2.5134 -2.5134 -1.8021 -1.8021 3.6060 3.6060 4.2366 4.2366 4.3040 4.3040 13.7824 13.7824 14.9959 14.9959 15.3497 15.3497 17.5631 17.5631 k = 0.1633 0.5000-0.0000 ( 1414 PWs) bands (ev): -18.7580 -18.7580 -14.4207 -14.4207 -3.8629 -3.8629 -2.5587 -2.5587 -1.8068 -1.8068 3.6340 3.6340 4.2354 4.2354 4.3082 4.3082 13.7890 13.7890 15.1149 15.1149 15.2083 15.2083 17.5424 17.5424 k = 0.1735 0.5000-0.0000 ( 1414 PWs) bands (ev): -18.7519 -18.7519 -14.4173 -14.4173 -3.8704 -3.8704 -2.6063 -2.6063 -1.8103 -1.8103 3.6626 3.6626 4.2343 4.2343 4.3128 4.3128 13.7933 13.7933 15.0645 15.0645 15.2476 15.2476 17.5210 17.5210 k = 0.1837 0.5000-0.0000 ( 1406 PWs) bands (ev): -18.7456 -18.7456 -14.4138 -14.4138 -3.8783 -3.8783 -2.6556 -2.6556 -1.8128 -1.8128 3.6914 3.6914 4.2333 4.2333 4.3176 4.3176 13.7956 13.7956 14.9269 14.9269 15.3852 15.3852 17.4988 17.4988 k = 0.1939 0.5000-0.0000 ( 1410 PWs) bands (ev): -18.7391 -18.7391 -14.4101 -14.4101 -3.8867 -3.8867 -2.7064 -2.7064 -1.8143 -1.8143 3.7203 3.7203 4.2323 4.2323 4.3226 4.3226 13.7962 13.7962 14.7914 14.7914 15.5314 15.5314 17.4760 17.4760 k = 0.2041 0.5000-0.0000 ( 1410 PWs) bands (ev): -18.7324 -18.7324 -14.4064 -14.4064 -3.8955 -3.8955 -2.7581 -2.7581 -1.8149 -1.8149 3.7493 3.7493 4.2314 4.2314 4.3278 4.3278 13.7954 13.7954 14.6587 14.6587 15.6853 15.6853 17.4528 17.4528 k = 0.2143 0.5000-0.0000 ( 1404 PWs) bands (ev): -18.7255 -18.7255 -14.4026 -14.4026 -3.9047 -3.9047 -2.8105 -2.8105 -1.8147 -1.8147 3.7782 3.7782 4.2306 4.2306 4.3332 4.3332 13.7933 13.7933 14.5289 14.5289 15.8465 15.8465 17.4291 17.4291 k = 0.2245 0.5000-0.0000 ( 1404 PWs) bands (ev): -18.7186 -18.7186 -14.3987 -14.3987 -3.9144 -3.9144 -2.8633 -2.8633 -1.8139 -1.8139 3.8068 3.8068 4.2300 4.2300 4.3387 4.3387 13.7901 13.7901 14.4023 14.4023 16.0143 16.0143 17.4051 17.4051 k = 0.2347 0.5000-0.0000 ( 1404 PWs) bands (ev): -18.7115 -18.7115 -14.3948 -14.3948 -3.9246 -3.9246 -2.9159 -2.9159 -1.8125 -1.8125 3.8352 3.8352 4.2295 4.2295 4.3442 4.3442 13.7859 13.7859 14.2790 14.2790 16.1883 16.1883 17.3809 17.3809 k = 0.2449 0.5000-0.0000 ( 1412 PWs) bands (ev): -18.7044 -18.7044 -14.3909 -14.3909 -3.9352 -3.9352 -2.9682 -2.9682 -1.8107 -1.8107 3.8630 3.8630 4.2292 4.2292 4.3499 4.3499 13.7810 13.7810 14.1591 14.1591 16.3681 16.3681 17.3565 17.3565 k = 0.2551 0.5000-0.0000 ( 1412 PWs) bands (ev): -18.6973 -18.6973 -14.3870 -14.3870 -3.9462 -3.9462 -3.0198 -3.0198 -1.8084 -1.8084 3.8904 3.8904 4.2291 4.2291 4.3556 4.3556 13.7755 13.7755 14.0428 14.0428 16.5532 16.5532 17.3322 17.3322 k = 0.2653 0.5000-0.0000 ( 1406 PWs) bands (ev): -18.6901 -18.6901 -14.3830 -14.3830 -3.9577 -3.9577 -3.0705 -3.0705 -1.8057 -1.8057 3.9172 3.9172 4.2292 4.2292 4.3613 4.3613 13.7694 13.7694 13.9301 13.9301 16.7430 16.7430 17.3079 17.3079 k = 0.2755 0.5000-0.0000 ( 1406 PWs) bands (ev): -18.6830 -18.6830 -14.3791 -14.3791 -3.9696 -3.9696 -3.1199 -3.1199 -1.8028 -1.8028 3.9433 3.9433 4.2295 4.2295 4.3670 4.3670 13.7628 13.7628 13.8213 13.8213 16.9370 16.9370 17.2839 17.2839 k = 0.2857 0.5000-0.0000 ( 1410 PWs) bands (ev): -18.6759 -18.6759 -14.3752 -14.3752 -3.9820 -3.9820 -3.1678 -3.1678 -1.7997 -1.7997 3.9687 3.9687 4.2299 4.2299 4.3727 4.3727 13.7162 13.7162 13.7561 13.7561 17.1347 17.1347 17.2601 17.2601 k = 0.2959 0.5000-0.0000 ( 1410 PWs) bands (ev): -18.6690 -18.6690 -14.3713 -14.3713 -3.9949 -3.9949 -3.2140 -3.2140 -1.7964 -1.7964 3.9932 3.9932 4.2306 4.2306 4.3783 4.3783 13.6154 13.6154 13.7489 13.7489 17.2367 17.2367 17.3356 17.3356 k = 0.3061 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6621 -18.6621 -14.3675 -14.3675 -4.0081 -4.0081 -3.2583 -3.2583 -1.7929 -1.7929 4.0169 4.0169 4.2314 4.2314 4.3839 4.3839 13.5187 13.5187 13.7415 13.7415 17.2137 17.2137 17.5388 17.5388 k = 0.3163 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6554 -18.6554 -14.3639 -14.3639 -4.0217 -4.0217 -3.3005 -3.3005 -1.7894 -1.7894 4.0396 4.0396 4.2324 4.2324 4.3893 4.3893 13.4262 13.4262 13.7341 13.7341 17.1914 17.1914 17.7263 17.7263 k = 0.3265 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6488 -18.6488 -14.3603 -14.3603 -4.0357 -4.0357 -3.3405 -3.3405 -1.7859 -1.7859 4.0614 4.0614 4.2335 4.2335 4.3946 4.3946 13.3381 13.3381 13.7266 13.7266 17.1696 17.1696 17.6469 17.6469 k = 0.3367 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6425 -18.6425 -14.3568 -14.3568 -4.0499 -4.0499 -3.3781 -3.3781 -1.7823 -1.7823 4.0821 4.0821 4.2348 4.2348 4.3998 4.3998 13.2545 13.2545 13.7192 13.7192 17.1487 17.1487 17.5712 17.5712 k = 0.3469 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6363 -18.6363 -14.3534 -14.3534 -4.0643 -4.0643 -3.4132 -3.4132 -1.7788 -1.7788 4.1017 4.1017 4.2362 4.2362 4.4048 4.4048 13.1753 13.1753 13.7119 13.7119 17.1285 17.1285 17.4998 17.4998 k = 0.3571 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6305 -18.6305 -14.3502 -14.3502 -4.0788 -4.0788 -3.4458 -3.4458 -1.7754 -1.7754 4.1202 4.1202 4.2377 4.2377 4.4095 4.4095 13.1008 13.1008 13.7047 13.7047 17.1092 17.1092 17.4326 17.4326 k = 0.3673 0.5000-0.0000 ( 1412 PWs) bands (ev): -18.6249 -18.6249 -14.3472 -14.3472 -4.0933 -4.0933 -3.4758 -3.4758 -1.7721 -1.7721 4.1375 4.1375 4.2393 4.2393 4.4141 4.4141 13.0311 13.0311 13.6977 13.6977 17.0909 17.0909 17.3698 17.3698 k = 0.3776 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6196 -18.6196 -14.3443 -14.3443 -4.1077 -4.1077 -3.5032 -3.5032 -1.7689 -1.7689 4.1536 4.1536 4.2410 4.2410 4.4184 4.4184 12.9661 12.9661 13.6910 13.6910 17.0736 17.0736 17.3115 17.3115 k = 0.3878 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6147 -18.6147 -14.3416 -14.3416 -4.1217 -4.1217 -3.5280 -3.5280 -1.7658 -1.7658 4.1684 4.1684 4.2428 4.2428 4.4225 4.4225 12.9061 12.9061 13.6847 13.6847 17.0574 17.0574 17.2576 17.2576 k = 0.3980 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6101 -18.6101 -14.3391 -14.3391 -4.1353 -4.1353 -3.5504 -3.5504 -1.7630 -1.7630 4.1819 4.1819 4.2447 4.2447 4.4262 4.4262 12.8509 12.8509 13.6787 13.6787 17.0424 17.0424 17.2083 17.2083 k = 0.4082 0.5000-0.0000 ( 1412 PWs) bands (ev): -18.6059 -18.6059 -14.3368 -14.3368 -4.1483 -4.1483 -3.5703 -3.5703 -1.7603 -1.7603 4.1940 4.1940 4.2466 4.2466 4.4297 4.4297 12.8009 12.8009 13.6731 13.6731 17.0285 17.0285 17.1636 17.1636 k = 0.4184 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.6020 -18.6020 -14.3347 -14.3347 -4.1604 -4.1604 -3.5878 -3.5878 -1.7579 -1.7579 4.2047 4.2047 4.2487 4.2487 4.4328 4.4328 12.7559 12.7559 13.6681 13.6681 17.0158 17.0158 17.1237 17.1237 k = 0.4286 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.5986 -18.5986 -14.3328 -14.3328 -4.1715 -4.1715 -3.6030 -3.6030 -1.7557 -1.7557 4.2138 4.2138 4.2509 4.2509 4.4357 4.4357 12.7160 12.7160 13.6635 13.6635 17.0044 17.0044 17.0885 17.0885 k = 0.4388 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.5956 -18.5956 -14.3312 -14.3312 -4.1816 -4.1816 -3.6160 -3.6160 -1.7538 -1.7538 4.2213 4.2213 4.2533 4.2533 4.4381 4.4381 12.6814 12.6814 13.6594 13.6594 16.9941 16.9941 17.0582 17.0582 k = 0.4490 0.5000-0.0000 ( 1408 PWs) bands (ev): -18.5930 -18.5930 -14.3298 -14.3298 -4.1903 -4.1903 -3.6268 -3.6268 -1.7522 -1.7522 4.2273 4.2273 4.2558 4.2558 4.4403 4.4403 12.6520 12.6520 13.6559 13.6559 16.9849 16.9849 17.0330 17.0330 k = 0.4592 0.5000-0.0000 ( 1400 PWs) bands (ev): -18.5909 -18.5909 -14.3286 -14.3286 -4.1976 -4.1976 -3.6356 -3.6356 -1.7508 -1.7508 4.2317 4.2317 4.2583 4.2583 4.4420 4.4420 12.6279 12.6279 13.6531 13.6531 16.9766 16.9766 17.0130 17.0130 k = 0.4694 0.5000-0.0000 ( 1400 PWs) bands (ev): -18.5892 -18.5892 -14.3277 -14.3277 -4.2034 -4.2034 -3.6423 -3.6423 -1.7497 -1.7497 4.2349 4.2349 4.2606 4.2606 4.4434 4.4434 12.6091 12.6091 13.6508 13.6508 16.9692 16.9692 16.9984 16.9984 k = 0.4796 0.5000-0.0000 ( 1394 PWs) bands (ev): -18.5880 -18.5880 -14.3270 -14.3270 -4.2076 -4.2076 -3.6471 -3.6471 -1.7490 -1.7490 4.2369 4.2369 4.2624 4.2624 4.4444 4.4444 12.5957 12.5957 13.6492 13.6492 16.9629 16.9629 16.9890 16.9890 k = 0.4898 0.5000-0.0000 ( 1372 PWs) bands (ev): -18.5873 -18.5873 -14.3266 -14.3266 -4.2102 -4.2102 -3.6499 -3.6499 -1.7485 -1.7485 4.2381 4.2381 4.2636 4.2636 4.4450 4.4450 12.5876 12.5876 13.6482 13.6482 16.9585 16.9585 16.9839 16.9839 k = 0.5000 0.5000-0.0000 ( 1372 PWs) bands (ev): -18.5871 -18.5871 -14.3265 -14.3265 -4.2110 -4.2110 -3.6509 -3.6509 -1.7483 -1.7483 4.2385 4.2385 4.2640 4.2640 4.4452 4.4452 12.5850 12.5850 13.6479 13.6479 16.9570 16.9570 16.9823 16.9823 k = 0.5000 0.5000-0.0000 ( 1372 PWs) bands (ev): -18.5871 -18.5871 -14.3265 -14.3265 -4.2110 -4.2110 -3.6509 -3.6509 -1.7483 -1.7483 4.2385 4.2385 4.2640 4.2640 4.4452 4.4452 12.5850 12.5850 13.6479 13.6479 16.9570 16.9570 16.9823 16.9823 k = 0.4926 0.4926-0.0000 ( 1372 PWs) bands (ev): -18.5873 -18.5873 -14.3266 -14.3266 -4.2102 -4.2102 -3.6499 -3.6499 -1.7485 -1.7485 4.2381 4.2381 4.2636 4.2636 4.4450 4.4450 12.5877 12.5877 13.6482 13.6482 16.9586 16.9586 16.9839 16.9839 k = 0.4853 0.4853-0.0000 ( 1392 PWs) bands (ev): -18.5881 -18.5881 -14.3271 -14.3271 -4.2075 -4.2075 -3.6470 -3.6470 -1.7490 -1.7490 4.2368 4.2368 4.2625 4.2625 4.4444 4.4444 12.5961 12.5961 13.6492 13.6492 16.9634 16.9634 16.9890 16.9890 k = 0.4779 0.4779-0.0000 ( 1402 PWs) bands (ev): -18.5893 -18.5893 -14.3277 -14.3277 -4.2031 -4.2031 -3.6420 -3.6420 -1.7498 -1.7498 4.2342 4.2342 4.2610 4.2610 4.4433 4.4433 12.6100 12.6100 13.6509 13.6509 16.9709 16.9709 16.9978 16.9978 k = 0.4706 0.4706-0.0000 ( 1406 PWs) bands (ev): -18.5911 -18.5911 -14.3287 -14.3287 -4.1969 -4.1969 -3.6352 -3.6352 -1.7509 -1.7509 4.2298 4.2298 4.2598 4.2598 4.4419 4.4419 12.6294 12.6294 13.6532 13.6532 16.9808 16.9808 17.0107 17.0107 k = 0.4632 0.4632-0.0000 ( 1406 PWs) bands (ev): -18.5933 -18.5933 -14.3298 -14.3298 -4.1890 -4.1890 -3.6263 -3.6263 -1.7524 -1.7524 4.2234 4.2234 4.2592 4.2592 4.4402 4.4402 12.6541 12.6541 13.6560 13.6560 16.9927 16.9927 17.0281 17.0281 k = 0.4559 0.4559-0.0000 ( 1406 PWs) bands (ev): -18.5960 -18.5960 -14.3312 -14.3312 -4.1794 -4.1794 -3.6156 -3.6156 -1.7541 -1.7541 4.2148 4.2148 4.2593 4.2593 4.4381 4.4381 12.6842 12.6842 13.6595 13.6595 17.0064 17.0064 17.0500 17.0500 k = 0.4485 0.4485-0.0000 ( 1406 PWs) bands (ev): -18.5992 -18.5992 -14.3329 -14.3329 -4.1682 -4.1682 -3.6029 -3.6029 -1.7562 -1.7562 4.2043 4.2043 4.2600 4.2600 4.4357 4.4357 12.7193 12.7193 13.6633 13.6633 17.0221 17.0221 17.0764 17.0764 k = 0.4412 0.4412-0.0000 ( 1406 PWs) bands (ev): -18.6029 -18.6029 -14.3347 -14.3347 -4.1553 -4.1553 -3.5884 -3.5884 -1.7586 -1.7586 4.1921 4.1921 4.2613 4.2613 4.4331 4.4331 12.7594 12.7594 13.6676 13.6676 17.0397 17.0397 17.1069 17.1069 k = 0.4338 0.4338-0.0000 ( 1412 PWs) bands (ev): -18.6071 -18.6071 -14.3367 -14.3367 -4.1409 -4.1409 -3.5719 -3.5719 -1.7613 -1.7613 4.1783 4.1783 4.2629 4.2629 4.4302 4.4302 12.8043 12.8043 13.6722 13.6722 17.0594 17.0594 17.1416 17.1416 k = 0.4265 0.4265-0.0000 ( 1408 PWs) bands (ev): -18.6117 -18.6117 -14.3388 -14.3388 -4.1250 -4.1250 -3.5537 -3.5537 -1.7643 -1.7643 4.1632 4.1632 4.2649 4.2649 4.4271 4.4271 12.8536 12.8536 13.6770 13.6770 17.0812 17.0812 17.1801 17.1801 k = 0.4191 0.4191-0.0000 ( 1412 PWs) bands (ev): -18.6168 -18.6168 -14.3411 -14.3411 -4.1077 -4.1077 -3.5336 -3.5336 -1.7677 -1.7677 4.1470 4.1470 4.2672 4.2672 4.4239 4.4239 12.9072 12.9072 13.6821 13.6821 17.1051 17.1051 17.2224 17.2224 k = 0.4118 0.4118-0.0000 ( 1414 PWs) bands (ev): -18.6224 -18.6224 -14.3435 -14.3435 -4.0889 -4.0889 -3.5118 -3.5118 -1.7713 -1.7713 4.1298 4.1298 4.2699 4.2699 4.4206 4.4206 12.9647 12.9647 13.6874 13.6874 17.1311 17.1311 17.2682 17.2682 k = 0.4044 0.4044-0.0000 ( 1414 PWs) bands (ev): -18.6285 -18.6285 -14.3460 -14.3460 -4.0689 -4.0689 -3.4882 -3.4882 -1.7752 -1.7752 4.1118 4.1118 4.2727 4.2727 4.4172 4.4172 13.0256 13.0256 13.6929 13.6929 17.1593 17.1593 17.3175 17.3175 k = 0.3971 0.3971-0.0000 ( 1410 PWs) bands (ev): -18.6350 -18.6350 -14.3485 -14.3485 -4.0475 -4.0475 -3.4631 -3.4631 -1.7794 -1.7794 4.0932 4.0932 4.2758 4.2758 4.4139 4.4139 13.0894 13.0894 13.6986 13.6986 17.1896 17.1896 17.3701 17.3701 k = 0.3897 0.3897-0.0000 ( 1412 PWs) bands (ev): -18.6419 -18.6419 -14.3510 -14.3510 -4.0250 -4.0250 -3.4363 -3.4363 -1.7839 -1.7839 4.0741 4.0741 4.2791 4.2791 4.4106 4.4106 13.1555 13.1555 13.7050 13.7050 17.2220 17.2220 17.4259 17.4259 k = 0.3824 0.3824-0.0000 ( 1412 PWs) bands (ev): -18.6493 -18.6493 -14.3536 -14.3536 -4.0014 -4.0014 -3.4080 -3.4080 -1.7887 -1.7887 4.0548 4.0548 4.2827 4.2827 4.4074 4.4074 13.2228 13.2228 13.7124 13.7124 17.2566 17.2566 17.4845 17.4845 k = 0.3750 0.3750-0.0000 ( 1412 PWs) bands (ev): -18.6571 -18.6571 -14.3561 -14.3561 -3.9766 -3.9766 -3.3783 -3.3783 -1.7937 -1.7937 4.0354 4.0354 4.2864 4.2864 4.4044 4.4044 13.2900 13.2900 13.7216 13.7216 17.2932 17.2932 17.5460 17.5460 k = 0.3676 0.3676-0.0000 ( 1408 PWs) bands (ev): -18.6654 -18.6654 -14.3585 -14.3585 -3.9509 -3.9509 -3.3472 -3.3472 -1.7990 -1.7990 4.0161 4.0161 4.2902 4.2902 4.4016 4.4016 13.3549 13.3549 13.7344 13.7344 17.3319 17.3319 17.6100 17.6100 k = 0.3603 0.3603-0.0000 ( 1404 PWs) bands (ev): -18.6740 -18.6740 -14.3609 -14.3609 -3.9243 -3.9243 -3.3148 -3.3148 -1.8045 -1.8045 3.9970 3.9970 4.2943 4.2943 4.3990 4.3990 13.4143 13.4143 13.7531 13.7531 17.3726 17.3726 17.6764 17.6764 k = 0.3529 0.3529-0.0000 ( 1404 PWs) bands (ev): -18.6830 -18.6830 -14.3632 -14.3632 -3.8968 -3.8968 -3.2812 -3.2812 -1.8102 -1.8102 3.9785 3.9785 4.2984 4.2984 4.3968 4.3968 13.4643 13.4643 13.7813 13.7813 17.4153 17.4153 17.7449 17.7449 k = 0.3456 0.3456-0.0000 ( 1400 PWs) bands (ev): -18.6924 -18.6924 -14.3653 -14.3653 -3.8685 -3.8685 -3.2466 -3.2466 -1.8162 -1.8162 3.9605 3.9605 4.3026 4.3026 4.3950 4.3950 13.5010 13.5010 13.8217 13.8217 17.4598 17.4598 17.7082 17.7082 k = 0.3382 0.3382-0.0000 ( 1404 PWs) bands (ev): -18.7022 -18.7022 -14.3673 -14.3673 -3.8395 -3.8395 -3.2110 -3.2110 -1.8224 -1.8224 3.9434 3.9434 4.3070 4.3070 4.3936 4.3936 13.5237 13.5237 13.8746 13.8746 17.5031 17.5031 17.5355 17.5355 k = 0.3309 0.3309-0.0000 ( 1404 PWs) bands (ev): -18.7123 -18.7123 -14.3691 -14.3691 -3.8099 -3.8099 -3.1745 -3.1745 -1.8287 -1.8287 3.9271 3.9271 4.3114 4.3114 4.3927 4.3927 13.5341 13.5341 13.9371 13.9371 17.3547 17.3547 17.5561 17.5561 k = 0.3235 0.3235-0.0000 ( 1396 PWs) bands (ev): -18.7227 -18.7227 -14.3707 -14.3707 -3.7796 -3.7796 -3.1372 -3.1372 -1.8352 -1.8352 3.9121 3.9121 4.3158 4.3158 4.3923 4.3923 13.5353 13.5353 14.0053 14.0053 17.1788 17.1788 17.6063 17.6063 k = 0.3162 0.3162-0.0000 ( 1396 PWs) bands (ev): -18.7334 -18.7334 -14.3721 -14.3721 -3.7488 -3.7488 -3.0993 -3.0993 -1.8418 -1.8418 3.8982 3.8982 4.3203 4.3203 4.3925 4.3925 13.5295 13.5295 14.0757 14.0757 17.0031 17.0031 17.6585 17.6585 k = 0.3088 0.3088-0.0000 ( 1396 PWs) bands (ev): -18.7444 -18.7444 -14.3733 -14.3733 -3.7176 -3.7176 -3.0609 -3.0609 -1.8486 -1.8486 3.8857 3.8857 4.3248 4.3248 4.3933 4.3933 13.5184 13.5184 14.1453 14.1453 16.8281 16.8281 17.7126 17.7126 k = 0.3015 0.3015-0.0000 ( 1396 PWs) bands (ev): -18.7557 -18.7557 -14.3742 -14.3742 -3.6861 -3.6861 -3.0220 -3.0220 -1.8554 -1.8554 3.8748 3.8748 4.3292 4.3292 4.3948 4.3948 13.5029 13.5029 14.2116 14.2116 16.6539 16.6539 17.7675 17.7675 k = 0.2941 0.2941-0.0000 ( 1396 PWs) bands (ev): -18.7673 -18.7673 -14.3748 -14.3748 -3.6542 -3.6542 -2.9829 -2.9829 -1.8624 -1.8624 3.8656 3.8656 4.3337 4.3337 4.3969 4.3969 13.4836 13.4836 14.2725 14.2725 16.4809 16.4809 17.6744 17.6744 k = 0.2868 0.2868-0.0000 ( 1394 PWs) bands (ev): -18.7790 -18.7790 -14.3752 -14.3752 -3.6221 -3.6221 -2.9435 -2.9435 -1.8693 -1.8693 3.8581 3.8581 4.3381 4.3381 4.3996 4.3996 13.4610 13.4610 14.3254 14.3254 16.3091 16.3091 17.5759 17.5759 k = 0.2794 0.2794-0.0000 ( 1394 PWs) bands (ev): -18.7910 -18.7910 -14.3754 -14.3754 -3.5898 -3.5898 -2.9041 -2.9041 -1.8763 -1.8763 3.8524 3.8524 4.3426 4.3426 4.4030 4.4030 13.4352 13.4352 14.3684 14.3684 16.1389 16.1389 17.4912 17.4912 k = 0.2721 0.2721-0.0000 ( 1398 PWs) bands (ev): -18.8031 -18.8031 -14.3752 -14.3752 -3.5575 -3.5575 -2.8648 -2.8648 -1.8833 -1.8833 3.8488 3.8488 4.3471 4.3471 4.4069 4.4069 13.4066 13.4066 14.3991 14.3991 15.9704 15.9704 17.4223 17.4223 k = 0.2647 0.2647-0.0000 ( 1404 PWs) bands (ev): -18.8153 -18.8153 -14.3748 -14.3748 -3.5252 -3.5252 -2.8256 -2.8256 -1.8902 -1.8902 3.8472 3.8472 4.3517 4.3517 4.4114 4.4114 13.3753 13.3753 14.4157 14.4157 15.8037 15.8037 17.3713 17.3713 k = 0.2574 0.2574-0.0000 ( 1408 PWs) bands (ev): -18.8277 -18.8277 -14.3741 -14.3741 -3.4929 -3.4929 -2.7866 -2.7866 -1.8970 -1.8970 3.8476 3.8476 4.3565 4.3565 4.4164 4.4164 13.3415 13.3415 14.4168 14.4168 15.6390 15.6390 17.3395 17.3395 k = 0.2500 0.2500-0.0000 ( 1408 PWs) bands (ev): -18.8402 -18.8402 -14.3732 -14.3732 -3.4609 -3.4609 -2.7480 -2.7480 -1.9038 -1.9038 3.8503 3.8503 4.3614 4.3614 4.4219 4.4219 13.3053 13.3053 14.4015 14.4015 15.4765 15.4765 17.3278 17.3278 k = 0.2426 0.2426-0.0000 ( 1408 PWs) bands (ev): -18.8527 -18.8527 -14.3719 -14.3719 -3.4291 -3.4291 -2.7097 -2.7097 -1.9104 -1.9104 3.8552 3.8552 4.3665 4.3665 4.4278 4.4278 13.2669 13.2669 14.3698 14.3698 15.3163 15.3163 17.3364 17.3364 k = 0.2353 0.2353-0.0000 ( 1404 PWs) bands (ev): -18.8653 -18.8653 -14.3704 -14.3704 -3.3976 -3.3976 -2.6720 -2.6720 -1.9168 -1.9168 3.8623 3.8623 4.3718 4.3718 4.4340 4.4340 13.2265 13.2265 14.3226 14.3226 15.1586 15.1586 17.3643 17.3643 k = 0.2279 0.2279-0.0000 ( 1400 PWs) bands (ev): -18.8778 -18.8778 -14.3687 -14.3687 -3.3666 -3.3666 -2.6349 -2.6349 -1.9231 -1.9231 3.8717 3.8717 4.3774 4.3774 4.4405 4.4405 13.1842 13.1842 14.2611 14.2611 15.0036 15.0036 17.4103 17.4103 k = 0.2206 0.2206-0.0000 ( 1404 PWs) bands (ev): -18.8904 -18.8904 -14.3667 -14.3667 -3.3362 -3.3362 -2.5984 -2.5984 -1.9291 -1.9291 3.8832 3.8832 4.3833 4.3833 4.4472 4.4472 13.1402 13.1402 14.1871 14.1871 14.8513 14.8513 17.4725 17.4725 k = 0.2132 0.2132-0.0000 ( 1404 PWs) bands (ev): -18.9028 -18.9028 -14.3645 -14.3645 -3.3063 -3.3063 -2.5627 -2.5627 -1.9349 -1.9349 3.8970 3.8970 4.3894 4.3894 4.4542 4.4542 13.0946 13.0946 14.1028 14.1028 14.7020 14.7020 17.5488 17.5488 k = 0.2059 0.2059-0.0000 ( 1404 PWs) bands (ev): -18.9152 -18.9152 -14.3621 -14.3621 -3.2771 -3.2771 -2.5277 -2.5277 -1.9404 -1.9404 3.9130 3.9130 4.3957 4.3957 4.4613 4.4613 13.0475 13.0475 14.0102 14.0102 14.5558 14.5558 17.6373 17.6373 k = 0.1985 0.1985-0.0000 ( 1404 PWs) bands (ev): -18.9275 -18.9275 -14.3595 -14.3595 -3.2487 -3.2487 -2.4935 -2.4935 -1.9456 -1.9456 3.9310 3.9310 4.4023 4.4023 4.4686 4.4686 12.9991 12.9991 13.9111 13.9111 14.4128 14.4128 17.7358 17.7358 k = 0.1912 0.1912-0.0000 ( 1404 PWs) bands (ev): -18.9396 -18.9396 -14.3568 -14.3568 -3.2212 -3.2212 -2.4602 -2.4602 -1.9505 -1.9505 3.9511 3.9511 4.4091 4.4091 4.4761 4.4761 12.9495 12.9495 13.8075 13.8075 14.2733 14.2733 17.8426 17.8426 k = 0.1838 0.1838-0.0000 ( 1402 PWs) bands (ev): -18.9516 -18.9516 -14.3539 -14.3539 -3.1946 -3.1946 -2.4278 -2.4278 -1.9551 -1.9551 3.9731 3.9731 4.4162 4.4162 4.4836 4.4836 12.8987 12.8987 13.7008 13.7008 14.1373 14.1373 17.9559 17.9559 k = 0.1765 0.1765-0.0000 ( 1408 PWs) bands (ev): -18.9633 -18.9633 -14.3508 -14.3508 -3.1690 -3.1690 -2.3963 -2.3963 -1.9593 -1.9593 3.9969 3.9969 4.4234 4.4234 4.4911 4.4911 12.8468 12.8468 13.5927 13.5927 14.0050 14.0050 18.0743 18.0743 k = 0.1691 0.1691-0.0000 ( 1404 PWs) bands (ev): -18.9748 -18.9748 -14.3476 -14.3476 -3.1445 -3.1445 -2.3657 -2.3657 -1.9632 -1.9632 4.0223 4.0223 4.4307 4.4307 4.4987 4.4987 12.7938 12.7938 13.4843 13.4843 13.8766 13.8766 18.1965 18.1965 k = 0.1618 0.1618-0.0000 ( 1404 PWs) bands (ev): -18.9861 -18.9861 -14.3444 -14.3444 -3.1211 -3.1211 -2.3361 -2.3361 -1.9667 -1.9667 4.0493 4.0493 4.4382 4.4382 4.5063 4.5063 12.7395 12.7395 13.3770 13.3770 13.7522 13.7522 18.3212 18.3212 k = 0.1544 0.1544-0.0000 ( 1404 PWs) bands (ev): -18.9970 -18.9970 -14.3411 -14.3411 -3.0989 -3.0989 -2.3075 -2.3075 -1.9698 -1.9698 4.0776 4.0776 4.4458 4.4458 4.5139 4.5139 12.6839 12.6839 13.2719 13.2719 13.6320 13.6320 18.4473 18.4473 k = 0.1471 0.1471-0.0000 ( 1404 PWs) bands (ev): -19.0077 -19.0077 -14.3377 -14.3377 -3.0779 -3.0779 -2.2799 -2.2799 -1.9727 -1.9727 4.1070 4.1070 4.4535 4.4535 4.5214 4.5214 12.6267 12.6267 13.1702 13.1702 13.5161 13.5161 18.5737 18.5737 k = 0.1397 0.1397-0.0000 ( 1402 PWs) bands (ev): -19.0180 -19.0180 -14.3343 -14.3343 -3.0581 -3.0581 -2.2533 -2.2533 -1.9752 -1.9752 4.1373 4.1373 4.4613 4.4613 4.5288 4.5288 12.5675 12.5675 13.0731 13.0731 13.4047 13.4047 18.6995 18.6995 k = 0.1324 0.1324-0.0000 ( 1400 PWs) bands (ev): -19.0279 -19.0279 -14.3309 -14.3309 -3.0396 -3.0396 -2.2278 -2.2278 -1.9773 -1.9773 4.1684 4.1684 4.4691 4.4691 4.5361 4.5361 12.5062 12.5062 12.9815 12.9815 13.2980 13.2980 18.8238 18.8238 k = 0.1250 0.1250-0.0000 ( 1404 PWs) bands (ev): -19.0375 -19.0375 -14.3276 -14.3276 -3.0223 -3.0223 -2.2033 -2.2033 -1.9792 -1.9792 4.1998 4.1998 4.4769 4.4769 4.5432 4.5432 12.4426 12.4426 12.8963 12.8963 13.1961 13.1961 18.9456 18.9456 k = 0.1176 0.1176-0.0000 ( 1396 PWs) bands (ev): -19.0466 -19.0466 -14.3243 -14.3243 -3.0063 -3.0063 -2.1800 -2.1800 -1.9807 -1.9807 4.2313 4.2313 4.4847 4.4847 4.5502 4.5502 12.3766 12.3766 12.8183 12.8183 13.0991 13.0991 19.0642 19.0642 k = 0.1103 0.1103-0.0000 ( 1392 PWs) bands (ev): -19.0553 -19.0553 -14.3210 -14.3210 -2.9915 -2.9915 -2.1578 -2.1578 -1.9821 -1.9821 4.2627 4.2627 4.4926 4.4926 4.5570 4.5570 12.3087 12.3087 12.7476 12.7476 13.0072 13.0072 19.1787 19.1787 k = 0.1029 0.1029-0.0000 ( 1386 PWs) bands (ev): -19.0635 -19.0635 -14.3179 -14.3179 -2.9780 -2.9780 -2.1367 -2.1367 -1.9831 -1.9831 4.2936 4.2936 4.5005 4.5005 4.5635 4.5635 12.2394 12.2394 12.6841 12.6841 12.9205 12.9205 19.2885 19.2885 k = 0.0956 0.0956-0.0000 ( 1386 PWs) bands (ev): -19.0713 -19.0713 -14.3148 -14.3148 -2.9656 -2.9656 -2.1169 -2.1169 -1.9840 -1.9840 4.3236 4.3236 4.5085 4.5085 4.5698 4.5698 12.1699 12.1699 12.6275 12.6275 12.8391 12.8391 19.3929 19.3929 k = 0.0882 0.0882-0.0000 ( 1382 PWs) bands (ev): -19.0786 -19.0786 -14.3119 -14.3119 -2.9544 -2.9544 -2.0983 -2.0983 -1.9846 -1.9846 4.3523 4.3523 4.5166 4.5166 4.5757 4.5757 12.1011 12.1011 12.5771 12.5771 12.7632 12.7632 19.4912 19.4912 k = 0.0809 0.0809-0.0000 ( 1377 PWs) bands (ev): -19.0853 -19.0853 -14.3092 -14.3092 -2.9443 -2.9443 -2.0809 -2.0809 -1.9851 -1.9851 4.3793 4.3793 4.5251 4.5251 4.5814 4.5814 12.0342 12.0342 12.5323 12.5323 12.6928 12.6928 19.5829 19.5829 k = 0.0735 0.0735-0.0000 ( 1377 PWs) bands (ev): -19.0915 -19.0915 -14.3066 -14.3066 -2.9353 -2.9353 -2.0649 -2.0649 -1.9855 -1.9855 4.4042 4.4042 4.5339 4.5339 4.5866 4.5866 11.9702 11.9702 12.4926 12.4926 12.6282 12.6282 19.6675 19.6675 k = 0.0662 0.0662-0.0000 ( 1377 PWs) bands (ev): -19.0972 -19.0972 -14.3042 -14.3042 -2.9274 -2.9274 -2.0503 -2.0503 -1.9858 -1.9858 4.4264 4.4264 4.5433 4.5433 4.5914 4.5914 11.9100 11.9100 12.4576 12.4576 12.5694 12.5694 19.7446 19.7446 k = 0.0588 0.0588-0.0000 ( 1373 PWs) bands (ev): -19.1023 -19.1023 -14.3021 -14.3021 -2.9204 -2.9204 -2.0371 -2.0371 -1.9859 -1.9859 4.4457 4.4457 4.5533 4.5533 4.5959 4.5959 11.8544 11.8544 12.4268 12.4268 12.5164 12.5164 19.8138 19.8138 k = 0.0515 0.0515-0.0000 ( 1373 PWs) bands (ev): -19.1069 -19.1069 -14.3001 -14.3001 -2.9143 -2.9143 -2.0253 -2.0253 -1.9860 -1.9860 4.4618 4.4618 4.5638 4.5638 4.5998 4.5998 11.8039 11.8039 12.4001 12.4001 12.4695 12.4695 19.8747 19.8747 k = 0.0441 0.0441-0.0000 ( 1371 PWs) bands (ev): -19.1108 -19.1108 -14.2984 -14.2984 -2.9091 -2.9091 -2.0150 -2.0150 -1.9861 -1.9861 4.4748 4.4748 4.5744 4.5744 4.6033 4.6033 11.7592 11.7592 12.3772 12.3772 12.4287 12.4287 19.9272 19.9272 k = 0.0368 0.0368-0.0000 ( 1367 PWs) bands (ev): -19.1142 -19.1142 -14.2969 -14.2969 -2.9048 -2.9048 -2.0062 -2.0062 -1.9861 -1.9861 4.4849 4.4849 4.5848 4.5848 4.6063 4.6063 11.7206 11.7206 12.3579 12.3579 12.3940 12.3940 19.9710 19.9710 k = 0.0294 0.0294-0.0000 ( 1363 PWs) bands (ev): -19.1170 -19.1170 -14.2957 -14.2957 -2.9014 -2.9014 -1.9990 -1.9990 -1.9861 -1.9861 4.4925 4.4925 4.5943 4.5943 4.6088 4.6088 11.6886 11.6886 12.3423 12.3423 12.3655 12.3655 20.0061 20.0061 k = 0.0221 0.0221-0.0000 ( 1365 PWs) bands (ev): -19.1191 -19.1191 -14.2947 -14.2947 -2.8987 -2.8987 -1.9933 -1.9933 -1.9861 -1.9861 4.4981 4.4981 4.6022 4.6022 4.6107 4.6107 11.6634 11.6634 12.3302 12.3302 12.3433 12.3433 20.0327 20.0327 k = 0.0147 0.0147-0.0000 ( 1365 PWs) bands (ev): -19.1207 -19.1207 -14.2940 -14.2940 -2.8968 -2.8968 -1.9893 -1.9893 -1.9860 -1.9860 4.5018 4.5018 4.6082 4.6082 4.6121 4.6121 11.6452 11.6452 12.3216 12.3216 12.3274 12.3274 20.0511 20.0511 k = 0.0074 0.0074-0.0000 ( 1365 PWs) bands (ev): -19.1216 -19.1216 -14.2936 -14.2936 -2.8957 -2.8957 -1.9868 -1.9868 -1.9860 -1.9860 4.5039 4.5039 4.6120 4.6120 4.6129 4.6129 11.6343 11.6343 12.3164 12.3164 12.3179 12.3179 20.0629 20.0635 k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -19.1219 -19.1219 -14.2935 -14.2935 -2.8953 -2.8953 -1.9860 -1.9860 -1.9860 -1.9860 4.5047 4.5047 4.6132 4.6132 4.6132 4.6132 11.6306 11.6306 12.3147 12.3147 12.3147 12.3147 20.0654 20.0654 k = 0.0000 0.0000 0.0000 ( 1365 PWs) bands (ev): -19.1219 -19.1219 -14.2935 -14.2935 -2.8953 -2.8953 -1.9860 -1.9860 -1.9860 -1.9860 4.5047 4.5047 4.6132 4.6132 4.6132 4.6132 11.6306 11.6306 12.3147 12.3147 12.3147 12.3147 20.0654 20.0654 k = 0.0060 0.0060 0.0060 ( 1365 PWs) bands (ev): -19.1216 -19.1216 -14.2936 -14.2936 -2.8957 -2.8957 -1.9866 -1.9866 -1.9862 -1.9862 4.5040 4.5040 4.6120 4.6120 4.6130 4.6130 11.6342 11.6342 12.3171 12.3171 12.3171 12.3171 20.0627 20.0629 k = 0.0119 0.0119 0.0119 ( 1365 PWs) bands (ev): -19.1207 -19.1207 -14.2940 -14.2940 -2.8968 -2.8968 -1.9885 -1.9885 -1.9868 -1.9868 4.5018 4.5018 4.6083 4.6083 4.6122 4.6122 11.6450 11.6450 12.3242 12.3242 12.3245 12.3245 20.0529 20.0529 k = 0.0179 0.0179 0.0179 ( 1364 PWs) bands (ev): -19.1192 -19.1192 -14.2947 -14.2947 -2.8986 -2.8986 -1.9915 -1.9915 -1.9878 -1.9878 4.4982 4.4982 4.6023 4.6023 4.6109 4.6109 11.6629 11.6629 12.3361 12.3361 12.3366 12.3366 20.0372 20.0372 k = 0.0238 0.0238 0.0238 ( 1364 PWs) bands (ev): -19.1170 -19.1170 -14.2956 -14.2956 -2.9012 -2.9012 -1.9958 -1.9958 -1.9892 -1.9892 4.4928 4.4928 4.5945 4.5945 4.6090 4.6090 11.6878 11.6878 12.3527 12.3527 12.3536 12.3536 20.0152 20.0152 k = 0.0298 0.0298 0.0298 ( 1370 PWs) bands (ev): -19.1143 -19.1143 -14.2968 -14.2968 -2.9046 -2.9046 -2.0012 -2.0012 -1.9910 -1.9910 4.4853 4.4853 4.5851 4.5851 4.6066 4.6066 11.7195 11.7195 12.3740 12.3740 12.3755 12.3755 19.9871 19.9871 k = 0.0357 0.0357 0.0357 ( 1370 PWs) bands (ev): -19.1110 -19.1110 -14.2983 -14.2983 -2.9087 -2.9087 -2.0078 -2.0078 -1.9933 -1.9933 4.4755 4.4755 4.5749 4.5749 4.6038 4.6038 11.7579 11.7579 12.4000 12.4000 12.4021 12.4021 19.9527 19.9527 k = 0.0417 0.0417 0.0417 ( 1370 PWs) bands (ev): -19.1071 -19.1071 -14.2999 -14.2999 -2.9136 -2.9136 -2.0155 -2.0155 -1.9961 -1.9961 4.4630 4.4630 4.5643 4.5643 4.6003 4.6003 11.8027 11.8027 12.4306 12.4306 12.4334 12.4334 19.9122 19.9122 k = 0.0476 0.0476 0.0476 ( 1376 PWs) bands (ev): -19.1026 -19.1026 -14.3019 -14.3019 -2.9193 -2.9193 -2.0244 -2.0244 -1.9993 -1.9993 4.4476 4.4476 4.5539 4.5539 4.5964 4.5964 11.8537 11.8537 12.4658 12.4658 12.4694 12.4694 19.8656 19.8656 k = 0.0536 0.0536 0.0536 ( 1376 PWs) bands (ev): -19.0976 -19.0976 -14.3040 -14.3040 -2.9258 -2.9258 -2.0344 -2.0344 -2.0032 -2.0032 4.4294 4.4294 4.5438 4.5438 4.5919 4.5919 11.9106 11.9106 12.5055 12.5055 12.5101 12.5101 19.8130 19.8130 k = 0.0595 0.0595 0.0595 ( 1376 PWs) bands (ev): -19.0920 -19.0920 -14.3062 -14.3062 -2.9331 -2.9331 -2.0455 -2.0455 -2.0076 -2.0076 4.4086 4.4086 4.5343 4.5343 4.5869 4.5869 11.9730 11.9730 12.5497 12.5497 12.5553 12.5553 19.7547 19.7547 k = 0.0655 0.0655 0.0655 ( 1382 PWs) bands (ev): -19.0858 -19.0858 -14.3087 -14.3087 -2.9412 -2.9412 -2.0575 -2.0575 -2.0127 -2.0127 4.3858 4.3858 4.5251 4.5251 4.5814 4.5814 12.0408 12.0408 12.5982 12.5982 12.6050 12.6050 19.6906 19.6906 k = 0.0714 0.0714 0.0714 ( 1388 PWs) bands (ev): -19.0791 -19.0791 -14.3113 -14.3113 -2.9502 -2.9502 -2.0706 -2.0706 -2.0185 -2.0185 4.3612 4.3612 4.5161 4.5161 4.5753 4.5753 12.1135 12.1135 12.6512 12.6512 12.6591 12.6591 19.6211 19.6211 k = 0.0774 0.0774 0.0774 ( 1388 PWs) bands (ev): -19.0719 -19.0719 -14.3141 -14.3141 -2.9600 -2.9600 -2.0846 -2.0846 -2.0250 -2.0250 4.3356 4.3356 4.5071 4.5071 4.5687 4.5687 12.1909 12.1909 12.7083 12.7083 12.7176 12.7176 19.5465 19.5465 k = 0.0833 0.0833 0.0833 ( 1391 PWs) bands (ev): -19.0642 -19.0642 -14.3169 -14.3169 -2.9706 -2.9706 -2.0996 -2.0996 -2.0324 -2.0324 4.3093 4.3093 4.4981 4.4981 4.5616 4.5616 12.2726 12.2726 12.7697 12.7697 12.7804 12.7804 19.4669 19.4669 k = 0.0893 0.0893 0.0893 ( 1391 PWs) bands (ev): -19.0560 -19.0560 -14.3198 -14.3198 -2.9821 -2.9821 -2.1154 -2.1154 -2.0406 -2.0406 4.2828 4.2828 4.4889 4.4889 4.5540 4.5540 12.3583 12.3583 12.8351 12.8351 12.8473 12.8473 19.3827 19.3827 k = 0.0952 0.0952 0.0952 ( 1391 PWs) bands (ev): -19.0473 -19.0473 -14.3228 -14.3228 -2.9944 -2.9944 -2.1320 -2.1320 -2.0498 -2.0498 4.2566 4.2566 4.4795 4.4795 4.5458 4.5458 12.4476 12.4476 12.9045 12.9045 12.9182 12.9182 19.2942 19.2942 k = 0.1012 0.1012 0.1012 ( 1391 PWs) bands (ev): -19.0381 -19.0381 -14.3259 -14.3259 -3.0076 -3.0076 -2.1494 -2.1494 -2.0601 -2.0601 4.2309 4.2309 4.4697 4.4697 4.5370 4.5370 12.5402 12.5402 12.9779 12.9779 12.9932 12.9932 19.2018 19.2018 k = 0.1071 0.1071 0.1071 ( 1397 PWs) bands (ev): -19.0285 -19.0285 -14.3289 -14.3289 -3.0215 -3.0215 -2.1676 -2.1676 -2.0713 -2.0713 4.2061 4.2061 4.4596 4.4596 4.5277 4.5277 12.6359 12.6359 13.0550 13.0550 13.0720 13.0720 19.1060 19.1060 k = 0.1131 0.1131 0.1131 ( 1397 PWs) bands (ev): -19.0185 -19.0185 -14.3319 -14.3319 -3.0363 -3.0363 -2.1864 -2.1864 -2.0837 -2.0837 4.1825 4.1825 4.4490 4.4490 4.5178 4.5178 12.7342 12.7342 13.1359 13.1359 13.1545 13.1545 19.0070 19.0070 k = 0.1190 0.1190 0.1190 ( 1391 PWs) bands (ev): -19.0081 -19.0081 -14.3349 -14.3349 -3.0518 -3.0518 -2.2058 -2.2058 -2.0973 -2.0973 4.1605 4.1605 4.4380 4.4380 4.5074 4.5074 12.8349 12.8349 13.2204 13.2204 13.2408 13.2408 18.9053 18.9053 k = 0.1250 0.1250 0.1250 ( 1394 PWs) bands (ev): -18.9972 -18.9972 -14.3379 -14.3379 -3.0681 -3.0681 -2.2259 -2.2259 -2.1121 -2.1121 4.1401 4.1401 4.4266 4.4266 4.4965 4.4965 12.9377 12.9377 13.3084 13.3084 13.3305 13.3305 18.8013 18.8013 k = 0.1310 0.1310 0.1310 ( 1394 PWs) bands (ev): -18.9861 -18.9861 -14.3407 -14.3407 -3.0850 -3.0850 -2.2464 -2.2464 -2.1281 -2.1281 4.1216 4.1216 4.4147 4.4147 4.4849 4.4849 13.0422 13.0422 13.3997 13.3997 13.4237 13.4237 18.6955 18.6955 k = 0.1369 0.1369 0.1369 ( 1394 PWs) bands (ev): -18.9746 -18.9746 -14.3435 -14.3435 -3.1027 -3.1027 -2.2675 -2.2675 -2.1454 -2.1454 4.1052 4.1052 4.4022 4.4022 4.4728 4.4728 13.1481 13.1481 13.4944 13.4944 13.5201 13.5201 18.5882 18.5882 k = 0.1429 0.1429 0.1429 ( 1406 PWs) bands (ev): -18.9628 -18.9628 -14.3461 -14.3461 -3.1211 -3.1211 -2.2889 -2.2889 -2.1640 -2.1640 4.0909 4.0909 4.3893 4.3893 4.4600 4.4600 13.2551 13.2551 13.5921 13.5921 13.6198 13.6198 18.4798 18.4798 k = 0.1488 0.1488 0.1488 ( 1400 PWs) bands (ev): -18.9506 -18.9506 -14.3486 -14.3486 -3.1400 -3.1400 -2.3107 -2.3107 -2.1839 -2.1839 4.0789 4.0789 4.3758 4.3758 4.4467 4.4467 13.3629 13.3629 13.6930 13.6930 13.7224 13.7224 18.3707 18.3707 k = 0.1548 0.1548 0.1548 ( 1400 PWs) bands (ev): -18.9382 -18.9382 -14.3509 -14.3509 -3.1595 -3.1595 -2.3329 -2.3329 -2.2050 -2.2050 4.0692 4.0692 4.3618 4.3618 4.4328 4.4328 13.4710 13.4710 13.7967 13.7967 13.8280 13.8280 18.2613 18.2613 k = 0.1607 0.1607 0.1607 ( 1400 PWs) bands (ev): -18.9255 -18.9255 -14.3530 -14.3530 -3.1796 -3.1796 -2.3553 -2.3553 -2.2273 -2.2273 4.0619 4.0619 4.3473 4.3473 4.4183 4.4183 13.5792 13.5792 13.9031 13.9031 13.9364 13.9364 18.1519 18.1519 k = 0.1667 0.1667 0.1667 ( 1400 PWs) bands (ev): -18.9127 -18.9127 -14.3549 -14.3549 -3.2002 -3.2002 -2.3779 -2.3779 -2.2509 -2.2509 4.0568 4.0568 4.3322 4.3322 4.4032 4.4032 13.6870 13.6870 14.0121 14.0121 14.0473 14.0473 18.0429 18.0430 k = 0.1726 0.1726 0.1726 ( 1400 PWs) bands (ev): -18.8996 -18.8996 -14.3566 -14.3566 -3.2213 -3.2213 -2.4007 -2.4007 -2.2756 -2.2756 4.0540 4.0540 4.3166 4.3166 4.3874 4.3874 13.7940 13.7940 14.1236 14.1236 14.1608 14.1608 17.9347 17.9347 k = 0.1786 0.1786 0.1786 ( 1400 PWs) bands (ev): -18.8863 -18.8863 -14.3580 -14.3580 -3.2427 -3.2427 -2.4237 -2.4237 -2.3013 -2.3013 4.0533 4.0533 4.3004 4.3004 4.3711 4.3711 13.8996 13.8996 14.2373 14.2373 14.2766 14.2766 17.8274 17.8274 k = 0.1845 0.1845 0.1845 ( 1394 PWs) bands (ev): -18.8728 -18.8728 -14.3592 -14.3592 -3.2645 -3.2645 -2.4467 -2.4467 -2.3281 -2.3281 4.0548 4.0548 4.2837 4.2837 4.3541 4.3541 14.0033 14.0033 14.3532 14.3532 14.3945 14.3945 17.7215 17.7215 k = 0.1905 0.1905 0.1905 ( 1400 PWs) bands (ev): -18.8593 -18.8593 -14.3601 -14.3601 -3.2867 -3.2867 -2.4698 -2.4698 -2.3557 -2.3557 4.0580 4.0580 4.2664 4.2664 4.3365 4.3365 14.1044 14.1044 14.4709 14.4709 14.5143 14.5143 17.6172 17.6172 k = 0.1964 0.1964 0.1964 ( 1400 PWs) bands (ev): -18.8456 -18.8456 -14.3608 -14.3608 -3.3092 -3.3092 -2.4928 -2.4928 -2.3841 -2.3841 4.0631 4.0631 4.2486 4.2486 4.3183 4.3183 14.2021 14.2021 14.5903 14.5903 14.6359 14.6359 17.5149 17.5149 k = 0.2024 0.2024 0.2024 ( 1406 PWs) bands (ev): -18.8318 -18.8318 -14.3612 -14.3612 -3.3319 -3.3319 -2.5158 -2.5158 -2.4132 -2.4132 4.0696 4.0696 4.2302 4.2302 4.2995 4.2995 14.2956 14.2956 14.7111 14.7111 14.7589 14.7589 17.4149 17.4149 k = 0.2083 0.2083 0.2083 ( 1406 PWs) bands (ev): -18.8179 -18.8179 -14.3613 -14.3613 -3.3548 -3.3548 -2.5387 -2.5387 -2.4429 -2.4429 4.0775 4.0775 4.2112 4.2112 4.2801 4.2801 14.3839 14.3839 14.8332 14.8332 14.8831 14.8831 17.3175 17.3175 k = 0.2143 0.2143 0.2143 ( 1403 PWs) bands (ev): -18.8040 -18.8040 -14.3611 -14.3611 -3.3778 -3.3778 -2.5615 -2.5615 -2.4730 -2.4730 4.0864 4.0864 4.1918 4.1918 4.2601 4.2601 14.4660 14.4660 14.9561 14.9561 15.0081 15.0081 17.2224 17.2224 k = 0.2202 0.2202 0.2202 ( 1409 PWs) bands (ev): -18.7901 -18.7901 -14.3606 -14.3606 -3.4009 -3.4009 -2.5841 -2.5841 -2.5035 -2.5035 4.0960 4.0960 4.1720 4.1720 4.2395 4.2395 14.5405 14.5405 15.0795 15.0795 15.1333 15.1333 17.1300 17.1300 k = 0.2262 0.2262 0.2262 ( 1415 PWs) bands (ev): -18.7762 -18.7762 -14.3599 -14.3599 -3.4241 -3.4241 -2.6065 -2.6065 -2.5342 -2.5342 4.1059 4.1059 4.1518 4.1518 4.2184 4.2184 14.6065 14.6065 15.2027 15.2027 15.2582 15.2582 17.0415 17.0415 k = 0.2321 0.2321 0.2321 ( 1409 PWs) bands (ev): -18.7623 -18.7623 -14.3588 -14.3588 -3.4473 -3.4473 -2.6287 -2.6287 -2.5649 -2.5649 4.1143 4.1143 4.1329 4.1329 4.1966 4.1966 14.6627 14.6627 15.3252 15.3252 15.3817 15.3817 16.9577 16.9577 k = 0.2381 0.2381 0.2381 ( 1406 PWs) bands (ev): -18.7484 -18.7484 -14.3575 -14.3575 -3.4704 -3.4704 -2.6506 -2.6506 -2.5955 -2.5955 4.1058 4.1058 4.1306 4.1306 4.1744 4.1744 14.7084 14.7084 15.4456 15.4456 15.5024 15.5024 16.8797 16.8797 k = 0.2440 0.2440 0.2440 ( 1412 PWs) bands (ev): -18.7345 -18.7345 -14.3559 -14.3559 -3.4934 -3.4934 -2.6722 -2.6722 -2.6261 -2.6261 4.0850 4.0850 4.1396 4.1396 4.1516 4.1516 14.7430 14.7430 15.5624 15.5624 15.6181 15.6181 16.8093 16.8093 k = 0.2500 0.2500 0.2500 ( 1412 PWs) bands (ev): -18.7208 -18.7208 -14.3541 -14.3541 -3.5163 -3.5163 -2.6934 -2.6934 -2.6563 -2.6563 4.0629 4.0629 4.1284 4.1284 4.1490 4.1490 14.7662 14.7662 15.6729 15.6729 15.7255 15.7255 16.7490 16.7490 k = 0.2560 0.2560 0.2560 ( 1412 PWs) bands (ev): -18.7071 -18.7071 -14.3520 -14.3520 -3.5390 -3.5390 -2.7144 -2.7144 -2.6861 -2.6861 4.0401 4.0401 4.1046 4.1046 4.1578 4.1578 14.7786 14.7786 15.7728 15.7728 15.8193 15.8193 16.7032 16.7032 k = 0.2619 0.2619 0.2619 ( 1412 PWs) bands (ev): -18.6935 -18.6935 -14.3497 -14.3497 -3.5614 -3.5614 -2.7349 -2.7349 -2.7154 -2.7154 4.0169 4.0169 4.0805 4.0805 4.1655 4.1655 14.7810 14.7810 15.8559 15.8559 15.8929 15.8929 16.6780 16.6780 k = 0.2679 0.2679 0.2679 ( 1412 PWs) bands (ev): -18.6801 -18.6801 -14.3471 -14.3471 -3.5836 -3.5836 -2.7550 -2.7550 -2.7441 -2.7441 3.9932 3.9932 4.0559 4.0559 4.1717 4.1717 14.7746 14.7746 15.9146 15.9146 15.9395 15.9395 16.6809 16.6809 k = 0.2738 0.2738 0.2738 ( 1418 PWs) bands (ev): -18.6668 -18.6668 -14.3444 -14.3444 -3.6054 -3.6054 -2.7748 -2.7748 -2.7721 -2.7721 3.9693 3.9693 4.0309 4.0309 4.1763 4.1763 14.7609 14.7609 15.9440 15.9440 15.9570 15.9570 16.7168 16.7168 k = 0.2798 0.2798 0.2798 ( 1418 PWs) bands (ev): -18.6537 -18.6537 -14.3414 -14.3414 -3.6267 -3.6267 -2.7993 -2.7993 -2.7940 -2.7940 3.9450 3.9450 4.0057 4.0057 4.1791 4.1791 14.7415 14.7415 15.9453 15.9453 15.9493 15.9493 16.7846 16.7846 k = 0.2857 0.2857 0.2857 ( 1418 PWs) bands (ev): -18.6407 -18.6407 -14.3383 -14.3383 -3.6477 -3.6477 -2.8256 -2.8256 -2.8129 -2.8129 3.9204 3.9204 3.9801 3.9801 4.1797 4.1797 14.7182 14.7182 15.9237 15.9237 15.9252 15.9252 16.8774 16.8774 k = 0.2917 0.2917 0.2917 ( 1421 PWs) bands (ev): -18.6279 -18.6279 -14.3350 -14.3350 -3.6681 -3.6681 -2.8510 -2.8510 -2.8312 -2.8312 3.8956 3.8956 3.9543 3.9543 4.1781 4.1781 14.6924 14.6924 15.8868 15.8868 15.8914 15.8914 16.9875 16.9875 k = 0.2976 0.2976 0.2976 ( 1427 PWs) bands (ev): -18.6154 -18.6154 -14.3316 -14.3316 -3.6880 -3.6880 -2.8755 -2.8755 -2.8490 -2.8490 3.8707 3.8707 3.9283 3.9283 4.1739 4.1739 14.6655 14.6655 15.8433 15.8433 15.8495 15.8495 17.1092 17.1092 k = 0.3036 0.3036 0.3036 ( 1427 PWs) bands (ev): -18.6030 -18.6030 -14.3281 -14.3281 -3.7072 -3.7072 -2.8989 -2.8989 -2.8664 -2.8664 3.8456 3.8456 3.9022 3.9022 4.1672 4.1672 14.6387 14.6387 15.7964 15.7964 15.8033 15.8033 17.2387 17.2387 k = 0.3095 0.3095 0.3095 ( 1421 PWs) bands (ev): -18.5909 -18.5909 -14.3244 -14.3244 -3.7258 -3.7258 -2.9212 -2.9212 -2.8832 -2.8832 3.8205 3.8205 3.8760 3.8760 4.1578 4.1578 14.6131 14.6131 15.7479 15.7479 15.7551 15.7551 17.3737 17.3737 k = 0.3155 0.3155 0.3155 ( 1421 PWs) bands (ev): -18.5790 -18.5790 -14.3207 -14.3207 -3.7438 -3.7438 -2.9424 -2.9424 -2.8995 -2.8995 3.7953 3.7953 3.8497 3.8497 4.1456 4.1456 14.5894 14.5894 15.6991 15.6991 15.7062 15.7062 17.5126 17.5126 k = 0.3214 0.3214 0.3214 ( 1418 PWs) bands (ev): -18.5674 -18.5674 -14.3170 -14.3170 -3.7610 -3.7610 -2.9625 -2.9625 -2.9153 -2.9153 3.7701 3.7701 3.8234 3.8234 4.1306 4.1306 14.5683 14.5683 15.6507 15.6507 15.6576 15.6576 17.6544 17.6544 k = 0.3274 0.3274 0.3274 ( 1418 PWs) bands (ev): -18.5560 -18.5560 -14.3132 -14.3132 -3.7776 -3.7776 -2.9814 -2.9814 -2.9305 -2.9305 3.7450 3.7450 3.7972 3.7972 4.1129 4.1129 14.5503 14.5503 15.6032 15.6032 15.6099 15.6099 17.7987 17.7987 k = 0.3333 0.3333 0.3333 ( 1424 PWs) bands (ev): -18.5449 -18.5449 -14.3093 -14.3093 -3.7933 -3.7933 -2.9992 -2.9992 -2.9452 -2.9452 3.7201 3.7201 3.7712 3.7712 4.0923 4.0923 14.5359 14.5359 15.5570 15.5570 15.5634 15.5634 17.9447 17.9447 k = 0.3393 0.3393 0.3393 ( 1418 PWs) bands (ev): -18.5341 -18.5341 -14.3055 -14.3055 -3.8083 -3.8083 -3.0157 -3.0157 -2.9593 -2.9593 3.6953 3.6953 3.7453 3.7453 4.0692 4.0692 14.5252 14.5252 15.5123 15.5123 15.5183 15.5183 18.0924 18.0924 k = 0.3452 0.3452 0.3452 ( 1418 PWs) bands (ev): -18.5236 -18.5236 -14.3017 -14.3017 -3.8224 -3.8224 -3.0311 -3.0311 -2.9729 -2.9729 3.6708 3.6708 3.7197 3.7197 4.0435 4.0435 14.5184 14.5184 15.4693 15.4693 15.4749 15.4749 18.2414 18.2414 k = 0.3512 0.3512 0.3512 ( 1421 PWs) bands (ev): -18.5134 -18.5134 -14.2980 -14.2980 -3.8358 -3.8358 -3.0454 -3.0454 -2.9860 -2.9860 3.6466 3.6466 3.6944 3.6944 4.0153 4.0153 14.5156 14.5156 15.4279 15.4279 15.4333 15.4333 18.3915 18.3915 k = 0.3571 0.3571 0.3571 ( 1421 PWs) bands (ev): -18.5035 -18.5035 -14.2943 -14.2943 -3.8483 -3.8483 -3.0584 -3.0584 -2.9984 -2.9984 3.6227 3.6227 3.6695 3.6695 3.9850 3.9850 14.5167 14.5167 15.3884 15.3884 15.3934 15.3934 18.5425 18.5425 k = 0.3631 0.3631 0.3631 ( 1421 PWs) bands (ev): -18.4940 -18.4940 -14.2906 -14.2906 -3.8601 -3.8601 -3.0703 -3.0703 -3.0104 -3.0104 3.5993 3.5993 3.6450 3.6450 3.9527 3.9527 14.5217 14.5217 15.3507 15.3507 15.3554 15.3554 18.6945 18.6945 k = 0.3690 0.3690 0.3690 ( 1421 PWs) bands (ev): -18.4847 -18.4847 -14.2871 -14.2871 -3.8711 -3.8711 -3.0811 -3.0811 -3.0217 -3.0217 3.5763 3.5763 3.6210 3.6210 3.9186 3.9186 14.5303 14.5303 15.3149 15.3149 15.3193 15.3193 18.8471 18.8471 k = 0.3750 0.3750 0.3750 ( 1415 PWs) bands (ev): -18.4759 -18.4759 -14.2836 -14.2836 -3.8812 -3.8812 -3.0908 -3.0908 -3.0326 -3.0326 3.5538 3.5538 3.5975 3.5975 3.8831 3.8831 14.5424 14.5424 15.2809 15.2809 15.2850 15.2850 19.0004 19.0004 k = 0.3810 0.3810 0.3810 ( 1424 PWs) bands (ev): -18.4673 -18.4673 -14.2803 -14.2803 -3.8906 -3.8906 -3.0995 -3.0995 -3.0428 -3.0428 3.5320 3.5320 3.5747 3.5747 3.8463 3.8463 14.5576 14.5576 15.2488 15.2488 15.2525 15.2525 19.1543 19.1543 k = 0.3869 0.3869 0.3869 ( 1412 PWs) bands (ev): -18.4592 -18.4592 -14.2771 -14.2771 -3.8993 -3.8993 -3.1071 -3.1071 -3.0525 -3.0525 3.5107 3.5107 3.5525 3.5525 3.8086 3.8086 14.5757 14.5757 15.2185 15.2185 15.2220 15.2220 19.3086 19.3086 k = 0.3929 0.3929 0.3929 ( 1412 PWs) bands (ev): -18.4514 -18.4514 -14.2740 -14.2740 -3.9073 -3.9073 -3.1138 -3.1138 -3.0617 -3.0617 3.4902 3.4902 3.5311 3.5311 3.7703 3.7703 14.5964 14.5964 15.1900 15.1900 15.1932 15.1932 19.4633 19.4633 k = 0.3988 0.3988 0.3988 ( 1412 PWs) bands (ev): -18.4439 -18.4439 -14.2711 -14.2711 -3.9145 -3.9145 -3.1195 -3.1195 -3.0704 -3.0704 3.4704 3.4704 3.5105 3.5105 3.7316 3.7316 14.6192 14.6192 15.1633 15.1633 15.1662 15.1662 19.6183 19.6183 k = 0.4048 0.4048 0.4048 ( 1412 PWs) bands (ev): -18.4369 -18.4369 -14.2683 -14.2683 -3.9211 -3.9211 -3.1244 -3.1244 -3.0785 -3.0785 3.4514 3.4514 3.4907 3.4907 3.6930 3.6930 14.6437 14.6437 15.1383 15.1383 15.1410 15.1410 19.7734 19.7734 k = 0.4107 0.4107 0.4107 ( 1412 PWs) bands (ev): -18.4302 -18.4302 -14.2656 -14.2656 -3.9271 -3.9271 -3.1285 -3.1285 -3.0861 -3.0861 3.4332 3.4332 3.4719 3.4719 3.6548 3.6548 14.6697 14.6697 15.1150 15.1150 15.1175 15.1175 19.9285 19.9285 k = 0.4167 0.4167 0.4167 ( 1415 PWs) bands (ev): -18.4240 -18.4240 -14.2632 -14.2632 -3.9325 -3.9325 -3.1319 -3.1319 -3.0931 -3.0931 3.4159 3.4159 3.4540 3.4540 3.6173 3.6173 14.6965 14.6965 15.0934 15.0934 15.0957 15.0957 20.0834 20.0834 k = 0.4226 0.4226 0.4226 ( 1415 PWs) bands (ev): -18.4181 -18.4181 -14.2608 -14.2608 -3.9374 -3.9374 -3.1345 -3.1345 -3.0997 -3.0997 3.3996 3.3996 3.4371 3.4371 3.5808 3.5808 14.7239 14.7239 15.0735 15.0735 15.0755 15.0755 20.2380 20.2380 k = 0.4286 0.4286 0.4286 ( 1415 PWs) bands (ev): -18.4127 -18.4127 -14.2587 -14.2587 -3.9417 -3.9417 -3.1366 -3.1366 -3.1057 -3.1057 3.3841 3.3841 3.4212 3.4212 3.5456 3.5456 14.7513 14.7513 15.0552 15.0552 15.0571 15.0571 20.3919 20.3919 k = 0.4345 0.4345 0.4345 ( 1418 PWs) bands (ev): -18.4076 -18.4076 -14.2567 -14.2567 -3.9456 -3.9456 -3.1382 -3.1382 -3.1112 -3.1112 3.3696 3.3696 3.4065 3.4065 3.5121 3.5121 14.7784 14.7784 15.0385 15.0385 15.0402 15.0402 20.5448 20.5448 k = 0.4405 0.4405 0.4405 ( 1418 PWs) bands (ev): -18.4030 -18.4030 -14.2549 -14.2549 -3.9489 -3.9489 -3.1393 -3.1393 -3.1162 -3.1162 3.3561 3.3561 3.3928 3.3928 3.4806 3.4806 14.8048 14.8048 15.0233 15.0233 15.0248 15.0248 20.6962 20.6962 k = 0.4464 0.4464 0.4464 ( 1412 PWs) bands (ev): -18.3988 -18.3988 -14.2533 -14.2533 -3.9519 -3.9519 -3.1400 -3.1400 -3.1208 -3.1208 3.3436 3.3436 3.3804 3.3804 3.4514 3.4514 14.8300 14.8300 15.0097 15.0097 15.0111 15.0111 20.8455 20.8455 k = 0.4524 0.4524 0.4524 ( 1412 PWs) bands (ev): -18.3950 -18.3950 -14.2518 -14.2518 -3.9545 -3.9545 -3.1404 -3.1404 -3.1248 -3.1248 3.3320 3.3320 3.3692 3.3692 3.4248 3.4248 14.8537 14.8537 14.9976 14.9976 14.9988 14.9988 20.9916 20.9916 k = 0.4583 0.4583 0.4583 ( 1400 PWs) bands (ev): -18.3917 -18.3917 -14.2505 -14.2505 -3.9567 -3.9567 -3.1406 -3.1406 -3.1283 -3.1283 3.3214 3.3214 3.3592 3.3592 3.4011 3.4011 14.8755 14.8755 14.9869 14.9869 14.9881 14.9881 21.1335 21.1335 k = 0.4643 0.4643 0.4643 ( 1400 PWs) bands (ev): -18.3888 -18.3888 -14.2494 -14.2494 -3.9586 -3.9586 -3.1406 -3.1406 -3.1314 -3.1314 3.3118 3.3118 3.3505 3.3505 3.3805 3.3805 14.8951 14.8951 14.9778 14.9778 14.9788 14.9788 21.2691 21.2691 k = 0.4702 0.4702 0.4702 ( 1394 PWs) bands (ev): -18.3863 -18.3863 -14.2484 -14.2484 -3.9601 -3.9601 -3.1405 -3.1405 -3.1340 -3.1340 3.3031 3.3031 3.3431 3.3431 3.3633 3.3633 14.9122 14.9122 14.9700 14.9700 14.9710 14.9710 21.3959 21.3959 k = 0.4762 0.4762 0.4762 ( 1394 PWs) bands (ev): -18.3843 -18.3843 -14.2477 -14.2477 -3.9613 -3.9613 -3.1403 -3.1403 -3.1361 -3.1361 3.2954 3.2954 3.3370 3.3370 3.3494 3.3494 14.9266 14.9266 14.9637 14.9637 14.9647 14.9647 21.5101 21.5101 k = 0.4821 0.4821 0.4821 ( 1382 PWs) bands (ev): -18.3827 -18.3827 -14.2471 -14.2471 -3.9623 -3.9623 -3.1401 -3.1401 -3.1377 -3.1377 3.2890 3.2890 3.3323 3.3323 3.3390 3.3390 14.9380 14.9380 14.9589 14.9589 14.9597 14.9597 21.6070 21.6070 k = 0.4881 0.4881 0.4881 ( 1376 PWs) bands (ev): -18.3816 -18.3816 -14.2466 -14.2466 -3.9629 -3.9629 -3.1400 -3.1400 -3.1389 -3.1389 3.2841 3.2841 3.3289 3.3289 3.3318 3.3318 14.9463 14.9463 14.9554 14.9554 14.9562 14.9562 21.6811 21.6812 k = 0.4940 0.4940 0.4940 ( 1376 PWs) bands (ev): -18.3809 -18.3809 -14.2464 -14.2464 -3.9633 -3.9633 -3.1399 -3.1399 -3.1396 -3.1396 3.2810 3.2810 3.3269 3.3269 3.3276 3.3276 14.9512 14.9512 14.9533 14.9533 14.9542 14.9542 21.7278 21.7278 k = 0.5000 0.5000 0.5000 ( 1376 PWs) bands (ev): -18.3807 -18.3807 -14.2463 -14.2463 -3.9635 -3.9635 -3.1398 -3.1398 -3.1398 -3.1398 3.2799 3.2799 3.3262 3.3262 3.3262 3.3262 14.9526 14.9526 14.9526 14.9526 14.9538 14.9538 21.7437 21.7437 k = 0.5000 0.5000 0.5000 ( 1376 PWs) bands (ev): -18.3807 -18.3807 -14.2463 -14.2463 -3.9635 -3.9635 -3.1398 -3.1398 -3.1398 -3.1398 3.2799 3.2799 3.3262 3.3262 3.3262 3.3262 14.9526 14.9526 14.9526 14.9526 14.9538 14.9538 21.7437 21.7437 k = 0.4926 0.5000 0.4926 ( 1376 PWs) bands (ev): -18.3809 -18.3809 -14.2464 -14.2464 -3.9633 -3.9633 -3.1401 -3.1401 -3.1394 -3.1394 3.2810 3.2810 3.3269 3.3269 3.3275 3.3275 14.9509 14.9509 14.9533 14.9533 14.9545 14.9545 21.7273 21.7273 k = 0.4853 0.5000 0.4853 ( 1376 PWs) bands (ev): -18.3816 -18.3816 -14.2466 -14.2466 -3.9629 -3.9629 -3.1409 -3.1409 -3.1379 -3.1379 3.2842 3.2842 3.3292 3.3292 3.3316 3.3316 14.9452 14.9452 14.9548 14.9548 14.9579 14.9579 21.6771 21.6771 k = 0.4779 0.5000 0.4779 ( 1384 PWs) bands (ev): -18.3828 -18.3828 -14.2471 -14.2471 -3.9623 -3.9623 -3.1423 -3.1423 -3.1355 -3.1355 3.2892 3.2892 3.3330 3.3330 3.3385 3.3385 14.9355 14.9355 14.9571 14.9571 14.9639 14.9639 21.5918 21.5918 k = 0.4706 0.5000 0.4706 ( 1392 PWs) bands (ev): -18.3844 -18.3844 -14.2477 -14.2477 -3.9614 -3.9614 -3.1442 -3.1442 -3.1322 -3.1322 3.2959 3.2959 3.3387 3.3387 3.3482 3.3482 14.9221 14.9221 14.9604 14.9604 14.9724 14.9724 21.4741 21.4741 k = 0.4632 0.5000 0.4632 ( 1400 PWs) bands (ev): -18.3864 -18.3864 -14.2485 -14.2485 -3.9602 -3.9602 -3.1465 -3.1465 -3.1278 -3.1278 3.3037 3.3037 3.3462 3.3462 3.3610 3.3610 14.9051 14.9051 14.9646 14.9646 14.9834 14.9834 21.3308 21.3308 k = 0.4559 0.5000 0.4559 ( 1400 PWs) bands (ev): -18.3889 -18.3889 -14.2494 -14.2494 -3.9589 -3.9589 -3.1491 -3.1491 -3.1225 -3.1225 3.3123 3.3123 3.3559 3.3559 3.3767 3.3767 14.8848 14.8848 14.9697 14.9697 14.9968 14.9968 21.1700 21.1700 k = 0.4485 0.5000 0.4485 ( 1404 PWs) bands (ev): -18.3918 -18.3918 -14.2506 -14.2506 -3.9573 -3.9573 -3.1521 -3.1521 -3.1161 -3.1161 3.3213 3.3213 3.3677 3.3677 3.3955 3.3955 14.8613 14.8613 14.9758 14.9758 15.0128 15.0128 20.9978 20.9978 k = 0.4412 0.5000 0.4412 ( 1404 PWs) bands (ev): -18.3952 -18.3952 -14.2519 -14.2519 -3.9555 -3.9555 -3.1553 -3.1553 -3.1088 -3.1088 3.3308 3.3308 3.3817 3.3817 3.4173 3.4173 14.8350 14.8350 14.9829 14.9829 15.0313 15.0313 20.8187 20.8187 k = 0.4338 0.5000 0.4338 ( 1412 PWs) bands (ev): -18.3990 -18.3990 -14.2533 -14.2533 -3.9536 -3.9536 -3.1587 -3.1587 -3.1004 -3.1004 3.3406 3.3406 3.3977 3.3977 3.4419 3.4419 14.8060 14.8060 14.9910 14.9910 15.0524 15.0524 20.6353 20.6353 k = 0.4265 0.5000 0.4265 ( 1412 PWs) bands (ev): -18.4032 -18.4032 -14.2550 -14.2550 -3.9516 -3.9516 -3.1620 -3.1620 -3.0910 -3.0910 3.3510 3.3510 3.4155 3.4155 3.4692 3.4692 14.7747 14.7747 15.0001 15.0001 15.0762 15.0762 20.4495 20.4495 k = 0.4191 0.5000 0.4191 ( 1412 PWs) bands (ev): -18.4078 -18.4078 -14.2568 -14.2568 -3.9495 -3.9495 -3.1653 -3.1653 -3.0805 -3.0805 3.3618 3.3618 3.4349 3.4349 3.4989 3.4989 14.7415 14.7415 15.0102 15.0102 15.1027 15.1027 20.2624 20.2624 k = 0.4118 0.5000 0.4118 ( 1412 PWs) bands (ev): -18.4128 -18.4128 -14.2588 -14.2588 -3.9473 -3.9473 -3.1684 -3.1684 -3.0690 -3.0690 3.3733 3.3733 3.4557 3.4557 3.5309 3.5309 14.7067 14.7067 15.0214 15.0214 15.1319 15.1319 20.0747 20.0747 k = 0.4044 0.5000 0.4044 ( 1410 PWs) bands (ev): -18.4182 -18.4182 -14.2609 -14.2609 -3.9451 -3.9451 -3.1711 -3.1711 -3.0564 -3.0564 3.3854 3.3854 3.4778 3.4778 3.5649 3.5649 14.6706 14.6706 15.0337 15.0337 15.1639 15.1639 19.8871 19.8871 k = 0.3971 0.5000 0.3971 ( 1414 PWs) bands (ev): -18.4240 -18.4240 -14.2632 -14.2632 -3.9429 -3.9429 -3.1734 -3.1734 -3.0428 -3.0428 3.3981 3.3981 3.5008 3.5008 3.6008 3.6008 14.6337 14.6337 15.0470 15.0470 15.1988 15.1988 19.6999 19.6999 k = 0.3897 0.5000 0.3897 ( 1414 PWs) bands (ev): -18.4302 -18.4302 -14.2657 -14.2657 -3.9408 -3.9408 -3.1751 -3.1751 -3.0280 -3.0280 3.4116 3.4116 3.5248 3.5248 3.6382 3.6382 14.5963 14.5963 15.0616 15.0616 15.2367 15.2367 19.5134 19.5134 k = 0.3824 0.5000 0.3824 ( 1410 PWs) bands (ev): -18.4367 -18.4367 -14.2683 -14.2683 -3.9387 -3.9387 -3.1761 -3.1761 -3.0121 -3.0121 3.4258 3.4258 3.5494 3.5494 3.6769 3.6769 14.5588 14.5588 15.0772 15.0772 15.2776 15.2776 19.3278 19.3278 k = 0.3750 0.5000 0.3750 ( 1414 PWs) bands (ev): -18.4435 -18.4435 -14.2711 -14.2711 -3.9367 -3.9367 -3.1763 -3.1763 -2.9952 -2.9952 3.4406 3.4406 3.5745 3.5745 3.7166 3.7166 14.5216 14.5216 15.0941 15.0941 15.3215 15.3215 19.1434 19.1434 k = 0.3676 0.5000 0.3676 ( 1414 PWs) bands (ev): -18.4507 -18.4507 -14.2740 -14.2740 -3.9348 -3.9348 -3.1756 -3.1756 -2.9772 -2.9772 3.4561 3.4561 3.5998 3.5998 3.7572 3.7572 14.4851 14.4851 15.1122 15.1122 15.3686 15.3686 18.9604 18.9604 k = 0.3603 0.5000 0.3603 ( 1418 PWs) bands (ev): -18.4582 -18.4582 -14.2771 -14.2771 -3.9331 -3.9331 -3.1738 -3.1738 -2.9581 -2.9581 3.4723 3.4723 3.6253 3.6253 3.7984 3.7984 14.4497 14.4497 15.1315 15.1315 15.4190 15.4190 18.7787 18.7787 k = 0.3529 0.5000 0.3529 ( 1418 PWs) bands (ev): -18.4660 -18.4660 -14.2804 -14.2804 -3.9315 -3.9315 -3.1708 -3.1708 -2.9379 -2.9379 3.4891 3.4891 3.6507 3.6507 3.8399 3.8399 14.4157 14.4157 15.1522 15.1522 15.4726 15.4726 18.5987 18.5987 k = 0.3456 0.5000 0.3456 ( 1422 PWs) bands (ev): -18.4740 -18.4740 -14.2838 -14.2838 -3.9300 -3.9300 -3.1667 -3.1667 -2.9167 -2.9167 3.5064 3.5064 3.6758 3.6758 3.8814 3.8814 14.3836 14.3836 15.1742 15.1742 15.5296 15.5296 18.4203 18.4203 k = 0.3382 0.5000 0.3382 ( 1418 PWs) bands (ev): -18.4823 -18.4823 -14.2873 -14.2873 -3.9288 -3.9288 -3.1611 -3.1611 -2.8944 -2.8944 3.5244 3.5244 3.7004 3.7004 3.9229 3.9229 14.3537 14.3537 15.1975 15.1975 15.5901 15.5901 18.2437 18.2437 k = 0.3309 0.5000 0.3309 ( 1418 PWs) bands (ev): -18.4909 -18.4909 -14.2910 -14.2910 -3.9277 -3.9277 -3.1542 -3.1542 -2.8711 -2.8711 3.5429 3.5429 3.7244 3.7244 3.9639 3.9639 14.3264 14.3264 15.2223 15.2223 15.6540 15.6540 18.0690 18.0690 k = 0.3235 0.5000 0.3235 ( 1418 PWs) bands (ev): -18.4996 -18.4996 -14.2947 -14.2947 -3.9267 -3.9267 -3.1459 -3.1459 -2.8468 -2.8468 3.5619 3.5619 3.7474 3.7474 4.0042 4.0042 14.3019 14.3019 15.2485 15.2485 15.7215 15.7215 17.8963 17.8963 k = 0.3162 0.5000 0.3162 ( 1418 PWs) bands (ev): -18.5086 -18.5086 -14.2987 -14.2987 -3.9259 -3.9259 -3.1361 -3.1361 -2.8215 -2.8215 3.5813 3.5813 3.7695 3.7695 4.0437 4.0437 14.2808 14.2808 15.2762 15.2762 15.7926 15.7926 17.7257 17.7257 k = 0.3088 0.5000 0.3088 ( 1418 PWs) bands (ev): -18.5178 -18.5178 -14.3027 -14.3027 -3.9252 -3.9252 -3.1247 -3.1247 -2.7953 -2.7953 3.6012 3.6012 3.7903 3.7903 4.0820 4.0820 14.2631 14.2631 15.3055 15.3055 15.8673 15.8673 17.5571 17.5571 k = 0.3015 0.5000 0.3015 ( 1414 PWs) bands (ev): -18.5271 -18.5271 -14.3068 -14.3068 -3.9245 -3.9245 -3.1119 -3.1119 -2.7682 -2.7682 3.6215 3.6215 3.8098 3.8098 4.1191 4.1191 14.2493 14.2493 15.3363 15.3363 15.9455 15.9455 17.3908 17.3908 k = 0.2941 0.5000 0.2941 ( 1414 PWs) bands (ev): -18.5366 -18.5366 -14.3111 -14.3111 -3.9239 -3.9239 -3.0975 -3.0975 -2.7402 -2.7402 3.6421 3.6421 3.8277 3.8277 4.1546 4.1546 14.2397 14.2397 15.3687 15.3687 16.0272 16.0272 17.2268 17.2268 k = 0.2868 0.5000 0.2868 ( 1418 PWs) bands (ev): -18.5462 -18.5462 -14.3154 -14.3154 -3.9233 -3.9233 -3.0816 -3.0816 -2.7114 -2.7114 3.6630 3.6630 3.8438 3.8438 4.1885 4.1885 14.2344 14.2344 15.4028 15.4028 16.1123 16.1123 17.0652 17.0652 k = 0.2794 0.5000 0.2794 ( 1410 PWs) bands (ev): -18.5559 -18.5559 -14.3198 -14.3198 -3.9226 -3.9226 -3.0642 -3.0642 -2.6818 -2.6818 3.6842 3.6842 3.8582 3.8582 4.2205 4.2205 14.2337 14.2337 15.4386 15.4386 16.2002 16.2002 16.9061 16.9061 k = 0.2721 0.5000 0.2721 ( 1414 PWs) bands (ev): -18.5657 -18.5657 -14.3244 -14.3244 -3.9219 -3.9219 -3.0454 -3.0454 -2.6514 -2.6514 3.7055 3.7055 3.8707 3.8707 4.2505 4.2505 14.2378 14.2378 15.4762 15.4762 16.2902 16.2902 16.7494 16.7494 k = 0.2647 0.5000 0.2647 ( 1414 PWs) bands (ev): -18.5756 -18.5756 -14.3289 -14.3289 -3.9210 -3.9210 -3.0251 -3.0251 -2.6204 -2.6204 3.7271 3.7271 3.8810 3.8810 4.2783 4.2783 14.2470 14.2470 15.5155 15.5155 16.3799 16.3799 16.5955 16.5955 k = 0.2574 0.5000 0.2574 ( 1414 PWs) bands (ev): -18.5855 -18.5855 -14.3336 -14.3336 -3.9200 -3.9200 -3.0036 -3.0036 -2.5888 -2.5888 3.7487 3.7487 3.8893 3.8893 4.3039 4.3039 14.2613 14.2613 15.5567 15.5567 16.4419 16.4419 16.4643 16.4643 k = 0.2500 0.5000 0.2500 ( 1402 PWs) bands (ev): -18.5954 -18.5954 -14.3383 -14.3383 -3.9188 -3.9188 -2.9807 -2.9807 -2.5566 -2.5566 3.7703 3.7703 3.8953 3.8953 4.3272 4.3272 14.2809 14.2809 15.5997 15.5997 16.2953 16.2953 16.5076 16.5076 k = 0.2426 0.5000 0.2426 ( 1416 PWs) bands (ev): -18.6053 -18.6053 -14.3430 -14.3430 -3.9174 -3.9174 -2.9566 -2.9566 -2.5238 -2.5238 3.7918 3.7918 3.8992 3.8992 4.3481 4.3481 14.3058 14.3058 15.6445 15.6445 16.1497 16.1497 16.4614 16.4614 k = 0.2353 0.5000 0.2353 ( 1420 PWs) bands (ev): -18.6152 -18.6152 -14.3478 -14.3478 -3.9158 -3.9158 -2.9313 -2.9313 -2.4906 -2.4906 3.8131 3.8131 3.9009 3.9009 4.3665 4.3665 14.3363 14.3363 15.6913 15.6913 16.0070 16.0070 16.3550 16.3550 k = 0.2279 0.5000 0.2279 ( 1420 PWs) bands (ev): -18.6251 -18.6251 -14.3526 -14.3526 -3.9138 -3.9138 -2.9050 -2.9050 -2.4570 -2.4570 3.8338 3.8338 3.9008 3.9008 4.3825 4.3825 14.3722 14.3722 15.7397 15.7397 15.8676 15.8676 16.2340 16.2340 k = 0.2206 0.5000 0.2206 ( 1420 PWs) bands (ev): -18.6349 -18.6349 -14.3574 -14.3574 -3.9116 -3.9116 -2.8777 -2.8777 -2.4230 -2.4230 3.8530 3.8530 3.8998 3.8998 4.3960 4.3960 14.4136 14.4136 15.7291 15.7291 15.7924 15.7924 16.1112 16.1112 k = 0.2132 0.5000 0.2132 ( 1424 PWs) bands (ev): -18.6446 -18.6446 -14.3622 -14.3622 -3.9092 -3.9092 -2.8495 -2.8495 -2.3888 -2.3888 3.8671 3.8671 3.9012 3.9012 4.4071 4.4071 14.4606 14.4606 15.5966 15.5966 15.8441 15.8441 15.9904 15.9904 k = 0.2059 0.5000 0.2059 ( 1420 PWs) bands (ev): -18.6542 -18.6542 -14.3670 -14.3670 -3.9064 -3.9064 -2.8206 -2.8206 -2.3543 -2.3543 3.8696 3.8696 3.9118 3.9118 4.4159 4.4159 14.5130 14.5130 15.4666 15.4666 15.8704 15.8704 15.9011 15.9011 k = 0.1985 0.5000 0.1985 ( 1420 PWs) bands (ev): -18.6637 -18.6637 -14.3718 -14.3718 -3.9033 -3.9033 -2.7910 -2.7910 -2.3198 -2.3198 3.8628 3.8628 3.9292 3.9292 4.4224 4.4224 14.5708 14.5708 15.3399 15.3399 15.7580 15.7580 15.9564 15.9564 k = 0.1912 0.5000 0.1912 ( 1414 PWs) bands (ev): -18.6730 -18.6730 -14.3765 -14.3765 -3.8999 -3.8999 -2.7608 -2.7608 -2.2851 -2.2851 3.8515 3.8515 3.9486 3.9486 4.4267 4.4267 14.6338 14.6338 15.2167 15.2167 15.6482 15.6482 16.0153 16.0153 k = 0.1838 0.5000 0.1838 ( 1414 PWs) bands (ev): -18.6822 -18.6822 -14.3811 -14.3811 -3.8963 -3.8963 -2.7302 -2.7302 -2.2505 -2.2505 3.8373 3.8373 3.9684 3.9684 4.4288 4.4288 14.7020 14.7020 15.0972 15.0972 15.5425 15.5425 16.0764 16.0764 k = 0.1765 0.5000 0.1765 ( 1414 PWs) bands (ev): -18.6912 -18.6912 -14.3858 -14.3858 -3.8923 -3.8923 -2.6993 -2.6993 -2.2159 -2.2159 3.8208 3.8208 3.9882 3.9882 4.4290 4.4290 14.7747 14.7747 14.9818 14.9818 15.4413 15.4413 16.1396 16.1396 k = 0.1691 0.5000 0.1691 ( 1434 PWs) bands (ev): -18.7000 -18.7000 -14.3903 -14.3903 -3.8882 -3.8882 -2.6683 -2.6683 -2.1815 -2.1815 3.8022 3.8022 4.0076 4.0076 4.4274 4.4274 14.8426 14.8426 14.8800 14.8800 15.3445 15.3445 16.2048 16.2048 k = 0.1618 0.5000 0.1618 ( 1430 PWs) bands (ev): -18.7085 -18.7085 -14.3948 -14.3948 -3.8838 -3.8838 -2.6372 -2.6372 -2.1474 -2.1474 3.7819 3.7819 4.0267 4.0267 4.4241 4.4241 14.7579 14.7579 14.9393 14.9393 15.2522 15.2522 16.2721 16.2721 k = 0.1544 0.5000 0.1544 ( 1418 PWs) bands (ev): -18.7168 -18.7168 -14.3991 -14.3991 -3.8792 -3.8792 -2.6061 -2.6061 -2.1136 -2.1136 3.7601 3.7601 4.0454 4.0454 4.4193 4.4193 14.6543 14.6543 15.0256 15.0256 15.1648 15.1648 16.3414 16.3414 k = 0.1471 0.5000 0.1471 ( 1418 PWs) bands (ev): -18.7249 -18.7249 -14.4034 -14.4034 -3.8745 -3.8745 -2.5753 -2.5753 -2.0802 -2.0802 3.7369 3.7369 4.0636 4.0636 4.4132 4.4132 14.5541 14.5541 15.0766 15.0766 15.1222 15.1222 16.4127 16.4127 k = 0.1397 0.5000 0.1397 ( 1418 PWs) bands (ev): -18.7326 -18.7326 -14.4075 -14.4075 -3.8696 -3.8696 -2.5449 -2.5449 -2.0473 -2.0473 3.7125 3.7125 4.0811 4.0811 4.4059 4.4059 14.4580 14.4580 15.0004 15.0004 15.2155 15.2155 16.4858 16.4858 k = 0.1324 0.5000 0.1324 ( 1418 PWs) bands (ev): -18.7401 -18.7401 -14.4115 -14.4115 -3.8646 -3.8646 -2.5150 -2.5150 -2.0150 -2.0150 3.6872 3.6872 4.0980 4.0980 4.3976 4.3976 14.3660 14.3660 14.9260 14.9260 15.3154 15.3154 16.5608 16.5608 k = 0.1250 0.5000 0.1250 ( 1426 PWs) bands (ev): -18.7473 -18.7473 -14.4153 -14.4153 -3.8596 -3.8596 -2.4857 -2.4857 -1.9835 -1.9835 3.6612 3.6612 4.1143 4.1143 4.3885 4.3885 14.2784 14.2784 14.8558 14.8558 15.4192 15.4192 16.6374 16.6374 k = 0.1176 0.5000 0.1176 ( 1422 PWs) bands (ev): -18.7541 -18.7541 -14.4190 -14.4190 -3.8546 -3.8546 -2.4573 -2.4573 -1.9528 -1.9528 3.6348 3.6348 4.1298 4.1298 4.3788 4.3788 14.1952 14.1952 14.7899 14.7899 15.5266 15.5266 16.7155 16.7155 k = 0.1103 0.5000 0.1103 ( 1422 PWs) bands (ev): -18.7606 -18.7606 -14.4226 -14.4226 -3.8496 -3.8496 -2.4297 -2.4297 -1.9230 -1.9230 3.6082 3.6082 4.1445 4.1445 4.3687 4.3687 14.1166 14.1166 14.7283 14.7283 15.6372 15.6372 16.7949 16.7949 k = 0.1029 0.5000 0.1029 ( 1426 PWs) bands (ev): -18.7668 -18.7668 -14.4259 -14.4259 -3.8446 -3.8446 -2.4033 -2.4033 -1.8943 -1.8943 3.5817 3.5817 4.1584 4.1584 4.3584 4.3584 14.0425 14.0425 14.6709 14.6709 15.7508 15.7508 16.8754 16.8754 k = 0.0956 0.5000 0.0956 ( 1426 PWs) bands (ev): -18.7726 -18.7726 -14.4291 -14.4291 -3.8398 -3.8398 -2.3780 -2.3780 -1.8668 -1.8668 3.5556 3.5556 4.1715 4.1715 4.3480 4.3480 13.9732 13.9732 14.6177 14.6177 15.8672 15.8672 16.9567 16.9567 k = 0.0882 0.5000 0.0882 ( 1420 PWs) bands (ev): -18.7780 -18.7780 -14.4320 -14.4320 -3.8351 -3.8351 -2.3541 -2.3541 -1.8406 -1.8406 3.5300 3.5300 4.1836 4.1836 4.3377 4.3377 13.9086 13.9086 14.5687 14.5687 15.9861 15.9861 17.0384 17.0384 k = 0.0809 0.5000 0.0809 ( 1420 PWs) bands (ev): -18.7830 -18.7830 -14.4348 -14.4348 -3.8307 -3.8307 -2.3316 -2.3316 -1.8158 -1.8158 3.5053 3.5053 4.1948 4.1948 4.3277 4.3277 13.8489 13.8489 14.5238 14.5238 16.1071 16.1071 17.1200 17.1200 k = 0.0735 0.5000 0.0735 ( 1420 PWs) bands (ev): -18.7876 -18.7876 -14.4374 -14.4374 -3.8264 -3.8264 -2.3107 -2.3107 -1.7926 -1.7926 3.4818 3.4818 4.2049 4.2049 4.3182 4.3182 13.7942 13.7942 14.4830 14.4830 16.2300 16.2300 17.2010 17.2010 k = 0.0662 0.5000 0.0662 ( 1420 PWs) bands (ev): -18.7918 -18.7918 -14.4397 -14.4397 -3.8225 -3.8225 -2.2915 -2.2915 -1.7711 -1.7711 3.4596 3.4596 4.2140 4.2140 4.3094 4.3094 13.7444 13.7444 14.4462 14.4462 16.3546 16.3546 17.2806 17.2806 k = 0.0588 0.5000 0.0588 ( 1416 PWs) bands (ev): -18.7956 -18.7956 -14.4418 -14.4418 -3.8188 -3.8188 -2.2740 -2.2740 -1.7515 -1.7515 3.4390 3.4390 4.2219 4.2219 4.3014 4.3014 13.6997 13.6997 14.4134 14.4134 16.4804 16.4804 17.3579 17.3579 k = 0.0515 0.5000 0.0515 ( 1416 PWs) bands (ev): -18.7990 -18.7990 -14.4437 -14.4437 -3.8155 -3.8155 -2.2584 -2.2584 -1.7338 -1.7338 3.4203 3.4203 4.2285 4.2285 4.2945 4.2945 13.6601 13.6601 14.3845 14.3845 16.6071 16.6071 17.4319 17.4319 k = 0.0441 0.5000 0.0441 ( 1416 PWs) bands (ev): -18.8019 -18.8019 -14.4453 -14.4453 -3.8126 -3.8126 -2.2447 -2.2447 -1.7182 -1.7182 3.4036 3.4036 4.2337 4.2337 4.2889 4.2889 13.6257 13.6257 14.3596 14.3596 16.7342 16.7342 17.5013 17.5013 k = 0.0368 0.5000 0.0368 ( 1416 PWs) bands (ev): -18.8044 -18.8044 -14.4467 -14.4467 -3.8100 -3.8100 -2.2330 -2.2330 -1.7048 -1.7048 3.3891 3.3891 4.2375 4.2375 4.2846 4.2846 13.5965 13.5965 14.3386 14.3386 16.8611 16.8611 17.5646 17.5646 k = 0.0294 0.5000 0.0294 ( 1416 PWs) bands (ev): -18.8064 -18.8064 -14.4478 -14.4478 -3.8079 -3.8079 -2.2234 -2.2234 -1.6937 -1.6937 3.3770 3.3770 4.2398 4.2398 4.2818 4.2818 13.5726 13.5726 14.3214 14.3214 16.9868 16.9868 17.6199 17.6199 k = 0.0221 0.5000 0.0221 ( 1416 PWs) bands (ev): -18.8080 -18.8080 -14.4487 -14.4487 -3.8063 -3.8063 -2.2158 -2.2158 -1.6850 -1.6850 3.3675 3.3675 4.2410 4.2410 4.2802 4.2802 13.5539 13.5539 14.3080 14.3080 17.1096 17.1096 17.6655 17.6655 k = 0.0147 0.5000 0.0147 ( 1416 PWs) bands (ev): -18.8092 -18.8092 -14.4494 -14.4494 -3.8051 -3.8051 -2.2104 -2.2104 -1.6787 -1.6787 3.3606 3.3606 4.2413 4.2413 4.2795 4.2795 13.5406 13.5406 14.2985 14.2985 17.2250 17.2250 17.6992 17.6992 k = 0.0074 0.5000 0.0074 ( 1422 PWs) bands (ev): -18.8099 -18.8099 -14.4498 -14.4498 -3.8044 -3.8044 -2.2071 -2.2071 -1.6749 -1.6749 3.3564 3.3564 4.2413 4.2413 4.2792 4.2792 13.5326 13.5326 14.2928 14.2928 17.3212 17.3212 17.7172 17.7172 k = 0.0000 0.5000-0.0000 ( 1422 PWs) bands (ev): -18.8101 -18.8101 -14.4499 -14.4499 -3.8041 -3.8041 -2.2060 -2.2060 -1.6736 -1.6736 3.3550 3.3550 4.2413 4.2413 4.2792 4.2792 13.5299 13.5299 14.2909 14.2909 17.3642 17.3642 17.7125 17.7125 k = 0.5000 0.5000-0.0000 ( 1372 PWs) bands (ev): -18.5871 -18.5871 -14.3265 -14.3265 -4.2110 -4.2110 -3.6509 -3.6509 -1.7483 -1.7483 4.2385 4.2385 4.2640 4.2640 4.4452 4.4452 12.5850 12.5850 13.6479 13.6479 16.9570 16.9570 16.9823 16.9823 k = 0.5000 0.5000 0.0102 ( 1372 PWs) bands (ev): -18.5869 -18.5869 -14.3264 -14.3264 -4.2107 -4.2107 -3.6504 -3.6504 -1.7502 -1.7502 4.2376 4.2376 4.2631 4.2631 4.4438 4.4438 12.5874 12.5874 13.6531 13.6531 16.9526 16.9526 16.9779 16.9779 k = 0.5000 0.5000 0.0204 ( 1400 PWs) bands (ev): -18.5863 -18.5863 -14.3262 -14.3262 -4.2096 -4.2096 -3.6490 -3.6490 -1.7558 -1.7558 4.2349 4.2349 4.2602 4.2602 4.4396 4.4396 12.5946 12.5946 13.6689 13.6689 16.9397 16.9397 16.9649 16.9649 k = 0.5000 0.5000 0.0306 ( 1400 PWs) bands (ev): -18.5853 -18.5853 -14.3258 -14.3258 -4.2078 -4.2078 -3.6467 -3.6467 -1.7650 -1.7650 4.2305 4.2305 4.2556 4.2556 4.4328 4.4328 12.6067 12.6067 13.6951 13.6951 16.9185 16.9185 16.9435 16.9435 k = 0.5000 0.5000 0.0408 ( 1408 PWs) bands (ev): -18.5839 -18.5839 -14.3253 -14.3253 -4.2052 -4.2052 -3.6435 -3.6435 -1.7778 -1.7778 4.2244 4.2244 4.2490 4.2490 4.4232 4.4232 12.6235 12.6235 13.7316 13.7316 16.8895 16.8895 16.9143 16.9143 k = 0.5000 0.5000 0.0510 ( 1408 PWs) bands (ev): -18.5820 -18.5820 -14.3245 -14.3245 -4.2020 -4.2020 -3.6393 -3.6393 -1.7941 -1.7941 4.2165 4.2165 4.2406 4.2406 4.4111 4.4111 12.6450 12.6450 13.7785 13.7785 16.8534 16.8534 16.8779 16.8779 k = 0.5000 0.5000 0.0612 ( 1408 PWs) bands (ev): -18.5798 -18.5798 -14.3237 -14.3237 -4.1980 -4.1980 -3.6342 -3.6342 -1.8138 -1.8138 4.2069 4.2069 4.2305 4.2305 4.3965 4.3965 12.6710 12.6710 13.8356 13.8356 16.8108 16.8108 16.8349 16.8349 k = 0.5000 0.5000 0.0714 ( 1408 PWs) bands (ev): -18.5772 -18.5772 -14.3226 -14.3226 -4.1934 -4.1934 -3.6283 -3.6283 -1.8368 -1.8368 4.1957 4.1957 4.2185 4.2185 4.3794 4.3794 12.7015 12.7015 13.9027 13.9027 16.7625 16.7625 16.7862 16.7862 k = 0.5000 0.5000 0.0816 ( 1408 PWs) bands (ev): -18.5743 -18.5743 -14.3215 -14.3215 -4.1882 -4.1882 -3.6215 -3.6215 -1.8630 -1.8630 4.1829 4.1829 4.2049 4.2049 4.3600 4.3600 12.7362 12.7362 13.9798 13.9798 16.7094 16.7094 16.7325 16.7325 k = 0.5000 0.5000 0.0918 ( 1404 PWs) bands (ev): -18.5709 -18.5709 -14.3201 -14.3201 -4.1823 -4.1823 -3.6138 -3.6138 -1.8921 -1.8921 4.1684 4.1684 4.1895 4.1895 4.3384 4.3384 12.7752 12.7752 14.0666 14.0666 16.6521 16.6521 16.6747 16.6747 k = 0.5000 0.5000 0.1020 ( 1404 PWs) bands (ev): -18.5673 -18.5673 -14.3187 -14.3187 -4.1757 -4.1757 -3.6053 -3.6053 -1.9239 -1.9239 4.1525 4.1525 4.1725 4.1725 4.3148 4.3148 12.8180 12.8180 14.1629 14.1629 16.5915 16.5915 16.6135 16.6135 k = 0.5000 0.5000 0.1122 ( 1404 PWs) bands (ev): -18.5633 -18.5633 -14.3171 -14.3171 -4.1687 -4.1687 -3.5960 -3.5960 -1.9583 -1.9583 4.1351 4.1351 4.1539 4.1539 4.2893 4.2893 12.8647 12.8647 14.2685 14.2685 16.5282 16.5282 16.5495 16.5495 k = 0.5000 0.5000 0.1224 ( 1408 PWs) bands (ev): -18.5589 -18.5589 -14.3154 -14.3154 -4.1611 -4.1611 -3.5859 -3.5859 -1.9951 -1.9951 4.1163 4.1163 4.1338 4.1338 4.2620 4.2620 12.9149 12.9149 14.3833 14.3833 16.4629 16.4629 16.4835 16.4835 k = 0.5000 0.5000 0.1327 ( 1408 PWs) bands (ev): -18.5543 -18.5543 -14.3136 -14.3136 -4.1530 -4.1530 -3.5751 -3.5751 -2.0341 -2.0341 4.0961 4.0961 4.1122 4.1122 4.2331 4.2331 12.9685 12.9685 14.5069 14.5069 16.3962 16.3962 16.4159 16.4159 k = 0.5000 0.5000 0.1429 ( 1408 PWs) bands (ev): -18.5494 -18.5494 -14.3116 -14.3116 -4.1444 -4.1444 -3.5636 -3.5636 -2.0749 -2.0749 4.0747 4.0747 4.0892 4.0892 4.2029 4.2029 13.0252 13.0252 14.6392 14.6392 16.3286 16.3286 16.3475 16.3475 k = 0.5000 0.5000 0.1531 ( 1408 PWs) bands (ev): -18.5442 -18.5442 -14.3096 -14.3096 -4.1354 -4.1354 -3.5515 -3.5515 -2.1174 -2.1174 4.0521 4.0521 4.0649 4.0649 4.1714 4.1714 13.0849 13.0849 14.7799 14.7799 16.2605 16.2605 16.2786 16.2786 k = 0.5000 0.5000 0.1633 ( 1408 PWs) bands (ev): -18.5388 -18.5388 -14.3074 -14.3074 -4.1261 -4.1261 -3.5386 -3.5386 -2.1614 -2.1614 4.0284 4.0284 4.0394 4.0394 4.1388 4.1388 13.1472 13.1472 14.9288 14.9288 16.1924 16.1924 16.2096 16.2096 k = 0.5000 0.5000 0.1735 ( 1408 PWs) bands (ev): -18.5331 -18.5331 -14.3052 -14.3052 -4.1165 -4.1165 -3.5252 -3.5252 -2.2065 -2.2065 4.0036 4.0036 4.0127 4.0127 4.1053 4.1053 13.2119 13.2119 15.0855 15.0855 16.1247 16.1247 16.1410 16.1410 k = 0.5000 0.5000 0.1837 ( 1416 PWs) bands (ev): -18.5273 -18.5273 -14.3029 -14.3029 -4.1066 -4.1066 -3.5113 -3.5113 -2.2527 -2.2527 3.9780 3.9780 3.9849 3.9849 4.0711 4.0711 13.2788 13.2788 15.2498 15.2498 16.0576 16.0576 16.0730 16.0730 k = 0.5000 0.5000 0.1939 ( 1416 PWs) bands (ev): -18.5212 -18.5212 -14.3006 -14.3006 -4.0965 -4.0965 -3.4969 -3.4969 -2.2995 -2.2995 3.9515 3.9515 3.9562 3.9562 4.0364 4.0364 13.3476 13.3476 15.4215 15.4215 15.9915 15.9915 16.0059 16.0059 k = 0.5000 0.5000 0.2041 ( 1420 PWs) bands (ev): -18.5150 -18.5150 -14.2981 -14.2981 -4.0863 -4.0863 -3.4820 -3.4820 -2.3468 -2.3468 3.9243 3.9243 3.9266 3.9266 4.0012 4.0012 13.4181 13.4181 15.6001 15.6001 15.9266 15.9266 15.9401 15.9401 k = 0.5000 0.5000 0.2143 ( 1420 PWs) bands (ev): -18.5087 -18.5087 -14.2957 -14.2957 -4.0760 -4.0760 -3.4667 -3.4667 -2.3942 -2.3942 3.8963 3.8963 3.8964 3.8964 3.9659 3.9659 13.4899 13.4899 15.7845 15.7845 15.8642 15.8642 15.8756 15.8756 k = 0.5000 0.5000 0.2245 ( 1420 PWs) bands (ev): -18.5022 -18.5022 -14.2931 -14.2931 -4.0658 -4.0658 -3.4511 -3.4511 -2.4417 -2.4417 3.8654 3.8654 3.8681 3.8681 3.9305 3.9305 13.5629 13.5629 15.7998 15.7998 15.8127 15.8127 15.9790 15.9790 k = 0.5000 0.5000 0.2347 ( 1420 PWs) bands (ev): -18.4957 -18.4957 -14.2906 -14.2906 -4.0556 -4.0556 -3.4352 -3.4352 -2.4889 -2.4889 3.8339 3.8339 3.8394 3.8394 3.8951 3.8951 13.6367 13.6367 15.7399 15.7399 15.7515 15.7515 16.1770 16.1770 k = 0.5000 0.5000 0.2449 ( 1420 PWs) bands (ev): -18.4891 -18.4891 -14.2880 -14.2880 -4.0456 -4.0456 -3.4190 -3.4190 -2.5356 -2.5356 3.8021 3.8021 3.8103 3.8103 3.8599 3.8599 13.7111 13.7111 15.6815 15.6815 15.6922 15.6922 16.3813 16.3813 k = 0.5000 0.5000 0.2551 ( 1420 PWs) bands (ev): -18.4825 -18.4825 -14.2855 -14.2855 -4.0358 -4.0358 -3.4028 -3.4028 -2.5817 -2.5817 3.7700 3.7700 3.7811 3.7811 3.8251 3.8251 13.7858 13.7858 15.6250 15.6250 15.6349 15.6349 16.5913 16.5913 k = 0.5000 0.5000 0.2653 ( 1420 PWs) bands (ev): -18.4759 -18.4759 -14.2829 -14.2829 -4.0264 -4.0264 -3.3864 -3.3864 -2.6267 -2.6267 3.7379 3.7379 3.7519 3.7519 3.7907 3.7907 13.8605 13.8605 15.5705 15.5705 15.5796 15.5796 16.8068 16.8068 k = 0.5000 0.5000 0.2755 ( 1420 PWs) bands (ev): -18.4693 -18.4693 -14.2803 -14.2803 -4.0173 -4.0173 -3.3700 -3.3700 -2.6707 -2.6707 3.7058 3.7058 3.7227 3.7227 3.7569 3.7569 13.9350 13.9350 15.5181 15.5181 15.5265 15.5265 17.0274 17.0274 k = 0.5000 0.5000 0.2857 ( 1412 PWs) bands (ev): -18.4628 -18.4628 -14.2778 -14.2778 -4.0087 -4.0087 -3.3536 -3.3536 -2.7133 -2.7133 3.6740 3.6740 3.6937 3.6937 3.7237 3.7237 14.0089 14.0089 15.4679 15.4679 15.4756 15.4756 17.2529 17.2529 k = 0.5000 0.5000 0.2959 ( 1412 PWs) bands (ev): -18.4563 -18.4563 -14.2753 -14.2753 -4.0006 -4.0006 -3.3374 -3.3374 -2.7544 -2.7544 3.6426 3.6426 3.6651 3.6651 3.6912 3.6912 14.0819 14.0819 15.4199 15.4199 15.4270 15.4270 17.4828 17.4828 k = 0.5000 0.5000 0.3061 ( 1412 PWs) bands (ev): -18.4500 -18.4500 -14.2728 -14.2728 -3.9931 -3.9931 -3.3213 -3.3213 -2.7938 -2.7938 3.6118 3.6118 3.6368 3.6368 3.6595 3.6595 14.1539 14.1539 15.3742 15.3742 15.3807 15.3807 17.7170 17.7170 k = 0.5000 0.5000 0.3163 ( 1404 PWs) bands (ev): -18.4437 -18.4437 -14.2704 -14.2704 -3.9863 -3.9863 -3.3055 -3.3055 -2.8313 -2.8313 3.5816 3.5816 3.6092 3.6092 3.6287 3.6287 14.2245 14.2245 15.3308 15.3308 15.3367 15.3367 17.9551 17.9551 k = 0.5000 0.5000 0.3265 ( 1412 PWs) bands (ev): -18.4377 -18.4377 -14.2681 -14.2681 -3.9803 -3.9803 -3.2900 -3.2900 -2.8669 -2.8669 3.5523 3.5523 3.5821 3.5821 3.5989 3.5989 14.2933 14.2933 15.2898 15.2898 15.2951 15.2951 18.1967 18.1967 k = 0.5000 0.5000 0.3367 ( 1412 PWs) bands (ev): -18.4318 -18.4318 -14.2659 -14.2659 -3.9749 -3.9749 -3.2749 -3.2749 -2.9003 -2.9003 3.5240 3.5240 3.5559 3.5559 3.5702 3.5702 14.3603 14.3603 15.2511 15.2511 15.2559 15.2559 18.4415 18.4415 k = 0.5000 0.5000 0.3469 ( 1412 PWs) bands (ev): -18.4262 -18.4262 -14.2637 -14.2637 -3.9704 -3.9704 -3.2603 -3.2603 -2.9316 -2.9316 3.4967 3.4967 3.5307 3.5307 3.5427 3.5427 14.4249 14.4249 15.2147 15.2147 15.2191 15.2191 18.6891 18.6891 k = 0.5000 0.5000 0.3571 ( 1412 PWs) bands (ev): -18.4208 -18.4208 -14.2616 -14.2616 -3.9667 -3.9667 -3.2462 -3.2462 -2.9606 -2.9606 3.4707 3.4707 3.5064 3.5064 3.5164 3.5164 14.4870 14.4870 15.1808 15.1808 15.1846 15.1846 18.9390 18.9390 k = 0.5000 0.5000 0.3673 ( 1412 PWs) bands (ev): -18.4156 -18.4156 -14.2596 -14.2596 -3.9637 -3.9637 -3.2327 -3.2327 -2.9873 -2.9873 3.4460 3.4460 3.4833 3.4833 3.4915 3.4915 14.5463 14.5463 15.1492 15.1492 15.1526 15.1526 19.1909 19.1909 k = 0.5000 0.5000 0.3776 ( 1416 PWs) bands (ev): -18.4107 -18.4107 -14.2578 -14.2578 -3.9615 -3.9615 -3.2200 -3.2200 -3.0116 -3.0116 3.4227 3.4227 3.4614 3.4614 3.4681 3.4681 14.6025 14.6025 15.1200 15.1200 15.1230 15.1230 19.4442 19.4442 k = 0.5000 0.5000 0.3878 ( 1416 PWs) bands (ev): -18.4062 -18.4062 -14.2560 -14.2560 -3.9600 -3.9600 -3.2079 -3.2079 -3.0336 -3.0336 3.4008 3.4008 3.4408 3.4408 3.4462 3.4462 14.6554 14.6554 15.0931 15.0931 15.0958 15.0958 19.6982 19.6982 k = 0.5000 0.5000 0.3980 ( 1416 PWs) bands (ev): -18.4019 -18.4019 -14.2544 -14.2544 -3.9591 -3.9591 -3.1967 -3.1967 -3.0533 -3.0533 3.3806 3.3806 3.4217 3.4217 3.4259 3.4259 14.7046 14.7046 15.0686 15.0686 15.0710 15.0710 19.9523 19.9523 k = 0.5000 0.5000 0.4082 ( 1416 PWs) bands (ev): -18.3980 -18.3980 -14.2529 -14.2529 -3.9588 -3.9588 -3.1863 -3.1863 -3.0707 -3.0707 3.3620 3.3620 3.4042 3.4042 3.4074 3.4074 14.7500 14.7500 15.0465 15.0465 15.0486 15.0486 20.2055 20.2055 k = 0.5000 0.5000 0.4184 ( 1416 PWs) bands (ev): -18.3945 -18.3945 -14.2516 -14.2516 -3.9589 -3.9589 -3.1769 -3.1769 -3.0860 -3.0860 3.3452 3.3452 3.3882 3.3882 3.3906 3.3906 14.7913 14.7913 15.0267 15.0267 15.0285 15.0285 20.4567 20.4567 k = 0.5000 0.5000 0.4286 ( 1400 PWs) bands (ev): -18.3913 -18.3913 -14.2503 -14.2503 -3.9594 -3.9594 -3.1684 -3.1684 -3.0992 -3.0992 3.3302 3.3302 3.3740 3.3740 3.3757 3.3757 14.8284 14.8284 15.0093 15.0093 15.0109 15.0109 20.7040 20.7040 k = 0.5000 0.5000 0.4388 ( 1400 PWs) bands (ev): -18.3885 -18.3885 -14.2493 -14.2493 -3.9601 -3.9601 -3.1609 -3.1609 -3.1103 -3.1103 3.3170 3.3170 3.3615 3.3615 3.3627 3.3627 14.8608 14.8608 14.9942 14.9942 14.9956 14.9956 20.9448 20.9448 k = 0.5000 0.5000 0.4490 ( 1392 PWs) bands (ev): -18.3862 -18.3862 -14.2484 -14.2484 -3.9608 -3.9608 -3.1546 -3.1546 -3.1196 -3.1196 3.3058 3.3058 3.3508 3.3508 3.3516 3.3516 14.8887 14.8887 14.9815 14.9815 14.9827 14.9827 21.1742 21.1742 k = 0.5000 0.5000 0.4592 ( 1392 PWs) bands (ev): -18.3842 -18.3842 -14.2476 -14.2476 -3.9617 -3.9617 -3.1493 -3.1493 -3.1270 -3.1270 3.2965 3.2965 3.3420 3.3420 3.3425 3.3425 14.9116 14.9116 14.9711 14.9711 14.9721 14.9721 21.3832 21.3832 k = 0.5000 0.5000 0.4694 ( 1384 PWs) bands (ev): -18.3827 -18.3827 -14.2470 -14.2470 -3.9624 -3.9624 -3.1452 -3.1452 -3.1327 -3.1327 3.2893 3.2893 3.3351 3.3351 3.3354 3.3354 14.9296 14.9296 14.9630 14.9630 14.9639 14.9639 21.5551 21.5551 k = 0.5000 0.5000 0.4796 ( 1376 PWs) bands (ev): -18.3816 -18.3816 -14.2466 -14.2466 -3.9630 -3.9630 -3.1422 -3.1422 -3.1367 -3.1367 3.2841 3.2841 3.3301 3.3301 3.3303 3.3303 14.9426 14.9426 14.9572 14.9572 14.9581 14.9581 21.6700 21.6700 k = 0.5000 0.5000 0.4898 ( 1376 PWs) bands (ev): -18.3809 -18.3809 -14.2464 -14.2464 -3.9633 -3.9633 -3.1404 -3.1404 -3.1391 -3.1391 3.2810 3.2810 3.3272 3.3272 3.3272 3.3272 14.9503 14.9503 14.9538 14.9538 14.9546 14.9546 21.7273 21.7273 k = 0.5000 0.5000 0.5000 ( 1376 PWs) bands (ev): -18.3807 -18.3807 -14.2463 -14.2463 -3.9635 -3.9635 -3.1398 -3.1398 -3.1398 -3.1398 3.2799 3.2799 3.3262 3.3262 3.3262 3.3262 14.9526 14.9526 14.9526 14.9526 14.9538 14.9538 21.7437 21.7437 Writing output data file RbF.save init_run : 0.32s CPU 0.62s WALL ( 1 calls) electrons : 36.97s CPU 38.11s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.21s WALL ( 1 calls) Called by electrons: c_bands : 36.96s CPU 38.10s 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 : 0.00s CPU 0.01s WALL ( 373 calls) cegterg : 34.58s CPU 35.36s WALL ( 524 calls) Called by sum_band: Called by *egterg: h_psi : 14.03s CPU 14.54s WALL ( 8308 calls) s_psi : 0.58s CPU 0.56s WALL ( 8308 calls) g_psi : 0.05s CPU 0.05s WALL ( 7411 calls) cdiaghg : 18.62s CPU 18.97s WALL ( 7784 calls) cegterg:over : 1.04s CPU 1.06s WALL ( 7411 calls) cegterg:upda : 0.84s CPU 0.85s WALL ( 7411 calls) cegterg:last : 0.36s CPU 0.40s WALL ( 1270 calls) cdiaghg:chol : 0.91s CPU 0.98s WALL ( 7784 calls) cdiaghg:inve : 0.32s CPU 0.28s WALL ( 7784 calls) cdiaghg:para : 1.37s CPU 1.29s WALL ( 15568 calls) Called by h_psi: h_psi:vloc : 12.76s CPU 13.16s WALL ( 8308 calls) h_psi:vnl : 1.24s CPU 1.35s WALL ( 8308 calls) add_vuspsi : 0.62s CPU 0.69s WALL ( 8308 calls) General routines calbec : 0.62s CPU 0.64s WALL ( 8308 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.17s CPU 12.49s WALL ( 374068 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.21s WALL ( 746 calls) Parallel routines fft_scatter : 6.80s CPU 7.03s WALL ( 374091 calls) PWSCF : 43.78s CPU 53.27s WALL This run was terminated on: 18:27:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=