Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:32: 3 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: ./ScAl3.save/ file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P 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 53 27 8 1762 631 104 Max 55 28 9 1765 645 107 Sum 1925 973 293 63461 22983 3791 bravais-lattice index = 14 lattice parameter (alat) = 7.7535 a.u. unit-cell volume = 466.1236 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 51.0000 Ry charge density cutoff = 402.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.753546 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 Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Sc 11.00 44.95590 Sc( 1.00) Al 3.00 26.98150 Al( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 Dense grid: 63461 G-vectors FFT dimensions: ( 50, 50, 50) Smooth grid: 22983 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 184, 28) NL pseudopotentials 0.19 Mb ( 92, 136) Each V/rho on FFT grid 0.08 Mb ( 5000) Each G-vector array 0.01 Mb ( 1765) G-vector shells 0.00 Mb ( 399) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 184, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./ScAl3.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.8 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 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.4 secs Computing kpt #: 9 total cpu time spent up to now is 3.7 secs Computing kpt #: 10 total cpu time spent up to now is 3.9 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.9 secs Computing kpt #: 15 total cpu time spent up to now is 5.1 secs Computing kpt #: 16 total cpu time spent up to now is 5.4 secs Computing kpt #: 17 total cpu time spent up to now is 5.6 secs Computing kpt #: 18 total cpu time spent up to now is 5.9 secs Computing kpt #: 19 total cpu time spent up to now is 6.1 secs Computing kpt #: 20 total cpu time spent up to now is 6.3 secs Computing kpt #: 21 total cpu time spent up to now is 6.4 secs Computing kpt #: 22 total cpu time spent up to now is 6.6 secs Computing kpt #: 23 total cpu time spent up to now is 6.7 secs Computing kpt #: 24 total cpu time spent up to now is 6.9 secs Computing kpt #: 25 total cpu time spent up to now is 7.1 secs Computing kpt #: 26 total cpu time spent up to now is 7.2 secs Computing kpt #: 27 total cpu time spent up to now is 7.4 secs Computing kpt #: 28 total cpu time spent up to now is 7.6 secs Computing kpt #: 29 total cpu time spent up to now is 7.8 secs Computing kpt #: 30 total cpu time spent up to now is 8.0 secs Computing kpt #: 31 total cpu time spent up to now is 8.1 secs Computing kpt #: 32 total cpu time spent up to now is 8.3 secs Computing kpt #: 33 total cpu time spent up to now is 8.5 secs Computing kpt #: 34 total cpu time spent up to now is 8.7 secs Computing kpt #: 35 total cpu time spent up to now is 9.0 secs Computing kpt #: 36 total cpu time spent up to now is 9.2 secs Computing kpt #: 37 total cpu time spent up to now is 9.6 secs Computing kpt #: 38 total cpu time spent up to now is 9.8 secs Computing kpt #: 39 total cpu time spent up to now is 10.1 secs Computing kpt #: 40 total cpu time spent up to now is 10.4 secs Computing kpt #: 41 total cpu time spent up to now is 10.6 secs Computing kpt #: 42 total cpu time spent up to now is 10.9 secs Computing kpt #: 43 total cpu time spent up to now is 11.2 secs Computing kpt #: 44 total cpu time spent up to now is 11.4 secs Computing kpt #: 45 total cpu time spent up to now is 11.6 secs Computing kpt #: 46 total cpu time spent up to now is 11.8 secs Computing kpt #: 47 total cpu time spent up to now is 12.1 secs Computing kpt #: 48 total cpu time spent up to now is 12.3 secs Computing kpt #: 49 total cpu time spent up to now is 12.6 secs Computing kpt #: 50 total cpu time spent up to now is 12.9 secs Computing kpt #: 51 total cpu time spent up to now is 13.2 secs Computing kpt #: 52 total cpu time spent up to now is 13.4 secs Computing kpt #: 53 total cpu time spent up to now is 13.6 secs Computing kpt #: 54 total cpu time spent up to now is 13.8 secs Computing kpt #: 55 total cpu time spent up to now is 14.0 secs Computing kpt #: 56 total cpu time spent up to now is 14.1 secs Computing kpt #: 57 total cpu time spent up to now is 14.3 secs Computing kpt #: 58 total cpu time spent up to now is 14.4 secs Computing kpt #: 59 total cpu time spent up to now is 14.6 secs Computing kpt #: 60 total cpu time spent up to now is 14.9 secs Computing kpt #: 61 total cpu time spent up to now is 15.2 secs Computing kpt #: 62 total cpu time spent up to now is 15.5 secs Computing kpt #: 63 total cpu time spent up to now is 15.8 secs Computing kpt #: 64 total cpu time spent up to now is 16.0 secs Computing kpt #: 65 total cpu time spent up to now is 16.2 secs Computing kpt #: 66 total cpu time spent up to now is 16.4 secs Computing kpt #: 67 total cpu time spent up to now is 16.5 secs Computing kpt #: 68 total cpu time spent up to now is 16.7 secs Computing kpt #: 69 total cpu time spent up to now is 16.9 secs Computing kpt #: 70 total cpu time spent up to now is 17.0 secs Computing kpt #: 71 total cpu time spent up to now is 17.2 secs Computing kpt #: 72 total cpu time spent up to now is 17.3 secs Computing kpt #: 73 total cpu time spent up to now is 17.5 secs Computing kpt #: 74 total cpu time spent up to now is 17.6 secs Computing kpt #: 75 total cpu time spent up to now is 17.8 secs Computing kpt #: 76 total cpu time spent up to now is 18.0 secs Computing kpt #: 77 total cpu time spent up to now is 18.1 secs Computing kpt #: 78 total cpu time spent up to now is 18.3 secs Computing kpt #: 79 total cpu time spent up to now is 18.4 secs Computing kpt #: 80 total cpu time spent up to now is 18.6 secs Computing kpt #: 81 total cpu time spent up to now is 18.7 secs Computing kpt #: 82 total cpu time spent up to now is 18.9 secs Computing kpt #: 83 total cpu time spent up to now is 19.1 secs Computing kpt #: 84 total cpu time spent up to now is 19.2 secs Computing kpt #: 85 total cpu time spent up to now is 19.4 secs Computing kpt #: 86 total cpu time spent up to now is 19.5 secs Computing kpt #: 87 total cpu time spent up to now is 19.7 secs Computing kpt #: 88 total cpu time spent up to now is 19.9 secs Computing kpt #: 89 total cpu time spent up to now is 20.0 secs Computing kpt #: 90 total cpu time spent up to now is 20.2 secs Computing kpt #: 91 total cpu time spent up to now is 20.4 secs Computing kpt #: 92 total cpu time spent up to now is 20.5 secs Computing kpt #: 93 total cpu time spent up to now is 20.7 secs Computing kpt #: 94 total cpu time spent up to now is 20.9 secs Computing kpt #: 95 total cpu time spent up to now is 21.0 secs Computing kpt #: 96 total cpu time spent up to now is 21.2 secs Computing kpt #: 97 total cpu time spent up to now is 21.4 secs Computing kpt #: 98 total cpu time spent up to now is 21.6 secs Computing kpt #: 99 total cpu time spent up to now is 21.8 secs Computing kpt #: 100 total cpu time spent up to now is 22.0 secs Computing kpt #: 101 total cpu time spent up to now is 22.2 secs Computing kpt #: 102 total cpu time spent up to now is 22.5 secs Computing kpt #: 103 total cpu time spent up to now is 22.7 secs Computing kpt #: 104 total cpu time spent up to now is 22.9 secs Computing kpt #: 105 total cpu time spent up to now is 23.2 secs Computing kpt #: 106 total cpu time spent up to now is 23.4 secs Computing kpt #: 107 total cpu time spent up to now is 23.7 secs Computing kpt #: 108 total cpu time spent up to now is 23.9 secs Computing kpt #: 109 total cpu time spent up to now is 24.2 secs Computing kpt #: 110 total cpu time spent up to now is 24.5 secs Computing kpt #: 111 total cpu time spent up to now is 24.7 secs Computing kpt #: 112 total cpu time spent up to now is 25.0 secs Computing kpt #: 113 total cpu time spent up to now is 25.2 secs Computing kpt #: 114 total cpu time spent up to now is 25.5 secs Computing kpt #: 115 total cpu time spent up to now is 25.8 secs Computing kpt #: 116 total cpu time spent up to now is 26.0 secs Computing kpt #: 117 total cpu time spent up to now is 26.3 secs Computing kpt #: 118 total cpu time spent up to now is 26.6 secs Computing kpt #: 119 total cpu time spent up to now is 26.9 secs Computing kpt #: 120 total cpu time spent up to now is 27.1 secs Computing kpt #: 121 total cpu time spent up to now is 27.4 secs Computing kpt #: 122 total cpu time spent up to now is 27.6 secs Computing kpt #: 123 total cpu time spent up to now is 27.9 secs Computing kpt #: 124 total cpu time spent up to now is 28.1 secs Computing kpt #: 125 total cpu time spent up to now is 28.3 secs Computing kpt #: 126 total cpu time spent up to now is 28.6 secs Computing kpt #: 127 total cpu time spent up to now is 28.7 secs Computing kpt #: 128 total cpu time spent up to now is 28.9 secs Computing kpt #: 129 total cpu time spent up to now is 29.1 secs Computing kpt #: 130 total cpu time spent up to now is 29.3 secs Computing kpt #: 131 total cpu time spent up to now is 29.4 secs Computing kpt #: 132 total cpu time spent up to now is 29.7 secs Computing kpt #: 133 total cpu time spent up to now is 29.9 secs Computing kpt #: 134 total cpu time spent up to now is 30.1 secs Computing kpt #: 135 total cpu time spent up to now is 30.3 secs Computing kpt #: 136 total cpu time spent up to now is 30.4 secs Computing kpt #: 137 total cpu time spent up to now is 30.6 secs Computing kpt #: 138 total cpu time spent up to now is 30.8 secs Computing kpt #: 139 total cpu time spent up to now is 31.0 secs Computing kpt #: 140 total cpu time spent up to now is 31.2 secs Computing kpt #: 141 total cpu time spent up to now is 31.4 secs Computing kpt #: 142 total cpu time spent up to now is 31.6 secs Computing kpt #: 143 total cpu time spent up to now is 31.8 secs Computing kpt #: 144 total cpu time spent up to now is 32.0 secs Computing kpt #: 145 total cpu time spent up to now is 32.1 secs Computing kpt #: 146 total cpu time spent up to now is 32.3 secs Computing kpt #: 147 total cpu time spent up to now is 32.5 secs Computing kpt #: 148 total cpu time spent up to now is 32.7 secs Computing kpt #: 149 total cpu time spent up to now is 32.9 secs Computing kpt #: 150 total cpu time spent up to now is 33.1 secs Computing kpt #: 151 total cpu time spent up to now is 33.4 secs Computing kpt #: 152 total cpu time spent up to now is 33.7 secs Computing kpt #: 153 total cpu time spent up to now is 33.9 secs Computing kpt #: 154 total cpu time spent up to now is 34.2 secs Computing kpt #: 155 total cpu time spent up to now is 34.5 secs Computing kpt #: 156 total cpu time spent up to now is 34.8 secs Computing kpt #: 157 total cpu time spent up to now is 35.0 secs Computing kpt #: 158 total cpu time spent up to now is 35.3 secs Computing kpt #: 159 total cpu time spent up to now is 35.5 secs Computing kpt #: 160 total cpu time spent up to now is 35.8 secs Computing kpt #: 161 total cpu time spent up to now is 36.0 secs Computing kpt #: 162 total cpu time spent up to now is 36.3 secs Computing kpt #: 163 total cpu time spent up to now is 36.5 secs Computing kpt #: 164 total cpu time spent up to now is 36.8 secs Computing kpt #: 165 total cpu time spent up to now is 37.0 secs Computing kpt #: 166 total cpu time spent up to now is 37.2 secs Computing kpt #: 167 total cpu time spent up to now is 37.4 secs Computing kpt #: 168 total cpu time spent up to now is 37.7 secs Computing kpt #: 169 total cpu time spent up to now is 37.9 secs Computing kpt #: 170 total cpu time spent up to now is 38.2 secs Computing kpt #: 171 total cpu time spent up to now is 38.3 secs Computing kpt #: 172 total cpu time spent up to now is 38.5 secs Computing kpt #: 173 total cpu time spent up to now is 38.7 secs Computing kpt #: 174 total cpu time spent up to now is 38.9 secs Computing kpt #: 175 total cpu time spent up to now is 39.1 secs Computing kpt #: 176 total cpu time spent up to now is 39.3 secs Computing kpt #: 177 total cpu time spent up to now is 39.5 secs Computing kpt #: 178 total cpu time spent up to now is 39.6 secs Computing kpt #: 179 total cpu time spent up to now is 39.8 secs Computing kpt #: 180 total cpu time spent up to now is 40.0 secs Computing kpt #: 181 total cpu time spent up to now is 40.2 secs Computing kpt #: 182 total cpu time spent up to now is 40.4 secs Computing kpt #: 183 total cpu time spent up to now is 40.5 secs Computing kpt #: 184 total cpu time spent up to now is 40.7 secs Computing kpt #: 185 total cpu time spent up to now is 40.9 secs Computing kpt #: 186 total cpu time spent up to now is 41.1 secs Computing kpt #: 187 total cpu time spent up to now is 41.3 secs Computing kpt #: 188 total cpu time spent up to now is 41.4 secs Computing kpt #: 189 total cpu time spent up to now is 41.6 secs Computing kpt #: 190 total cpu time spent up to now is 41.7 secs Computing kpt #: 191 total cpu time spent up to now is 41.9 secs Computing kpt #: 192 total cpu time spent up to now is 42.1 secs Computing kpt #: 193 total cpu time spent up to now is 42.3 secs Computing kpt #: 194 total cpu time spent up to now is 42.5 secs Computing kpt #: 195 total cpu time spent up to now is 42.6 secs Computing kpt #: 196 total cpu time spent up to now is 42.8 secs Computing kpt #: 197 total cpu time spent up to now is 43.0 secs Computing kpt #: 198 total cpu time spent up to now is 43.1 secs Computing kpt #: 199 total cpu time spent up to now is 43.3 secs Computing kpt #: 200 total cpu time spent up to now is 43.4 secs Computing kpt #: 201 total cpu time spent up to now is 43.6 secs Computing kpt #: 202 total cpu time spent up to now is 43.7 secs Computing kpt #: 203 total cpu time spent up to now is 43.9 secs Computing kpt #: 204 total cpu time spent up to now is 44.0 secs Computing kpt #: 205 total cpu time spent up to now is 44.2 secs Computing kpt #: 206 total cpu time spent up to now is 44.3 secs Computing kpt #: 207 total cpu time spent up to now is 44.5 secs Computing kpt #: 208 total cpu time spent up to now is 44.6 secs Computing kpt #: 209 total cpu time spent up to now is 44.8 secs Computing kpt #: 210 total cpu time spent up to now is 44.9 secs Computing kpt #: 211 total cpu time spent up to now is 45.1 secs Computing kpt #: 212 total cpu time spent up to now is 45.2 secs Computing kpt #: 213 total cpu time spent up to now is 45.4 secs Computing kpt #: 214 total cpu time spent up to now is 45.6 secs Computing kpt #: 215 total cpu time spent up to now is 45.7 secs Computing kpt #: 216 total cpu time spent up to now is 45.9 secs Computing kpt #: 217 total cpu time spent up to now is 46.1 secs Computing kpt #: 218 total cpu time spent up to now is 46.3 secs Computing kpt #: 219 total cpu time spent up to now is 46.4 secs Computing kpt #: 220 total cpu time spent up to now is 46.6 secs Computing kpt #: 221 total cpu time spent up to now is 46.8 secs Computing kpt #: 222 total cpu time spent up to now is 47.0 secs Computing kpt #: 223 total cpu time spent up to now is 47.2 secs Computing kpt #: 224 total cpu time spent up to now is 47.4 secs Computing kpt #: 225 total cpu time spent up to now is 47.5 secs Computing kpt #: 226 total cpu time spent up to now is 47.7 secs Computing kpt #: 227 total cpu time spent up to now is 47.9 secs Computing kpt #: 228 total cpu time spent up to now is 48.0 secs Computing kpt #: 229 total cpu time spent up to now is 48.2 secs Computing kpt #: 230 total cpu time spent up to now is 48.3 secs Computing kpt #: 231 total cpu time spent up to now is 48.5 secs Computing kpt #: 232 total cpu time spent up to now is 48.7 secs Computing kpt #: 233 total cpu time spent up to now is 48.9 secs Computing kpt #: 234 total cpu time spent up to now is 49.1 secs Computing kpt #: 235 total cpu time spent up to now is 49.4 secs Computing kpt #: 236 total cpu time spent up to now is 49.6 secs Computing kpt #: 237 total cpu time spent up to now is 49.9 secs Computing kpt #: 238 total cpu time spent up to now is 50.2 secs Computing kpt #: 239 total cpu time spent up to now is 50.5 secs Computing kpt #: 240 total cpu time spent up to now is 50.8 secs Computing kpt #: 241 total cpu time spent up to now is 51.0 secs Computing kpt #: 242 total cpu time spent up to now is 51.5 secs Computing kpt #: 243 total cpu time spent up to now is 51.8 secs Computing kpt #: 244 total cpu time spent up to now is 52.1 secs Computing kpt #: 245 total cpu time spent up to now is 52.4 secs Computing kpt #: 246 total cpu time spent up to now is 52.7 secs Computing kpt #: 247 total cpu time spent up to now is 53.0 secs Computing kpt #: 248 total cpu time spent up to now is 53.4 secs Computing kpt #: 249 total cpu time spent up to now is 53.6 secs Computing kpt #: 250 total cpu time spent up to now is 53.9 secs Computing kpt #: 251 total cpu time spent up to now is 54.2 secs Computing kpt #: 252 total cpu time spent up to now is 54.5 secs Computing kpt #: 253 total cpu time spent up to now is 54.8 secs Computing kpt #: 254 total cpu time spent up to now is 55.0 secs Computing kpt #: 255 total cpu time spent up to now is 55.3 secs Computing kpt #: 256 total cpu time spent up to now is 55.5 secs Computing kpt #: 257 total cpu time spent up to now is 55.8 secs Computing kpt #: 258 total cpu time spent up to now is 56.1 secs Computing kpt #: 259 total cpu time spent up to now is 56.3 secs Computing kpt #: 260 total cpu time spent up to now is 56.6 secs Computing kpt #: 261 total cpu time spent up to now is 56.7 secs Computing kpt #: 262 total cpu time spent up to now is 56.9 secs Computing kpt #: 263 total cpu time spent up to now is 57.1 secs Computing kpt #: 264 total cpu time spent up to now is 57.2 secs Computing kpt #: 265 total cpu time spent up to now is 57.4 secs Computing kpt #: 266 total cpu time spent up to now is 57.5 secs Computing kpt #: 267 total cpu time spent up to now is 57.7 secs Computing kpt #: 268 total cpu time spent up to now is 57.8 secs Computing kpt #: 269 total cpu time spent up to now is 58.0 secs Computing kpt #: 270 total cpu time spent up to now is 58.2 secs Computing kpt #: 271 total cpu time spent up to now is 58.3 secs Computing kpt #: 272 total cpu time spent up to now is 58.5 secs Computing kpt #: 273 total cpu time spent up to now is 58.6 secs Computing kpt #: 274 total cpu time spent up to now is 58.8 secs Computing kpt #: 275 total cpu time spent up to now is 59.0 secs Computing kpt #: 276 total cpu time spent up to now is 59.1 secs Computing kpt #: 277 total cpu time spent up to now is 59.3 secs Computing kpt #: 278 total cpu time spent up to now is 59.4 secs Computing kpt #: 279 total cpu time spent up to now is 59.7 secs Computing kpt #: 280 total cpu time spent up to now is 59.9 secs Computing kpt #: 281 total cpu time spent up to now is 60.2 secs Computing kpt #: 282 total cpu time spent up to now is 60.4 secs Computing kpt #: 283 total cpu time spent up to now is 60.6 secs Computing kpt #: 284 total cpu time spent up to now is 60.8 secs Computing kpt #: 285 total cpu time spent up to now is 61.0 secs Computing kpt #: 286 total cpu time spent up to now is 61.2 secs Computing kpt #: 287 total cpu time spent up to now is 61.3 secs Computing kpt #: 288 total cpu time spent up to now is 61.5 secs Computing kpt #: 289 total cpu time spent up to now is 61.6 secs Computing kpt #: 290 total cpu time spent up to now is 61.8 secs Computing kpt #: 291 total cpu time spent up to now is 61.9 secs Computing kpt #: 292 total cpu time spent up to now is 62.1 secs Computing kpt #: 293 total cpu time spent up to now is 62.2 secs Computing kpt #: 294 total cpu time spent up to now is 62.4 secs Computing kpt #: 295 total cpu time spent up to now is 62.5 secs Computing kpt #: 296 total cpu time spent up to now is 62.7 secs Computing kpt #: 297 total cpu time spent up to now is 62.9 secs Computing kpt #: 298 total cpu time spent up to now is 63.0 secs Computing kpt #: 299 total cpu time spent up to now is 63.2 secs Computing kpt #: 300 total cpu time spent up to now is 63.3 secs ethr = 5.00E-08, avg # of iterations = 24.5 total cpu time spent up to now is 63.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9591 -18.9591 -18.4578 -18.4578 -18.4578 -18.4578 -0.8735 -0.8735 6.4896 6.4896 6.4896 6.4896 7.2753 7.2753 7.2849 7.2849 7.2849 7.2849 10.3768 10.3768 10.3962 10.3962 10.3962 10.3962 10.4094 10.4094 k = 0.0000 0.0128-0.0000 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9591 -18.9591 -18.4578 -18.4578 -18.4578 -18.4578 -0.8720 -0.8720 6.4674 6.4674 6.4908 6.4908 7.2778 7.2778 7.2852 7.2852 7.3005 7.3005 10.3835 10.3835 10.3952 10.3952 10.3962 10.3962 10.4089 10.4089 k = 0.0000 0.0256-0.0000 ( 2905 PWs) bands (ev): -39.9289 -39.9289 -18.9592 -18.9592 -18.4580 -18.4580 -18.4578 -18.4578 -0.8675 -0.8675 6.4060 6.4060 6.4944 6.4944 7.2792 7.2792 7.2858 7.2858 7.3481 7.3481 10.3920 10.3920 10.3955 10.3955 10.4037 10.4037 10.4079 10.4079 k = 0.0000 0.0385-0.0000 ( 2913 PWs) bands (ev): -39.9289 -39.9289 -18.9593 -18.9593 -18.4582 -18.4582 -18.4578 -18.4578 -0.8599 -0.8599 6.3164 6.3164 6.5003 6.5003 7.2805 7.2805 7.2869 7.2869 7.4162 7.4162 10.3869 10.3869 10.3928 10.3928 10.4080 10.4080 10.4370 10.4370 k = 0.0000 0.0513-0.0000 ( 2905 PWs) bands (ev): -39.9289 -39.9289 -18.9594 -18.9594 -18.4583 -18.4583 -18.4578 -18.4578 -0.8494 -0.8494 6.2079 6.2079 6.5086 6.5086 7.2822 7.2822 7.2884 7.2884 7.4954 7.4954 10.3799 10.3799 10.3873 10.3873 10.4100 10.4100 10.4827 10.4827 k = 0.0000 0.0641-0.0000 ( 2897 PWs) bands (ev): -39.9288 -39.9288 -18.9595 -18.9595 -18.4586 -18.4586 -18.4577 -18.4577 -0.8359 -0.8359 6.0869 6.0869 6.5194 6.5194 7.2843 7.2843 7.2903 7.2903 7.5796 7.5796 10.3711 10.3711 10.3795 10.3795 10.4136 10.4136 10.5403 10.5403 k = 0.0000 0.0769-0.0000 ( 2889 PWs) bands (ev): -39.9288 -39.9288 -18.9596 -18.9596 -18.4589 -18.4589 -18.4577 -18.4577 -0.8194 -0.8194 5.9572 5.9572 6.5325 6.5325 7.2869 7.2869 7.2926 7.2926 7.6656 7.6656 10.3607 10.3607 10.3698 10.3698 10.4184 10.4184 10.6086 10.6086 k = 0.0000 0.0897-0.0000 ( 2889 PWs) bands (ev): -39.9288 -39.9288 -18.9597 -18.9597 -18.4593 -18.4593 -18.4576 -18.4576 -0.7999 -0.7999 5.8214 5.8214 6.5479 6.5479 7.2898 7.2898 7.2952 7.2952 7.7516 7.7516 10.3488 10.3488 10.3585 10.3585 10.4241 10.4241 10.6867 10.6867 k = 0.0000 0.1026-0.0000 ( 2889 PWs) bands (ev): -39.9288 -39.9288 -18.9599 -18.9599 -18.4598 -18.4598 -18.4576 -18.4576 -0.7775 -0.7775 5.6813 5.6813 6.5657 6.5657 7.2932 7.2932 7.2982 7.2982 7.8368 7.8368 10.3355 10.3355 10.3459 10.3459 10.4309 10.4309 10.7730 10.7730 k = 0.0000 0.1154-0.0000 ( 2881 PWs) bands (ev): -39.9287 -39.9287 -18.9601 -18.9601 -18.4603 -18.4603 -18.4575 -18.4575 -0.7521 -0.7521 5.5379 5.5379 6.5858 6.5858 7.2968 7.2968 7.3016 7.3016 7.9208 7.9208 10.3212 10.3212 10.3321 10.3321 10.4385 10.4385 10.8664 10.8664 k = 0.0000 0.1282-0.0000 ( 2881 PWs) bands (ev): -39.9287 -39.9287 -18.9603 -18.9603 -18.4609 -18.4609 -18.4574 -18.4574 -0.7237 -0.7237 5.3922 5.3922 6.6081 6.6081 7.3009 7.3009 7.3052 7.3052 8.0037 8.0037 10.3060 10.3060 10.3175 10.3175 10.4468 10.4468 10.9651 10.9651 k = 0.0000 0.1410-0.0000 ( 2873 PWs) bands (ev): -39.9287 -39.9287 -18.9606 -18.9606 -18.4614 -18.4614 -18.4573 -18.4573 -0.6924 -0.6924 5.2449 5.2449 6.6327 6.6327 7.3052 7.3052 7.3091 7.3091 8.0856 8.0856 10.2901 10.2901 10.3024 10.3024 10.4560 10.4560 11.0676 11.0676 k = 0.0000 0.1538-0.0000 ( 2877 PWs) bands (ev): -39.9286 -39.9286 -18.9609 -18.9609 -18.4621 -18.4621 -18.4572 -18.4572 -0.6582 -0.6582 5.0964 5.0964 6.6594 6.6594 7.3098 7.3098 7.3132 7.3132 8.1668 8.1668 10.2738 10.2738 10.2867 10.2867 10.4658 10.4658 11.1721 11.1721 k = 0.0000 0.1667-0.0000 ( 2869 PWs) bands (ev): -39.9286 -39.9286 -18.9611 -18.9611 -18.4628 -18.4628 -18.4571 -18.4571 -0.6211 -0.6211 4.9473 4.9473 6.6884 6.6884 7.3146 7.3146 7.3175 7.3175 8.2476 8.2476 10.2572 10.2572 10.2708 10.2708 10.4763 10.4763 11.2770 11.2770 k = 0.0000 0.1795-0.0000 ( 2869 PWs) bands (ev): -39.9285 -39.9285 -18.9614 -18.9614 -18.4635 -18.4635 -18.4570 -18.4570 -0.5811 -0.5811 4.7979 4.7979 6.7193 6.7193 7.3196 7.3196 7.3219 7.3219 8.3284 8.3284 10.2405 10.2405 10.2550 10.2550 10.4874 10.4874 11.3804 11.3804 k = 0.0000 0.1923-0.0000 ( 2862 PWs) bands (ev): -39.9285 -39.9285 -18.9617 -18.9617 -18.4642 -18.4642 -18.4569 -18.4569 -0.5383 -0.5383 4.6486 4.6486 6.7524 6.7524 7.3247 7.3247 7.3265 7.3265 8.4094 8.4094 10.2240 10.2240 10.2393 10.2393 10.4989 10.4989 11.4806 11.4806 k = 0.0000 0.2051-0.0000 ( 2862 PWs) bands (ev): -39.9284 -39.9284 -18.9620 -18.9620 -18.4650 -18.4650 -18.4568 -18.4568 -0.4926 -0.4926 4.4995 4.4995 6.7873 6.7873 7.3299 7.3299 7.3311 7.3311 8.4910 8.4910 10.2078 10.2078 10.2239 10.2239 10.5110 10.5110 11.5758 11.5758 k = 0.0000 0.2179-0.0000 ( 2870 PWs) bands (ev): -39.9284 -39.9284 -18.9624 -18.9624 -18.4658 -18.4658 -18.4567 -18.4567 -0.4441 -0.4441 4.3511 4.3511 6.8242 6.8242 7.3352 7.3352 7.3358 7.3358 8.5733 8.5733 10.1920 10.1920 10.2089 10.2089 10.5234 10.5234 11.6644 11.6644 k = 0.0000 0.2308-0.0000 ( 2862 PWs) bands (ev): -39.9284 -39.9284 -18.9627 -18.9627 -18.4665 -18.4665 -18.4566 -18.4566 -0.3929 -0.3929 4.2035 4.2035 6.8629 6.8629 7.3405 7.3405 7.3406 7.3406 8.6568 8.6568 10.1768 10.1768 10.1947 10.1947 10.5361 10.5361 11.6471 11.6471 k = 0.0000 0.2436-0.0000 ( 2866 PWs) bands (ev): -39.9283 -39.9283 -18.9631 -18.9631 -18.4674 -18.4674 -18.4565 -18.4565 -0.3389 -0.3389 4.0569 4.0569 6.9032 6.9032 7.3452 7.3452 7.3459 7.3459 8.7415 8.7415 10.1624 10.1624 10.1812 10.1812 10.5491 10.5491 11.5197 11.5197 k = 0.0000 0.2564-0.0000 ( 2870 PWs) bands (ev): -39.9283 -39.9283 -18.9634 -18.9634 -18.4682 -18.4682 -18.4564 -18.4564 -0.2823 -0.2823 3.9114 3.9114 6.9452 6.9452 7.3498 7.3498 7.3511 7.3511 8.8276 8.8276 10.1488 10.1488 10.1685 10.1685 10.5622 10.5622 11.3944 11.3944 k = 0.0000 0.2692-0.0000 ( 2846 PWs) bands (ev): -39.9282 -39.9282 -18.9637 -18.9637 -18.4689 -18.4689 -18.4563 -18.4563 -0.2229 -0.2229 3.7674 3.7674 6.9886 6.9886 7.3544 7.3544 7.3564 7.3564 8.9152 8.9152 10.1362 10.1362 10.1568 10.1568 10.5755 10.5755 11.2713 11.2713 k = 0.0000 0.2821-0.0000 ( 2850 PWs) bands (ev): -39.9282 -39.9282 -18.9641 -18.9641 -18.4697 -18.4697 -18.4562 -18.4562 -0.1610 -0.1610 3.6248 3.6248 7.0333 7.0333 7.3587 7.3587 7.3614 7.3614 9.0044 9.0044 10.1244 10.1244 10.1461 10.1461 10.5887 10.5887 11.1507 11.1507 k = 0.0000 0.2949-0.0000 ( 2854 PWs) bands (ev): -39.9281 -39.9281 -18.9644 -18.9644 -18.4705 -18.4705 -18.4561 -18.4561 -0.0966 -0.0966 3.4840 3.4840 7.0790 7.0790 7.3629 7.3629 7.3663 7.3663 9.0952 9.0952 10.1137 10.1137 10.1363 10.1363 10.6017 10.6017 11.0329 11.0329 k = 0.0000 0.3077-0.0000 ( 2862 PWs) bands (ev): -39.9281 -39.9281 -18.9648 -18.9648 -18.4712 -18.4712 -18.4560 -18.4560 -0.0297 -0.0297 3.3449 3.3449 7.1256 7.1256 7.3670 7.3670 7.3710 7.3710 9.1875 9.1875 10.1040 10.1040 10.1276 10.1276 10.6147 10.6147 10.9182 10.9182 k = 0.0000 0.3205-0.0000 ( 2862 PWs) bands (ev): -39.9280 -39.9280 -18.9651 -18.9651 -18.4720 -18.4720 -18.4559 -18.4559 0.0395 0.0395 3.2079 3.2079 7.1729 7.1729 7.3708 7.3708 7.3755 7.3755 9.2815 9.2815 10.0954 10.0954 10.1199 10.1199 10.6273 10.6273 10.8070 10.8070 k = 0.0000 0.3333-0.0000 ( 2862 PWs) bands (ev): -39.9280 -39.9280 -18.9654 -18.9654 -18.4726 -18.4726 -18.4558 -18.4558 0.1111 0.1111 3.0731 3.0731 7.2205 7.2205 7.3745 7.3745 7.3797 7.3797 9.3770 9.3770 10.0878 10.0878 10.1132 10.1132 10.6394 10.6394 10.6996 10.6996 k = 0.0000 0.3462-0.0000 ( 2862 PWs) bands (ev): -39.9279 -39.9279 -18.9657 -18.9657 -18.4733 -18.4733 -18.4558 -18.4558 0.1847 0.1847 2.9406 2.9406 7.2682 7.2682 7.3779 7.3779 7.3837 7.3837 9.4738 9.4738 10.0812 10.0812 10.1075 10.1075 10.5960 10.5960 10.6516 10.6516 k = 0.0000 0.3590-0.0000 ( 2854 PWs) bands (ev): -39.9279 -39.9279 -18.9660 -18.9660 -18.4739 -18.4739 -18.4557 -18.4557 0.2603 0.2603 2.8108 2.8108 7.3155 7.3155 7.3812 7.3812 7.3875 7.3875 9.5718 9.5718 10.0756 10.0756 10.1027 10.1027 10.4974 10.4974 10.6627 10.6627 k = 0.0000 0.3718-0.0000 ( 2854 PWs) bands (ev): -39.9279 -39.9279 -18.9663 -18.9663 -18.4745 -18.4745 -18.4556 -18.4556 0.3375 0.3375 2.6838 2.6838 7.3617 7.3617 7.3844 7.3844 7.3909 7.3909 9.6707 9.6707 10.0710 10.0710 10.0988 10.0988 10.4038 10.4038 10.6733 10.6733 k = 0.0000 0.3846-0.0000 ( 2842 PWs) bands (ev): -39.9278 -39.9278 -18.9665 -18.9665 -18.4750 -18.4750 -18.4555 -18.4555 0.4162 0.4162 2.5601 2.5601 7.3860 7.3860 7.3941 7.3941 7.4080 7.4080 9.7701 9.7701 10.0672 10.0672 10.0956 10.0956 10.3159 10.3159 10.6832 10.6832 k = 0.0000 0.3974-0.0000 ( 2850 PWs) bands (ev): -39.9278 -39.9278 -18.9667 -18.9667 -18.4755 -18.4755 -18.4554 -18.4554 0.4958 0.4958 2.4400 2.4400 7.3886 7.3886 7.3968 7.3968 7.4510 7.4510 9.8693 9.8693 10.0643 10.0643 10.0931 10.0931 10.2342 10.2342 10.6923 10.6923 k = 0.0000 0.4103-0.0000 ( 2858 PWs) bands (ev): -39.9278 -39.9278 -18.9670 -18.9670 -18.4760 -18.4760 -18.4554 -18.4554 0.5759 0.5759 2.3243 2.3243 7.3907 7.3907 7.3993 7.3993 7.4918 7.4918 9.9671 9.9671 10.0629 10.0629 10.0912 10.0912 10.1595 10.1595 10.7005 10.7005 k = 0.0000 0.4231-0.0000 ( 2862 PWs) bands (ev): -39.9277 -39.9277 -18.9671 -18.9671 -18.4764 -18.4764 -18.4553 -18.4553 0.6553 0.6553 2.2138 2.2138 7.3926 7.3926 7.4014 7.4014 7.5294 7.5294 10.0475 10.0475 10.0779 10.0779 10.0898 10.0898 10.0925 10.0925 10.7078 10.7078 k = 0.0000 0.4359-0.0000 ( 2854 PWs) bands (ev): -39.9277 -39.9277 -18.9673 -18.9673 -18.4767 -18.4767 -18.4553 -18.4553 0.7330 0.7330 2.1099 2.1099 7.3941 7.3941 7.4033 7.4033 7.5631 7.5631 10.0339 10.0339 10.0551 10.0551 10.0888 10.0888 10.1630 10.1630 10.7141 10.7141 k = 0.0000 0.4487-0.0000 ( 2870 PWs) bands (ev): -39.9277 -39.9277 -18.9675 -18.9675 -18.4770 -18.4770 -18.4553 -18.4553 0.8067 0.8067 2.0146 2.0146 7.3953 7.3953 7.4047 7.4047 7.5918 7.5918 9.9845 9.9845 10.0549 10.0549 10.0881 10.0881 10.2509 10.2509 10.7193 10.7193 k = 0.0000 0.4615-0.0000 ( 2866 PWs) bands (ev): -39.9277 -39.9277 -18.9675 -18.9675 -18.4772 -18.4772 -18.4553 -18.4553 0.8735 0.8735 1.9311 1.9311 7.3963 7.3963 7.4059 7.4059 7.6153 7.6153 9.9452 9.9452 10.0544 10.0544 10.0877 10.0877 10.3306 10.3306 10.7234 10.7234 k = 0.0000 0.4744-0.0000 ( 2866 PWs) bands (ev): -39.9277 -39.9277 -18.9676 -18.9676 -18.4774 -18.4774 -18.4552 -18.4552 0.9286 0.9286 1.8641 1.8641 7.3970 7.3970 7.4068 7.4068 7.6326 7.6326 9.9165 9.9165 10.0540 10.0540 10.0874 10.0874 10.3965 10.3965 10.7263 10.7263 k = 0.0000 0.4872-0.0000 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4775 -18.4775 -18.4552 -18.4552 0.9658 0.9658 1.8197 1.8197 7.3974 7.3974 7.4073 7.4073 7.6432 7.6432 9.8991 9.8991 10.0537 10.0537 10.0873 10.0873 10.4411 10.4411 10.7281 10.7281 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4775 -18.4775 -18.4552 -18.4552 0.9791 0.9791 1.8039 1.8039 7.3975 7.3975 7.4074 7.4074 7.6468 7.6468 9.8932 9.8932 10.0537 10.0537 10.0872 10.0872 10.4571 10.4571 10.7287 10.7287 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4775 -18.4775 -18.4552 -18.4552 0.9791 0.9791 1.8039 1.8039 7.3975 7.3975 7.4074 7.4074 7.6468 7.6468 9.8932 9.8932 10.0537 10.0537 10.0872 10.0872 10.4571 10.4571 10.7287 10.7287 k = 0.0128 0.5000-0.0000 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4775 -18.4775 -18.4553 -18.4553 0.9803 0.9803 1.8055 1.8055 7.3892 7.3892 7.4053 7.4053 7.6439 7.6439 9.9025 9.9025 10.0468 10.0468 10.0809 10.0809 10.4598 10.4598 10.7409 10.7409 k = 0.0256 0.5000-0.0000 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4776 -18.4776 -18.4553 -18.4553 0.9840 0.9840 1.8100 1.8100 7.3565 7.3565 7.4075 7.4075 7.6350 7.6350 9.9295 9.9295 10.0234 10.0234 10.0672 10.0672 10.4683 10.4683 10.7756 10.7756 k = 0.0385 0.5000-0.0000 ( 2866 PWs) bands (ev): -39.9277 -39.9277 -18.9678 -18.9678 -18.4776 -18.4776 -18.4554 -18.4554 0.9900 0.9900 1.8175 1.8175 7.3023 7.3023 7.4130 7.4130 7.6203 7.6203 9.9710 9.9710 9.9833 9.9833 10.0516 10.0516 10.4836 10.4836 10.8279 10.8279 k = 0.0513 0.5000-0.0000 ( 2872 PWs) bands (ev): -39.9276 -39.9276 -18.9679 -18.9679 -18.4776 -18.4776 -18.4556 -18.4556 0.9985 0.9985 1.8281 1.8281 7.2298 7.2298 7.4208 7.4208 7.5993 7.5993 9.9316 9.9316 10.0225 10.0225 10.0346 10.0346 10.5075 10.5075 10.8930 10.8930 k = 0.0641 0.5000-0.0000 ( 2872 PWs) bands (ev): -39.9276 -39.9276 -18.9680 -18.9680 -18.4776 -18.4776 -18.4558 -18.4558 1.0093 1.0093 1.8417 1.8417 7.1422 7.1422 7.4310 7.4310 7.5720 7.5720 9.8736 9.8736 10.0152 10.0152 10.0789 10.0789 10.5425 10.5425 10.9672 10.9672 k = 0.0769 0.5000-0.0000 ( 2872 PWs) bands (ev): -39.9276 -39.9276 -18.9681 -18.9681 -18.4777 -18.4777 -18.4560 -18.4560 1.0226 1.0226 1.8583 1.8583 7.0422 7.0422 7.4435 7.4435 7.5382 7.5382 9.8121 9.8121 9.9954 9.9954 10.1332 10.1332 10.5911 10.5911 11.0481 11.0481 k = 0.0897 0.5000-0.0000 ( 2870 PWs) bands (ev): -39.9276 -39.9276 -18.9682 -18.9682 -18.4777 -18.4777 -18.4562 -18.4562 1.0383 1.0383 1.8778 1.8778 6.9326 6.9326 7.4581 7.4581 7.4978 7.4978 9.7487 9.7487 9.9760 9.9760 10.1812 10.1812 10.6552 10.6552 11.1340 11.1340 k = 0.1026 0.5000-0.0000 ( 2870 PWs) bands (ev): -39.9276 -39.9276 -18.9684 -18.9684 -18.4778 -18.4778 -18.4566 -18.4566 1.0564 1.0564 1.9003 1.9003 6.8153 6.8153 7.4499 7.4499 7.4756 7.4756 9.6847 9.6847 9.9582 9.9582 10.2209 10.2209 10.7337 10.7337 11.2239 11.2239 k = 0.1154 0.5000-0.0000 ( 2872 PWs) bands (ev): -39.9275 -39.9275 -18.9685 -18.9685 -18.4779 -18.4779 -18.4569 -18.4569 1.0768 1.0768 1.9258 1.9258 6.6922 6.6922 7.3960 7.3960 7.4945 7.4945 9.6209 9.6209 9.9430 9.9430 10.2525 10.2525 10.8239 10.8239 11.2927 11.2927 k = 0.1282 0.5000-0.0000 ( 2872 PWs) bands (ev): -39.9275 -39.9275 -18.9687 -18.9687 -18.4780 -18.4780 -18.4572 -18.4572 1.0997 1.0997 1.9541 1.9541 6.5647 6.5647 7.3350 7.3350 7.5158 7.5158 9.5577 9.5577 9.9316 9.9316 10.2778 10.2778 10.9218 10.9218 11.3006 11.3006 k = 0.1410 0.5000-0.0000 ( 2868 PWs) bands (ev): -39.9275 -39.9275 -18.9689 -18.9689 -18.4781 -18.4781 -18.4576 -18.4576 1.1249 1.1249 1.9853 1.9853 6.4342 6.4342 7.2674 7.2674 7.5394 7.5394 9.4955 9.4955 9.9246 9.9246 10.2985 10.2985 11.0235 11.0235 11.3087 11.3087 k = 0.1538 0.5000-0.0000 ( 2864 PWs) bands (ev): -39.9274 -39.9274 -18.9691 -18.9691 -18.4782 -18.4782 -18.4579 -18.4579 1.1525 1.1525 2.0194 2.0194 6.3014 6.3014 7.1934 7.1934 7.5651 7.5651 9.4345 9.4345 9.9226 9.9226 10.3161 10.3161 11.1259 11.1259 11.3171 11.3171 k = 0.1667 0.5000-0.0000 ( 2872 PWs) bands (ev): -39.9274 -39.9274 -18.9694 -18.9694 -18.4784 -18.4784 -18.4583 -18.4583 1.1824 1.1824 2.0563 2.0563 6.1672 6.1672 7.1133 7.1133 7.5929 7.5929 9.3750 9.3750 9.9261 9.9261 10.3313 10.3313 11.2265 11.2265 11.3258 11.3258 k = 0.1795 0.5000-0.0000 ( 2868 PWs) bands (ev): -39.9273 -39.9273 -18.9696 -18.9696 -18.4785 -18.4785 -18.4587 -18.4587 1.2146 1.2146 2.0960 2.0960 6.0324 6.0324 7.0276 7.0276 7.6227 7.6227 9.3171 9.3171 9.9354 9.9354 10.3449 10.3449 11.3203 11.3203 11.3380 11.3380 k = 0.1923 0.5000-0.0000 ( 2868 PWs) bands (ev): -39.9273 -39.9273 -18.9698 -18.9698 -18.4787 -18.4787 -18.4591 -18.4591 1.2491 1.2491 2.1384 2.1384 5.8972 5.8972 6.9368 6.9368 7.6547 7.6547 9.2610 9.2610 9.9504 9.9504 10.3573 10.3573 11.3419 11.3419 11.4179 11.4179 k = 0.2051 0.5000-0.0000 ( 2866 PWs) bands (ev): -39.9273 -39.9273 -18.9701 -18.9701 -18.4789 -18.4789 -18.4595 -18.4595 1.2860 1.2860 2.1835 2.1835 5.7623 5.7623 6.8414 6.8414 7.6885 7.6885 9.2067 9.2067 9.9712 9.9712 10.3688 10.3688 11.3511 11.3511 11.5046 11.5046 k = 0.2179 0.5000-0.0000 ( 2862 PWs) bands (ev): -39.9272 -39.9272 -18.9704 -18.9704 -18.4791 -18.4791 -18.4598 -18.4598 1.3250 1.3250 2.2312 2.2312 5.6279 5.6279 6.7421 6.7421 7.7243 7.7243 9.1543 9.1543 9.9978 9.9978 10.3794 10.3794 11.3602 11.3602 11.5858 11.5858 k = 0.2308 0.5000-0.0000 ( 2858 PWs) bands (ev): -39.9272 -39.9272 -18.9706 -18.9706 -18.4794 -18.4794 -18.4602 -18.4602 1.3664 1.3664 2.2815 2.2815 5.4944 5.4944 6.6394 6.6394 7.7620 7.7620 9.1039 9.1039 10.0298 10.0298 10.3893 10.3893 11.3692 11.3692 11.6613 11.6613 k = 0.2436 0.5000-0.0000 ( 2854 PWs) bands (ev): -39.9271 -39.9271 -18.9709 -18.9709 -18.4797 -18.4797 -18.4605 -18.4605 1.4098 1.4098 2.3343 2.3343 5.3620 5.3620 6.5337 6.5337 7.8014 7.8014 9.0557 9.0557 10.0670 10.0670 10.3986 10.3986 11.3783 11.3783 11.7310 11.7310 k = 0.2564 0.5000-0.0000 ( 2854 PWs) bands (ev): -39.9271 -39.9271 -18.9712 -18.9712 -18.4800 -18.4800 -18.4608 -18.4608 1.4555 1.4555 2.3895 2.3895 5.2311 5.2311 6.4258 6.4258 7.8425 7.8425 9.0095 9.0095 10.1093 10.1093 10.4072 10.4072 11.3873 11.3873 11.7040 11.7040 k = 0.2692 0.5000-0.0000 ( 2866 PWs) bands (ev): -39.9270 -39.9270 -18.9715 -18.9715 -18.4803 -18.4803 -18.4611 -18.4611 1.5032 1.5032 2.4469 2.4469 5.1017 5.1017 6.3162 6.3162 7.8851 7.8851 8.9653 8.9653 10.1562 10.1562 10.4152 10.4152 11.3963 11.3963 11.5990 11.5990 k = 0.2821 0.5000-0.0000 ( 2862 PWs) bands (ev): -39.9270 -39.9270 -18.9717 -18.9717 -18.4806 -18.4806 -18.4614 -18.4614 1.5529 1.5529 2.5066 2.5066 4.9742 4.9742 6.2053 6.2053 7.9293 7.9293 8.9235 8.9235 10.2076 10.2076 10.4226 10.4226 11.4052 11.4052 11.4944 11.4944 k = 0.2949 0.5000-0.0000 ( 2866 PWs) bands (ev): -39.9269 -39.9269 -18.9720 -18.9720 -18.4810 -18.4810 -18.4617 -18.4617 1.6046 1.6046 2.5684 2.5684 4.8488 4.8488 6.0936 6.0936 7.9747 7.9747 8.8838 8.8838 10.2630 10.2630 10.4294 10.4294 11.3890 11.3890 11.4157 11.4157 k = 0.3077 0.5000-0.0000 ( 2870 PWs) bands (ev): -39.9269 -39.9269 -18.9723 -18.9723 -18.4814 -18.4814 -18.4619 -18.4619 1.6581 1.6581 2.6321 2.6321 4.7255 4.7255 5.9817 5.9817 8.0212 8.0212 8.8464 8.8464 10.3222 10.3222 10.4355 10.4356 11.2874 11.2874 11.4237 11.4237 k = 0.3205 0.5000-0.0000 ( 2868 PWs) bands (ev): -39.9268 -39.9268 -18.9726 -18.9726 -18.4817 -18.4817 -18.4621 -18.4621 1.7134 1.7134 2.6975 2.6975 4.6048 4.6048 5.8700 5.8700 8.0687 8.0687 8.8113 8.8113 10.3847 10.3847 10.4412 10.4412 11.1867 11.1867 11.4325 11.4325 k = 0.3333 0.5000-0.0000 ( 2858 PWs) bands (ev): -39.9268 -39.9268 -18.9728 -18.9728 -18.4820 -18.4820 -18.4622 -18.4622 1.7702 1.7702 2.7644 2.7644 4.4867 4.4867 5.7590 5.7590 8.1169 8.1169 8.7786 8.7786 10.4444 10.4444 10.4522 10.4522 11.0882 11.0882 11.4415 11.4415 k = 0.3462 0.5000-0.0000 ( 2862 PWs) bands (ev): -39.9268 -39.9268 -18.9731 -18.9731 -18.4824 -18.4824 -18.4624 -18.4624 1.8284 1.8284 2.8327 2.8327 4.3716 4.3716 5.6492 5.6492 8.1655 8.1655 8.7481 8.7481 10.4503 10.4503 10.5187 10.5187 10.9924 10.9924 11.4503 11.4503 k = 0.3590 0.5000-0.0000 ( 2858 PWs) bands (ev): -39.9267 -39.9267 -18.9733 -18.9733 -18.4827 -18.4827 -18.4625 -18.4625 1.8878 1.8878 2.9018 2.9018 4.2596 4.2596 5.5412 5.5412 8.2141 8.2141 8.7201 8.7201 10.4543 10.4543 10.5887 10.5887 10.8998 10.8998 11.4593 11.4593 k = 0.3718 0.5000-0.0000 ( 2858 PWs) bands (ev): -39.9267 -39.9267 -18.9735 -18.9735 -18.4831 -18.4831 -18.4627 -18.4627 1.9480 1.9480 2.9715 2.9715 4.1513 4.1513 5.4354 5.4354 8.2623 8.2623 8.6944 8.6944 10.4578 10.4578 10.6601 10.6601 10.8110 10.8110 11.4685 11.4685 k = 0.3846 0.5000-0.0000 ( 2860 PWs) bands (ev): -39.9267 -39.9267 -18.9737 -18.9737 -18.4834 -18.4834 -18.4627 -18.4627 2.0086 2.0086 3.0411 3.0411 4.0470 4.0470 5.3327 5.3327 8.3096 8.3096 8.6711 8.6711 10.4607 10.4607 10.7245 10.7245 10.7342 10.7342 11.4779 11.4779 k = 0.3974 0.5000-0.0000 ( 2864 PWs) bands (ev): -39.9266 -39.9266 -18.9739 -18.9739 -18.4837 -18.4837 -18.4628 -18.4628 2.0690 2.0690 3.1101 3.1101 3.9474 3.9474 5.2338 5.2338 8.3555 8.3555 8.6502 8.6502 10.4632 10.4632 10.6470 10.6470 10.8039 10.8039 11.4879 11.4879 k = 0.4103 0.5000-0.0000 ( 2860 PWs) bands (ev): -39.9266 -39.9266 -18.9741 -18.9741 -18.4840 -18.4840 -18.4629 -18.4629 2.1287 2.1287 3.1776 3.1776 3.8531 3.8531 5.1397 5.1397 8.3992 8.3992 8.6318 8.6318 10.4653 10.4653 10.5736 10.5736 10.8739 10.8739 11.4985 11.4985 k = 0.4231 0.5000-0.0000 ( 2866 PWs) bands (ev): -39.9266 -39.9266 -18.9742 -18.9742 -18.4843 -18.4843 -18.4630 -18.4630 2.1866 2.1866 3.2424 3.2424 3.7652 3.7652 5.0516 5.0516 8.4400 8.4400 8.6158 8.6158 10.4670 10.4670 10.5070 10.5070 10.9407 10.9407 11.5102 11.5102 k = 0.4359 0.5000-0.0000 ( 2858 PWs) bands (ev): -39.9266 -39.9266 -18.9743 -18.9743 -18.4845 -18.4845 -18.4630 -18.4630 2.2413 2.2413 3.3032 3.3032 3.6849 3.6849 4.9710 4.9710 8.4770 8.4770 8.6023 8.6023 10.4479 10.4479 10.4685 10.4685 11.0025 11.0025 11.5230 11.5230 k = 0.4487 0.5000-0.0000 ( 2854 PWs) bands (ev): -39.9266 -39.9266 -18.9744 -18.9744 -18.4846 -18.4846 -18.4630 -18.4630 2.2913 2.2913 3.3579 3.3579 3.6141 3.6141 4.8999 4.8999 8.5091 8.5091 8.5913 8.5913 10.3977 10.3977 10.4696 10.4696 11.0570 11.0570 11.5370 11.5370 k = 0.4615 0.5000-0.0000 ( 2848 PWs) bands (ev): -39.9265 -39.9265 -18.9745 -18.9745 -18.4847 -18.4847 -18.4630 -18.4630 2.3344 2.3344 3.4045 3.4045 3.5550 3.5550 4.8405 4.8405 8.5355 8.5355 8.5827 8.5827 10.3572 10.3572 10.4704 10.4704 11.1020 11.1020 11.5515 11.5515 k = 0.4744 0.5000-0.0000 ( 2848 PWs) bands (ev): -39.9265 -39.9265 -18.9745 -18.9745 -18.4848 -18.4848 -18.4630 -18.4630 2.3680 2.3680 3.4402 3.4402 3.5101 3.5101 4.7954 4.7954 8.5550 8.5550 8.5766 8.5766 10.3275 10.3275 10.4710 10.4710 11.1355 11.1355 11.5649 11.5649 k = 0.4872 0.5000-0.0000 ( 2856 PWs) bands (ev): -39.9265 -39.9265 -18.9746 -18.9746 -18.4849 -18.4849 -18.4631 -18.4631 2.3894 2.3894 3.4616 3.4616 3.4830 3.4830 4.7671 4.7671 8.5666 8.5666 8.5734 8.5734 10.3093 10.3093 10.4713 10.4713 11.1560 11.1560 11.5747 11.5747 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -39.9265 -39.9265 -18.9746 -18.9746 -18.4850 -18.4850 -18.4631 -18.4631 2.3968 2.3968 3.4652 3.4652 3.4774 3.4774 4.7574 4.7574 8.5694 8.5694 8.5735 8.5735 10.3031 10.3031 10.4714 10.4714 11.1629 11.1629 11.5783 11.5783 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -39.9265 -39.9265 -18.9746 -18.9746 -18.4850 -18.4850 -18.4631 -18.4631 2.3968 2.3968 3.4652 3.4652 3.4774 3.4774 4.7574 4.7574 8.5694 8.5694 8.5735 8.5735 10.3031 10.3031 10.4714 10.4714 11.1629 11.1629 11.5783 11.5783 k = 0.4909 0.4909-0.0000 ( 2856 PWs) bands (ev): -39.9265 -39.9265 -18.9746 -18.9746 -18.4849 -18.4849 -18.4631 -18.4631 2.3894 2.3894 3.4662 3.4662 3.4783 3.4783 4.7671 4.7671 8.5668 8.5668 8.5732 8.5732 10.3093 10.3093 10.4713 10.4713 11.1560 11.1560 11.5746 11.5746 k = 0.4818 0.4818-0.0000 ( 2856 PWs) bands (ev): -39.9265 -39.9265 -18.9746 -18.9746 -18.4849 -18.4849 -18.4630 -18.4630 2.3671 2.3671 3.4694 3.4694 3.4812 3.4812 4.7960 4.7960 8.5558 8.5558 8.5758 8.5758 10.3276 10.3276 10.4706 10.4706 11.1361 11.1361 11.5636 11.5636 k = 0.4727 0.4727-0.0000 ( 2848 PWs) bands (ev): -39.9265 -39.9265 -18.9745 -18.9745 -18.4847 -18.4847 -18.4630 -18.4630 2.3311 2.3311 3.4747 3.4747 3.4861 3.4861 4.8426 4.8426 8.5371 8.5371 8.5808 8.5808 10.3576 10.3576 10.4689 10.4689 11.1055 11.1055 11.5461 11.5461 k = 0.4636 0.4636-0.0000 ( 2848 PWs) bands (ev): -39.9266 -39.9266 -18.9744 -18.9744 -18.4846 -18.4846 -18.4630 -18.4630 2.2825 2.2825 3.4825 3.4825 3.4935 3.4935 4.9053 4.9053 8.5120 8.5120 8.5880 8.5880 10.3985 10.3985 10.4646 10.4646 11.0675 11.0675 11.5228 11.5228 k = 0.4545 0.4545-0.0000 ( 2862 PWs) bands (ev): -39.9266 -39.9266 -18.9743 -18.9743 -18.4845 -18.4845 -18.4630 -18.4630 2.2230 2.2230 3.4929 3.4929 3.5033 3.5033 4.9818 4.9818 8.4812 8.4812 8.5972 8.5972 10.4493 10.4493 10.4559 10.4559 11.0264 11.0264 11.4945 11.4945 k = 0.4455 0.4455-0.0000 ( 2858 PWs) bands (ev): -39.9266 -39.9266 -18.9742 -18.9742 -18.4842 -18.4842 -18.4629 -18.4629 2.1544 2.1544 3.5063 3.5063 3.5157 3.5157 5.0704 5.0704 8.4459 8.4459 8.6084 8.6084 10.4401 10.4401 10.5092 10.5092 10.9873 10.9873 11.4623 11.4623 k = 0.4364 0.4364-0.0000 ( 2866 PWs) bands (ev): -39.9266 -39.9266 -18.9741 -18.9741 -18.4840 -18.4840 -18.4629 -18.4629 2.0782 2.0782 3.5226 3.5226 3.5307 3.5307 5.1689 5.1689 8.4069 8.4069 8.6217 8.6217 10.4142 10.4142 10.5771 10.5771 10.9550 10.9550 11.4268 11.4268 k = 0.4273 0.4273-0.0000 ( 2862 PWs) bands (ev): -39.9266 -39.9266 -18.9739 -18.9739 -18.4837 -18.4837 -18.4629 -18.4629 1.9959 1.9959 3.5416 3.5416 3.5488 3.5488 5.2757 5.2757 8.3652 8.3652 8.6369 8.6369 10.3760 10.3760 10.6521 10.6521 10.9335 10.9335 11.3886 11.3886 k = 0.4182 0.4182-0.0000 ( 2862 PWs) bands (ev): -39.9267 -39.9267 -18.9737 -18.9737 -18.4833 -18.4833 -18.4628 -18.4628 1.9089 1.9089 3.5626 3.5626 3.5708 3.5708 5.3893 5.3893 8.3213 8.3213 8.6543 8.6543 10.3249 10.3249 10.7334 10.7334 10.9247 10.9247 11.3482 11.3482 k = 0.4091 0.4091-0.0000 ( 2874 PWs) bands (ev): -39.9267 -39.9267 -18.9735 -18.9735 -18.4830 -18.4830 -18.4628 -18.4628 1.8184 1.8184 3.5851 3.5851 3.5968 3.5968 5.5085 5.5085 8.2760 8.2760 8.6735 8.6735 10.2623 10.2623 10.8202 10.8202 10.9286 10.9286 11.3059 11.3059 k = 0.4000 0.4000-0.0000 ( 2878 PWs) bands (ev): -39.9267 -39.9267 -18.9733 -18.9733 -18.4826 -18.4826 -18.4627 -18.4627 1.7253 1.7253 3.6094 3.6094 3.6267 3.6267 5.6323 5.6323 8.2298 8.2298 8.6948 8.6948 10.1906 10.1906 10.9112 10.9112 10.9441 10.9441 11.2619 11.2619 k = 0.3909 0.3909-0.0000 ( 2870 PWs) bands (ev): -39.9268 -39.9268 -18.9730 -18.9730 -18.4821 -18.4821 -18.4626 -18.4626 1.6303 1.6303 3.6359 3.6359 3.6601 3.6601 5.7596 5.7596 8.1833 8.1833 8.7180 8.7180 10.1126 10.1126 10.9663 10.9663 11.0089 11.0089 11.2164 11.2164 k = 0.3818 0.3818-0.0000 ( 2868 PWs) bands (ev): -39.9268 -39.9268 -18.9727 -18.9727 -18.4816 -18.4816 -18.4625 -18.4625 1.5343 1.5343 3.6645 3.6645 3.6968 3.6968 5.8897 5.8897 8.1368 8.1368 8.7431 8.7431 10.0305 10.0305 10.9983 10.9983 11.1079 11.1079 11.1694 11.1694 k = 0.3727 0.3727-0.0000 ( 2872 PWs) bands (ev): -39.9269 -39.9269 -18.9724 -18.9724 -18.4811 -18.4811 -18.4624 -18.4624 1.4376 1.4376 3.6954 3.6954 3.7368 3.7368 6.0217 6.0217 8.0906 8.0906 8.7701 8.7701 9.9461 9.9461 11.0360 11.0360 11.1210 11.1210 11.2103 11.2103 k = 0.3636 0.3636-0.0000 ( 2872 PWs) bands (ev): -39.9269 -39.9269 -18.9721 -18.9721 -18.4806 -18.4806 -18.4623 -18.4623 1.3409 1.3409 3.7286 3.7286 3.7799 3.7799 6.1551 6.1551 8.0450 8.0450 8.7990 8.7990 9.8608 9.8608 11.0668 11.0668 11.0833 11.0833 11.3150 11.3150 k = 0.3545 0.3545-0.0000 ( 2868 PWs) bands (ev): -39.9270 -39.9270 -18.9717 -18.9717 -18.4800 -18.4800 -18.4622 -18.4622 1.2444 1.2444 3.7639 3.7639 3.8260 3.8260 6.2891 6.2891 8.0002 8.0002 8.8297 8.8297 9.7759 9.7759 11.0174 11.0174 11.1286 11.1286 11.4209 11.4209 k = 0.3455 0.3455-0.0000 ( 2860 PWs) bands (ev): -39.9270 -39.9270 -18.9714 -18.9714 -18.4794 -18.4794 -18.4621 -18.4621 1.1486 1.1486 3.8016 3.8016 3.8752 3.8752 6.4230 6.4230 7.9564 7.9564 8.8622 8.8622 9.6923 9.6923 10.9634 10.9634 11.1807 11.1807 11.5268 11.5268 k = 0.3364 0.3364-0.0000 ( 2870 PWs) bands (ev): -39.9271 -39.9271 -18.9710 -18.9710 -18.4788 -18.4788 -18.4620 -18.4620 1.0536 1.0536 3.8415 3.8415 3.9272 3.9272 6.5560 6.5560 7.9136 7.9136 8.8964 8.8964 9.6109 9.6109 10.9070 10.9070 11.2367 11.2367 11.6306 11.6306 k = 0.3273 0.3273-0.0000 ( 2862 PWs) bands (ev): -39.9271 -39.9271 -18.9706 -18.9706 -18.4781 -18.4781 -18.4618 -18.4618 0.9598 0.9598 3.8836 3.8836 3.9821 3.9821 6.6874 6.6874 7.8722 7.8722 8.9324 8.9324 9.5326 9.5326 10.8480 10.8480 11.2961 11.2961 11.7289 11.7289 k = 0.3182 0.3182-0.0000 ( 2866 PWs) bands (ev): -39.9272 -39.9272 -18.9703 -18.9703 -18.4774 -18.4774 -18.4617 -18.4617 0.8673 0.8673 3.9280 3.9280 4.0398 4.0398 6.8163 6.8163 7.8321 7.8321 8.9701 8.9701 9.4584 9.4584 10.7862 10.7862 11.3583 11.3583 11.8158 11.8158 k = 0.3091 0.3091-0.0000 ( 2860 PWs) bands (ev): -39.9273 -39.9273 -18.9698 -18.9698 -18.4767 -18.4767 -18.4616 -18.4616 0.7762 0.7762 3.9746 3.9746 4.1003 4.1003 6.9417 6.9417 7.7934 7.7934 9.0094 9.0094 9.3892 9.3892 10.7214 10.7214 11.4230 11.4230 11.8815 11.8815 k = 0.3000 0.3000-0.0000 ( 2864 PWs) bands (ev): -39.9273 -39.9273 -18.9694 -18.9694 -18.4760 -18.4760 -18.4615 -18.4615 0.6869 0.6869 4.0234 4.0234 4.1634 4.1634 7.0623 7.0623 7.7562 7.7562 9.0501 9.0501 9.3261 9.3261 10.6533 10.6533 11.4896 11.4896 11.9143 11.9143 k = 0.2909 0.2909-0.0000 ( 2864 PWs) bands (ev): -39.9274 -39.9274 -18.9690 -18.9690 -18.4753 -18.4753 -18.4613 -18.4613 0.5993 0.5993 4.0745 4.0745 4.2291 4.2291 7.1768 7.1768 7.7206 7.7206 9.0924 9.0924 9.2704 9.2704 10.5817 10.5817 11.5577 11.5577 11.9093 11.9093 k = 0.2818 0.2818-0.0000 ( 2862 PWs) bands (ev): -39.9275 -39.9275 -18.9686 -18.9686 -18.4745 -18.4745 -18.4612 -18.4612 0.5136 0.5136 4.1278 4.1278 4.2973 4.2973 7.2835 7.2835 7.6865 7.6865 9.1361 9.1361 9.2237 9.2237 10.5062 10.5062 11.6265 11.6265 11.8734 11.8734 k = 0.2727 0.2727-0.0000 ( 2860 PWs) bands (ev): -39.9275 -39.9275 -18.9681 -18.9681 -18.4738 -18.4738 -18.4610 -18.4610 0.4299 0.4299 4.1833 4.1833 4.3679 4.3679 7.3806 7.3806 7.6540 7.6540 9.1784 9.1784 9.1903 9.1903 10.4269 10.4269 11.6953 11.6953 11.8180 11.8180 k = 0.2636 0.2636-0.0000 ( 2856 PWs) bands (ev): -39.9276 -39.9276 -18.9677 -18.9677 -18.4730 -18.4730 -18.4609 -18.4609 0.3483 0.3483 4.2410 4.2410 4.4408 4.4408 7.4663 7.4663 7.6231 7.6231 9.1626 9.1626 9.2284 9.2284 10.3434 10.3434 11.7520 11.7520 11.7634 11.7634 k = 0.2545 0.2545-0.0000 ( 2868 PWs) bands (ev): -39.9277 -39.9277 -18.9673 -18.9673 -18.4723 -18.4723 -18.4608 -18.4608 0.2690 0.2690 4.3009 4.3009 4.5160 4.5160 7.5382 7.5382 7.5942 7.5942 9.1526 9.1526 9.2757 9.2757 10.2558 10.2558 11.6805 11.6805 11.8295 11.8295 k = 0.2455 0.2455-0.0000 ( 2872 PWs) bands (ev): -39.9277 -39.9277 -18.9668 -18.9668 -18.4715 -18.4715 -18.4606 -18.4606 0.1918 0.1918 4.3629 4.3629 4.5933 4.5933 7.5648 7.5648 7.5973 7.5973 9.1575 9.1575 9.3244 9.3244 10.1641 10.1641 11.6064 11.6064 11.8925 11.8925 k = 0.2364 0.2364-0.0000 ( 2872 PWs) bands (ev): -39.9278 -39.9278 -18.9664 -18.9664 -18.4707 -18.4707 -18.4605 -18.4605 0.1171 0.1171 4.4271 4.4271 4.6727 4.6727 7.5393 7.5393 7.6387 7.6387 9.1778 9.1778 9.3741 9.3741 10.0683 10.0683 11.5316 11.5316 11.9512 11.9512 k = 0.2273 0.2273-0.0000 ( 2873 PWs) bands (ev): -39.9279 -39.9279 -18.9660 -18.9660 -18.4699 -18.4699 -18.4603 -18.4603 0.0447 0.0447 4.4935 4.4935 4.7540 4.7540 7.5148 7.5148 7.6654 7.6654 9.2130 9.2130 9.4247 9.4247 9.9684 9.9684 11.4570 11.4570 12.0039 12.0039 k = 0.2182 0.2182-0.0000 ( 2867 PWs) bands (ev): -39.9279 -39.9279 -18.9655 -18.9655 -18.4691 -18.4691 -18.4601 -18.4601 -0.0253 -0.0253 4.5620 4.5620 4.8370 4.8370 7.4918 7.4918 7.6783 7.6783 9.2616 9.2616 9.4761 9.4761 9.8649 9.8649 11.3832 11.3832 12.0486 12.0486 k = 0.2091 0.2091-0.0000 ( 2873 PWs) bands (ev): -39.9280 -39.9280 -18.9651 -18.9651 -18.4684 -18.4684 -18.4600 -18.4600 -0.0927 -0.0927 4.6326 4.6326 4.9217 4.9217 7.4703 7.4703 7.6792 7.6792 9.3211 9.3211 9.5281 9.5281 9.7578 9.7578 11.3108 11.3108 12.0824 12.0824 k = 0.2000 0.2000-0.0000 ( 2871 PWs) bands (ev): -39.9281 -39.9281 -18.9646 -18.9646 -18.4676 -18.4676 -18.4598 -18.4598 -0.1576 -0.1576 4.7053 4.7053 5.0078 5.0078 7.4502 7.4502 7.6703 7.6703 9.3891 9.3891 9.5803 9.5803 9.6477 9.6477 11.2401 11.2401 12.1012 12.1012 k = 0.1909 0.1909-0.0000 ( 2881 PWs) bands (ev): -39.9281 -39.9281 -18.9642 -18.9642 -18.4669 -18.4669 -18.4597 -18.4597 -0.2198 -0.2198 4.7801 4.7801 5.0952 5.0952 7.4316 7.4316 7.6538 7.6538 9.4628 9.4628 9.5338 9.5338 9.6338 9.6338 11.1713 11.1713 12.0991 12.0991 k = 0.1818 0.1818-0.0000 ( 2871 PWs) bands (ev): -39.9282 -39.9282 -18.9638 -18.9638 -18.4661 -18.4661 -18.4595 -18.4595 -0.2795 -0.2795 4.8569 4.8569 5.1837 5.1837 7.4144 7.4144 7.6318 7.6318 9.4175 9.4175 9.5408 9.5408 9.6868 9.6868 11.1047 11.1047 12.0710 12.0710 k = 0.1727 0.1727-0.0000 ( 2875 PWs) bands (ev): -39.9282 -39.9282 -18.9634 -18.9634 -18.4654 -18.4654 -18.4594 -18.4594 -0.3364 -0.3364 4.9357 4.9357 5.2730 5.2730 7.3986 7.3986 7.6060 7.6060 9.2994 9.2994 9.6195 9.6195 9.7398 9.7398 11.0404 11.0404 12.0160 12.0160 k = 0.1636 0.1636-0.0000 ( 2883 PWs) bands (ev): -39.9283 -39.9283 -18.9630 -18.9630 -18.4647 -18.4647 -18.4593 -18.4593 -0.3906 -0.3906 5.0165 5.0165 5.3628 5.3628 7.3840 7.3840 7.5776 7.5776 9.1792 9.1792 9.6980 9.6980 9.7926 9.7926 10.9786 10.9786 11.9378 11.9378 k = 0.1545 0.1545-0.0000 ( 2887 PWs) bands (ev): -39.9284 -39.9284 -18.9626 -18.9626 -18.4641 -18.4641 -18.4591 -18.4591 -0.4421 -0.4421 5.0992 5.0992 5.4529 5.4529 7.3707 7.3707 7.5481 7.5481 9.0574 9.0574 9.7748 9.7748 9.8450 9.8450 10.9193 10.9193 11.8425 11.8425 k = 0.1455 0.1455-0.0000 ( 2885 PWs) bands (ev): -39.9284 -39.9284 -18.9623 -18.9623 -18.4634 -18.4634 -18.4590 -18.4590 -0.4908 -0.4908 5.1837 5.1837 5.5429 5.5429 7.3586 7.3586 7.5180 7.5180 8.9345 8.9345 9.8488 9.8488 9.8968 9.8968 10.8629 10.8629 11.7354 11.7354 k = 0.1364 0.1364-0.0000 ( 2879 PWs) bands (ev): -39.9285 -39.9285 -18.9619 -18.9619 -18.4627 -18.4627 -18.4588 -18.4588 -0.5366 -0.5366 5.2701 5.2701 5.6325 5.6325 7.3476 7.3476 7.4884 7.4884 8.8107 8.8107 9.9190 9.9190 9.9478 9.9478 10.8092 10.8092 11.6207 11.6207 k = 0.1273 0.1273-0.0000 ( 2881 PWs) bands (ev): -39.9285 -39.9285 -18.9615 -18.9615 -18.4621 -18.4621 -18.4587 -18.4587 -0.5797 -0.5797 5.3582 5.3582 5.7211 5.7211 7.3377 7.3377 7.4596 7.4596 8.6864 8.6864 9.9844 9.9844 9.9981 9.9981 10.7584 10.7584 11.5017 11.5017 k = 0.1182 0.1182-0.0000 ( 2881 PWs) bands (ev): -39.9286 -39.9286 -18.9612 -18.9612 -18.4616 -18.4616 -18.4586 -18.4586 -0.6198 -0.6198 5.4479 5.4479 5.8083 5.8083 7.3288 7.3288 7.4321 7.4321 8.5620 8.5620 10.0419 10.0419 10.0500 10.0500 10.7107 10.7107 11.3811 11.3811 k = 0.1091 0.1091-0.0000 ( 2885 PWs) bands (ev): -39.9286 -39.9286 -18.9609 -18.9609 -18.4611 -18.4611 -18.4585 -18.4585 -0.6571 -0.6571 5.5392 5.5392 5.8934 5.8934 7.3209 7.3209 7.4064 7.4064 8.4377 8.4377 10.0902 10.0902 10.1041 10.1041 10.6661 10.6661 11.2608 11.2608 k = 0.1000 0.1000-0.0000 ( 2889 PWs) bands (ev): -39.9287 -39.9287 -18.9607 -18.9607 -18.4606 -18.4606 -18.4584 -18.4584 -0.6915 -0.6915 5.6317 5.6317 5.9760 5.9760 7.3139 7.3139 7.3828 7.3828 8.3141 8.3141 10.1349 10.1349 10.1546 10.1546 10.6246 10.6246 11.1426 11.1426 k = 0.0909 0.0909-0.0000 ( 2887 PWs) bands (ev): -39.9287 -39.9287 -18.9604 -18.9604 -18.4601 -18.4601 -18.4583 -18.4583 -0.7229 -0.7229 5.7254 5.7254 6.0551 6.0551 7.3077 7.3077 7.3616 7.3616 8.1914 8.1914 10.1770 10.1770 10.1999 10.1999 10.5865 10.5865 11.0282 11.0282 k = 0.0818 0.0818-0.0000 ( 2883 PWs) bands (ev): -39.9287 -39.9287 -18.9601 -18.9601 -18.4596 -18.4596 -18.4582 -18.4582 -0.7514 -0.7514 5.8199 5.8199 6.1302 6.1302 7.3023 7.3023 7.3429 7.3429 8.0702 8.0702 10.2163 10.2163 10.2402 10.2402 10.5518 10.5518 10.9190 10.9190 k = 0.0727 0.0727-0.0000 ( 2883 PWs) bands (ev): -39.9288 -39.9288 -18.9599 -18.9599 -18.4593 -18.4593 -18.4581 -18.4581 -0.7770 -0.7770 5.9149 5.9149 6.2002 6.2002 7.2976 7.2976 7.3268 7.3268 7.9510 7.9510 10.2526 10.2526 10.2755 10.2755 10.5206 10.5206 10.8163 10.8163 k = 0.0636 0.0636-0.0000 ( 2893 PWs) bands (ev): -39.9288 -39.9288 -18.9598 -18.9598 -18.4589 -18.4589 -18.4581 -18.4581 -0.7995 -0.7995 6.0097 6.0097 6.2644 6.2644 7.2936 7.2936 7.3136 7.3136 7.8345 7.8345 10.2854 10.2854 10.3058 10.3058 10.4928 10.4928 10.7215 10.7215 k = 0.0545 0.0545-0.0000 ( 2893 PWs) bands (ev): -39.9288 -39.9288 -18.9596 -18.9596 -18.4586 -18.4586 -18.4580 -18.4580 -0.8191 -0.8191 6.1034 6.1034 6.3219 6.3219 7.2901 7.2901 7.3032 7.3032 7.7216 7.7216 10.3145 10.3145 10.3315 10.3315 10.4686 10.4686 10.6358 10.6358 k = 0.0455 0.0455-0.0000 ( 2893 PWs) bands (ev): -39.9288 -39.9288 -18.9594 -18.9594 -18.4584 -18.4584 -18.4579 -18.4579 -0.8357 -0.8357 6.1949 6.1949 6.3718 6.3718 7.2870 7.2870 7.2956 7.2956 7.6139 7.6139 10.3395 10.3395 10.3529 10.3529 10.4481 10.4481 10.5606 10.5606 k = 0.0364 0.0364-0.0000 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9593 -18.9593 -18.4582 -18.4582 -18.4579 -18.4579 -0.8493 -0.8493 6.2821 6.2821 6.4136 6.4136 7.2841 7.2841 7.2905 7.2905 7.5134 7.5134 10.3600 10.3600 10.3702 10.3702 10.4314 10.4314 10.4972 10.4972 k = 0.0273 0.0273-0.0000 ( 2909 PWs) bands (ev): -39.9289 -39.9289 -18.9593 -18.9593 -18.4581 -18.4581 -18.4579 -18.4579 -0.8599 -0.8599 6.3613 6.3613 6.4466 6.4466 7.2815 7.2815 7.2876 7.2876 7.4236 7.4236 10.3758 10.3758 10.3833 10.3833 10.4184 10.4184 10.4468 10.4468 k = 0.0182 0.0182-0.0000 ( 2901 PWs) bands (ev): -39.9289 -39.9289 -18.9592 -18.9592 -18.4579 -18.4579 -18.4578 -18.4578 -0.8674 -0.8674 6.4276 6.4276 6.4704 6.4704 7.2796 7.2796 7.2860 7.2860 7.3500 7.3500 10.3862 10.3862 10.3916 10.3916 10.4075 10.4075 10.4138 10.4138 k = 0.0091 0.0091-0.0000 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9591 -18.9591 -18.4578 -18.4578 -18.4578 -18.4578 -0.8720 -0.8720 6.4731 6.4731 6.4848 6.4848 7.2779 7.2779 7.2852 7.2852 7.3006 7.3006 10.3831 10.3831 10.3945 10.3945 10.3970 10.3970 10.4092 10.4092 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9591 -18.9591 -18.4578 -18.4578 -18.4578 -18.4578 -0.8735 -0.8735 6.4896 6.4896 6.4896 6.4896 7.2753 7.2753 7.2849 7.2849 7.2849 7.2849 10.3768 10.3768 10.3962 10.3962 10.3962 10.3962 10.4094 10.4094 k = 0.0000 0.0000 0.0000 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9591 -18.9591 -18.4578 -18.4578 -18.4578 -18.4578 -0.8735 -0.8735 6.4896 6.4896 6.4896 6.4896 7.2753 7.2753 7.2849 7.2849 7.2849 7.2849 10.3768 10.3768 10.3962 10.3962 10.3962 10.3962 10.4094 10.4094 k = 0.0075 0.0075 0.0075 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9591 -18.9591 -18.4578 -18.4578 -18.4578 -18.4578 -0.8719 -0.8719 6.4788 6.4788 6.4789 6.4789 7.2747 7.2747 7.2921 7.2921 7.2971 7.2971 10.3831 10.3831 10.3942 10.3942 10.3971 10.3971 10.4094 10.4094 k = 0.0149 0.0149 0.0149 ( 2903 PWs) bands (ev): -39.9289 -39.9289 -18.9592 -18.9592 -18.4579 -18.4579 -18.4579 -18.4579 -0.8674 -0.8674 6.4481 6.4481 6.4486 6.4486 7.2587 7.2587 7.3262 7.3262 7.3319 7.3319 10.3882 10.3882 10.3916 10.3916 10.3991 10.3991 10.4205 10.4205 k = 0.0224 0.0224 0.0224 ( 2903 PWs) bands (ev): -39.9289 -39.9289 -18.9593 -18.9593 -18.4580 -18.4580 -18.4580 -18.4580 -0.8597 -0.8597 6.4021 6.4021 6.4029 6.4029 7.2311 7.2311 7.3794 7.3794 7.3850 7.3850 10.3783 10.3783 10.3853 10.3853 10.4034 10.4034 10.4578 10.4578 k = 0.0299 0.0299 0.0299 ( 2897 PWs) bands (ev): -39.9289 -39.9289 -18.9593 -18.9593 -18.4581 -18.4581 -18.4580 -18.4580 -0.8490 -0.8490 6.3454 6.3454 6.3466 6.3466 7.1936 7.1936 7.4464 7.4464 7.4517 7.4517 10.3645 10.3645 10.3723 10.3723 10.4095 10.4095 10.5128 10.5128 k = 0.0373 0.0373 0.0373 ( 2891 PWs) bands (ev): -39.9288 -39.9288 -18.9594 -18.9594 -18.4582 -18.4582 -18.4581 -18.4581 -0.8353 -0.8353 6.2817 6.2817 6.2834 6.2834 7.1473 7.1473 7.5231 7.5231 7.5280 7.5280 10.3468 10.3468 10.3549 10.3549 10.4173 10.4173 10.5823 10.5823 k = 0.0448 0.0448 0.0448 ( 2897 PWs) bands (ev): -39.9288 -39.9288 -18.9596 -18.9596 -18.4584 -18.4584 -18.4583 -18.4583 -0.8185 -0.8185 6.2137 6.2137 6.2158 6.2158 7.0935 7.0935 7.6065 7.6065 7.6112 7.6112 10.3254 10.3254 10.3336 10.3336 10.4268 10.4268 10.6646 10.6646 k = 0.0522 0.0522 0.0522 ( 2885 PWs) bands (ev): -39.9288 -39.9288 -18.9597 -18.9597 -18.4585 -18.4585 -18.4584 -18.4584 -0.7987 -0.7987 6.1434 6.1434 6.1458 6.1458 7.0334 7.0334 7.6947 7.6947 7.6992 7.6992 10.3005 10.3005 10.3088 10.3088 10.4378 10.4378 10.7582 10.7582 k = 0.0597 0.0597 0.0597 ( 2882 PWs) bands (ev): -39.9288 -39.9288 -18.9599 -18.9599 -18.4587 -18.4587 -18.4586 -18.4586 -0.7759 -0.7759 6.0719 6.0719 6.0746 6.0746 6.9681 6.9681 7.7861 7.7861 7.7905 7.7905 10.2722 10.2722 10.2805 10.2805 10.4506 10.4506 10.8618 10.8618 k = 0.0672 0.0672 0.0672 ( 2876 PWs) bands (ev): -39.9287 -39.9287 -18.9601 -18.9601 -18.4590 -18.4590 -18.4588 -18.4588 -0.7501 -0.7501 6.0001 6.0001 6.0031 6.0031 6.8988 6.8988 7.8795 7.8795 7.8837 7.8837 10.2410 10.2410 10.2493 10.2493 10.4649 10.4649 10.9741 10.9741 k = 0.0746 0.0746 0.0746 ( 2876 PWs) bands (ev): -39.9287 -39.9287 -18.9604 -18.9604 -18.4593 -18.4593 -18.4591 -18.4591 -0.7213 -0.7213 5.9285 5.9285 5.9317 5.9317 6.8264 6.8264 7.9739 7.9739 7.9780 7.9780 10.2072 10.2072 10.2155 10.2155 10.4807 10.4807 11.0938 11.0938 k = 0.0821 0.0821 0.0821 ( 2876 PWs) bands (ev): -39.9287 -39.9287 -18.9606 -18.9606 -18.4596 -18.4596 -18.4594 -18.4594 -0.6896 -0.6896 5.8576 5.8576 5.8611 5.8611 6.7519 6.7519 8.0681 8.0681 8.0722 8.0722 10.1715 10.1715 10.1798 10.1798 10.4980 10.4980 11.2197 11.2197 k = 0.0896 0.0896 0.0896 ( 2872 PWs) bands (ev): -39.9286 -39.9286 -18.9609 -18.9609 -18.4599 -18.4599 -18.4597 -18.4597 -0.6548 -0.6548 5.7877 5.7877 5.7914 5.7914 6.6759 6.6759 8.1612 8.1612 8.1652 8.1652 10.1347 10.1347 10.1431 10.1431 10.5168 10.5168 11.3505 11.3505 k = 0.0970 0.0970 0.0970 ( 2872 PWs) bands (ev): -39.9286 -39.9286 -18.9612 -18.9612 -18.4603 -18.4603 -18.4600 -18.4600 -0.6172 -0.6172 5.7190 5.7190 5.7229 5.7229 6.5991 6.5991 8.2518 8.2518 8.2558 8.2558 10.0980 10.0980 10.1064 10.1064 10.5369 10.5369 11.4849 11.4849 k = 0.1045 0.1045 0.1045 ( 2872 PWs) bands (ev): -39.9285 -39.9285 -18.9616 -18.9616 -18.4607 -18.4607 -18.4603 -18.4603 -0.5766 -0.5766 5.6516 5.6516 5.6557 5.6557 6.5221 6.5221 8.3385 8.3385 8.3426 8.3426 10.0626 10.0626 10.0711 10.0711 10.5583 10.5583 11.6214 11.6214 k = 0.1119 0.1119 0.1119 ( 2860 PWs) bands (ev): -39.9285 -39.9285 -18.9619 -18.9619 -18.4610 -18.4610 -18.4606 -18.4606 -0.5331 -0.5331 5.5857 5.5857 5.5900 5.5900 6.4453 6.4453 8.4195 8.4195 8.4236 8.4236 10.0305 10.0305 10.0390 10.0390 10.5810 10.5810 11.7579 11.7579 k = 0.1194 0.1194 0.1194 ( 2860 PWs) bands (ev): -39.9284 -39.9284 -18.9623 -18.9623 -18.4615 -18.4615 -18.4610 -18.4610 -0.4868 -0.4868 5.5214 5.5214 5.5259 5.5259 6.3693 6.3693 8.4926 8.4926 8.4968 8.4968 10.0037 10.0037 10.0122 10.0122 10.6047 10.6047 11.8918 11.8918 k = 0.1269 0.1269 0.1269 ( 2860 PWs) bands (ev): -39.9283 -39.9283 -18.9626 -18.9626 -18.4619 -18.4619 -18.4614 -18.4614 -0.4376 -0.4376 5.4587 5.4587 5.4634 5.4634 6.2943 6.2943 8.5555 8.5555 8.5597 8.5597 9.9847 9.9847 9.9933 9.9933 10.6295 10.6295 12.0190 12.0190 k = 0.1343 0.1343 0.1343 ( 2860 PWs) bands (ev): -39.9283 -39.9283 -18.9630 -18.9630 -18.4624 -18.4624 -18.4618 -18.4618 -0.3856 -0.3856 5.3977 5.3977 5.4026 5.4026 6.2208 6.2208 8.6053 8.6053 8.6096 8.6096 9.9764 9.9764 9.9849 9.9849 10.6552 10.6552 12.1332 12.1332 k = 0.1418 0.1418 0.1418 ( 2860 PWs) bands (ev): -39.9282 -39.9282 -18.9635 -18.9635 -18.4629 -18.4629 -18.4622 -18.4622 -0.3308 -0.3308 5.3385 5.3385 5.3435 5.3435 6.1488 6.1488 8.6399 8.6399 8.6440 8.6440 9.9812 9.9812 9.9895 9.9895 10.6815 10.6815 12.2241 12.2241 k = 0.1493 0.1493 0.1493 ( 2860 PWs) bands (ev): -39.9282 -39.9282 -18.9639 -18.9639 -18.4633 -18.4633 -18.4627 -18.4627 -0.2733 -0.2733 5.2811 5.2811 5.2862 5.2862 6.0787 6.0787 8.6575 8.6575 8.6614 8.6614 10.0008 10.0008 10.0088 10.0088 10.7083 10.7083 12.2770 12.2770 k = 0.1567 0.1567 0.1567 ( 2854 PWs) bands (ev): -39.9281 -39.9281 -18.9643 -18.9643 -18.4638 -18.4638 -18.4631 -18.4631 -0.2130 -0.2130 5.2254 5.2254 5.2307 5.2307 6.0107 6.0107 8.6577 8.6577 8.6613 8.6613 10.0356 10.0356 10.0432 10.0432 10.7355 10.7355 12.2770 12.2770 k = 0.1642 0.1642 0.1642 ( 2857 PWs) bands (ev): -39.9280 -39.9280 -18.9648 -18.9648 -18.4643 -18.4643 -18.4636 -18.4636 -0.1501 -0.1501 5.1716 5.1716 5.1770 5.1770 5.9450 5.9450 8.6412 8.6412 8.6445 8.6445 10.0848 10.0848 10.0920 10.0920 10.7624 10.7624 12.2189 12.2189 k = 0.1716 0.1716 0.1716 ( 2857 PWs) bands (ev): -39.9279 -39.9279 -18.9653 -18.9653 -18.4649 -18.4649 -18.4641 -18.4641 -0.0845 -0.0845 5.1196 5.1196 5.1251 5.1251 5.8817 5.8817 8.6099 8.6099 8.6129 8.6129 10.1466 10.1466 10.1534 10.1534 10.7887 10.7887 12.1130 12.1130 k = 0.1791 0.1791 0.1791 ( 2848 PWs) bands (ev): -39.9279 -39.9279 -18.9657 -18.9657 -18.4654 -18.4654 -18.4646 -18.4646 -0.0164 -0.0164 5.0694 5.0694 5.0750 5.0750 5.8209 5.8209 8.5662 8.5662 8.5689 8.5689 10.2184 10.2184 10.2248 10.2248 10.8135 10.8135 11.9756 11.9756 k = 0.1866 0.1866 0.1866 ( 2854 PWs) bands (ev): -39.9278 -39.9278 -18.9662 -18.9662 -18.4659 -18.4659 -18.4651 -18.4651 0.0544 0.0544 5.0211 5.0211 5.0268 5.0268 5.7627 5.7627 8.5122 8.5122 8.5147 8.5147 10.2979 10.2979 10.3039 10.3039 10.8354 10.8354 11.8209 11.8209 k = 0.1940 0.1940 0.1940 ( 2860 PWs) bands (ev): -39.9277 -39.9277 -18.9667 -18.9667 -18.4665 -18.4665 -18.4656 -18.4656 0.1276 0.1276 4.9746 4.9746 4.9804 4.9804 5.7073 5.7073 8.4502 8.4502 8.4526 8.4526 10.3827 10.3827 10.3884 10.3884 10.8520 10.8520 11.6596 11.6596 k = 0.2015 0.2015 0.2015 ( 2860 PWs) bands (ev): -39.9276 -39.9276 -18.9672 -18.9672 -18.4671 -18.4671 -18.4662 -18.4662 0.2034 0.2034 4.9300 4.9300 4.9358 4.9358 5.6548 5.6548 8.3820 8.3820 8.3843 8.3843 10.4710 10.4710 10.4763 10.4763 10.8578 10.8578 11.5020 11.5020 k = 0.2090 0.2090 0.2090 ( 2851 PWs) bands (ev): -39.9276 -39.9276 -18.9677 -18.9677 -18.4676 -18.4676 -18.4667 -18.4667 0.2815 0.2815 4.8871 4.8871 4.8931 4.8931 5.6052 5.6052 8.3091 8.3091 8.3113 8.3113 10.5609 10.5609 10.5660 10.5660 10.8421 10.8421 11.3618 11.3618 k = 0.2164 0.2164 0.2164 ( 2851 PWs) bands (ev): -39.9275 -39.9275 -18.9682 -18.9682 -18.4681 -18.4681 -18.4672 -18.4672 0.3621 0.3621 4.8461 4.8461 4.8521 4.8521 5.5586 5.5586 8.2325 8.2325 8.2347 8.2347 10.6511 10.6511 10.6559 10.6559 10.7867 10.7867 11.2590 11.2590 k = 0.2239 0.2239 0.2239 ( 2845 PWs) bands (ev): -39.9274 -39.9274 -18.9687 -18.9687 -18.4687 -18.4687 -18.4677 -18.4677 0.4450 0.4450 4.8069 4.8069 4.8129 4.8129 5.5151 5.5151 8.1533 8.1533 8.1556 8.1556 10.6789 10.6789 10.7405 10.7405 10.7463 10.7463 11.2057 11.2057 k = 0.2313 0.2313 0.2313 ( 2845 PWs) bands (ev): -39.9273 -39.9273 -18.9692 -18.9692 -18.4692 -18.4692 -18.4683 -18.4683 0.5301 0.5301 4.7695 4.7695 4.7755 4.7755 5.4746 5.4746 8.0722 8.0722 8.0747 8.0747 10.5344 10.5344 10.8279 10.8279 10.8330 10.8330 11.1901 11.1901 k = 0.2388 0.2388 0.2388 ( 2851 PWs) bands (ev): -39.9272 -39.9272 -18.9697 -18.9697 -18.4698 -18.4698 -18.4688 -18.4688 0.6174 0.6174 4.7339 4.7339 4.7399 4.7399 5.4373 5.4373 7.9898 7.9898 7.9924 7.9924 10.3692 10.3692 10.9126 10.9126 10.9176 10.9176 11.1943 11.1943 k = 0.2463 0.2463 0.2463 ( 2851 PWs) bands (ev): -39.9272 -39.9272 -18.9702 -18.9702 -18.4703 -18.4703 -18.4694 -18.4694 0.7069 0.7069 4.7000 4.7000 4.7060 4.7060 5.4031 5.4031 7.9067 7.9067 7.9095 7.9095 10.1945 10.1945 10.9939 10.9939 10.9987 10.9987 11.2075 11.2075 k = 0.2537 0.2537 0.2537 ( 2857 PWs) bands (ev): -39.9271 -39.9271 -18.9707 -18.9707 -18.4709 -18.4709 -18.4699 -18.4699 0.7985 0.7985 4.6679 4.6679 4.6738 4.6738 5.3721 5.3721 7.8232 7.8232 7.8263 7.8263 10.0156 10.0156 11.0711 11.0711 11.0759 11.0759 11.2248 11.2248 k = 0.2612 0.2612 0.2612 ( 2857 PWs) bands (ev): -39.9270 -39.9270 -18.9712 -18.9712 -18.4714 -18.4714 -18.4705 -18.4705 0.8922 0.8922 4.6374 4.6374 4.6434 4.6434 5.3444 5.3444 7.7398 7.7398 7.7432 7.7432 9.8351 9.8351 11.1438 11.1439 11.1486 11.1486 11.2432 11.2432 k = 0.2687 0.2687 0.2687 ( 2854 PWs) bands (ev): -39.9269 -39.9269 -18.9717 -18.9717 -18.4719 -18.4719 -18.4710 -18.4710 0.9878 0.9878 4.6087 4.6087 4.6146 4.6146 5.3198 5.3198 7.6568 7.6568 7.6605 7.6605 9.6543 9.6543 11.2118 11.2118 11.2165 11.2165 11.2615 11.2615 k = 0.2761 0.2761 0.2761 ( 2854 PWs) bands (ev): -39.9268 -39.9268 -18.9721 -18.9721 -18.4724 -18.4724 -18.4715 -18.4715 1.0853 1.0853 4.5817 4.5817 4.5874 4.5874 5.2984 5.2984 7.5744 7.5744 7.5785 7.5785 9.4741 9.4741 11.2747 11.2747 11.2771 11.2771 11.2804 11.2804 k = 0.2836 0.2836 0.2836 ( 2854 PWs) bands (ev): -39.9268 -39.9268 -18.9726 -18.9726 -18.4729 -18.4729 -18.4720 -18.4720 1.1846 1.1846 4.5562 4.5562 4.5619 4.5619 5.2801 5.2801 7.4929 7.4929 7.4974 7.4974 9.2951 9.2951 11.2926 11.2926 11.3325 11.3325 11.3371 11.3371 k = 0.2910 0.2910 0.2910 ( 2854 PWs) bands (ev): -39.9267 -39.9267 -18.9731 -18.9731 -18.4734 -18.4734 -18.4726 -18.4726 1.2857 1.2857 4.5324 4.5324 4.5380 4.5380 5.2650 5.2650 7.4126 7.4126 7.4174 7.4174 9.1177 9.1177 11.3041 11.3041 11.3850 11.3850 11.3895 11.3895 k = 0.2985 0.2985 0.2985 ( 2860 PWs) bands (ev): -39.9266 -39.9266 -18.9736 -18.9736 -18.4739 -18.4739 -18.4731 -18.4731 1.3884 1.3884 4.5102 4.5102 4.5156 4.5156 5.2530 5.2530 7.3334 7.3334 7.3387 7.3387 8.9420 8.9420 11.3117 11.3117 11.4325 11.4325 11.4369 11.4369 k = 0.3060 0.3060 0.3060 ( 2860 PWs) bands (ev): -39.9265 -39.9265 -18.9740 -18.9740 -18.4744 -18.4744 -18.4736 -18.4736 1.4927 1.4927 4.4895 4.4895 4.4948 4.4948 5.2439 5.2439 7.2557 7.2557 7.2615 7.2615 8.7684 8.7684 11.3149 11.3149 11.4750 11.4750 11.4792 11.4792 k = 0.3134 0.3134 0.3134 ( 2878 PWs) bands (ev): -39.9265 -39.9265 -18.9745 -18.9745 -18.4749 -18.4749 -18.4741 -18.4741 1.5986 1.5986 4.4703 4.4703 4.4754 4.4754 5.2378 5.2378 7.1796 7.1796 7.1858 7.1858 8.5971 8.5971 11.3128 11.3128 11.5126 11.5126 11.5167 11.5167 k = 0.3209 0.3209 0.3209 ( 2878 PWs) bands (ev): -39.9264 -39.9264 -18.9749 -18.9749 -18.4754 -18.4754 -18.4746 -18.4746 1.7059 1.7059 4.4525 4.4525 4.4575 4.4575 5.2344 5.2344 7.1052 7.1052 7.1120 7.1120 8.4281 8.4281 11.3047 11.3047 11.5457 11.5457 11.5496 11.5496 k = 0.3284 0.3284 0.3284 ( 2872 PWs) bands (ev): -39.9263 -39.9263 -18.9753 -18.9753 -18.4758 -18.4758 -18.4750 -18.4750 1.8145 1.8145 4.4362 4.4362 4.4410 4.4410 5.2337 5.2337 7.0328 7.0328 7.0400 7.0400 8.2618 8.2618 11.2900 11.2900 11.5746 11.5746 11.5782 11.5782 k = 0.3358 0.3358 0.3358 ( 2872 PWs) bands (ev): -39.9262 -39.9262 -18.9757 -18.9757 -18.4762 -18.4762 -18.4755 -18.4755 1.9244 1.9244 4.4213 4.4213 4.4258 4.4258 5.2355 5.2355 6.9624 6.9624 6.9701 6.9701 8.0982 8.0982 11.2680 11.2680 11.5994 11.5994 11.6027 11.6027 k = 0.3433 0.3433 0.3433 ( 2872 PWs) bands (ev): -39.9262 -39.9262 -18.9761 -18.9761 -18.4766 -18.4766 -18.4759 -18.4759 2.0355 2.0355 4.4077 4.4077 4.4120 4.4120 5.2395 5.2395 6.8940 6.8940 6.9023 6.9023 7.9375 7.9375 11.2382 11.2382 11.6205 11.6205 11.6235 11.6235 k = 0.3507 0.3507 0.3507 ( 2878 PWs) bands (ev): -39.9261 -39.9261 -18.9765 -18.9765 -18.4770 -18.4770 -18.4764 -18.4764 2.1477 2.1477 4.3954 4.3954 4.3994 4.3994 5.2455 5.2455 6.8279 6.8279 6.8367 6.8367 7.7799 7.7799 11.2003 11.2003 11.6381 11.6381 11.6409 11.6409 k = 0.3582 0.3582 0.3582 ( 2878 PWs) bands (ev): -39.9261 -39.9261 -18.9768 -18.9768 -18.4773 -18.4773 -18.4768 -18.4768 2.2609 2.2609 4.3843 4.3843 4.3881 4.3881 5.2531 5.2531 6.7641 6.7641 6.7735 6.7735 7.6256 7.6256 11.1541 11.1541 11.6528 11.6528 11.6553 11.6553 k = 0.3657 0.3657 0.3657 ( 2890 PWs) bands (ev): -39.9260 -39.9260 -18.9772 -18.9772 -18.4777 -18.4777 -18.4772 -18.4772 2.3750 2.3750 4.3744 4.3744 4.3779 4.3779 5.2619 5.2619 6.7028 6.7028 6.7127 6.7127 7.4750 7.4750 11.0999 11.0999 11.6646 11.6646 11.6669 11.6669 k = 0.3731 0.3731 0.3731 ( 2890 PWs) bands (ev): -39.9259 -39.9259 -18.9775 -18.9775 -18.4780 -18.4780 -18.4776 -18.4776 2.4899 2.4899 4.3656 4.3656 4.3688 4.3688 5.2714 5.2714 6.6440 6.6440 6.6545 6.6545 7.3283 7.3283 11.0383 11.0383 11.6740 11.6740 11.6760 11.6760 k = 0.3806 0.3806 0.3806 ( 2884 PWs) bands (ev): -39.9259 -39.9259 -18.9778 -18.9778 -18.4783 -18.4783 -18.4779 -18.4779 2.6055 2.6055 4.3579 4.3579 4.3608 4.3608 5.2809 5.2809 6.5879 6.5879 6.5989 6.5989 7.1861 7.1861 10.9700 10.9700 11.6813 11.6813 11.6831 11.6831 k = 0.3881 0.3881 0.3881 ( 2884 PWs) bands (ev): -39.9258 -39.9258 -18.9781 -18.9781 -18.4786 -18.4786 -18.4783 -18.4783 2.7217 2.7217 4.3511 4.3511 4.3537 4.3537 5.2897 5.2897 6.5346 6.5346 6.5461 6.5461 7.0489 7.0489 10.8962 10.8962 11.6867 11.6867 11.6882 11.6882 k = 0.3955 0.3955 0.3955 ( 2893 PWs) bands (ev): -39.9258 -39.9258 -18.9784 -18.9784 -18.4789 -18.4789 -18.4786 -18.4786 2.8384 2.8384 4.3453 4.3453 4.3476 4.3476 5.2967 5.2967 6.4840 6.4840 6.4961 6.4961 6.9174 6.9174 10.8181 10.8181 11.6906 11.6906 11.6918 11.6918 k = 0.4030 0.4030 0.4030 ( 2890 PWs) bands (ev): -39.9257 -39.9257 -18.9787 -18.9787 -18.4792 -18.4792 -18.4789 -18.4789 2.9556 2.9556 4.3403 4.3403 4.3423 4.3423 5.3006 5.3006 6.4364 6.4364 6.4491 6.4491 6.7926 6.7926 10.7371 10.7371 11.6931 11.6931 11.6942 11.6942 k = 0.4104 0.4104 0.4104 ( 2890 PWs) bands (ev): -39.9257 -39.9257 -18.9789 -18.9789 -18.4794 -18.4794 -18.4791 -18.4791 3.0731 3.0731 4.3361 4.3361 4.3377 4.3377 5.2999 5.2999 6.3919 6.3919 6.4050 6.4050 6.6757 6.6757 10.6547 10.6547 11.6945 11.6945 11.6954 11.6954 k = 0.4179 0.4179 0.4179 ( 2884 PWs) bands (ev): -39.9257 -39.9257 -18.9791 -18.9791 -18.4796 -18.4796 -18.4794 -18.4794 3.1907 3.1907 4.3326 4.3326 4.3339 4.3339 5.2928 5.2928 6.3504 6.3504 6.3641 6.3641 6.5681 6.5681 10.5724 10.5724 11.6950 11.6950 11.6958 11.6958 k = 0.4254 0.4254 0.4254 ( 2887 PWs) bands (ev): -39.9256 -39.9256 -18.9793 -18.9793 -18.4799 -18.4799 -18.4796 -18.4796 3.3085 3.3085 4.3297 4.3297 4.3308 4.3308 5.2774 5.2774 6.3121 6.3121 6.3264 6.3264 6.4715 6.4715 10.4916 10.4916 11.6949 11.6949 11.6955 11.6955 k = 0.4328 0.4328 0.4328 ( 2887 PWs) bands (ev): -39.9256 -39.9256 -18.9795 -18.9795 -18.4800 -18.4800 -18.4798 -18.4798 3.4261 3.4261 4.3274 4.3274 4.3281 4.3281 5.2517 5.2517 6.2770 6.2770 6.2920 6.2920 6.3874 6.3874 10.4138 10.4138 11.6942 11.6942 11.6947 11.6947 k = 0.4403 0.4403 0.4403 ( 2887 PWs) bands (ev): -39.9256 -39.9256 -18.9797 -18.9797 -18.4802 -18.4802 -18.4800 -18.4800 3.5435 3.5435 4.3256 4.3256 4.3260 4.3260 5.2140 5.2140 6.2451 6.2451 6.2609 6.2609 6.3171 6.3171 10.3401 10.3401 11.6932 11.6932 11.6936 11.6936 k = 0.4478 0.4478 0.4478 ( 2887 PWs) bands (ev): -39.9255 -39.9255 -18.9798 -18.9798 -18.4803 -18.4803 -18.4802 -18.4802 3.6603 3.6603 4.3242 4.3242 4.3244 4.3244 5.1638 5.1638 6.2163 6.2163 6.2333 6.2333 6.2613 6.2613 10.2720 10.2720 11.6920 11.6920 11.6923 11.6923 k = 0.4552 0.4552 0.4552 ( 2869 PWs) bands (ev): -39.9255 -39.9255 -18.9799 -18.9799 -18.4804 -18.4804 -18.4803 -18.4803 3.7761 3.7761 4.3231 4.3231 4.3231 4.3231 5.1014 5.1014 6.1901 6.1901 6.2093 6.2093 6.2197 6.2197 10.2103 10.2103 11.6908 11.6908 11.6910 11.6910 k = 0.4627 0.4627 0.4627 ( 2866 PWs) bands (ev): -39.9255 -39.9255 -18.9800 -18.9800 -18.4805 -18.4805 -18.4805 -18.4805 3.8905 3.8905 4.3221 4.3221 4.3223 4.3223 5.0284 5.0284 6.1669 6.1669 6.1888 6.1888 6.1906 6.1906 10.1563 10.1563 11.6895 11.6895 11.6897 11.6897 k = 0.4701 0.4701 0.4701 ( 2872 PWs) bands (ev): -39.9255 -39.9255 -18.9801 -18.9801 -18.4806 -18.4806 -18.4806 -18.4806 4.0022 4.0022 4.3213 4.3213 4.3217 4.3217 4.9474 4.9474 6.1479 6.1479 6.1707 6.1707 6.1719 6.1719 10.1108 10.1108 11.6884 11.6884 11.6885 11.6885 k = 0.4776 0.4776 0.4776 ( 2872 PWs) bands (ev): -39.9255 -39.9255 -18.9802 -18.9802 -18.4807 -18.4807 -18.4806 -18.4806 4.1096 4.1096 4.3208 4.3208 4.3213 4.3213 4.8619 4.8619 6.1337 6.1337 6.1570 6.1570 6.1587 6.1587 10.0745 10.0745 11.6874 11.6874 11.6875 11.6875 k = 0.4851 0.4851 0.4851 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9802 -18.9802 -18.4807 -18.4807 -18.4807 -18.4807 4.2082 4.2082 4.3204 4.3204 4.3211 4.3211 4.7778 4.7778 6.1241 6.1241 6.1482 6.1482 6.1493 6.1493 10.0481 10.0481 11.6867 11.6867 11.6867 11.6867 k = 0.4925 0.4925 0.4925 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9803 -18.9803 -18.4807 -18.4807 -18.4807 -18.4807 4.2871 4.2871 4.3202 4.3202 4.3210 4.3210 4.7072 4.7072 6.1185 6.1185 6.1433 6.1433 6.1436 6.1436 10.0321 10.0321 11.6863 11.6863 11.6863 11.6863 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9803 -18.9803 -18.4808 -18.4808 -18.4808 -18.4808 4.3202 4.3202 4.3202 4.3202 4.3213 4.3213 4.6765 4.6765 6.1167 6.1167 6.1417 6.1417 6.1417 6.1417 10.0268 10.0268 11.6861 11.6861 11.6861 11.6861 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9803 -18.9803 -18.4808 -18.4808 -18.4808 -18.4808 4.3202 4.3202 4.3202 4.3202 4.3213 4.3213 4.6765 4.6765 6.1167 6.1167 6.1417 6.1417 6.1417 6.1417 10.0268 10.0268 11.6861 11.6861 11.6861 11.6861 k = 0.4909 0.5000 0.4909 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9803 -18.9803 -18.4808 -18.4808 -18.4807 -18.4807 4.2886 4.2886 4.3179 4.3179 4.3219 4.3219 4.7070 4.7070 6.1183 6.1183 6.1421 6.1421 6.1449 6.1449 10.0321 10.0321 11.6861 11.6861 11.6864 11.6864 k = 0.4818 0.5000 0.4818 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9802 -18.9802 -18.4807 -18.4807 -18.4807 -18.4807 4.2134 4.2134 4.3102 4.3102 4.3260 4.3260 4.7782 4.7782 6.1222 6.1222 6.1434 6.1434 6.1557 6.1557 10.0479 10.0479 11.6860 11.6860 11.6874 11.6874 k = 0.4727 0.5000 0.4727 ( 2872 PWs) bands (ev): -39.9255 -39.9255 -18.9802 -18.9802 -18.4807 -18.4807 -18.4806 -18.4806 4.1198 4.1198 4.2973 4.2973 4.3329 4.3329 4.8647 4.8647 6.1265 6.1265 6.1456 6.1456 6.1761 6.1761 10.0740 10.0740 11.6860 11.6860 11.6889 11.6889 k = 0.4636 0.5000 0.4636 ( 2872 PWs) bands (ev): -39.9255 -39.9255 -18.9801 -18.9801 -18.4807 -18.4807 -18.4804 -18.4804 4.0186 4.0186 4.2792 4.2792 4.3424 4.3424 4.9551 4.9551 6.1311 6.1311 6.1492 6.1492 6.2069 6.2069 10.1098 10.1098 11.6859 11.6859 11.6911 11.6911 k = 0.4545 0.5000 0.4545 ( 2864 PWs) bands (ev): -39.9255 -39.9255 -18.9800 -18.9800 -18.4807 -18.4807 -18.4802 -18.4802 3.9142 3.9142 4.2560 4.2560 4.3548 4.3548 5.0446 5.0446 6.1366 6.1366 6.1542 6.1542 6.2485 6.2485 10.1549 10.1549 11.6860 11.6860 11.6937 11.6937 k = 0.4455 0.5000 0.4455 ( 2876 PWs) bands (ev): -39.9255 -39.9255 -18.9799 -18.9799 -18.4807 -18.4807 -18.4801 -18.4801 3.8087 3.8087 4.2275 4.2275 4.3698 4.3698 5.1307 5.1307 6.1434 6.1434 6.1607 6.1607 6.3009 6.3009 10.2082 10.2082 11.6860 11.6860 11.6968 11.6968 k = 0.4364 0.5000 0.4364 ( 2884 PWs) bands (ev): -39.9255 -39.9255 -18.9798 -18.9798 -18.4807 -18.4807 -18.4799 -18.4799 3.7030 3.7030 4.1940 4.1940 4.3876 4.3876 5.2117 5.2117 6.1522 6.1522 6.1689 6.1689 6.3646 6.3646 10.2691 10.2691 11.6862 11.6862 11.7003 11.7003 k = 0.4273 0.5000 0.4273 ( 2884 PWs) bands (ev): -39.9256 -39.9256 -18.9797 -18.9797 -18.4807 -18.4807 -18.4796 -18.4796 3.5978 3.5978 4.1555 4.1555 4.4081 4.4081 5.2870 5.2870 6.1636 6.1636 6.1787 6.1787 6.4397 6.4397 10.3364 10.3364 11.6866 11.6866 11.7040 11.7040 k = 0.4182 0.5000 0.4182 ( 2884 PWs) bands (ev): -39.9256 -39.9256 -18.9795 -18.9795 -18.4806 -18.4806 -18.4793 -18.4793 3.4935 3.4935 4.1123 4.1123 4.4313 4.4313 5.3563 5.3563 6.1777 6.1777 6.1903 6.1903 6.5258 6.5258 10.4089 10.4090 11.6872 11.6872 11.7078 11.7078 k = 0.4091 0.5000 0.4091 ( 2880 PWs) bands (ev): -39.9256 -39.9256 -18.9793 -18.9793 -18.4806 -18.4806 -18.4789 -18.4789 3.3904 3.3904 4.0644 4.0644 4.4572 4.4572 5.4198 5.4198 6.1940 6.1940 6.2048 6.2048 6.6224 6.6224 10.4856 10.4856 11.6882 11.6882 11.7116 11.7116 k = 0.4000 0.5000 0.4000 ( 2892 PWs) bands (ev): -39.9256 -39.9256 -18.9792 -18.9792 -18.4806 -18.4806 -18.4785 -18.4785 3.2887 3.2887 4.0123 4.0123 4.4858 4.4858 5.4781 5.4781 6.2107 6.2107 6.2242 6.2242 6.7285 6.7285 10.5650 10.5650 11.6897 11.6897 11.7152 11.7152 k = 0.3909 0.5000 0.3909 ( 2892 PWs) bands (ev): -39.9257 -39.9257 -18.9790 -18.9790 -18.4805 -18.4805 -18.4781 -18.4781 3.1886 3.1886 3.9563 3.9563 4.5171 4.5171 5.5319 5.5319 6.2271 6.2271 6.2494 6.2494 6.8433 6.8433 10.6457 10.6457 11.6917 11.6917 11.7185 11.7185 k = 0.3818 0.5000 0.3818 ( 2888 PWs) bands (ev): -39.9257 -39.9257 -18.9787 -18.9787 -18.4805 -18.4805 -18.4777 -18.4777 3.0902 3.0902 3.8967 3.8967 4.5511 4.5511 5.5822 5.5822 6.2441 6.2441 6.2798 6.2798 6.9657 6.9657 10.7263 10.7263 11.6943 11.6943 11.7212 11.7212 k = 0.3727 0.5000 0.3727 ( 2884 PWs) bands (ev): -39.9258 -39.9258 -18.9785 -18.9785 -18.4804 -18.4804 -18.4772 -18.4772 2.9936 2.9936 3.8339 3.8339 4.5877 4.5877 5.6296 5.6296 6.2622 6.2622 6.3149 6.3149 7.0946 7.0946 10.8052 10.8052 11.6978 11.6978 11.7231 11.7231 k = 0.3636 0.5000 0.3636 ( 2876 PWs) bands (ev): -39.9258 -39.9258 -18.9782 -18.9782 -18.4804 -18.4804 -18.4766 -18.4766 2.8989 2.8989 3.7684 3.7684 4.6270 4.6270 5.6750 5.6750 6.2816 6.2816 6.3546 6.3546 7.2292 7.2292 10.8808 10.8808 11.7021 11.7021 11.7240 11.7240 k = 0.3545 0.5000 0.3545 ( 2872 PWs) bands (ev): -39.9259 -39.9259 -18.9779 -18.9779 -18.4803 -18.4803 -18.4761 -18.4761 2.8062 2.8062 3.7005 3.7005 4.6689 4.6689 5.7190 5.7190 6.3022 6.3022 6.3989 6.3989 7.3685 7.3685 10.9517 10.9517 11.7073 11.7073 11.7237 11.7237 k = 0.3455 0.5000 0.3455 ( 2872 PWs) bands (ev): -39.9259 -39.9259 -18.9776 -18.9776 -18.4802 -18.4802 -18.4755 -18.4755 2.7155 2.7155 3.6307 3.6307 4.7135 4.7135 5.7621 5.7621 6.3243 6.3243 6.4476 6.4476 7.5119 7.5119 11.0168 11.0168 11.7133 11.7133 11.7219 11.7219 k = 0.3364 0.5000 0.3364 ( 2876 PWs) bands (ev): -39.9260 -39.9260 -18.9773 -18.9773 -18.4802 -18.4802 -18.4749 -18.4749 2.6268 2.6268 3.5592 3.5592 4.7607 4.7607 5.8048 5.8048 6.3477 6.3477 6.5008 6.5008 7.6587 7.6587 11.0748 11.0748 11.7172 11.7172 11.7210 11.7210 k = 0.3273 0.5000 0.3273 ( 2876 PWs) bands (ev): -39.9260 -39.9260 -18.9770 -18.9770 -18.4801 -18.4801 -18.4743 -18.4743 2.5403 2.5403 3.4866 3.4866 4.8104 4.8104 5.8473 5.8473 6.3724 6.3724 6.5583 6.5583 7.8085 7.8085 11.1252 11.1252 11.7118 11.7118 11.7274 11.7274 k = 0.3182 0.5000 0.3182 ( 2864 PWs) bands (ev): -39.9261 -39.9261 -18.9767 -18.9767 -18.4800 -18.4800 -18.4737 -18.4737 2.4560 2.4560 3.4132 3.4132 4.8627 4.8627 5.8900 5.8900 6.3986 6.3986 6.6201 6.6201 7.9606 7.9606 11.1679 11.1679 11.7035 11.7035 11.7343 11.7343 k = 0.3091 0.5000 0.3091 ( 2864 PWs) bands (ev): -39.9261 -39.9261 -18.9764 -18.9764 -18.4799 -18.4799 -18.4730 -18.4730 2.3738 2.3738 3.3393 3.3393 4.9176 4.9176 5.9331 5.9331 6.4261 6.4261 6.6860 6.6860 8.1147 8.1147 11.2030 11.2030 11.6924 11.6924 11.7405 11.7405 k = 0.3000 0.5000 0.3000 ( 2880 PWs) bands (ev): -39.9262 -39.9262 -18.9761 -18.9761 -18.4799 -18.4799 -18.4724 -18.4724 2.2939 2.2939 3.2651 3.2651 4.9749 4.9749 5.9767 5.9767 6.4549 6.4549 6.7559 6.7559 8.2702 8.2702 11.2311 11.2311 11.6781 11.6781 11.7454 11.7454 k = 0.2909 0.5000 0.2909 ( 2868 PWs) bands (ev): -39.9263 -39.9263 -18.9757 -18.9757 -18.4798 -18.4798 -18.4716 -18.4716 2.2162 2.2162 3.1911 3.1911 5.0348 5.0348 6.0211 6.0211 6.4851 6.4851 6.8299 6.8299 8.4267 8.4267 11.2530 11.2530 11.6606 11.6606 11.7486 11.7486 k = 0.2818 0.5000 0.2818 ( 2872 PWs) bands (ev): -39.9263 -39.9263 -18.9754 -18.9754 -18.4797 -18.4797 -18.4710 -18.4710 2.1407 2.1407 3.1175 3.1175 5.0971 5.0971 6.0662 6.0662 6.5167 6.5167 6.9075 6.9075 8.5838 8.5838 11.2694 11.2694 11.6393 11.6393 11.7495 11.7495 k = 0.2727 0.5000 0.2727 ( 2870 PWs) bands (ev): -39.9264 -39.9264 -18.9750 -18.9750 -18.4796 -18.4796 -18.4702 -18.4702 2.0676 2.0676 3.0445 3.0445 5.1618 5.1618 6.1121 6.1121 6.5497 6.5497 6.9889 6.9889 8.7410 8.7410 11.2814 11.2814 11.6141 11.6141 11.7480 11.7480 k = 0.2636 0.5000 0.2636 ( 2876 PWs) bands (ev): -39.9264 -39.9264 -18.9747 -18.9747 -18.4796 -18.4796 -18.4696 -18.4696 1.9967 1.9967 2.9723 2.9723 5.2290 5.2290 6.1589 6.1589 6.5839 6.5839 7.0738 7.0738 8.8978 8.8978 11.2895 11.2895 11.5848 11.5848 11.7440 11.7440 k = 0.2545 0.5000 0.2545 ( 2876 PWs) bands (ev): -39.9265 -39.9265 -18.9743 -18.9743 -18.4795 -18.4795 -18.4688 -18.4688 1.9282 1.9282 2.9011 2.9011 5.2984 5.2984 6.2067 6.2067 6.6194 6.6194 7.1622 7.1622 9.0537 9.0537 11.2945 11.2945 11.5513 11.5513 11.7373 11.7373 k = 0.2455 0.5000 0.2455 ( 2876 PWs) bands (ev): -39.9266 -39.9266 -18.9740 -18.9740 -18.4794 -18.4794 -18.4681 -18.4681 1.8620 1.8620 2.8312 2.8312 5.3702 5.3702 6.2554 6.2554 6.6562 6.6562 7.2539 7.2539 9.2080 9.2080 11.2969 11.2969 11.5135 11.5135 11.7282 11.7282 k = 0.2364 0.5000 0.2364 ( 2880 PWs) bands (ev): -39.9266 -39.9266 -18.9736 -18.9736 -18.4793 -18.4793 -18.4674 -18.4674 1.7981 1.7981 2.7627 2.7627 5.4441 5.4441 6.3049 6.3049 6.6943 6.6943 7.3489 7.3489 9.3601 9.3601 11.2972 11.2972 11.4713 11.4713 11.7168 11.7168 k = 0.2273 0.5000 0.2273 ( 2876 PWs) bands (ev): -39.9267 -39.9267 -18.9732 -18.9732 -18.4792 -18.4792 -18.4666 -18.4666 1.7366 1.7366 2.6958 2.6958 5.5203 5.5203 6.3553 6.3553 6.7335 6.7335 7.4469 7.4469 9.5092 9.5092 11.2958 11.2958 11.4249 11.4249 11.7032 11.7032 k = 0.2182 0.5000 0.2182 ( 2870 PWs) bands (ev): -39.9268 -39.9268 -18.9729 -18.9729 -18.4791 -18.4791 -18.4659 -18.4659 1.6775 1.6775 2.6306 2.6306 5.5986 5.5986 6.4066 6.4066 6.7739 6.7739 7.5479 7.5479 9.6544 9.6544 11.2928 11.2928 11.3743 11.3743 11.6876 11.6876 k = 0.2091 0.5000 0.2091 ( 2870 PWs) bands (ev): -39.9268 -39.9268 -18.9725 -18.9725 -18.4790 -18.4790 -18.4652 -18.4652 1.6207 1.6207 2.5672 2.5672 5.6789 5.6789 6.4586 6.4586 6.8153 6.8153 7.6517 7.6517 9.7947 9.7947 11.2886 11.2886 11.3197 11.3197 11.6702 11.6702 k = 0.2000 0.5000 0.2000 ( 2868 PWs) bands (ev): -39.9269 -39.9269 -18.9722 -18.9722 -18.4789 -18.4789 -18.4645 -18.4645 1.5663 1.5663 2.5057 2.5057 5.7611 5.7611 6.5113 6.5113 6.8579 6.8579 7.7582 7.7582 9.9288 9.9288 11.2613 11.2613 11.2837 11.2837 11.6511 11.6511 k = 0.1909 0.5000 0.1909 ( 2872 PWs) bands (ev): -39.9269 -39.9269 -18.9718 -18.9718 -18.4788 -18.4788 -18.4638 -18.4638 1.5142 1.5142 2.4464 2.4464 5.8452 5.8452 6.5646 6.5646 6.9013 6.9013 7.8672 7.8672 10.0555 10.0555 11.1997 11.1997 11.2775 11.2775 11.6304 11.6304 k = 0.1818 0.5000 0.1818 ( 2872 PWs) bands (ev): -39.9270 -39.9270 -18.9715 -18.9715 -18.4787 -18.4787 -18.4631 -18.4631 1.4646 1.4646 2.3892 2.3892 5.9310 5.9310 6.6184 6.6184 6.9456 6.9456 7.9786 7.9786 10.1733 10.1733 11.1351 11.1351 11.2706 11.2706 11.6083 11.6083 k = 0.1727 0.5000 0.1727 ( 2876 PWs) bands (ev): -39.9271 -39.9271 -18.9712 -18.9712 -18.4786 -18.4786 -18.4624 -18.4624 1.4174 1.4174 2.3343 2.3343 6.0184 6.0184 6.6725 6.6725 6.9906 6.9906 8.0921 8.0921 10.2806 10.2806 11.0679 11.0679 11.2630 11.2630 11.5849 11.5849 k = 0.1636 0.5000 0.1636 ( 2864 PWs) bands (ev): -39.9271 -39.9271 -18.9708 -18.9708 -18.4785 -18.4785 -18.4617 -18.4617 1.3725 1.3725 2.2818 2.2818 6.1072 6.1072 6.7268 6.7268 7.0362 7.0362 8.2077 8.2077 10.3758 10.3758 10.9988 10.9988 11.2547 11.2547 11.5602 11.5602 k = 0.1545 0.5000 0.1545 ( 2864 PWs) bands (ev): -39.9272 -39.9272 -18.9705 -18.9705 -18.4784 -18.4784 -18.4611 -18.4611 1.3301 1.3301 2.2317 2.2317 6.1973 6.1973 6.7811 6.7811 7.0823 7.0823 8.3251 8.3251 10.4574 10.4574 10.9281 10.9281 11.2456 11.2456 11.5338 11.5338 k = 0.1455 0.5000 0.1455 ( 2864 PWs) bands (ev): -39.9272 -39.9272 -18.9702 -18.9702 -18.4783 -18.4783 -18.4605 -18.4605 1.2901 1.2901 2.1841 2.1841 6.2884 6.2884 6.8353 6.8353 7.1287 7.1287 8.4440 8.4440 10.5243 10.5243 10.8564 10.8564 11.2357 11.2357 11.4378 11.4378 k = 0.1364 0.5000 0.1364 ( 2870 PWs) bands (ev): -39.9273 -39.9273 -18.9699 -18.9699 -18.4782 -18.4782 -18.4599 -18.4599 1.2525 1.2525 2.1391 2.1391 6.3802 6.3802 6.8890 6.8890 7.1751 7.1751 8.5642 8.5642 10.5758 10.5758 10.7843 10.7843 11.2245 11.2245 11.3037 11.3037 k = 0.1273 0.5000 0.1273 ( 2868 PWs) bands (ev): -39.9273 -39.9273 -18.9697 -18.9697 -18.4781 -18.4781 -18.4593 -18.4593 1.2173 1.2173 2.0967 2.0967 6.4725 6.4725 6.9420 6.9420 7.2215 7.2215 8.6854 8.6854 10.6117 10.6117 10.7127 10.7127 11.1686 11.1686 11.2122 11.2122 k = 0.1182 0.5000 0.1182 ( 2868 PWs) bands (ev): -39.9274 -39.9274 -18.9694 -18.9694 -18.4781 -18.4781 -18.4588 -18.4588 1.1845 1.1845 2.0571 2.0571 6.5649 6.5649 6.9940 6.9940 7.2674 7.2674 8.8073 8.8073 10.6280 10.6280 10.6468 10.6468 11.0342 11.0342 11.1979 11.1979 k = 0.1091 0.5000 0.1091 ( 2864 PWs) bands (ev): -39.9274 -39.9274 -18.9691 -18.9691 -18.4780 -18.4780 -18.4583 -18.4583 1.1541 1.1541 2.0201 2.0201 6.6570 6.6570 7.0448 7.0448 7.3127 7.3127 8.9296 8.9296 10.5694 10.5694 10.6442 10.6442 10.9014 10.9014 11.1809 11.1809 k = 0.1000 0.5000 0.1000 ( 2860 PWs) bands (ev): -39.9275 -39.9275 -18.9689 -18.9689 -18.4779 -18.4779 -18.4578 -18.4578 1.1262 1.1262 1.9860 1.9860 6.7482 6.7482 7.0939 7.0939 7.3569 7.3569 9.0518 9.0518 10.5019 10.5019 10.6415 10.6415 10.7713 10.7713 11.1604 11.1604 k = 0.0909 0.5000 0.0909 ( 2860 PWs) bands (ev): -39.9275 -39.9275 -18.9687 -18.9687 -18.4778 -18.4778 -18.4574 -18.4574 1.1007 1.1007 1.9547 1.9547 6.8378 6.8378 7.1410 7.1410 7.3997 7.3997 9.1733 9.1733 10.4366 10.4366 10.6303 10.6303 10.6450 10.6450 11.1352 11.1352 k = 0.0818 0.5000 0.0818 ( 2868 PWs) bands (ev): -39.9275 -39.9275 -18.9685 -18.9685 -18.4778 -18.4778 -18.4570 -18.4570 1.0776 1.0776 1.9263 1.9263 6.9252 6.9252 7.1855 7.1855 7.4406 7.4406 9.2937 9.2937 10.3745 10.3745 10.5235 10.5235 10.6128 10.6128 11.1044 11.1044 k = 0.0727 0.5000 0.0727 ( 2864 PWs) bands (ev): -39.9276 -39.9276 -18.9683 -18.9683 -18.4777 -18.4777 -18.4566 -18.4566 1.0569 1.0569 1.9008 1.9008 7.0094 7.0094 7.2272 7.2272 7.4793 7.4793 9.4123 9.4123 10.3164 10.3164 10.4082 10.4082 10.5910 10.5910 11.0676 11.0676 k = 0.0636 0.5000 0.0636 ( 2868 PWs) bands (ev): -39.9276 -39.9276 -18.9682 -18.9682 -18.4777 -18.4777 -18.4563 -18.4563 1.0387 1.0387 1.8782 1.8782 7.0893 7.0893 7.2656 7.2656 7.5153 7.5153 9.5280 9.5280 10.2628 10.2628 10.3003 10.3003 10.5669 10.5669 11.0249 11.0249 k = 0.0545 0.5000 0.0545 ( 2872 PWs) bands (ev): -39.9276 -39.9276 -18.9681 -18.9681 -18.4777 -18.4777 -18.4560 -18.4560 1.0229 1.0229 1.8585 1.8585 7.1635 7.1635 7.3001 7.3001 7.5479 7.5479 9.6399 9.6399 10.2015 10.2015 10.2146 10.2146 10.5425 10.5425 10.9770 10.9770 k = 0.0455 0.5000 0.0455 ( 2868 PWs) bands (ev): -39.9276 -39.9276 -18.9680 -18.9680 -18.4776 -18.4776 -18.4558 -18.4558 1.0095 1.0095 1.8419 1.8419 7.2306 7.2306 7.3304 7.3304 7.5768 7.5768 9.7462 9.7462 10.1133 10.1133 10.1725 10.1725 10.5191 10.5191 10.9254 10.9254 k = 0.0364 0.5000 0.0364 ( 2868 PWs) bands (ev): -39.9276 -39.9276 -18.9679 -18.9679 -18.4776 -18.4776 -18.4556 -18.4556 0.9986 0.9986 1.8282 1.8282 7.2889 7.2889 7.3559 7.3559 7.6012 7.6012 9.8447 9.8447 10.0376 10.0376 10.1371 10.1371 10.4982 10.4982 10.8719 10.8719 k = 0.0273 0.5000 0.0273 ( 2868 PWs) bands (ev): -39.9277 -39.9277 -18.9678 -18.9678 -18.4776 -18.4776 -18.4554 -18.4554 0.9901 0.9901 1.8176 1.8176 7.3366 7.3366 7.3764 7.3764 7.6208 7.6208 9.9318 9.9318 9.9761 9.9761 10.1093 10.1093 10.4808 10.4808 10.8198 10.8198 k = 0.0182 0.5000 0.0182 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4776 -18.4776 -18.4553 -18.4553 0.9840 0.9840 1.8100 1.8100 7.3716 7.3716 7.3918 7.3918 7.6351 7.6351 9.9306 9.9306 10.0018 10.0018 10.0903 10.0903 10.4678 10.4678 10.7738 10.7738 k = 0.0091 0.5000 0.0091 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4775 -18.4775 -18.4553 -18.4553 0.9803 0.9803 1.8055 1.8055 7.3918 7.3918 7.4027 7.4027 7.6438 7.6438 9.9026 9.9026 10.0441 10.0441 10.0837 10.0837 10.4598 10.4598 10.7409 10.7409 k = 0.0000 0.5000-0.0000 ( 2874 PWs) bands (ev): -39.9277 -39.9277 -18.9677 -18.9677 -18.4775 -18.4775 -18.4552 -18.4552 0.9791 0.9791 1.8039 1.8039 7.3975 7.3975 7.4074 7.4074 7.6468 7.6468 9.8932 9.8932 10.0537 10.0537 10.0872 10.0872 10.4571 10.4571 10.7287 10.7287 k = 0.5000 0.5000-0.0000 ( 2864 PWs) bands (ev): -39.9265 -39.9265 -18.9746 -18.9746 -18.4850 -18.4850 -18.4631 -18.4631 2.3968 2.3968 3.4652 3.4652 3.4774 3.4774 4.7574 4.7574 8.5694 8.5694 8.5735 8.5735 10.3031 10.3031 10.4714 10.4714 11.1629 11.1629 11.5783 11.5783 k = 0.5000 0.5000 0.0128 ( 2864 PWs) bands (ev): -39.9265 -39.9265 -18.9747 -18.9747 -18.4850 -18.4850 -18.4631 -18.4631 2.3982 2.3982 3.4661 3.4661 3.4783 3.4783 4.7590 4.7590 8.5642 8.5642 8.5684 8.5684 10.1913 10.1913 10.5818 10.5818 11.1629 11.1629 11.5784 11.5784 k = 0.5000 0.5000 0.0256 ( 2864 PWs) bands (ev): -39.9265 -39.9265 -18.9747 -18.9747 -18.4850 -18.4850 -18.4632 -18.4632 2.4024 2.4024 3.4688 3.4688 3.4810 3.4810 4.7638 4.7638 8.5489 8.5489 8.5531 8.5531 10.0227 10.0227 10.7462 10.7462 11.1629 11.1629 11.5789 11.5789 k = 0.5000 0.5000 0.0385 ( 2856 PWs) bands (ev): -39.9265 -39.9265 -18.9747 -18.9747 -18.4849 -18.4849 -18.4633 -18.4633 2.4093 2.4093 3.4732 3.4732 3.4854 3.4854 4.7717 4.7717 8.5238 8.5238 8.5280 8.5280 9.8478 9.8478 10.9140 10.9140 11.1630 11.1630 11.5798 11.5798 k = 0.5000 0.5000 0.0513 ( 2856 PWs) bands (ev): -39.9265 -39.9265 -18.9748 -18.9748 -18.4848 -18.4848 -18.4635 -18.4635 2.4190 2.4190 3.4794 3.4794 3.4915 3.4915 4.7829 4.7829 8.4892 8.4892 8.4935 8.4935 9.6712 9.6712 11.0801 11.0801 11.1630 11.1630 11.5810 11.5810 k = 0.5000 0.5000 0.0641 ( 2864 PWs) bands (ev): -39.9265 -39.9265 -18.9749 -18.9749 -18.4848 -18.4848 -18.4638 -18.4638 2.4315 2.4315 3.4874 3.4874 3.4995 3.4995 4.7972 4.7972 8.4459 8.4459 8.4503 8.4503 9.4943 9.4943 11.1629 11.1629 11.2426 11.2426 11.5826 11.5826 k = 0.5000 0.5000 0.0769 ( 2868 PWs) bands (ev): -39.9265 -39.9265 -18.9750 -18.9750 -18.4848 -18.4848 -18.4641 -18.4641 2.4467 2.4467 3.4972 3.4972 3.5091 3.5091 4.8146 4.8146 8.3945 8.3945 8.3989 8.3989 9.3175 9.3175 11.1628 11.1628 11.4004 11.4004 11.5845 11.5845 k = 0.5000 0.5000 0.0897 ( 2860 PWs) bands (ev): -39.9264 -39.9264 -18.9750 -18.9750 -18.4846 -18.4846 -18.4645 -18.4645 2.4647 2.4647 3.5087 3.5087 3.5205 3.5205 4.8351 4.8351 8.3359 8.3359 8.3404 8.3404 9.1414 9.1414 11.1624 11.1624 11.5511 11.5511 11.5883 11.5883 k = 0.5000 0.5000 0.1026 ( 2856 PWs) bands (ev): -39.9264 -39.9264 -18.9751 -18.9751 -18.4845 -18.4845 -18.4649 -18.4649 2.4855 2.4855 3.5219 3.5219 3.5336 3.5336 4.8586 4.8586 8.2708 8.2708 8.2755 8.2755 8.9661 8.9661 11.1616 11.1616 11.5880 11.5880 11.6994 11.6994 k = 0.5000 0.5000 0.1154 ( 2872 PWs) bands (ev): -39.9264 -39.9264 -18.9753 -18.9753 -18.4845 -18.4845 -18.4654 -18.4654 2.5090 2.5090 3.5368 3.5368 3.5483 3.5483 4.8850 4.8850 8.2001 8.2001 8.2049 8.2049 8.7919 8.7919 11.1604 11.1604 11.5910 11.5910 11.8370 11.8370 k = 0.5000 0.5000 0.1282 ( 2872 PWs) bands (ev): -39.9264 -39.9264 -18.9755 -18.9755 -18.4844 -18.4844 -18.4659 -18.4659 2.5352 2.5352 3.5534 3.5534 3.5647 3.5647 4.9144 4.9144 8.1245 8.1245 8.1296 8.1296 8.6190 8.6190 11.1586 11.1586 11.5940 11.5940 11.9665 11.9665 k = 0.5000 0.5000 0.1410 ( 2880 PWs) bands (ev): -39.9263 -39.9263 -18.9757 -18.9757 -18.4842 -18.4842 -18.4664 -18.4664 2.5643 2.5643 3.5716 3.5716 3.5828 3.5828 4.9465 4.9465 8.0448 8.0448 8.0501 8.0501 8.4476 8.4476 11.1559 11.1559 11.5973 11.5973 12.0870 12.0870 k = 0.5000 0.5000 0.1538 ( 2868 PWs) bands (ev): -39.9263 -39.9263 -18.9758 -18.9758 -18.4841 -18.4841 -18.4670 -18.4670 2.5960 2.5960 3.5915 3.5915 3.6025 3.6025 4.9815 4.9815 7.9618 7.9618 7.9673 7.9673 8.2777 8.2777 11.1522 11.1522 11.6007 11.6007 12.1980 12.1980 k = 0.5000 0.5000 0.1667 ( 2868 PWs) bands (ev): -39.9263 -39.9263 -18.9760 -18.9760 -18.4839 -18.4839 -18.4676 -18.4676 2.6306 2.6306 3.6130 3.6130 3.6238 3.6238 5.0191 5.0191 7.8760 7.8760 7.8818 7.8818 8.1095 8.1095 11.1472 11.1472 11.6043 11.6043 12.2994 12.2994 k = 0.5000 0.5000 0.1795 ( 2868 PWs) bands (ev): -39.9262 -39.9262 -18.9762 -18.9762 -18.4838 -18.4838 -18.4682 -18.4682 2.6679 2.6679 3.6361 3.6361 3.6466 3.6466 5.0592 5.0592 7.7880 7.7880 7.7941 7.7941 7.9431 7.9431 11.1404 11.1404 11.6081 11.6081 12.3913 12.3913 k = 0.5000 0.5000 0.1923 ( 2876 PWs) bands (ev): -39.9262 -39.9262 -18.9764 -18.9764 -18.4837 -18.4837 -18.4689 -18.4689 2.7078 2.7078 3.6606 3.6606 3.6709 3.6709 5.1017 5.1017 7.6984 7.6984 7.7048 7.7048 7.7786 7.7786 11.1314 11.1314 11.6120 11.6120 12.4740 12.4740 k = 0.5000 0.5000 0.2051 ( 2876 PWs) bands (ev): -39.9261 -39.9261 -18.9766 -18.9766 -18.4835 -18.4835 -18.4696 -18.4696 2.7506 2.7506 3.6866 3.6866 3.6966 3.6966 5.1465 5.1465 7.6077 7.6077 7.6140 7.6140 7.6164 7.6164 11.1198 11.1198 11.6161 11.6161 12.5480 12.5480 k = 0.5000 0.5000 0.2179 ( 2872 PWs) bands (ev): -39.9261 -39.9261 -18.9768 -18.9768 -18.4833 -18.4833 -18.4703 -18.4703 2.7961 2.7961 3.7141 3.7141 3.7238 3.7238 5.1934 5.1934 7.4555 7.4555 7.5165 7.5165 7.5235 7.5235 11.1047 11.1047 11.6203 11.6203 12.6139 12.6139 k = 0.5000 0.5000 0.2308 ( 2880 PWs) bands (ev): -39.9260 -39.9260 -18.9771 -18.9771 -18.4832 -18.4832 -18.4710 -18.4710 2.8443 2.8443 3.7428 3.7428 3.7522 3.7522 5.2423 5.2423 7.2970 7.2970 7.4249 7.4249 7.4323 7.4323 11.0856 11.0856 11.6246 11.6246 12.5159 12.5159 k = 0.5000 0.5000 0.2436 ( 2888 PWs) bands (ev): -39.9260 -39.9260 -18.9773 -18.9773 -18.4830 -18.4830 -18.4717 -18.4717 2.8952 2.8952 3.7728 3.7728 3.7818 3.7818 5.2929 5.2929 7.1407 7.1407 7.3336 7.3336 7.3413 7.3413 11.0616 11.0616 11.6289 11.6289 12.3992 12.3992 k = 0.5000 0.5000 0.2564 ( 2888 PWs) bands (ev): -39.9260 -39.9260 -18.9775 -18.9775 -18.4829 -18.4829 -18.4724 -18.4724 2.9489 2.9489 3.8039 3.8039 3.8126 3.8126 5.3452 5.3452 6.9867 6.9867 7.2428 7.2428 7.2509 7.2509 11.0316 11.0316 11.6332 11.6332 12.2904 12.2904 k = 0.5000 0.5000 0.2692 ( 2888 PWs) bands (ev): -39.9259 -39.9259 -18.9778 -18.9778 -18.4827 -18.4827 -18.4731 -18.4731 3.0052 3.0052 3.8362 3.8362 3.8445 3.8445 5.3987 5.3987 6.8348 6.8348 7.1529 7.1529 7.1614 7.1614 10.9950 10.9950 11.6376 11.6376 12.1909 12.1909 k = 0.5000 0.5000 0.2821 ( 2888 PWs) bands (ev): -39.9259 -39.9259 -18.9780 -18.9780 -18.4825 -18.4825 -18.4739 -18.4739 3.0642 3.0642 3.8692 3.8692 3.8772 3.8772 5.4533 5.4533 6.6854 6.6854 7.0642 7.0642 7.0733 7.0733 10.9510 10.9510 11.6419 11.6419 12.1016 12.1016 k = 0.5000 0.5000 0.2949 ( 2884 PWs) bands (ev): -39.9258 -39.9258 -18.9782 -18.9782 -18.4823 -18.4823 -18.4745 -18.4745 3.1259 3.1259 3.9032 3.9032 3.9107 3.9107 5.5087 5.5087 6.5382 6.5382 6.9772 6.9772 6.9867 6.9867 10.8994 10.8994 11.6462 11.6462 12.0234 12.0234 k = 0.5000 0.5000 0.3077 ( 2884 PWs) bands (ev): -39.9258 -39.9258 -18.9784 -18.9784 -18.4821 -18.4821 -18.4752 -18.4752 3.1903 3.1903 3.9378 3.9378 3.9448 3.9448 5.5645 5.5645 6.3935 6.3935 6.8920 6.8920 6.9020 6.9020 10.8403 10.8403 11.6504 11.6504 11.9563 11.9563 k = 0.5000 0.5000 0.3205 ( 2884 PWs) bands (ev): -39.9258 -39.9258 -18.9786 -18.9786 -18.4820 -18.4820 -18.4758 -18.4758 3.2573 3.2573 3.9728 3.9728 3.9794 3.9794 5.6205 5.6205 6.2512 6.2512 6.8091 6.8091 6.8196 6.8196 10.7747 10.7747 11.6544 11.6544 11.9000 11.9000 k = 0.5000 0.5000 0.3333 ( 2892 PWs) bands (ev): -39.9257 -39.9257 -18.9789 -18.9789 -18.4818 -18.4818 -18.4765 -18.4765 3.3269 3.3269 4.0080 4.0080 4.0141 4.0141 5.6761 5.6761 6.1113 6.1113 6.7288 6.7288 6.7398 6.7398 10.7039 10.7039 11.6583 11.6583 11.8535 11.8536 k = 0.5000 0.5000 0.3462 ( 2892 PWs) bands (ev): -39.9257 -39.9257 -18.9790 -18.9790 -18.4817 -18.4817 -18.4771 -18.4771 3.3991 3.3991 4.0432 4.0432 4.0488 4.0488 5.7310 5.7310 5.9741 5.9741 6.6514 6.6514 6.6630 6.6630 10.6295 10.6295 11.6621 11.6621 11.8159 11.8159 k = 0.5000 0.5000 0.3590 ( 2892 PWs) bands (ev): -39.9256 -39.9256 -18.9792 -18.9792 -18.4816 -18.4816 -18.4777 -18.4777 3.4738 3.4738 4.0781 4.0781 4.0832 4.0832 5.7846 5.7846 5.8394 5.8394 6.5774 6.5774 6.5895 6.5895 10.5534 10.5534 11.6656 11.6656 11.7857 11.7857 k = 0.5000 0.5000 0.3718 ( 2892 PWs) bands (ev): -39.9256 -39.9256 -18.9794 -18.9794 -18.4814 -18.4814 -18.4782 -18.4782 3.5510 3.5510 4.1124 4.1124 4.1170 4.1170 5.7074 5.7074 5.8365 5.8365 6.5073 6.5073 6.5199 6.5199 10.4774 10.4774 11.6690 11.6690 11.7617 11.7617 k = 0.5000 0.5000 0.3846 ( 2884 PWs) bands (ev): -39.9256 -39.9256 -18.9796 -18.9796 -18.4813 -18.4813 -18.4786 -18.4786 3.6306 3.6306 4.1457 4.1457 4.1497 4.1497 5.5782 5.5782 5.8862 5.8862 6.4413 6.4413 6.4545 6.4545 10.4032 10.4032 11.6721 11.6721 11.7426 11.7426 k = 0.5000 0.5000 0.3974 ( 2884 PWs) bands (ev): -39.9255 -39.9255 -18.9797 -18.9797 -18.4812 -18.4812 -18.4791 -18.4791 3.7126 3.7126 4.1775 4.1775 4.1809 4.1809 5.4519 5.4519 5.9329 5.9329 6.3801 6.3801 6.3938 6.3938 10.3324 10.3324 11.6749 11.6749 11.7276 11.7276 k = 0.5000 0.5000 0.4103 ( 2884 PWs) bands (ev): -39.9255 -39.9255 -18.9798 -18.9798 -18.4811 -18.4811 -18.4795 -18.4795 3.7966 3.7966 4.2073 4.2073 4.2103 4.2103 5.3286 5.3286 5.9761 5.9761 6.3242 6.3242 6.3383 6.3383 10.2664 10.2664 11.6774 11.6774 11.7159 11.7159 k = 0.5000 0.5000 0.4231 ( 2876 PWs) bands (ev): -39.9255 -39.9255 -18.9799 -18.9799 -18.4810 -18.4810 -18.4798 -18.4798 3.8826 3.8826 4.2348 4.2348 4.2373 4.2373 5.2087 5.2087 6.0152 6.0152 6.2742 6.2742 6.2887 6.2887 10.2065 10.2065 11.6797 11.6797 11.7068 11.7068 k = 0.5000 0.5000 0.4359 ( 2860 PWs) bands (ev): -39.9255 -39.9255 -18.9800 -18.9800 -18.4809 -18.4809 -18.4800 -18.4800 3.9699 3.9699 4.2594 4.2594 4.2614 4.2614 5.0925 5.0925 6.0495 6.0495 6.2306 6.2306 6.2454 6.2454 10.1538 10.1538 11.6816 11.6816 11.6998 11.6998 k = 0.5000 0.5000 0.4487 ( 2872 PWs) bands (ev): -39.9255 -39.9255 -18.9801 -18.9801 -18.4809 -18.4809 -18.4803 -18.4803 4.0578 4.0578 4.2804 4.2804 4.2819 4.2819 4.9811 4.9811 6.0782 6.0782 6.1941 6.1941 6.2089 6.2089 10.1092 10.1092 11.6832 11.6832 11.6945 11.6945 k = 0.5000 0.5000 0.4615 ( 2872 PWs) bands (ev): -39.9255 -39.9255 -18.9802 -18.9802 -18.4808 -18.4808 -18.4805 -18.4805 4.1446 4.1446 4.2974 4.2974 4.2986 4.2986 4.8760 4.8760 6.1005 6.1005 6.1658 6.1658 6.1799 6.1799 10.0737 10.0737 11.6845 11.6845 11.6907 11.6907 k = 0.5000 0.5000 0.4744 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9802 -18.9802 -18.4808 -18.4808 -18.4806 -18.4806 4.2262 4.2262 4.3099 4.3099 4.3109 4.3109 4.7813 4.7813 6.1147 6.1147 6.1472 6.1472 6.1588 6.1588 10.0478 10.0478 11.6854 11.6854 11.6881 11.6881 k = 0.5000 0.5000 0.4872 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9803 -18.9803 -18.4808 -18.4808 -18.4807 -18.4807 4.2924 4.2924 4.3176 4.3176 4.3184 4.3184 4.7072 4.7072 6.1179 6.1179 6.1414 6.1414 6.1460 6.1460 10.0320 10.0320 11.6859 11.6859 11.6866 11.6866 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -39.9254 -39.9254 -18.9803 -18.9803 -18.4808 -18.4808 -18.4808 -18.4808 4.3202 4.3202 4.3202 4.3202 4.3213 4.3213 4.6765 4.6765 6.1167 6.1167 6.1417 6.1417 6.1417 6.1417 10.0268 10.0268 11.6861 11.6861 11.6861 11.6861 Writing output data file ScAl3.save init_run : 0.21s CPU 0.36s WALL ( 1 calls) electrons : 60.20s CPU 61.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 60.20s CPU 61.45s 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 : 0.06s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 300 calls) cegterg : 54.71s CPU 55.63s WALL ( 473 calls) Called by sum_band: Called by *egterg: h_psi : 27.87s CPU 28.52s WALL ( 8121 calls) s_psi : 2.62s CPU 2.61s WALL ( 8121 calls) g_psi : 0.09s CPU 0.11s WALL ( 7348 calls) cdiaghg : 22.76s CPU 23.22s WALL ( 7648 calls) cegterg:over : 1.85s CPU 1.82s WALL ( 7348 calls) cegterg:upda : 1.50s CPU 1.42s WALL ( 7348 calls) cegterg:last : 0.79s CPU 0.86s WALL ( 1344 calls) cdiaghg:chol : 1.19s CPU 1.26s WALL ( 7648 calls) cdiaghg:inve : 0.47s CPU 0.42s WALL ( 7648 calls) cdiaghg:para : 1.52s CPU 1.49s WALL ( 15296 calls) Called by h_psi: h_psi:vloc : 22.01s CPU 22.69s WALL ( 8121 calls) h_psi:vnl : 5.78s CPU 5.75s WALL ( 8121 calls) add_vuspsi : 3.28s CPU 3.16s WALL ( 8121 calls) General routines calbec : 2.49s CPU 2.57s WALL ( 8121 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 20.39s CPU 20.89s WALL ( 460692 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.10s WALL ( 600 calls) Parallel routines fft_scatter : 10.41s CPU 10.72s WALL ( 460715 calls) PWSCF : 1m 7.96s CPU 1m15.93s WALL This run was terminated on: 18:33:18 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=