Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:39:56 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: ./ScAl.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 36 18 5 990 354 61 Max 37 19 6 995 366 66 Sum 1313 665 213 35729 12965 2301 bravais-lattice index = 14 lattice parameter (alat) = 6.4024 a.u. unit-cell volume = 262.4380 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 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)= 6.402392 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= 360 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 -0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 -0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 -0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 -0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 -0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 -0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 -0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 -0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 -0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 -0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 -0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 -0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 -0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 -0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 -0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 -0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 -0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 -0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 -0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 -0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 -0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 -0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 -0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 -0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 -0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 -0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 -0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 -0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 -0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 -0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 -0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 -0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 -0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 -0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 -0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 -0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 -0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 -0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 -0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 -0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 -0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 -0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 -0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 -0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 -0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 -0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 -0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 -0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 -0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 -0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 -0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 -0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 -0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 -0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 -0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 -0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 -0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 -0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 -0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 -0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 -0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 -0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 -0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 -0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 -0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 -0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 -0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 -0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 -0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 -0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 -0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 -0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 -0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 -0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 -0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 -0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 -0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 -0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 -0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 -0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 -0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 -0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 -0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 -0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 -0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 -0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 -0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 -0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 -0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 -0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 -0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 -0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484848 -0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 -0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 -0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 -0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 -0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 -0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 -0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 -0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 -0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 -0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 -0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 -0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 -0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 -0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 -0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 -0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 -0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 -0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 -0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 -0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 -0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 -0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 -0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 -0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864197 0.0864197), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481481 0.1481481), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209876 0.3209876), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518518 0.3518518), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484848), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446808), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484849 0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864198 0.0864198), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209877 0.3209877), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484849), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446809), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 Dense grid: 35729 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 12965 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 100, 22) NL pseudopotentials 0.05 Mb ( 50, 68) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 992) G-vector shells 0.00 Mb ( 259) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 100, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.05 Mb ( 68, 2, 22) Check: negative/imaginary core charge= -0.000007 0.000000 The potential is recalculated from file : ./ScAl.save/charge-density.dat Starting wfc are 28 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 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.8 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.6 secs Computing kpt #: 18 total cpu time spent up to now is 3.7 secs Computing kpt #: 19 total cpu time spent up to now is 3.8 secs Computing kpt #: 20 total cpu time spent up to now is 3.9 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.3 secs Computing kpt #: 26 total cpu time spent up to now is 4.3 secs Computing kpt #: 27 total cpu time spent up to now is 4.4 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.6 secs Computing kpt #: 31 total cpu time spent up to now is 4.7 secs Computing kpt #: 32 total cpu time spent up to now is 4.8 secs Computing kpt #: 33 total cpu time spent up to now is 4.9 secs Computing kpt #: 34 total cpu time spent up to now is 5.0 secs Computing kpt #: 35 total cpu time spent up to now is 5.0 secs Computing kpt #: 36 total cpu time spent up to now is 5.1 secs Computing kpt #: 37 total cpu time spent up to now is 5.2 secs Computing kpt #: 38 total cpu time spent up to now is 5.2 secs Computing kpt #: 39 total cpu time spent up to now is 5.3 secs Computing kpt #: 40 total cpu time spent up to now is 5.4 secs Computing kpt #: 41 total cpu time spent up to now is 5.5 secs Computing kpt #: 42 total cpu time spent up to now is 5.5 secs Computing kpt #: 43 total cpu time spent up to now is 5.6 secs Computing kpt #: 44 total cpu time spent up to now is 5.7 secs Computing kpt #: 45 total cpu time spent up to now is 5.7 secs Computing kpt #: 46 total cpu time spent up to now is 5.8 secs Computing kpt #: 47 total cpu time spent up to now is 5.9 secs Computing kpt #: 48 total cpu time spent up to now is 6.0 secs Computing kpt #: 49 total cpu time spent up to now is 6.0 secs Computing kpt #: 50 total cpu time spent up to now is 6.1 secs Computing kpt #: 51 total cpu time spent up to now is 6.2 secs Computing kpt #: 52 total cpu time spent up to now is 6.2 secs Computing kpt #: 53 total cpu time spent up to now is 6.3 secs Computing kpt #: 54 total cpu time spent up to now is 6.4 secs Computing kpt #: 55 total cpu time spent up to now is 6.5 secs Computing kpt #: 56 total cpu time spent up to now is 6.5 secs Computing kpt #: 57 total cpu time spent up to now is 6.6 secs Computing kpt #: 58 total cpu time spent up to now is 6.7 secs Computing kpt #: 59 total cpu time spent up to now is 6.8 secs Computing kpt #: 60 total cpu time spent up to now is 6.8 secs Computing kpt #: 61 total cpu time spent up to now is 6.9 secs Computing kpt #: 62 total cpu time spent up to now is 7.0 secs Computing kpt #: 63 total cpu time spent up to now is 7.1 secs Computing kpt #: 64 total cpu time spent up to now is 7.3 secs Computing kpt #: 65 total cpu time spent up to now is 7.3 secs Computing kpt #: 66 total cpu time spent up to now is 7.4 secs Computing kpt #: 67 total cpu time spent up to now is 7.5 secs Computing kpt #: 68 total cpu time spent up to now is 7.6 secs Computing kpt #: 69 total cpu time spent up to now is 7.7 secs Computing kpt #: 70 total cpu time spent up to now is 7.8 secs Computing kpt #: 71 total cpu time spent up to now is 7.9 secs Computing kpt #: 72 total cpu time spent up to now is 8.0 secs Computing kpt #: 73 total cpu time spent up to now is 8.0 secs Computing kpt #: 74 total cpu time spent up to now is 8.1 secs Computing kpt #: 75 total cpu time spent up to now is 8.2 secs Computing kpt #: 76 total cpu time spent up to now is 8.3 secs Computing kpt #: 77 total cpu time spent up to now is 8.4 secs Computing kpt #: 78 total cpu time spent up to now is 8.5 secs Computing kpt #: 79 total cpu time spent up to now is 8.6 secs Computing kpt #: 80 total cpu time spent up to now is 8.7 secs Computing kpt #: 81 total cpu time spent up to now is 8.8 secs Computing kpt #: 82 total cpu time spent up to now is 8.9 secs Computing kpt #: 83 total cpu time spent up to now is 9.0 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.2 secs Computing kpt #: 86 total cpu time spent up to now is 9.3 secs Computing kpt #: 87 total cpu time spent up to now is 9.3 secs Computing kpt #: 88 total cpu time spent up to now is 9.4 secs Computing kpt #: 89 total cpu time spent up to now is 9.5 secs Computing kpt #: 90 total cpu time spent up to now is 9.6 secs Computing kpt #: 91 total cpu time spent up to now is 9.7 secs Computing kpt #: 92 total cpu time spent up to now is 9.8 secs Computing kpt #: 93 total cpu time spent up to now is 9.9 secs Computing kpt #: 94 total cpu time spent up to now is 10.0 secs Computing kpt #: 95 total cpu time spent up to now is 10.1 secs Computing kpt #: 96 total cpu time spent up to now is 10.2 secs Computing kpt #: 97 total cpu time spent up to now is 10.3 secs Computing kpt #: 98 total cpu time spent up to now is 10.4 secs Computing kpt #: 99 total cpu time spent up to now is 10.4 secs Computing kpt #: 100 total cpu time spent up to now is 10.5 secs Computing kpt #: 101 total cpu time spent up to now is 10.6 secs Computing kpt #: 102 total cpu time spent up to now is 10.7 secs Computing kpt #: 103 total cpu time spent up to now is 10.8 secs Computing kpt #: 104 total cpu time spent up to now is 10.9 secs Computing kpt #: 105 total cpu time spent up to now is 11.0 secs Computing kpt #: 106 total cpu time spent up to now is 11.1 secs Computing kpt #: 107 total cpu time spent up to now is 11.2 secs Computing kpt #: 108 total cpu time spent up to now is 11.3 secs Computing kpt #: 109 total cpu time spent up to now is 11.3 secs Computing kpt #: 110 total cpu time spent up to now is 11.4 secs Computing kpt #: 111 total cpu time spent up to now is 11.5 secs Computing kpt #: 112 total cpu time spent up to now is 11.6 secs Computing kpt #: 113 total cpu time spent up to now is 11.7 secs Computing kpt #: 114 total cpu time spent up to now is 11.8 secs Computing kpt #: 115 total cpu time spent up to now is 11.9 secs Computing kpt #: 116 total cpu time spent up to now is 12.0 secs Computing kpt #: 117 total cpu time spent up to now is 12.1 secs Computing kpt #: 118 total cpu time spent up to now is 12.2 secs Computing kpt #: 119 total cpu time spent up to now is 12.3 secs Computing kpt #: 120 total cpu time spent up to now is 12.3 secs Computing kpt #: 121 total cpu time spent up to now is 12.4 secs Computing kpt #: 122 total cpu time spent up to now is 12.5 secs Computing kpt #: 123 total cpu time spent up to now is 12.6 secs Computing kpt #: 124 total cpu time spent up to now is 12.7 secs Computing kpt #: 125 total cpu time spent up to now is 12.8 secs Computing kpt #: 126 total cpu time spent up to now is 12.9 secs Computing kpt #: 127 total cpu time spent up to now is 13.0 secs Computing kpt #: 128 total cpu time spent up to now is 13.1 secs Computing kpt #: 129 total cpu time spent up to now is 13.2 secs Computing kpt #: 130 total cpu time spent up to now is 13.3 secs Computing kpt #: 131 total cpu time spent up to now is 13.4 secs Computing kpt #: 132 total cpu time spent up to now is 13.4 secs Computing kpt #: 133 total cpu time spent up to now is 13.5 secs Computing kpt #: 134 total cpu time spent up to now is 13.6 secs Computing kpt #: 135 total cpu time spent up to now is 13.7 secs Computing kpt #: 136 total cpu time spent up to now is 13.8 secs Computing kpt #: 137 total cpu time spent up to now is 13.9 secs Computing kpt #: 138 total cpu time spent up to now is 14.0 secs Computing kpt #: 139 total cpu time spent up to now is 14.1 secs Computing kpt #: 140 total cpu time spent up to now is 14.2 secs Computing kpt #: 141 total cpu time spent up to now is 14.3 secs Computing kpt #: 142 total cpu time spent up to now is 14.4 secs Computing kpt #: 143 total cpu time spent up to now is 14.5 secs Computing kpt #: 144 total cpu time spent up to now is 14.6 secs Computing kpt #: 145 total cpu time spent up to now is 14.7 secs Computing kpt #: 146 total cpu time spent up to now is 14.8 secs Computing kpt #: 147 total cpu time spent up to now is 14.9 secs Computing kpt #: 148 total cpu time spent up to now is 14.9 secs Computing kpt #: 149 total cpu time spent up to now is 15.0 secs Computing kpt #: 150 total cpu time spent up to now is 15.1 secs Computing kpt #: 151 total cpu time spent up to now is 15.2 secs Computing kpt #: 152 total cpu time spent up to now is 15.3 secs Computing kpt #: 153 total cpu time spent up to now is 15.4 secs Computing kpt #: 154 total cpu time spent up to now is 15.5 secs Computing kpt #: 155 total cpu time spent up to now is 15.6 secs Computing kpt #: 156 total cpu time spent up to now is 15.7 secs Computing kpt #: 157 total cpu time spent up to now is 15.9 secs Computing kpt #: 158 total cpu time spent up to now is 16.0 secs Computing kpt #: 159 total cpu time spent up to now is 16.1 secs Computing kpt #: 160 total cpu time spent up to now is 16.3 secs Computing kpt #: 161 total cpu time spent up to now is 16.4 secs Computing kpt #: 162 total cpu time spent up to now is 16.6 secs Computing kpt #: 163 total cpu time spent up to now is 16.7 secs Computing kpt #: 164 total cpu time spent up to now is 16.9 secs Computing kpt #: 165 total cpu time spent up to now is 17.0 secs Computing kpt #: 166 total cpu time spent up to now is 17.2 secs Computing kpt #: 167 total cpu time spent up to now is 17.4 secs Computing kpt #: 168 total cpu time spent up to now is 17.6 secs Computing kpt #: 169 total cpu time spent up to now is 17.8 secs Computing kpt #: 170 total cpu time spent up to now is 17.9 secs Computing kpt #: 171 total cpu time spent up to now is 18.2 secs Computing kpt #: 172 total cpu time spent up to now is 18.4 secs Computing kpt #: 173 total cpu time spent up to now is 18.6 secs Computing kpt #: 174 total cpu time spent up to now is 18.8 secs Computing kpt #: 175 total cpu time spent up to now is 19.0 secs Computing kpt #: 176 total cpu time spent up to now is 19.2 secs Computing kpt #: 177 total cpu time spent up to now is 19.5 secs Computing kpt #: 178 total cpu time spent up to now is 19.7 secs Computing kpt #: 179 total cpu time spent up to now is 19.9 secs Computing kpt #: 180 total cpu time spent up to now is 20.1 secs Computing kpt #: 181 total cpu time spent up to now is 20.3 secs Computing kpt #: 182 total cpu time spent up to now is 20.5 secs Computing kpt #: 183 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 20.9 secs Computing kpt #: 184 total cpu time spent up to now is 21.1 secs Computing kpt #: 185 total cpu time spent up to now is 21.4 secs Computing kpt #: 186 total cpu time spent up to now is 21.6 secs Computing kpt #: 187 total cpu time spent up to now is 21.7 secs Computing kpt #: 188 total cpu time spent up to now is 23.4 secs Computing kpt #: 189 total cpu time spent up to now is 23.5 secs Computing kpt #: 190 total cpu time spent up to now is 23.7 secs Computing kpt #: 191 total cpu time spent up to now is 23.8 secs Computing kpt #: 192 total cpu time spent up to now is 24.0 secs Computing kpt #: 193 total cpu time spent up to now is 24.2 secs Computing kpt #: 194 total cpu time spent up to now is 24.3 secs Computing kpt #: 195 total cpu time spent up to now is 24.5 secs Computing kpt #: 196 total cpu time spent up to now is 24.7 secs Computing kpt #: 197 total cpu time spent up to now is 24.9 secs Computing kpt #: 198 total cpu time spent up to now is 25.1 secs Computing kpt #: 199 total cpu time spent up to now is 25.2 secs Computing kpt #: 200 total cpu time spent up to now is 25.3 secs Computing kpt #: 201 total cpu time spent up to now is 25.5 secs Computing kpt #: 202 total cpu time spent up to now is 25.6 secs Computing kpt #: 203 total cpu time spent up to now is 25.8 secs Computing kpt #: 204 total cpu time spent up to now is 25.9 secs Computing kpt #: 205 total cpu time spent up to now is 26.1 secs Computing kpt #: 206 total cpu time spent up to now is 26.2 secs Computing kpt #: 207 total cpu time spent up to now is 26.3 secs Computing kpt #: 208 total cpu time spent up to now is 26.4 secs Computing kpt #: 209 total cpu time spent up to now is 26.5 secs Computing kpt #: 210 total cpu time spent up to now is 26.6 secs Computing kpt #: 211 total cpu time spent up to now is 26.7 secs Computing kpt #: 212 total cpu time spent up to now is 26.8 secs Computing kpt #: 213 total cpu time spent up to now is 26.9 secs Computing kpt #: 214 total cpu time spent up to now is 27.0 secs Computing kpt #: 215 total cpu time spent up to now is 27.1 secs Computing kpt #: 216 total cpu time spent up to now is 27.2 secs Computing kpt #: 217 total cpu time spent up to now is 27.3 secs Computing kpt #: 218 total cpu time spent up to now is 27.4 secs Computing kpt #: 219 total cpu time spent up to now is 27.5 secs Computing kpt #: 220 total cpu time spent up to now is 27.6 secs Computing kpt #: 221 total cpu time spent up to now is 27.7 secs Computing kpt #: 222 total cpu time spent up to now is 27.8 secs Computing kpt #: 223 total cpu time spent up to now is 28.0 secs Computing kpt #: 224 total cpu time spent up to now is 28.1 secs Computing kpt #: 225 total cpu time spent up to now is 28.2 secs Computing kpt #: 226 total cpu time spent up to now is 28.3 secs Computing kpt #: 227 total cpu time spent up to now is 28.4 secs Computing kpt #: 228 total cpu time spent up to now is 28.5 secs Computing kpt #: 229 total cpu time spent up to now is 28.6 secs Computing kpt #: 230 total cpu time spent up to now is 28.7 secs Computing kpt #: 231 total cpu time spent up to now is 28.8 secs Computing kpt #: 232 total cpu time spent up to now is 28.9 secs Computing kpt #: 233 total cpu time spent up to now is 29.0 secs Computing kpt #: 234 total cpu time spent up to now is 29.1 secs Computing kpt #: 235 total cpu time spent up to now is 29.2 secs Computing kpt #: 236 total cpu time spent up to now is 29.3 secs Computing kpt #: 237 total cpu time spent up to now is 29.4 secs Computing kpt #: 238 total cpu time spent up to now is 29.5 secs Computing kpt #: 239 total cpu time spent up to now is 29.6 secs Computing kpt #: 240 total cpu time spent up to now is 29.7 secs Computing kpt #: 241 total cpu time spent up to now is 29.8 secs Computing kpt #: 242 total cpu time spent up to now is 29.9 secs Computing kpt #: 243 total cpu time spent up to now is 30.0 secs Computing kpt #: 244 total cpu time spent up to now is 30.2 secs Computing kpt #: 245 total cpu time spent up to now is 30.3 secs Computing kpt #: 246 total cpu time spent up to now is 30.5 secs Computing kpt #: 247 total cpu time spent up to now is 30.7 secs Computing kpt #: 248 total cpu time spent up to now is 30.8 secs Computing kpt #: 249 total cpu time spent up to now is 30.9 secs Computing kpt #: 250 total cpu time spent up to now is 31.1 secs Computing kpt #: 251 total cpu time spent up to now is 31.3 secs Computing kpt #: 252 total cpu time spent up to now is 31.4 secs Computing kpt #: 253 total cpu time spent up to now is 31.6 secs Computing kpt #: 254 total cpu time spent up to now is 31.7 secs Computing kpt #: 255 total cpu time spent up to now is 31.9 secs Computing kpt #: 256 total cpu time spent up to now is 32.1 secs Computing kpt #: 257 total cpu time spent up to now is 32.3 secs Computing kpt #: 258 total cpu time spent up to now is 32.4 secs Computing kpt #: 259 total cpu time spent up to now is 32.6 secs Computing kpt #: 260 total cpu time spent up to now is 32.8 secs Computing kpt #: 261 total cpu time spent up to now is 32.9 secs Computing kpt #: 262 total cpu time spent up to now is 33.1 secs Computing kpt #: 263 total cpu time spent up to now is 33.2 secs Computing kpt #: 264 total cpu time spent up to now is 33.4 secs Computing kpt #: 265 total cpu time spent up to now is 33.6 secs Computing kpt #: 266 total cpu time spent up to now is 33.7 secs Computing kpt #: 267 total cpu time spent up to now is 33.9 secs Computing kpt #: 268 total cpu time spent up to now is 34.0 secs Computing kpt #: 269 total cpu time spent up to now is 34.2 secs Computing kpt #: 270 total cpu time spent up to now is 34.3 secs Computing kpt #: 271 total cpu time spent up to now is 34.4 secs Computing kpt #: 272 total cpu time spent up to now is 34.5 secs Computing kpt #: 273 total cpu time spent up to now is 34.6 secs Computing kpt #: 274 total cpu time spent up to now is 34.6 secs Computing kpt #: 275 total cpu time spent up to now is 34.7 secs Computing kpt #: 276 total cpu time spent up to now is 34.8 secs Computing kpt #: 277 total cpu time spent up to now is 34.9 secs Computing kpt #: 278 total cpu time spent up to now is 35.1 secs Computing kpt #: 279 total cpu time spent up to now is 35.2 secs Computing kpt #: 280 total cpu time spent up to now is 35.3 secs Computing kpt #: 281 total cpu time spent up to now is 35.3 secs Computing kpt #: 282 total cpu time spent up to now is 35.4 secs Computing kpt #: 283 total cpu time spent up to now is 35.5 secs Computing kpt #: 284 total cpu time spent up to now is 35.6 secs Computing kpt #: 285 total cpu time spent up to now is 35.7 secs Computing kpt #: 286 total cpu time spent up to now is 35.8 secs Computing kpt #: 287 total cpu time spent up to now is 35.9 secs Computing kpt #: 288 total cpu time spent up to now is 36.0 secs Computing kpt #: 289 total cpu time spent up to now is 36.1 secs Computing kpt #: 290 total cpu time spent up to now is 36.2 secs Computing kpt #: 291 total cpu time spent up to now is 36.2 secs Computing kpt #: 292 total cpu time spent up to now is 36.3 secs Computing kpt #: 293 total cpu time spent up to now is 36.4 secs Computing kpt #: 294 total cpu time spent up to now is 36.5 secs Computing kpt #: 295 total cpu time spent up to now is 36.6 secs Computing kpt #: 296 total cpu time spent up to now is 36.7 secs Computing kpt #: 297 total cpu time spent up to now is 36.7 secs Computing kpt #: 298 total cpu time spent up to now is 36.8 secs Computing kpt #: 299 total cpu time spent up to now is 36.9 secs Computing kpt #: 300 total cpu time spent up to now is 37.0 secs Computing kpt #: 301 total cpu time spent up to now is 37.1 secs Computing kpt #: 302 total cpu time spent up to now is 37.1 secs Computing kpt #: 303 total cpu time spent up to now is 38.2 secs Computing kpt #: 304 total cpu time spent up to now is 38.3 secs Computing kpt #: 305 total cpu time spent up to now is 38.3 secs Computing kpt #: 306 total cpu time spent up to now is 38.4 secs Computing kpt #: 307 total cpu time spent up to now is 38.5 secs Computing kpt #: 308 total cpu time spent up to now is 38.6 secs Computing kpt #: 309 total cpu time spent up to now is 38.6 secs Computing kpt #: 310 total cpu time spent up to now is 38.7 secs Computing kpt #: 311 total cpu time spent up to now is 38.8 secs Computing kpt #: 312 total cpu time spent up to now is 38.8 secs Computing kpt #: 313 total cpu time spent up to now is 38.9 secs Computing kpt #: 314 total cpu time spent up to now is 39.0 secs Computing kpt #: 315 total cpu time spent up to now is 39.1 secs Computing kpt #: 316 total cpu time spent up to now is 39.2 secs Computing kpt #: 317 total cpu time spent up to now is 39.3 secs Computing kpt #: 318 total cpu time spent up to now is 39.4 secs Computing kpt #: 319 total cpu time spent up to now is 39.5 secs Computing kpt #: 320 total cpu time spent up to now is 39.6 secs Computing kpt #: 321 total cpu time spent up to now is 39.6 secs Computing kpt #: 322 total cpu time spent up to now is 39.7 secs Computing kpt #: 323 total cpu time spent up to now is 39.8 secs Computing kpt #: 324 total cpu time spent up to now is 39.9 secs Computing kpt #: 325 total cpu time spent up to now is 40.0 secs Computing kpt #: 326 total cpu time spent up to now is 40.1 secs Computing kpt #: 327 total cpu time spent up to now is 40.2 secs Computing kpt #: 328 total cpu time spent up to now is 40.3 secs Computing kpt #: 329 total cpu time spent up to now is 40.4 secs Computing kpt #: 330 total cpu time spent up to now is 40.5 secs Computing kpt #: 331 total cpu time spent up to now is 40.6 secs Computing kpt #: 332 total cpu time spent up to now is 40.7 secs Computing kpt #: 333 total cpu time spent up to now is 40.8 secs Computing kpt #: 334 total cpu time spent up to now is 40.9 secs Computing kpt #: 335 total cpu time spent up to now is 41.0 secs Computing kpt #: 336 total cpu time spent up to now is 41.2 secs Computing kpt #: 337 total cpu time spent up to now is 41.3 secs Computing kpt #: 338 total cpu time spent up to now is 41.5 secs Computing kpt #: 339 total cpu time spent up to now is 41.6 secs Computing kpt #: 340 total cpu time spent up to now is 41.8 secs Computing kpt #: 341 total cpu time spent up to now is 41.9 secs Computing kpt #: 342 total cpu time spent up to now is 42.0 secs Computing kpt #: 343 total cpu time spent up to now is 42.1 secs Computing kpt #: 344 total cpu time spent up to now is 42.7 secs Computing kpt #: 345 total cpu time spent up to now is 42.8 secs Computing kpt #: 346 total cpu time spent up to now is 43.0 secs Computing kpt #: 347 total cpu time spent up to now is 43.1 secs Computing kpt #: 348 total cpu time spent up to now is 43.2 secs Computing kpt #: 349 total cpu time spent up to now is 43.4 secs Computing kpt #: 350 total cpu time spent up to now is 43.5 secs Computing kpt #: 351 total cpu time spent up to now is 43.7 secs Computing kpt #: 352 total cpu time spent up to now is 43.8 secs Computing kpt #: 353 total cpu time spent up to now is 44.0 secs Computing kpt #: 354 total cpu time spent up to now is 44.1 secs Computing kpt #: 355 total cpu time spent up to now is 44.3 secs Computing kpt #: 356 total cpu time spent up to now is 44.4 secs Computing kpt #: 357 total cpu time spent up to now is 44.5 secs Computing kpt #: 358 total cpu time spent up to now is 44.7 secs Computing kpt #: 359 total cpu time spent up to now is 44.9 secs Computing kpt #: 360 total cpu time spent up to now is 45.0 secs ethr = 7.14E-08, avg # of iterations = 19.8 total cpu time spent up to now is 45.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -40.0686 -40.0686 -18.9865 -18.9865 -18.4789 -18.4789 -18.4789 -18.4789 1.0203 1.0203 8.8100 8.8100 8.8100 8.8100 12.1014 12.1014 12.1014 12.1014 12.1221 12.1221 13.0313 13.0313 k = 0.0000 0.0106-0.0000 ( 1595 PWs) bands (ev): -40.0686 -40.0686 -18.9866 -18.9866 -18.4791 -18.4791 -18.4789 -18.4789 1.0219 1.0219 8.8082 8.8082 8.8107 8.8107 12.0938 12.0938 12.0984 12.0984 12.1179 12.1179 13.0346 13.0346 k = 0.0000 0.0213-0.0000 ( 1599 PWs) bands (ev): -40.0685 -40.0685 -18.9868 -18.9868 -18.4795 -18.4795 -18.4789 -18.4789 1.0266 1.0266 8.8034 8.8034 8.8130 8.8130 12.0720 12.0720 12.0829 12.0829 12.1128 12.1128 13.0346 13.0346 k = 0.0000 0.0319-0.0000 ( 1607 PWs) bands (ev): -40.0684 -40.0684 -18.9871 -18.9871 -18.4801 -18.4801 -18.4788 -18.4788 1.0346 1.0346 8.7954 8.7954 8.8170 8.8170 12.0379 12.0379 12.0514 12.0514 12.1119 12.1119 13.0167 13.0167 k = 0.0000 0.0426-0.0000 ( 1607 PWs) bands (ev): -40.0683 -40.0683 -18.9875 -18.9875 -18.4810 -18.4810 -18.4787 -18.4787 1.0457 1.0457 8.7840 8.7840 8.8227 8.8227 11.9942 11.9942 12.0090 12.0090 12.1129 12.1129 12.9842 12.9842 k = 0.0000 0.0532-0.0000 ( 1607 PWs) bands (ev): -40.0682 -40.0682 -18.9879 -18.9879 -18.4821 -18.4821 -18.4786 -18.4786 1.0601 1.0601 8.7691 8.7691 8.8300 8.8300 11.9431 11.9431 11.9588 11.9588 12.1147 12.1147 12.9421 12.9421 k = 0.0000 0.0638-0.0000 ( 1607 PWs) bands (ev): -40.0680 -40.0680 -18.9885 -18.9885 -18.4834 -18.4834 -18.4784 -18.4784 1.0775 1.0775 8.7502 8.7502 8.8389 8.8389 11.8868 11.8868 11.9032 11.9032 12.1171 12.1171 12.8930 12.8930 k = 0.0000 0.0745-0.0000 ( 1607 PWs) bands (ev): -40.0678 -40.0678 -18.9891 -18.9891 -18.4849 -18.4849 -18.4782 -18.4782 1.0981 1.0981 8.7272 8.7272 8.8494 8.8494 11.8269 11.8269 11.8438 11.8438 12.1200 12.1200 12.8389 12.8389 k = 0.0000 0.0851-0.0000 ( 1611 PWs) bands (ev): -40.0676 -40.0676 -18.9899 -18.9899 -18.4867 -18.4867 -18.4779 -18.4779 1.1219 1.1219 8.6996 8.6996 8.8614 8.8614 11.7646 11.7646 11.7818 11.7818 12.1234 12.1234 12.7816 12.7816 k = 0.0000 0.0957-0.0000 ( 1615 PWs) bands (ev): -40.0674 -40.0674 -18.9907 -18.9907 -18.4887 -18.4887 -18.4777 -18.4777 1.1488 1.1488 8.6671 8.6671 8.8749 8.8749 11.7007 11.7007 11.7182 11.7182 12.1272 12.1272 12.7228 12.7228 k = 0.0000 0.1064-0.0000 ( 1623 PWs) bands (ev): -40.0671 -40.0671 -18.9917 -18.9917 -18.4909 -18.4909 -18.4774 -18.4774 1.1788 1.1788 8.6295 8.6295 8.8899 8.8899 11.6360 11.6360 11.6536 11.6536 12.1314 12.1314 12.6642 12.6642 k = 0.0000 0.1170-0.0000 ( 1623 PWs) bands (ev): -40.0668 -40.0668 -18.9928 -18.9928 -18.4932 -18.4932 -18.4770 -18.4770 1.2118 1.2118 8.5863 8.5863 8.9064 8.9064 11.5710 11.5710 11.5887 11.5887 12.1360 12.1360 12.6072 12.6072 k = 0.0000 0.1277-0.0000 ( 1619 PWs) bands (ev): -40.0665 -40.0665 -18.9939 -18.9939 -18.4957 -18.4957 -18.4767 -18.4767 1.2479 1.2479 8.5372 8.5372 8.9244 8.9244 11.5060 11.5060 11.5238 11.5238 12.1410 12.1410 12.5532 12.5532 k = 0.0000 0.1383-0.0000 ( 1615 PWs) bands (ev): -40.0662 -40.0662 -18.9951 -18.9951 -18.4982 -18.4982 -18.4763 -18.4763 1.2871 1.2871 8.4821 8.4821 8.9436 8.9436 11.4415 11.4415 11.4592 11.4592 12.1464 12.1464 12.5032 12.5032 k = 0.0000 0.1489-0.0000 ( 1615 PWs) bands (ev): -40.0658 -40.0658 -18.9964 -18.9964 -18.5010 -18.5010 -18.4759 -18.4759 1.3293 1.3293 8.4205 8.4205 8.9642 8.9642 11.3775 11.3775 11.3952 11.3952 12.1520 12.1520 12.4583 12.4583 k = 0.0000 0.1596-0.0000 ( 1615 PWs) bands (ev): -40.0654 -40.0654 -18.9978 -18.9978 -18.5038 -18.5038 -18.4755 -18.4755 1.3744 1.3744 8.3523 8.3523 8.9861 8.9861 11.3144 11.3144 11.3320 11.3320 12.1580 12.1580 12.4192 12.4192 k = 0.0000 0.1702-0.0000 ( 1615 PWs) bands (ev): -40.0651 -40.0651 -18.9993 -18.9993 -18.5068 -18.5068 -18.4750 -18.4750 1.4226 1.4226 8.2777 8.2777 9.0092 9.0092 11.2523 11.2523 11.2698 11.2698 12.1642 12.1642 12.3864 12.3864 k = 0.0000 0.1809-0.0000 ( 1623 PWs) bands (ev): -40.0646 -40.0646 -19.0009 -19.0009 -18.5099 -18.5099 -18.4746 -18.4746 1.4736 1.4736 8.1966 8.1966 9.0334 9.0334 11.1913 11.1913 11.2086 11.2086 12.1707 12.1707 12.3605 12.3605 k = 0.0000 0.1915-0.0000 ( 1623 PWs) bands (ev): -40.0642 -40.0642 -19.0026 -19.0026 -18.5129 -18.5129 -18.4741 -18.4741 1.5275 1.5275 8.1093 8.1093 9.0587 9.0587 11.1315 11.1315 11.1487 11.1487 12.1774 12.1774 12.3415 12.3415 k = 0.0000 0.2021-0.0000 ( 1615 PWs) bands (ev): -40.0638 -40.0638 -19.0043 -19.0043 -18.5160 -18.5160 -18.4736 -18.4736 1.5843 1.5843 8.0161 8.0161 9.0851 9.0851 11.0731 11.0731 11.0902 11.0902 12.1844 12.1844 12.3297 12.3297 k = 0.0000 0.2128-0.0000 ( 1611 PWs) bands (ev): -40.0634 -40.0634 -19.0060 -19.0060 -18.5192 -18.5192 -18.4731 -18.4731 1.6439 1.6439 7.9172 7.9172 9.1123 9.1123 11.0162 11.0162 11.0330 11.0330 12.1914 12.1914 12.3248 12.3248 k = 0.0000 0.2234-0.0000 ( 1611 PWs) bands (ev): -40.0629 -40.0629 -19.0079 -19.0079 -18.5224 -18.5224 -18.4726 -18.4726 1.7062 1.7062 7.8129 7.8129 9.1404 9.1404 10.9608 10.9608 10.9774 10.9774 12.1987 12.1987 12.3267 12.3267 k = 0.0000 0.2340-0.0000 ( 1611 PWs) bands (ev): -40.0625 -40.0625 -19.0098 -19.0098 -18.5255 -18.5255 -18.4721 -18.4721 1.7713 1.7713 7.7037 7.7037 9.1692 9.1692 10.9069 10.9069 10.9234 10.9234 12.2060 12.2060 12.3352 12.3352 k = 0.0000 0.2447-0.0000 ( 1611 PWs) bands (ev): -40.0620 -40.0620 -19.0118 -19.0118 -18.5287 -18.5287 -18.4716 -18.4716 1.8390 1.8390 7.5901 7.5901 9.1987 9.1987 10.8548 10.8548 10.8710 10.8710 12.2134 12.2134 12.3498 12.3498 k = 0.0000 0.2553-0.0000 ( 1611 PWs) bands (ev): -40.0616 -40.0616 -19.0137 -19.0137 -18.5318 -18.5318 -18.4711 -18.4711 1.9094 1.9094 7.4726 7.4726 9.2287 9.2287 10.8043 10.8043 10.8204 10.8204 12.2208 12.2208 12.3702 12.3702 k = 0.0000 0.2660-0.0000 ( 1619 PWs) bands (ev): -40.0611 -40.0611 -19.0158 -19.0158 -18.5349 -18.5349 -18.4706 -18.4706 1.9823 1.9823 7.3516 7.3516 9.2591 9.2591 10.7556 10.7556 10.7714 10.7714 12.2282 12.2282 12.3957 12.3957 k = 0.0000 0.2766-0.0000 ( 1619 PWs) bands (ev): -40.0607 -40.0607 -19.0179 -19.0179 -18.5380 -18.5380 -18.4701 -18.4701 2.0578 2.0578 7.2276 7.2276 9.2899 9.2899 10.7087 10.7087 10.7244 10.7244 12.2356 12.2356 12.4261 12.4261 k = 0.0000 0.2872-0.0000 ( 1618 PWs) bands (ev): -40.0602 -40.0602 -19.0199 -19.0199 -18.5409 -18.5409 -18.4696 -18.4696 2.1356 2.1356 7.1013 7.1013 9.3206 9.3206 10.6638 10.6638 10.6793 10.6793 12.2430 12.2430 12.4606 12.4606 k = 0.0000 0.2979-0.0000 ( 1622 PWs) bands (ev): -40.0598 -40.0598 -19.0220 -19.0220 -18.5438 -18.5438 -18.4691 -18.4691 2.2159 2.2159 6.9728 6.9728 9.3515 9.3515 10.6208 10.6208 10.6361 10.6361 12.2502 12.2502 12.4988 12.4988 k = 0.0000 0.3085-0.0000 ( 1622 PWs) bands (ev): -40.0593 -40.0593 -19.0240 -19.0240 -18.5465 -18.5465 -18.4686 -18.4686 2.2984 2.2984 6.8427 6.8427 9.3823 9.3823 10.5797 10.5797 10.5949 10.5949 12.2573 12.2573 12.5400 12.5400 k = 0.0000 0.3191-0.0000 ( 1622 PWs) bands (ev): -40.0589 -40.0589 -19.0261 -19.0261 -18.5492 -18.5492 -18.4681 -18.4681 2.3830 2.3830 6.7114 6.7114 9.4129 9.4129 10.5407 10.5407 10.5556 10.5556 12.2643 12.2643 12.5838 12.5838 k = 0.0000 0.3298-0.0000 ( 1614 PWs) bands (ev): -40.0585 -40.0585 -19.0280 -19.0280 -18.5517 -18.5517 -18.4677 -18.4677 2.4698 2.4698 6.5795 6.5795 9.4430 9.4430 10.5037 10.5037 10.5185 10.5185 12.2711 12.2711 12.6295 12.6295 k = 0.0000 0.3404-0.0000 ( 1614 PWs) bands (ev): -40.0581 -40.0581 -19.0300 -19.0300 -18.5541 -18.5541 -18.4672 -18.4672 2.5584 2.5584 6.4471 6.4471 9.4725 9.4725 10.4688 10.4688 10.4834 10.4834 12.2776 12.2776 12.6766 12.6766 k = 0.0000 0.3511-0.0000 ( 1614 PWs) bands (ev): -40.0578 -40.0578 -19.0318 -19.0318 -18.5564 -18.5564 -18.4668 -18.4668 2.6489 2.6489 6.3148 6.3148 9.5013 9.5013 10.4360 10.4360 10.4505 10.4505 12.2839 12.2839 12.7245 12.7245 k = 0.0000 0.3617-0.0000 ( 1606 PWs) bands (ev): -40.0574 -40.0574 -19.0336 -19.0336 -18.5585 -18.5585 -18.4663 -18.4663 2.7409 2.7409 6.1829 6.1829 9.5292 9.5292 10.4054 10.4054 10.4197 10.4197 12.2899 12.2899 12.7725 12.7725 k = 0.0000 0.3723-0.0000 ( 1610 PWs) bands (ev): -40.0571 -40.0571 -19.0354 -19.0354 -18.5605 -18.5605 -18.4660 -18.4660 2.8343 2.8343 6.0519 6.0519 9.5559 9.5559 10.3769 10.3769 10.3910 10.3910 12.2956 12.2956 12.8201 12.8201 k = 0.0000 0.3830-0.0000 ( 1610 PWs) bands (ev): -40.0567 -40.0567 -19.0371 -19.0371 -18.5624 -18.5624 -18.4656 -18.4656 2.9288 2.9288 5.9223 5.9223 9.5813 9.5813 10.3505 10.3505 10.3646 10.3646 12.3009 12.3009 12.8667 12.8667 k = 0.0000 0.3936-0.0000 ( 1610 PWs) bands (ev): -40.0564 -40.0564 -19.0386 -19.0386 -18.5641 -18.5641 -18.4653 -18.4653 3.0240 3.0240 5.7945 5.7945 9.6053 9.6053 10.3264 10.3264 10.3404 10.3404 12.3059 12.3059 12.9118 12.9118 k = 0.0000 0.4043-0.0000 ( 1618 PWs) bands (ev): -40.0562 -40.0562 -19.0401 -19.0401 -18.5657 -18.5657 -18.4650 -18.4650 3.1194 3.1194 5.6693 5.6693 9.6275 9.6275 10.3045 10.3045 10.3183 10.3183 12.3105 12.3105 12.9546 12.9546 k = 0.0000 0.4149-0.0000 ( 1618 PWs) bands (ev): -40.0559 -40.0559 -19.0414 -19.0414 -18.5671 -18.5671 -18.4647 -18.4647 3.2143 3.2143 5.5473 5.5473 9.6480 9.6480 10.2849 10.2849 10.2986 10.2986 12.3146 12.3146 12.9948 12.9948 k = 0.0000 0.4255-0.0000 ( 1622 PWs) bands (ev): -40.0557 -40.0557 -19.0426 -19.0426 -18.5683 -18.5683 -18.4645 -18.4645 3.3080 3.3080 5.4296 5.4296 9.6665 9.6665 10.2675 10.2675 10.2812 10.2812 12.3183 12.3183 13.0317 13.0317 k = 0.0000 0.4362-0.0000 ( 1622 PWs) bands (ev): -40.0555 -40.0555 -19.0436 -19.0436 -18.5694 -18.5694 -18.4643 -18.4643 3.3991 3.3991 5.3174 5.3174 9.6829 9.6829 10.2524 10.2524 10.2660 10.2660 12.3216 12.3216 13.0648 13.0648 k = 0.0000 0.4468-0.0000 ( 1630 PWs) bands (ev): -40.0554 -40.0554 -19.0446 -19.0446 -18.5704 -18.5704 -18.4641 -18.4641 3.4859 3.4859 5.2126 5.2126 9.6970 9.6970 10.2396 10.2396 10.2531 10.2531 12.3244 12.3244 13.0937 13.0937 k = 0.0000 0.4574-0.0000 ( 1622 PWs) bands (ev): -40.0552 -40.0552 -19.0453 -19.0453 -18.5711 -18.5711 -18.4639 -18.4639 3.5661 3.5661 5.1176 5.1176 9.7088 9.7088 10.2292 10.2292 10.2427 10.2427 12.3267 12.3267 13.1180 13.1180 k = 0.0000 0.4681-0.0000 ( 1622 PWs) bands (ev): -40.0551 -40.0551 -19.0459 -19.0459 -18.5717 -18.5717 -18.4638 -18.4638 3.6363 3.6363 5.0360 5.0360 9.7180 9.7180 10.2210 10.2210 10.2345 10.2345 12.3285 12.3285 13.1372 13.1372 k = 0.0000 0.4787-0.0000 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0463 -19.0463 -18.5721 -18.5721 -18.4637 -18.4637 3.6920 3.6920 4.9720 4.9720 9.7247 9.7247 10.2152 10.2152 10.2286 10.2286 12.3298 12.3298 13.1512 13.1512 k = 0.0000 0.4894-0.0000 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0465 -19.0465 -18.5724 -18.5724 -18.4637 -18.4637 3.7284 3.7284 4.9307 4.9307 9.7287 9.7287 10.2117 10.2117 10.2251 10.2251 12.3306 12.3306 13.1597 13.1597 k = 0.0000 0.5000-0.0000 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0466 -19.0466 -18.5724 -18.5724 -18.4636 -18.4636 3.7411 3.7411 4.9163 4.9163 9.7301 9.7301 10.2106 10.2106 10.2240 10.2240 12.3308 12.3308 13.1625 13.1625 k = 0.0000 0.5000-0.0000 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0466 -19.0466 -18.5724 -18.5724 -18.4636 -18.4636 3.7411 3.7411 4.9163 4.9163 9.7301 9.7301 10.2106 10.2106 10.2240 10.2240 12.3308 12.3308 13.1625 13.1625 k = 0.0106 0.5000-0.0000 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0467 -19.0467 -18.5725 -18.5725 -18.4637 -18.4637 3.7418 3.7418 4.9180 4.9180 9.7306 9.7306 10.2088 10.2088 10.2229 10.2229 12.3287 12.3287 13.1624 13.1624 k = 0.0213 0.5000-0.0000 ( 1626 PWs) bands (ev): -40.0549 -40.0549 -19.0467 -19.0467 -18.5726 -18.5726 -18.4640 -18.4640 3.7442 3.7442 4.9230 4.9230 9.7321 9.7321 10.2009 10.2009 10.2223 10.2223 12.3222 12.3222 13.1621 13.1621 k = 0.0319 0.5000-0.0000 ( 1630 PWs) bands (ev): -40.0548 -40.0548 -19.0469 -19.0469 -18.5727 -18.5727 -18.4644 -18.4644 3.7481 3.7481 4.9315 4.9315 9.7347 9.7347 10.1846 10.1846 10.2245 10.2245 12.3115 12.3115 13.1615 13.1615 k = 0.0426 0.5000-0.0000 ( 1634 PWs) bands (ev): -40.0547 -40.0547 -19.0471 -19.0471 -18.5730 -18.5730 -18.4650 -18.4650 3.7536 3.7536 4.9432 4.9432 9.7383 9.7383 10.1609 10.1609 10.2287 10.2287 12.2967 12.2967 13.1607 13.1607 k = 0.0532 0.5000-0.0000 ( 1630 PWs) bands (ev): -40.0546 -40.0546 -19.0473 -19.0473 -18.5732 -18.5732 -18.4657 -18.4657 3.7606 3.7606 4.9584 4.9584 9.7430 9.7430 10.1304 10.1304 10.2346 10.2346 12.2780 12.2780 13.1597 13.1597 k = 0.0638 0.5000-0.0000 ( 1622 PWs) bands (ev): -40.0545 -40.0545 -19.0475 -19.0475 -18.5735 -18.5735 -18.4665 -18.4665 3.7692 3.7692 4.9768 4.9768 9.7485 9.7485 10.0938 10.0938 10.2419 10.2419 12.2556 12.2556 13.1584 13.1584 k = 0.0745 0.5000-0.0000 ( 1618 PWs) bands (ev): -40.0543 -40.0543 -19.0478 -19.0478 -18.5739 -18.5739 -18.4675 -18.4675 3.7793 3.7793 4.9986 4.9986 9.7546 9.7546 10.0511 10.0511 10.2506 10.2506 12.2297 12.2297 13.1568 13.1568 k = 0.0851 0.5000-0.0000 ( 1622 PWs) bands (ev): -40.0541 -40.0541 -19.0482 -19.0482 -18.5744 -18.5744 -18.4686 -18.4686 3.7909 3.7909 5.0236 5.0236 9.7614 9.7614 10.0028 10.0028 10.2605 10.2605 12.2005 12.2005 13.1550 13.1550 k = 0.0957 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0538 -40.0538 -19.0486 -19.0486 -18.5749 -18.5749 -18.4698 -18.4698 3.8041 3.8041 5.0520 5.0520 9.7687 9.7687 9.9495 9.9495 10.2718 10.2718 12.1683 12.1683 13.1528 13.1528 k = 0.1064 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0536 -40.0536 -19.0490 -19.0490 -18.5755 -18.5755 -18.4711 -18.4711 3.8187 3.8187 5.0835 5.0835 9.7763 9.7763 9.8914 9.8914 10.2843 10.2843 12.1335 12.1335 13.1503 13.1503 k = 0.1170 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0533 -40.0533 -19.0495 -19.0495 -18.5762 -18.5762 -18.4725 -18.4725 3.8348 3.8348 5.1182 5.1182 9.7840 9.7840 9.8293 9.8293 10.2980 10.2980 12.0964 12.0964 13.1474 13.1474 k = 0.1277 0.5000-0.0000 ( 1612 PWs) bands (ev): -40.0530 -40.0530 -19.0501 -19.0501 -18.5770 -18.5770 -18.4739 -18.4739 3.8523 3.8523 5.1561 5.1561 9.7619 9.7619 9.7930 9.7930 10.3129 10.3129 12.0571 12.0571 13.1441 13.1441 k = 0.1383 0.5000-0.0000 ( 1616 PWs) bands (ev): -40.0527 -40.0527 -19.0507 -19.0507 -18.5779 -18.5779 -18.4753 -18.4753 3.8712 3.8712 5.1970 5.1970 9.6924 9.6924 9.8002 9.8002 10.3288 10.3288 12.0161 12.0161 13.1405 13.1405 k = 0.1489 0.5000-0.0000 ( 1612 PWs) bands (ev): -40.0523 -40.0523 -19.0514 -19.0514 -18.5789 -18.5789 -18.4768 -18.4768 3.8915 3.8915 5.2410 5.2410 9.6196 9.6196 9.8074 9.8074 10.3459 10.3459 11.9736 11.9736 13.1364 13.1364 k = 0.1596 0.5000-0.0000 ( 1612 PWs) bands (ev): -40.0520 -40.0520 -19.0521 -19.0521 -18.5800 -18.5800 -18.4783 -18.4783 3.9131 3.9131 5.2881 5.2881 9.5440 9.5440 9.8139 9.8139 10.3641 10.3641 11.9299 11.9299 13.1318 13.1318 k = 0.1702 0.5000-0.0000 ( 1618 PWs) bands (ev): -40.0516 -40.0516 -19.0529 -19.0529 -18.5812 -18.5812 -18.4798 -18.4798 3.9360 3.9360 5.3380 5.3380 9.4661 9.4661 9.8193 9.8193 10.3832 10.3832 11.8853 11.8853 13.1268 13.1268 k = 0.1809 0.5000-0.0000 ( 1618 PWs) bands (ev): -40.0512 -40.0512 -19.0537 -19.0537 -18.5825 -18.5825 -18.4813 -18.4813 3.9602 3.9602 5.3909 5.3909 9.3862 9.3862 9.8234 9.8234 10.4033 10.4033 11.8400 11.8400 13.1213 13.1213 k = 0.1915 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0508 -40.0508 -19.0546 -19.0546 -18.5839 -18.5839 -18.4826 -18.4826 3.9857 3.9857 5.4467 5.4467 9.3047 9.3047 9.8261 9.8261 10.4242 10.4242 11.7943 11.7943 13.1154 13.1154 k = 0.2021 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0504 -40.0504 -19.0555 -19.0555 -18.5854 -18.5854 -18.4840 -18.4840 4.0123 4.0123 5.5052 5.5052 9.2220 9.2220 9.8267 9.8267 10.4459 10.4459 11.7484 11.7484 13.1090 13.1090 k = 0.2128 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0499 -40.0499 -19.0564 -19.0564 -18.5870 -18.5870 -18.4853 -18.4853 4.0400 4.0400 5.5663 5.5663 9.1383 9.1383 9.8249 9.8249 10.4683 10.4683 11.7025 11.7025 13.1022 13.1022 k = 0.2234 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0495 -40.0495 -19.0574 -19.0574 -18.5886 -18.5886 -18.4865 -18.4865 4.0687 4.0687 5.6302 5.6302 9.0540 9.0540 9.8205 9.8205 10.4914 10.4914 11.6569 11.6569 13.0951 13.0951 k = 0.2340 0.5000-0.0000 ( 1618 PWs) bands (ev): -40.0491 -40.0491 -19.0585 -19.0585 -18.5904 -18.5904 -18.4877 -18.4877 4.0984 4.0984 5.6966 5.6966 8.9694 8.9694 9.8129 9.8129 10.5150 10.5150 11.6117 11.6117 13.0877 13.0877 k = 0.2447 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0486 -40.0486 -19.0596 -19.0596 -18.5923 -18.5923 -18.4887 -18.4887 4.1290 4.1290 5.7654 5.7654 8.8847 8.8847 9.8019 9.8019 10.5392 10.5392 11.5671 11.5671 13.0802 13.0802 k = 0.2553 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0482 -40.0482 -19.0607 -19.0607 -18.5942 -18.5942 -18.4897 -18.4897 4.1604 4.1604 5.8366 5.8366 8.8003 8.8003 9.7872 9.7872 10.5638 10.5638 11.5233 11.5233 13.0726 13.0726 k = 0.2660 0.5000-0.0000 ( 1618 PWs) bands (ev): -40.0478 -40.0478 -19.0618 -19.0618 -18.5961 -18.5961 -18.4906 -18.4906 4.1926 4.1926 5.9102 5.9102 8.7163 8.7163 9.7684 9.7684 10.5886 10.5886 11.4805 11.4805 13.0650 13.0650 k = 0.2766 0.5000-0.0000 ( 1612 PWs) bands (ev): -40.0473 -40.0473 -19.0629 -19.0629 -18.5980 -18.5980 -18.4913 -18.4913 4.2253 4.2253 5.9859 5.9859 8.6332 8.6332 9.7453 9.7453 10.6137 10.6137 11.4387 11.4387 13.0577 13.0577 k = 0.2872 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0469 -40.0469 -19.0641 -19.0641 -18.6000 -18.6000 -18.4920 -18.4920 4.2586 4.2586 6.0637 6.0637 8.5511 8.5511 9.7175 9.7175 10.6388 10.6388 11.3981 11.3981 13.0508 13.0508 k = 0.2979 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0465 -40.0465 -19.0653 -19.0653 -18.6020 -18.6020 -18.4927 -18.4927 4.2923 4.2923 6.1434 6.1434 8.4703 8.4703 9.6849 9.6849 10.6639 10.6639 11.3588 11.3588 13.0445 13.0445 k = 0.3085 0.5000-0.0000 ( 1606 PWs) bands (ev): -40.0461 -40.0461 -19.0664 -19.0664 -18.6039 -18.6039 -18.4932 -18.4932 4.3262 4.3262 6.2250 6.2250 8.3911 8.3911 9.6475 9.6475 10.6889 10.6889 11.3209 11.3209 13.0388 13.0388 k = 0.3191 0.5000-0.0000 ( 1606 PWs) bands (ev): -40.0457 -40.0457 -19.0676 -19.0676 -18.6059 -18.6059 -18.4937 -18.4937 4.3602 4.3602 6.3082 6.3082 8.3136 8.3136 9.6051 9.6051 10.7136 10.7136 11.2846 11.2846 13.0340 13.0340 k = 0.3298 0.5000-0.0000 ( 1602 PWs) bands (ev): -40.0453 -40.0453 -19.0688 -19.0688 -18.6078 -18.6078 -18.4941 -18.4941 4.3942 4.3942 6.3930 6.3930 8.2383 8.2383 9.5578 9.5578 10.7379 10.7379 11.2499 11.2499 13.0302 13.0302 k = 0.3404 0.5000-0.0000 ( 1602 PWs) bands (ev): -40.0449 -40.0449 -19.0699 -19.0699 -18.6097 -18.6097 -18.4944 -18.4944 4.4280 4.4280 6.4791 6.4791 8.1653 8.1653 9.5058 9.5058 10.7617 10.7617 11.2169 11.2169 13.0273 13.0273 k = 0.3511 0.5000-0.0000 ( 1610 PWs) bands (ev): -40.0445 -40.0445 -19.0711 -19.0711 -18.6115 -18.6115 -18.4948 -18.4948 4.4612 4.4612 6.5662 6.5662 8.0948 8.0948 9.4492 9.4492 10.7847 10.7847 11.1857 11.1857 13.0255 13.0255 k = 0.3617 0.5000-0.0000 ( 1606 PWs) bands (ev): -40.0442 -40.0442 -19.0721 -19.0721 -18.6132 -18.6132 -18.4950 -18.4950 4.4939 4.4939 6.6543 6.6543 8.0274 8.0274 9.3885 9.3885 10.8070 10.8070 11.1564 11.1564 13.0247 13.0247 k = 0.3723 0.5000-0.0000 ( 1614 PWs) bands (ev): -40.0439 -40.0439 -19.0732 -19.0732 -18.6149 -18.6149 -18.4952 -18.4952 4.5256 4.5256 6.7430 6.7430 7.9631 7.9631 9.3240 9.3240 10.8284 10.8284 11.1289 11.1289 13.0249 13.0249 k = 0.3830 0.5000-0.0000 ( 1612 PWs) bands (ev): -40.0436 -40.0436 -19.0742 -19.0742 -18.6164 -18.6164 -18.4954 -18.4954 4.5563 4.5563 6.8319 6.8319 7.9023 7.9023 9.2563 9.2563 10.8486 10.8486 11.1035 11.1035 13.0260 13.0260 k = 0.3936 0.5000-0.0000 ( 1616 PWs) bands (ev): -40.0433 -40.0433 -19.0752 -19.0752 -18.6179 -18.6179 -18.4956 -18.4956 4.5857 4.5857 6.9207 6.9207 7.8453 7.8453 9.1858 9.1858 10.8677 10.8677 11.0801 11.0801 13.0278 13.0278 k = 0.4043 0.5000-0.0000 ( 1616 PWs) bands (ev): -40.0430 -40.0430 -19.0761 -19.0761 -18.6192 -18.6192 -18.4957 -18.4957 4.6135 4.6135 7.0087 7.0087 7.7924 7.7924 9.1135 9.1135 10.8854 10.8854 11.0589 11.0589 13.0301 13.0301 k = 0.4149 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0428 -40.0428 -19.0769 -19.0769 -18.6204 -18.6204 -18.4958 -18.4958 4.6392 4.6392 7.0953 7.0953 7.7439 7.7439 9.0402 9.0402 10.9015 10.9015 11.0397 11.0397 13.0329 13.0329 k = 0.4255 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0426 -40.0426 -19.0776 -19.0776 -18.6215 -18.6215 -18.4959 -18.4959 4.6629 4.6629 7.1797 7.1797 7.7003 7.7003 8.9669 8.9669 10.9161 10.9161 11.0228 11.0228 13.0358 13.0358 k = 0.4362 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0424 -40.0424 -19.0783 -19.0783 -18.6224 -18.6224 -18.4959 -18.4959 4.6841 4.6841 7.2606 7.2606 7.6617 7.6617 8.8952 8.8952 10.9290 10.9290 11.0081 11.0081 13.0389 13.0389 k = 0.4468 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0422 -40.0422 -19.0788 -19.0788 -18.6232 -18.6232 -18.4960 -18.4960 4.7025 4.7025 7.3365 7.3365 7.6285 7.6285 8.8266 8.8266 10.9400 10.9400 10.9957 10.9957 13.0417 13.0417 k = 0.4574 0.5000-0.0000 ( 1624 PWs) bands (ev): -40.0421 -40.0421 -19.0793 -19.0793 -18.6239 -18.6239 -18.4960 -18.4960 4.7180 4.7180 7.4052 7.4052 7.6011 7.6011 8.7636 8.7636 10.9490 10.9490 10.9857 10.9857 13.0443 13.0443 k = 0.4681 0.5000-0.0000 ( 1628 PWs) bands (ev): -40.0420 -40.0420 -19.0797 -19.0797 -18.6244 -18.6244 -18.4960 -18.4960 4.7303 4.7303 7.4639 7.4639 7.5797 7.5797 8.7089 8.7089 10.9557 10.9557 10.9782 10.9782 13.0465 13.0465 k = 0.4787 0.5000-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0800 -19.0800 -18.6248 -18.6248 -18.4961 -18.4961 4.7392 4.7392 7.5089 7.5089 7.5651 7.5651 8.6658 8.6658 10.9597 10.9597 10.9736 10.9736 13.0481 13.0481 k = 0.4894 0.5000-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0801 -19.0801 -18.6250 -18.6250 -18.4961 -18.4961 4.7446 4.7446 7.5348 7.5348 7.5593 7.5593 8.6381 8.6381 10.9611 10.9611 10.9720 10.9720 13.0491 13.0491 k = 0.5000 0.5000-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0802 -19.0802 -18.6251 -18.6251 -18.4961 -18.4961 4.7465 4.7465 7.5402 7.5402 7.5609 7.5609 8.6285 8.6285 10.9611 10.9611 10.9718 10.9718 13.0495 13.0495 k = 0.5000 0.5000-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0802 -19.0802 -18.6251 -18.6251 -18.4961 -18.4961 4.7465 4.7465 7.5402 7.5402 7.5609 7.5609 8.6285 8.6285 10.9611 10.9611 10.9718 10.9718 13.0495 13.0495 k = 0.4924 0.4924-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0801 -19.0801 -18.6250 -18.6250 -18.4961 -18.4961 4.7446 4.7446 7.5359 7.5359 7.5580 7.5580 8.6382 8.6382 10.9612 10.9612 10.9719 10.9719 13.0491 13.0491 k = 0.4848 0.4848-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0799 -19.0799 -18.6248 -18.6248 -18.4961 -18.4961 4.7390 4.7390 7.5179 7.5179 7.5556 7.5556 8.6666 8.6666 10.9609 10.9609 10.9724 10.9724 13.0481 13.0481 k = 0.4773 0.4773-0.0000 ( 1628 PWs) bands (ev): -40.0420 -40.0420 -19.0797 -19.0797 -18.6244 -18.6244 -18.4960 -18.4960 4.7296 4.7296 7.4856 7.4856 7.5568 7.5568 8.7108 8.7108 10.9597 10.9597 10.9741 10.9741 13.0464 13.0464 k = 0.4697 0.4697-0.0000 ( 1620 PWs) bands (ev): -40.0421 -40.0421 -19.0793 -19.0793 -18.6239 -18.6239 -18.4960 -18.4960 4.7163 4.7163 7.4442 7.4442 7.5601 7.5601 8.7677 8.7677 10.9573 10.9573 10.9774 10.9774 13.0440 13.0440 k = 0.4621 0.4621-0.0000 ( 1624 PWs) bands (ev): -40.0422 -40.0422 -19.0788 -19.0788 -18.6232 -18.6232 -18.4960 -18.4960 4.6987 4.6987 7.3975 7.3975 7.5647 7.5647 8.8340 8.8340 10.9535 10.9535 10.9822 10.9822 13.0410 13.0410 k = 0.4545 0.4545-0.0000 ( 1624 PWs) bands (ev): -40.0424 -40.0424 -19.0782 -19.0782 -18.6224 -18.6224 -18.4960 -18.4960 4.6767 4.6767 7.3488 7.3488 7.5706 7.5706 8.9068 8.9068 10.9488 10.9488 10.9883 10.9883 13.0373 13.0373 k = 0.4470 0.4470-0.0000 ( 1624 PWs) bands (ev): -40.0426 -40.0426 -19.0775 -19.0775 -18.6214 -18.6214 -18.4959 -18.4959 4.6499 4.6499 7.3005 7.3005 7.5776 7.5776 8.9840 8.9840 10.9433 10.9433 10.9957 10.9957 13.0332 13.0332 k = 0.4394 0.4394-0.0000 ( 1624 PWs) bands (ev): -40.0428 -40.0428 -19.0768 -19.0768 -18.6203 -18.6203 -18.4959 -18.4959 4.6181 4.6181 7.2546 7.2546 7.5857 7.5857 9.0636 9.0636 10.9371 10.9371 11.0043 11.0043 13.0284 13.0284 k = 0.4318 0.4318-0.0000 ( 1624 PWs) bands (ev): -40.0431 -40.0431 -19.0759 -19.0759 -18.6190 -18.6190 -18.4958 -18.4958 4.5812 4.5812 7.2127 7.2127 7.5949 7.5949 9.1444 9.1444 10.9303 10.9303 11.0140 11.0140 13.0233 13.0233 k = 0.4242 0.4242-0.0000 ( 1616 PWs) bands (ev): -40.0433 -40.0433 -19.0748 -19.0748 -18.6176 -18.6176 -18.4957 -18.4957 4.5390 4.5390 7.1759 7.1759 7.6051 7.6051 9.2251 9.2251 10.9230 10.9230 11.0249 11.0249 13.0177 13.0177 k = 0.4167 0.4167-0.0000 ( 1618 PWs) bands (ev): -40.0436 -40.0436 -19.0738 -19.0738 -18.6161 -18.6161 -18.4957 -18.4957 4.4913 4.4913 7.1451 7.1451 7.6165 7.6165 9.3048 9.3048 10.9155 10.9155 11.0369 11.0369 13.0117 13.0117 k = 0.4091 0.4091-0.0000 ( 1618 PWs) bands (ev): -40.0440 -40.0440 -19.0726 -19.0726 -18.6144 -18.6144 -18.4956 -18.4956 4.4381 4.4381 7.1210 7.1210 7.6288 7.6288 9.3829 9.3829 10.9077 10.9077 11.0499 11.0499 13.0054 13.0054 k = 0.4015 0.4015-0.0000 ( 1620 PWs) bands (ev): -40.0443 -40.0443 -19.0714 -19.0714 -18.6126 -18.6126 -18.4955 -18.4955 4.3796 4.3796 7.1039 7.1039 7.6422 7.6422 9.4587 9.4587 10.8998 10.8998 11.0639 11.0639 12.9989 12.9989 k = 0.3939 0.3939-0.0000 ( 1612 PWs) bands (ev): -40.0447 -40.0447 -19.0700 -19.0700 -18.6106 -18.6106 -18.4954 -18.4954 4.3159 4.3159 7.0941 7.0941 7.6566 7.6566 9.5317 9.5317 10.8921 10.8921 11.0790 11.0790 12.9922 12.9922 k = 0.3864 0.3864-0.0000 ( 1612 PWs) bands (ev): -40.0451 -40.0451 -19.0685 -19.0685 -18.6085 -18.6085 -18.4953 -18.4953 4.2473 4.2473 7.0916 7.0916 7.6720 7.6720 9.6016 9.6016 10.8844 10.8844 11.0951 11.0951 12.9854 12.9854 k = 0.3788 0.3788-0.0000 ( 1606 PWs) bands (ev): -40.0455 -40.0455 -19.0670 -19.0670 -18.6063 -18.6063 -18.4952 -18.4952 4.1743 4.1743 7.0963 7.0963 7.6883 7.6883 9.6680 9.6680 10.8771 10.8771 11.1122 11.1122 12.9786 12.9786 k = 0.3712 0.3712-0.0000 ( 1606 PWs) bands (ev): -40.0459 -40.0459 -19.0654 -19.0654 -18.6040 -18.6040 -18.4950 -18.4950 4.0971 4.0971 7.1080 7.1080 7.7057 7.7057 9.7307 9.7307 10.8701 10.8701 11.1301 11.1301 12.9717 12.9717 k = 0.3636 0.3636-0.0000 ( 1614 PWs) bands (ev): -40.0464 -40.0464 -19.0638 -19.0638 -18.6016 -18.6016 -18.4949 -18.4949 4.0163 4.0163 7.1264 7.1264 7.7239 7.7239 9.7894 9.7894 10.8636 10.8636 11.1490 11.1490 12.9649 12.9649 k = 0.3561 0.3561-0.0000 ( 1614 PWs) bands (ev): -40.0469 -40.0469 -19.0620 -19.0620 -18.5991 -18.5991 -18.4948 -18.4948 3.9322 3.9322 7.1514 7.1514 7.7431 7.7431 9.8441 9.8441 10.8578 10.8578 11.1687 11.1687 12.9583 12.9583 k = 0.3485 0.3485-0.0000 ( 1614 PWs) bands (ev): -40.0474 -40.0474 -19.0602 -19.0602 -18.5965 -18.5965 -18.4946 -18.4946 3.8454 3.8454 7.1824 7.1824 7.7631 7.7631 9.8948 9.8948 10.8527 10.8527 11.1892 11.1892 12.9519 12.9519 k = 0.3409 0.3409-0.0000 ( 1614 PWs) bands (ev): -40.0479 -40.0479 -19.0584 -19.0584 -18.5937 -18.5937 -18.4944 -18.4944 3.7564 3.7564 7.2190 7.2190 7.7841 7.7841 9.9413 9.9413 10.8485 10.8485 11.2105 11.2105 12.9457 12.9457 k = 0.3333 0.3333-0.0000 ( 1614 PWs) bands (ev): -40.0485 -40.0485 -19.0564 -19.0564 -18.5909 -18.5909 -18.4942 -18.4942 3.6655 3.6655 7.2610 7.2610 7.8059 7.8059 9.9839 9.9839 10.8453 10.8453 11.2326 11.2326 12.9399 12.9399 k = 0.3258 0.3258-0.0000 ( 1614 PWs) bands (ev): -40.0490 -40.0490 -19.0545 -19.0545 -18.5880 -18.5880 -18.4940 -18.4940 3.5731 3.5731 7.3079 7.3079 7.8285 7.8285 10.0225 10.0225 10.8431 10.8431 11.2554 11.2554 12.9344 12.9344 k = 0.3182 0.3182-0.0000 ( 1614 PWs) bands (ev): -40.0496 -40.0496 -19.0524 -19.0524 -18.5850 -18.5850 -18.4938 -18.4938 3.4798 3.4798 7.3593 7.3593 7.8519 7.8519 10.0574 10.0574 10.8421 10.8421 11.2788 11.2788 12.9293 12.9293 k = 0.3106 0.3106-0.0000 ( 1608 PWs) bands (ev): -40.0502 -40.0502 -19.0503 -19.0503 -18.5818 -18.5818 -18.4935 -18.4935 3.3858 3.3858 7.4149 7.4149 7.8760 7.8760 10.0887 10.0887 10.8423 10.8423 11.3028 11.3028 12.9247 12.9247 k = 0.3030 0.3030-0.0000 ( 1608 PWs) bands (ev): -40.0508 -40.0508 -19.0482 -19.0482 -18.5787 -18.5787 -18.4932 -18.4932 3.2914 3.2914 7.4741 7.4741 7.9009 7.9009 10.1166 10.1166 10.8438 10.8438 11.3274 11.3274 12.9206 12.9206 k = 0.2955 0.2955-0.0000 ( 1610 PWs) bands (ev): -40.0514 -40.0514 -19.0461 -19.0461 -18.5755 -18.5755 -18.4930 -18.4930 3.1969 3.1969 7.5367 7.5367 7.9265 7.9265 10.1414 10.1414 10.8467 10.8467 11.3525 11.3525 12.9170 12.9170 k = 0.2879 0.2879-0.0000 ( 1610 PWs) bands (ev): -40.0520 -40.0520 -19.0439 -19.0439 -18.5722 -18.5722 -18.4927 -18.4927 3.1027 3.1027 7.6022 7.6022 7.9527 7.9527 10.1636 10.1636 10.8511 10.8511 11.3781 11.3781 12.9140 12.9140 k = 0.2803 0.2803-0.0000 ( 1610 PWs) bands (ev): -40.0526 -40.0526 -19.0417 -19.0417 -18.5689 -18.5689 -18.4924 -18.4924 3.0089 3.0089 7.6702 7.6702 7.9795 7.9795 10.1834 10.1834 10.8570 10.8570 11.4040 11.4040 12.9115 12.9115 k = 0.2727 0.2727-0.0000 ( 1614 PWs) bands (ev): -40.0532 -40.0532 -19.0395 -19.0395 -18.5655 -18.5655 -18.4921 -18.4921 2.9158 2.9158 7.7403 7.7403 8.0069 8.0069 10.2013 10.2013 10.8646 10.8646 11.4303 11.4303 12.9097 12.9097 k = 0.2652 0.2652-0.0000 ( 1612 PWs) bands (ev): -40.0538 -40.0538 -19.0373 -19.0373 -18.5621 -18.5621 -18.4917 -18.4917 2.8236 2.8236 7.8120 7.8120 8.0347 8.0347 10.2177 10.2177 10.8738 10.8738 11.4569 11.4569 12.9085 12.9085 k = 0.2576 0.2576-0.0000 ( 1608 PWs) bands (ev): -40.0545 -40.0545 -19.0350 -19.0350 -18.5587 -18.5587 -18.4913 -18.4913 2.7326 2.7326 7.8850 7.8850 8.0631 8.0631 10.2332 10.2332 10.8848 10.8848 11.4838 11.4838 12.9079 12.9079 k = 0.2500 0.2500-0.0000 ( 1608 PWs) bands (ev): -40.0551 -40.0551 -19.0328 -19.0328 -18.5552 -18.5552 -18.4909 -18.4909 2.6428 2.6428 7.9585 7.9585 8.0920 8.0920 10.2483 10.2483 10.8974 10.8974 11.5108 11.5108 12.9080 12.9080 k = 0.2424 0.2424-0.0000 ( 1608 PWs) bands (ev): -40.0557 -40.0557 -19.0306 -19.0306 -18.5517 -18.5517 -18.4905 -18.4905 2.5544 2.5544 8.0322 8.0322 8.1212 8.1212 10.2636 10.2636 10.9119 10.9119 11.5380 11.5380 12.9088 12.9088 k = 0.2348 0.2348-0.0000 ( 1614 PWs) bands (ev): -40.0564 -40.0564 -19.0284 -19.0284 -18.5483 -18.5483 -18.4901 -18.4901 2.4676 2.4676 8.1053 8.1053 8.1508 8.1508 10.2797 10.2797 10.9282 10.9282 11.5652 11.5652 12.9101 12.9101 k = 0.2273 0.2273-0.0000 ( 1610 PWs) bands (ev): -40.0570 -40.0570 -19.0261 -19.0261 -18.5448 -18.5448 -18.4897 -18.4897 2.3825 2.3825 8.1750 8.1750 8.1832 8.1832 10.2974 10.2974 10.9464 10.9464 11.5924 11.5924 12.9122 12.9122 k = 0.2197 0.2197-0.0000 ( 1610 PWs) bands (ev): -40.0576 -40.0576 -19.0239 -19.0239 -18.5413 -18.5413 -18.4893 -18.4893 2.2993 2.2993 8.2098 8.2098 8.2489 8.2489 10.3173 10.3173 10.9665 10.9665 11.6196 11.6196 12.9148 12.9148 k = 0.2121 0.2121-0.0000 ( 1616 PWs) bands (ev): -40.0583 -40.0583 -19.0218 -19.0218 -18.5379 -18.5379 -18.4888 -18.4888 2.2180 2.2180 8.2401 8.2401 8.3169 8.3169 10.3400 10.3400 10.9886 10.9886 11.6466 11.6466 12.9181 12.9181 k = 0.2045 0.2045-0.0000 ( 1624 PWs) bands (ev): -40.0589 -40.0589 -19.0197 -19.0197 -18.5345 -18.5345 -18.4884 -18.4884 2.1387 2.1387 8.2702 8.2702 8.3821 8.3821 10.3665 10.3665 11.0125 11.0125 11.6734 11.6734 12.9219 12.9219 k = 0.1970 0.1970-0.0000 ( 1624 PWs) bands (ev): -40.0595 -40.0595 -19.0176 -19.0176 -18.5311 -18.5311 -18.4880 -18.4880 2.0616 2.0616 8.3004 8.3004 8.4438 8.4438 10.3973 10.3973 11.0385 11.0385 11.7000 11.7000 12.9263 12.9263 k = 0.1894 0.1894-0.0000 ( 1620 PWs) bands (ev): -40.0601 -40.0601 -19.0155 -19.0155 -18.5277 -18.5277 -18.4875 -18.4875 1.9868 1.9868 8.3306 8.3306 8.5013 8.5013 10.4330 10.4330 11.0665 11.0665 11.7262 11.7262 12.9312 12.9312 k = 0.1818 0.1818-0.0000 ( 1608 PWs) bands (ev): -40.0607 -40.0607 -19.0134 -19.0134 -18.5244 -18.5244 -18.4869 -18.4869 1.9143 1.9143 8.3606 8.3606 8.5543 8.5543 10.4742 10.4742 11.0965 11.0965 11.7521 11.7521 12.9367 12.9367 k = 0.1742 0.1742-0.0000 ( 1614 PWs) bands (ev): -40.0613 -40.0613 -19.0114 -19.0114 -18.5212 -18.5212 -18.4864 -18.4864 1.8442 1.8442 8.3902 8.3902 8.6020 8.6020 10.5211 10.5211 11.1285 11.1285 11.7776 11.7776 12.9425 12.9425 k = 0.1667 0.1667-0.0000 ( 1614 PWs) bands (ev): -40.0618 -40.0618 -19.0095 -19.0095 -18.5180 -18.5180 -18.4860 -18.4860 1.7766 1.7766 8.4197 8.4197 8.6445 8.6445 10.5741 10.5741 11.1624 11.1624 11.8024 11.8024 12.9488 12.9488 k = 0.1591 0.1591-0.0000 ( 1618 PWs) bands (ev): -40.0624 -40.0624 -19.0076 -19.0076 -18.5149 -18.5149 -18.4855 -18.4855 1.7116 1.7116 8.4487 8.4487 8.6817 8.6817 10.6330 10.6330 11.1983 11.1983 11.8268 11.8268 12.9555 12.9555 k = 0.1515 0.1515-0.0000 ( 1622 PWs) bands (ev): -40.0629 -40.0629 -19.0058 -19.0058 -18.5119 -18.5119 -18.4850 -18.4850 1.6492 1.6492 8.4771 8.4771 8.7135 8.7135 10.6979 10.6979 11.2362 11.2362 11.8504 11.8504 12.9624 12.9624 k = 0.1439 0.1439-0.0000 ( 1623 PWs) bands (ev): -40.0634 -40.0634 -19.0041 -19.0041 -18.5090 -18.5090 -18.4845 -18.4845 1.5894 1.5894 8.5051 8.5051 8.7402 8.7402 10.7683 10.7683 11.2760 11.2760 11.8734 11.8734 12.9696 12.9696 k = 0.1364 0.1364-0.0000 ( 1623 PWs) bands (ev): -40.0639 -40.0639 -19.0024 -19.0024 -18.5062 -18.5062 -18.4841 -18.4841 1.5324 1.5324 8.5324 8.5324 8.7622 8.7622 10.8438 10.8438 11.3177 11.3177 11.8956 11.8956 12.9770 12.9770 k = 0.1288 0.1288-0.0000 ( 1623 PWs) bands (ev): -40.0644 -40.0644 -19.0008 -19.0008 -18.5035 -18.5035 -18.4836 -18.4836 1.4782 1.4782 8.5590 8.5590 8.7799 8.7799 10.9237 10.9237 11.3613 11.3613 11.9170 11.9170 12.9846 12.9846 k = 0.1212 0.1212-0.0000 ( 1623 PWs) bands (ev): -40.0648 -40.0648 -18.9992 -18.9992 -18.5009 -18.5009 -18.4832 -18.4832 1.4269 1.4269 8.5848 8.5848 8.7937 8.7937 11.0074 11.0074 11.4066 11.4066 11.9375 11.9375 12.9922 12.9922 k = 0.1136 0.1136-0.0000 ( 1631 PWs) bands (ev): -40.0653 -40.0653 -18.9978 -18.9978 -18.4984 -18.4984 -18.4828 -18.4828 1.3784 1.3784 8.6094 8.6094 8.8041 8.8041 11.0941 11.0941 11.4537 11.4537 11.9570 11.9570 12.9997 12.9997 k = 0.1061 0.1061-0.0000 ( 1627 PWs) bands (ev): -40.0657 -40.0657 -18.9964 -18.9964 -18.4960 -18.4960 -18.4823 -18.4823 1.3329 1.3329 8.6332 8.6332 8.8116 8.8116 11.1831 11.1831 11.5023 11.5023 11.9756 11.9756 13.0073 13.0073 k = 0.0985 0.0985-0.0000 ( 1627 PWs) bands (ev): -40.0661 -40.0661 -18.9951 -18.9951 -18.4938 -18.4938 -18.4819 -18.4819 1.2903 1.2903 8.6558 8.6558 8.8167 8.8167 11.2734 11.2734 11.5525 11.5525 11.9932 11.9932 13.0147 13.0147 k = 0.0909 0.0909-0.0000 ( 1629 PWs) bands (ev): -40.0664 -40.0664 -18.9939 -18.9939 -18.4917 -18.4917 -18.4815 -18.4815 1.2508 1.2508 8.6771 8.6771 8.8198 8.8198 11.3643 11.3643 11.6039 11.6039 12.0096 12.0096 13.0218 13.0218 k = 0.0833 0.0833-0.0000 ( 1623 PWs) bands (ev): -40.0668 -40.0668 -18.9928 -18.9928 -18.4897 -18.4897 -18.4811 -18.4811 1.2143 1.2143 8.6973 8.6973 8.8214 8.8214 11.4548 11.4548 11.6565 11.6565 12.0249 12.0249 13.0287 13.0287 k = 0.0758 0.0758-0.0000 ( 1627 PWs) bands (ev): -40.0671 -40.0671 -18.9918 -18.9918 -18.4879 -18.4879 -18.4808 -18.4808 1.1808 1.1808 8.7158 8.7158 8.8217 8.8217 11.5441 11.5441 11.7099 11.7099 12.0391 12.0391 13.0351 13.0351 k = 0.0682 0.0682-0.0000 ( 1623 PWs) bands (ev): -40.0674 -40.0674 -18.9908 -18.9908 -18.4863 -18.4863 -18.4805 -18.4805 1.1505 1.1505 8.7330 8.7330 8.8210 8.8210 11.6311 11.6311 11.7638 11.7638 12.0520 12.0520 13.0411 13.0411 k = 0.0606 0.0606-0.0000 ( 1619 PWs) bands (ev): -40.0676 -40.0676 -18.9899 -18.9899 -18.4848 -18.4848 -18.4802 -18.4802 1.1233 1.1233 8.7487 8.7487 8.8198 8.8198 11.7148 11.7148 11.8176 11.8176 12.0637 12.0637 13.0464 13.0464 k = 0.0530 0.0530-0.0000 ( 1611 PWs) bands (ev): -40.0678 -40.0678 -18.9891 -18.9891 -18.4834 -18.4834 -18.4799 -18.4799 1.0992 1.0992 8.7628 8.7628 8.8182 8.8182 11.7941 11.7941 11.8708 11.8708 12.0742 12.0742 13.0510 13.0510 k = 0.0455 0.0455-0.0000 ( 1611 PWs) bands (ev): -40.0680 -40.0680 -18.9885 -18.9885 -18.4823 -18.4823 -18.4797 -18.4797 1.0783 1.0783 8.7750 8.7750 8.8164 8.8164 11.8676 11.8676 11.9225 11.9225 12.0833 12.0833 13.0545 13.0545 k = 0.0379 0.0379-0.0000 ( 1611 PWs) bands (ev): -40.0682 -40.0682 -18.9879 -18.9879 -18.4813 -18.4813 -18.4795 -18.4795 1.0606 1.0606 8.7854 8.7854 8.8146 8.8146 11.9339 11.9339 11.9715 11.9715 12.0912 12.0912 13.0566 13.0566 k = 0.0303 0.0303-0.0000 ( 1611 PWs) bands (ev): -40.0683 -40.0683 -18.9875 -18.9875 -18.4805 -18.4805 -18.4793 -18.4793 1.0461 1.0461 8.7941 8.7941 8.8129 8.8129 11.9913 11.9913 12.0165 12.0165 12.0979 12.0979 13.0563 13.0563 k = 0.0227 0.0227-0.0000 ( 1611 PWs) bands (ev): -40.0684 -40.0684 -18.9871 -18.9871 -18.4798 -18.4798 -18.4792 -18.4792 1.0348 1.0348 8.8008 8.8008 8.8115 8.8115 12.0381 12.0381 12.0551 12.0551 12.1037 12.1037 13.0524 13.0524 k = 0.0152 0.0152-0.0000 ( 1611 PWs) bands (ev): -40.0685 -40.0685 -18.9869 -18.9869 -18.4794 -18.4794 -18.4791 -18.4791 1.0267 1.0267 8.8057 8.8057 8.8104 8.8104 12.0727 12.0727 12.0839 12.0839 12.1096 12.1096 13.0442 13.0443 k = 0.0076 0.0076-0.0000 ( 1599 PWs) bands (ev): -40.0686 -40.0686 -18.9867 -18.9867 -18.4791 -18.4791 -18.4790 -18.4790 1.0219 1.0219 8.8086 8.8086 8.8100 8.8100 12.0941 12.0941 12.0982 12.0982 12.1176 12.1176 13.0352 13.0353 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -40.0686 -40.0686 -18.9865 -18.9865 -18.4789 -18.4789 -18.4789 -18.4789 1.0203 1.0203 8.8100 8.8100 8.8100 8.8100 12.1014 12.1014 12.1014 12.1014 12.1221 12.1221 13.0313 13.0313 k = 0.0000 0.0000 0.0000 ( 1575 PWs) bands (ev): -40.0686 -40.0686 -18.9865 -18.9865 -18.4789 -18.4789 -18.4789 -18.4789 1.0203 1.0203 8.8100 8.8100 8.8100 8.8100 12.1014 12.1014 12.1014 12.1014 12.1221 12.1221 13.0313 13.0313 k = 0.0062 0.0062 0.0062 ( 1599 PWs) bands (ev): -40.0686 -40.0686 -18.9867 -18.9867 -18.4791 -18.4791 -18.4790 -18.4790 1.0219 1.0219 8.8093 8.8093 8.8093 8.8093 12.0940 12.0940 12.0984 12.0984 12.1175 12.1175 13.0354 13.0354 k = 0.0123 0.0123 0.0123 ( 1605 PWs) bands (ev): -40.0685 -40.0685 -18.9868 -18.9868 -18.4792 -18.4792 -18.4792 -18.4792 1.0267 1.0267 8.8081 8.8081 8.8082 8.8082 12.0704 12.0704 12.0898 12.0898 12.1061 12.1061 13.0468 13.0468 k = 0.0185 0.0185 0.0185 ( 1605 PWs) bands (ev): -40.0684 -40.0684 -18.9871 -18.9871 -18.4795 -18.4795 -18.4794 -18.4794 1.0347 1.0347 8.8062 8.8062 8.8064 8.8064 12.0307 12.0307 12.0758 12.0758 12.0899 12.0899 13.0637 13.0637 k = 0.0247 0.0247 0.0247 ( 1611 PWs) bands (ev): -40.0683 -40.0683 -18.9875 -18.9875 -18.4800 -18.4800 -18.4798 -18.4798 1.0460 1.0460 8.8035 8.8035 8.8038 8.8038 11.9779 11.9779 12.0567 12.0567 12.0691 12.0691 13.0846 13.0846 k = 0.0309 0.0309 0.0309 ( 1611 PWs) bands (ev): -40.0682 -40.0682 -18.9879 -18.9879 -18.4805 -18.4805 -18.4803 -18.4803 1.0604 1.0604 8.8001 8.8001 8.8006 8.8006 11.9149 11.9149 12.0330 12.0330 12.0438 12.0438 13.1086 13.1086 k = 0.0370 0.0370 0.0370 ( 1611 PWs) bands (ev): -40.0680 -40.0680 -18.9885 -18.9885 -18.4811 -18.4811 -18.4808 -18.4808 1.0781 1.0781 8.7959 8.7959 8.7966 8.7966 11.8439 11.8439 12.0052 12.0052 12.0144 12.0144 13.1353 13.1354 k = 0.0432 0.0432 0.0432 ( 1611 PWs) bands (ev): -40.0678 -40.0678 -18.9891 -18.9891 -18.4819 -18.4819 -18.4814 -18.4814 1.0989 1.0989 8.7910 8.7910 8.7920 8.7920 11.7668 11.7668 11.9737 11.9737 11.9814 11.9814 13.1644 13.1644 k = 0.0494 0.0494 0.0494 ( 1611 PWs) bands (ev): -40.0676 -40.0676 -18.9899 -18.9899 -18.4827 -18.4827 -18.4822 -18.4822 1.1228 1.1228 8.7854 8.7854 8.7867 8.7867 11.6849 11.6849 11.9391 11.9391 11.9454 11.9454 13.1955 13.1955 k = 0.0556 0.0556 0.0556 ( 1617 PWs) bands (ev): -40.0674 -40.0674 -18.9907 -18.9907 -18.4837 -18.4837 -18.4830 -18.4830 1.1499 1.1499 8.7791 8.7791 8.7807 8.7807 11.5996 11.5996 11.9018 11.9018 11.9067 11.9067 13.2283 13.2283 k = 0.0617 0.0617 0.0617 ( 1617 PWs) bands (ev): -40.0671 -40.0671 -18.9917 -18.9917 -18.4848 -18.4848 -18.4839 -18.4839 1.1801 1.1801 8.7721 8.7721 8.7740 8.7740 11.5116 11.5116 11.8622 11.8622 11.8657 11.8657 13.2622 13.2623 k = 0.0679 0.0679 0.0679 ( 1626 PWs) bands (ev): -40.0668 -40.0668 -18.9927 -18.9927 -18.4860 -18.4860 -18.4850 -18.4850 1.2134 1.2134 8.7643 8.7643 8.7667 8.7667 11.4218 11.4218 11.8205 11.8205 11.8228 11.8228 13.2971 13.2971 k = 0.0741 0.0741 0.0741 ( 1626 PWs) bands (ev): -40.0664 -40.0664 -18.9938 -18.9938 -18.4873 -18.4873 -18.4861 -18.4861 1.2497 1.2497 8.7560 8.7560 8.7587 8.7587 11.3308 11.3308 11.7771 11.7771 11.7783 11.7783 13.3326 13.3326 k = 0.0802 0.0802 0.0802 ( 1626 PWs) bands (ev): -40.0660 -40.0660 -18.9950 -18.9950 -18.4887 -18.4887 -18.4872 -18.4872 1.2891 1.2891 8.7470 8.7470 8.7501 8.7501 11.2390 11.2390 11.7323 11.7323 11.7325 11.7325 13.3686 13.3687 k = 0.0864 0.0864 0.0864 ( 1626 PWs) bands (ev): -40.0657 -40.0657 -18.9963 -18.9963 -18.4901 -18.4901 -18.4885 -18.4885 1.3314 1.3314 8.7373 8.7373 8.7409 8.7409 11.1470 11.1470 11.6856 11.6856 11.6863 11.6863 13.4047 13.4047 k = 0.0926 0.0926 0.0926 ( 1635 PWs) bands (ev): -40.0652 -40.0652 -18.9977 -18.9977 -18.4917 -18.4917 -18.4899 -18.4899 1.3767 1.3767 8.7269 8.7269 8.7310 8.7310 11.0551 11.0551 11.6377 11.6377 11.6393 11.6393 13.4408 13.4408 k = 0.0988 0.0988 0.0988 ( 1635 PWs) bands (ev): -40.0648 -40.0648 -18.9992 -18.9992 -18.4933 -18.4933 -18.4914 -18.4914 1.4249 1.4249 8.7159 8.7159 8.7205 8.7205 10.9638 10.9638 11.5892 11.5892 11.5915 11.5915 13.4767 13.4767 k = 0.1049 0.1049 0.1049 ( 1635 PWs) bands (ev): -40.0643 -40.0643 -19.0007 -19.0007 -18.4950 -18.4950 -18.4929 -18.4929 1.4759 1.4759 8.7042 8.7042 8.7093 8.7093 10.8733 10.8733 11.5402 11.5402 11.5432 11.5432 13.5124 13.5124 k = 0.1111 0.1111 0.1111 ( 1629 PWs) bands (ev): -40.0638 -40.0638 -19.0022 -19.0022 -18.4968 -18.4968 -18.4944 -18.4944 1.5298 1.5298 8.6919 8.6919 8.6975 8.6975 10.7839 10.7839 11.4909 11.4909 11.4945 11.4945 13.5476 13.5476 k = 0.1173 0.1173 0.1173 ( 1629 PWs) bands (ev): -40.0633 -40.0633 -19.0039 -19.0039 -18.4986 -18.4986 -18.4961 -18.4961 1.5865 1.5865 8.6788 8.6788 8.6850 8.6850 10.6959 10.6959 11.4415 11.4415 11.4457 11.4457 13.5824 13.5864 k = 0.1235 0.1235 0.1235 ( 1623 PWs) bands (ev): -40.0628 -40.0628 -19.0056 -19.0056 -18.5005 -18.5005 -18.4978 -18.4978 1.6458 1.6458 8.6650 8.6650 8.6717 8.6717 10.6097 10.6097 11.3922 11.3922 11.3969 11.3969 13.6165 13.6165 k = 0.1296 0.1296 0.1296 ( 1629 PWs) bands (ev): -40.0622 -40.0622 -19.0074 -19.0074 -18.5025 -18.5025 -18.4996 -18.4996 1.7078 1.7078 8.6504 8.6504 8.6576 8.6576 10.5253 10.5253 11.3431 11.3431 11.3482 11.3482 13.6499 13.6499 k = 0.1358 0.1358 0.1358 ( 1623 PWs) bands (ev): -40.0616 -40.0616 -19.0092 -19.0092 -18.5046 -18.5046 -18.5014 -18.5014 1.7725 1.7725 8.6351 8.6351 8.6429 8.6429 10.4431 10.4431 11.2945 11.2945 11.3001 11.3001 13.6829 13.6898 k = 0.1420 0.1420 0.1420 ( 1629 PWs) bands (ev): -40.0610 -40.0610 -19.0111 -19.0111 -18.5067 -18.5067 -18.5034 -18.5034 1.8396 1.8396 8.6189 8.6189 8.6271 8.6271 10.3632 10.3632 11.2465 11.2465 11.2525 11.2525 13.7153 13.7208 k = 0.1481 0.1481 0.1481 ( 1626 PWs) bands (ev): -40.0604 -40.0604 -19.0130 -19.0130 -18.5088 -18.5088 -18.5054 -18.5054 1.9093 1.9093 8.6017 8.6017 8.6105 8.6105 10.2859 10.2859 11.1995 11.1995 11.2057 11.2057 13.7477 13.7498 k = 0.1543 0.1543 0.1543 ( 1626 PWs) bands (ev): -40.0598 -40.0598 -19.0150 -19.0150 -18.5110 -18.5110 -18.5074 -18.5074 1.9813 1.9813 8.5836 8.5836 8.5929 8.5929 10.2113 10.2113 11.1534 11.1534 11.1600 11.1600 13.7776 13.7791 k = 0.1605 0.1605 0.1605 ( 1629 PWs) bands (ev): -40.0591 -40.0591 -19.0171 -19.0171 -18.5133 -18.5133 -18.5095 -18.5095 2.0557 2.0557 8.5645 8.5645 8.5743 8.5743 10.1396 10.1396 11.1086 11.1086 11.1156 11.1156 13.8065 13.8078 k = 0.1667 0.1667 0.1667 ( 1629 PWs) bands (ev): -40.0585 -40.0585 -19.0192 -19.0192 -18.5156 -18.5156 -18.5116 -18.5116 2.1323 2.1323 8.5444 8.5444 8.5545 8.5545 10.0710 10.0710 11.0653 11.0653 11.0726 11.0726 13.8353 13.8360 k = 0.1728 0.1728 0.1728 ( 1629 PWs) bands (ev): -40.0578 -40.0578 -19.0213 -19.0213 -18.5179 -18.5179 -18.5138 -18.5138 2.2111 2.2111 8.5231 8.5231 8.5336 8.5336 10.0057 10.0057 11.0237 11.0237 11.0313 11.0313 13.8625 13.8629 k = 0.1790 0.1790 0.1790 ( 1617 PWs) bands (ev): -40.0571 -40.0571 -19.0233 -19.0233 -18.5202 -18.5202 -18.5159 -18.5159 2.2920 2.2920 8.5007 8.5007 8.5117 8.5117 9.9438 9.9438 10.9840 10.9840 10.9919 10.9919 13.8891 13.8891 k = 0.1852 0.1852 0.1852 ( 1614 PWs) bands (ev): -40.0564 -40.0564 -19.0255 -19.0255 -18.5225 -18.5225 -18.5182 -18.5182 2.3750 2.3750 8.4770 8.4770 8.4883 8.4883 9.8855 9.8855 10.9463 10.9463 10.9546 10.9546 13.9142 13.9145 k = 0.1914 0.1914 0.1914 ( 1617 PWs) bands (ev): -40.0557 -40.0557 -19.0277 -19.0277 -18.5249 -18.5249 -18.5204 -18.5204 2.4598 2.4598 8.4520 8.4520 8.4636 8.4636 9.8309 9.8309 10.9109 10.9109 10.9195 10.9195 13.9385 13.9397 k = 0.1975 0.1975 0.1975 ( 1617 PWs) bands (ev): -40.0550 -40.0550 -19.0299 -19.0299 -18.5274 -18.5274 -18.5228 -18.5228 2.5465 2.5465 8.4256 8.4256 8.4375 8.4375 9.7801 9.7801 10.8780 10.8780 10.8870 10.8870 13.9632 13.9646 k = 0.2037 0.2037 0.2037 ( 1622 PWs) bands (ev): -40.0542 -40.0542 -19.0322 -19.0322 -18.5298 -18.5298 -18.5251 -18.5251 2.6349 2.6349 8.3978 8.3978 8.4099 8.4099 9.7333 9.7333 10.8477 10.8477 10.8570 10.8570 13.9852 13.9873 k = 0.2099 0.2099 0.2099 ( 1616 PWs) bands (ev): -40.0535 -40.0535 -19.0344 -19.0344 -18.5322 -18.5322 -18.5274 -18.5274 2.7250 2.7250 8.3687 8.3687 8.3810 8.3810 9.6907 9.6907 10.8202 10.8202 10.8299 10.8299 14.0074 14.0102 k = 0.2160 0.2160 0.2160 ( 1616 PWs) bands (ev): -40.0527 -40.0527 -19.0367 -19.0367 -18.5346 -18.5346 -18.5298 -18.5298 2.8166 2.8166 8.3381 8.3381 8.3505 8.3505 9.6522 9.6522 10.7956 10.7956 10.8058 10.8058 14.0275 14.0532 k = 0.2222 0.2222 0.2222 ( 1616 PWs) bands (ev): -40.0520 -40.0520 -19.0390 -19.0390 -18.5371 -18.5371 -18.5322 -18.5322 2.9097 2.9097 8.3061 8.3061 8.3186 8.3186 9.6182 9.6182 10.7741 10.7741 10.7848 10.7848 14.0325 14.0329 k = 0.2284 0.2284 0.2284 ( 1616 PWs) bands (ev): -40.0512 -40.0512 -19.0412 -19.0412 -18.5395 -18.5395 -18.5346 -18.5346 3.0040 3.0040 8.2726 8.2726 8.2853 8.2853 9.5886 9.5886 10.7557 10.7557 10.7669 10.7669 14.0049 14.0050 k = 0.2346 0.2346 0.2346 ( 1604 PWs) bands (ev): -40.0505 -40.0505 -19.0435 -19.0435 -18.5418 -18.5418 -18.5369 -18.5369 3.0996 3.0996 8.2380 8.2380 8.2506 8.2506 9.5636 9.5636 10.7407 10.7407 10.7524 10.7524 13.9697 13.9697 k = 0.2407 0.2407 0.2407 ( 1607 PWs) bands (ev): -40.0497 -40.0497 -19.0457 -19.0457 -18.5443 -18.5443 -18.5394 -18.5394 3.1963 3.1963 8.2019 8.2019 8.2145 8.2145 9.5433 9.5433 10.7289 10.7289 10.7411 10.7411 13.9265 13.9266 k = 0.2469 0.2469 0.2469 ( 1607 PWs) bands (ev): -40.0489 -40.0489 -19.0480 -19.0480 -18.5467 -18.5467 -18.5418 -18.5418 3.2940 3.2940 8.1646 8.1646 8.1771 8.1771 9.5278 9.5278 10.7203 10.7203 10.7332 10.7332 13.8750 13.8750 k = 0.2531 0.2531 0.2531 ( 1607 PWs) bands (ev): -40.0482 -40.0482 -19.0503 -19.0503 -18.5490 -18.5490 -18.5442 -18.5442 3.3926 3.3926 8.1261 8.1261 8.1385 8.1385 9.5172 9.5172 10.7152 10.7152 10.7286 10.7286 13.8146 13.8146 k = 0.2593 0.2593 0.2593 ( 1607 PWs) bands (ev): -40.0474 -40.0474 -19.0525 -19.0525 -18.5514 -18.5514 -18.5466 -18.5466 3.4920 3.4920 8.0866 8.0866 8.0989 8.0989 9.5116 9.5116 10.7133 10.7133 10.7275 10.7275 13.7452 13.7452 k = 0.2654 0.2654 0.2654 ( 1613 PWs) bands (ev): -40.0466 -40.0466 -19.0548 -19.0548 -18.5537 -18.5537 -18.5490 -18.5490 3.5921 3.5921 8.0461 8.0461 8.0582 8.0582 9.5110 9.5110 10.7148 10.7148 10.7296 10.7296 13.6666 13.6666 k = 0.2716 0.2716 0.2716 ( 1604 PWs) bands (ev): -40.0459 -40.0459 -19.0569 -19.0569 -18.5560 -18.5560 -18.5513 -18.5513 3.6927 3.6927 8.0048 8.0048 8.0168 8.0168 9.5155 9.5155 10.7198 10.7198 10.7352 10.7352 13.5790 13.5790 k = 0.2778 0.2778 0.2778 ( 1604 PWs) bands (ev): -40.0451 -40.0451 -19.0591 -19.0591 -18.5582 -18.5582 -18.5537 -18.5537 3.7938 3.7938 7.9628 7.9628 7.9745 7.9745 9.5251 9.5251 10.7279 10.7279 10.7440 10.7440 13.4827 13.4827 k = 0.2840 0.2840 0.2840 ( 1604 PWs) bands (ev): -40.0444 -40.0444 -19.0612 -19.0612 -18.5605 -18.5605 -18.5560 -18.5560 3.8952 3.8952 7.9202 7.9202 7.9317 7.9317 9.5399 9.5399 10.7392 10.7392 10.7561 10.7561 13.3781 13.3781 k = 0.2901 0.2901 0.2901 ( 1610 PWs) bands (ev): -40.0436 -40.0436 -19.0634 -19.0634 -18.5627 -18.5627 -18.5583 -18.5583 3.9968 3.9968 7.8771 7.8771 7.8884 7.8884 9.5598 9.5598 10.7536 10.7536 10.7712 10.7712 13.2658 13.2658 k = 0.2963 0.2963 0.2963 ( 1610 PWs) bands (ev): -40.0429 -40.0429 -19.0655 -19.0655 -18.5649 -18.5649 -18.5606 -18.5606 4.0987 4.0987 7.8338 7.8338 7.8448 7.8448 9.5849 9.5849 10.7711 10.7711 10.7895 10.7895 13.1466 13.1466 k = 0.3025 0.3025 0.3025 ( 1610 PWs) bands (ev): -40.0422 -40.0422 -19.0676 -19.0676 -18.5670 -18.5670 -18.5628 -18.5628 4.2006 4.2006 7.7903 7.7903 7.8011 7.8011 9.6150 9.6150 10.7916 10.7916 10.8108 10.8108 13.0212 13.0212 k = 0.3086 0.3086 0.3086 ( 1610 PWs) bands (ev): -40.0415 -40.0415 -19.0696 -19.0696 -18.5690 -18.5690 -18.5651 -18.5651 4.3026 4.3026 7.7468 7.7468 7.7573 7.7573 9.6500 9.6500 10.8151 10.8151 10.8350 10.8350 12.8905 12.8905 k = 0.3148 0.3148 0.3148 ( 1616 PWs) bands (ev): -40.0408 -40.0408 -19.0716 -19.0716 -18.5711 -18.5711 -18.5673 -18.5673 4.4044 4.4044 7.7033 7.7033 7.7136 7.7136 9.6899 9.6899 10.8414 10.8414 10.8621 10.8621 12.7554 12.7554 k = 0.3210 0.3210 0.3210 ( 1616 PWs) bands (ev): -40.0401 -40.0401 -19.0735 -19.0735 -18.5731 -18.5731 -18.5694 -18.5694 4.5061 4.5061 7.6602 7.6602 7.6701 7.6701 9.7344 9.7344 10.8704 10.8704 10.8919 10.8919 12.6169 12.6169 k = 0.3272 0.3272 0.3272 ( 1622 PWs) bands (ev): -40.0394 -40.0394 -19.0755 -19.0755 -18.5751 -18.5751 -18.5715 -18.5715 4.6075 4.6075 7.6174 7.6174 7.6270 7.6270 9.7832 9.7832 10.9021 10.9021 10.9244 10.9244 12.4759 12.4759 k = 0.3333 0.3333 0.3333 ( 1610 PWs) bands (ev): -40.0387 -40.0387 -19.0773 -19.0773 -18.5769 -18.5769 -18.5735 -18.5735 4.7088 4.7088 7.5752 7.5752 7.5845 7.5845 9.8361 9.8361 10.9365 10.9365 10.9596 10.9596 12.3335 12.3335 k = 0.3395 0.3395 0.3395 ( 1610 PWs) bands (ev): -40.0381 -40.0381 -19.0791 -19.0791 -18.5787 -18.5787 -18.5755 -18.5755 4.8098 4.8098 7.5335 7.5335 7.5426 7.5426 9.8922 9.8922 10.9733 10.9733 10.9971 10.9971 12.1907 12.1907 k = 0.3457 0.3457 0.3457 ( 1604 PWs) bands (ev): -40.0374 -40.0374 -19.0808 -19.0808 -18.5804 -18.5804 -18.5774 -18.5774 4.9105 4.9105 7.4925 7.4925 7.5014 7.5014 9.9512 9.9512 11.0125 11.0125 11.0371 11.0371 12.0487 12.0487 k = 0.3519 0.3519 0.3519 ( 1604 PWs) bands (ev): -40.0368 -40.0368 -19.0825 -19.0825 -18.5821 -18.5821 -18.5793 -18.5793 5.0109 5.0109 7.4524 7.4524 7.4610 7.4610 10.0117 10.0117 11.0540 11.0540 11.0794 11.0794 11.9090 11.9090 k = 0.3580 0.3580 0.3580 ( 1610 PWs) bands (ev): -40.0362 -40.0362 -19.0842 -19.0842 -18.5838 -18.5838 -18.5812 -18.5812 5.1109 5.1109 7.4131 7.4131 7.4214 7.4214 10.0724 10.0724 11.0977 11.0977 11.1240 11.1240 11.7733 11.7733 k = 0.3642 0.3642 0.3642 ( 1610 PWs) bands (ev): -40.0357 -40.0357 -19.0858 -19.0858 -18.5854 -18.5854 -18.5830 -18.5830 5.2105 5.2105 7.3750 7.3750 7.3830 7.3830 10.1311 10.1311 11.1435 11.1435 11.1706 11.1706 11.6440 11.6440 k = 0.3704 0.3704 0.3704 ( 1610 PWs) bands (ev): -40.0351 -40.0351 -19.0873 -19.0873 -18.5869 -18.5869 -18.5847 -18.5847 5.3097 5.3097 7.3380 7.3380 7.3457 7.3457 10.1846 10.1846 11.1911 11.1911 11.2193 11.2193 11.5247 11.5247 k = 0.3765 0.3765 0.3765 ( 1610 PWs) bands (ev): -40.0346 -40.0346 -19.0888 -19.0888 -18.5884 -18.5884 -18.5863 -18.5863 5.4086 5.4086 7.3021 7.3021 7.3097 7.3097 10.2282 10.2282 11.2403 11.2403 11.2699 11.2699 11.4203 11.4203 k = 0.3827 0.3827 0.3827 ( 1610 PWs) bands (ev): -40.0340 -40.0340 -19.0902 -19.0902 -18.5898 -18.5898 -18.5879 -18.5879 5.5070 5.5070 7.2676 7.2676 7.2749 7.2749 10.2558 10.2558 11.2876 11.2876 11.3224 11.3224 11.3404 11.3404 k = 0.3889 0.3889 0.3889 ( 1616 PWs) bands (ev): -40.0336 -40.0336 -19.0916 -19.0916 -18.5911 -18.5911 -18.5894 -18.5894 5.6049 5.6049 7.2343 7.2343 7.2415 7.2415 10.2599 10.2599 11.2744 11.2744 11.3507 11.3507 11.3765 11.3765 k = 0.3951 0.3951 0.3951 ( 1616 PWs) bands (ev): -40.0331 -40.0331 -19.0929 -19.0929 -18.5924 -18.5924 -18.5909 -18.5909 5.7024 5.7024 7.2026 7.2026 7.2095 7.2095 10.2356 10.2356 11.2532 11.2532 11.4038 11.4038 11.4323 11.4323 k = 0.4012 0.4012 0.4012 ( 1628 PWs) bands (ev): -40.0326 -40.0326 -19.0941 -19.0941 -18.5937 -18.5937 -18.5922 -18.5922 5.7991 5.7991 7.1723 7.1723 7.1790 7.1790 10.1824 10.1824 11.2636 11.2636 11.4598 11.4598 11.4895 11.4895 k = 0.4074 0.4074 0.4074 ( 1622 PWs) bands (ev): -40.0322 -40.0322 -19.0953 -19.0953 -18.5948 -18.5948 -18.5935 -18.5935 5.8954 5.8954 7.1436 7.1436 7.1501 7.1501 10.1055 10.1055 11.3017 11.3017 11.5176 11.5176 11.5481 11.5481 k = 0.4136 0.4136 0.4136 ( 1616 PWs) bands (ev): -40.0318 -40.0318 -19.0963 -19.0963 -18.5958 -18.5958 -18.5947 -18.5947 5.9909 5.9909 7.1166 7.1166 7.1229 7.1229 10.0118 10.0118 11.3604 11.3604 11.5767 11.5767 11.6079 11.6079 k = 0.4198 0.4198 0.4198 ( 1616 PWs) bands (ev): -40.0314 -40.0314 -19.0973 -19.0973 -18.5968 -18.5968 -18.5959 -18.5959 6.0855 6.0855 7.0911 7.0911 7.0973 7.0973 9.9077 9.9077 11.4330 11.4330 11.6370 11.6370 11.6687 11.6687 k = 0.4259 0.4259 0.4259 ( 1613 PWs) bands (ev): -40.0311 -40.0311 -19.0983 -19.0983 -18.5977 -18.5977 -18.5969 -18.5969 6.1788 6.1788 7.0674 7.0674 7.0734 7.0734 9.7978 9.7978 11.5145 11.5145 11.6982 11.6982 11.7302 11.7302 k = 0.4321 0.4321 0.4321 ( 1610 PWs) bands (ev): -40.0308 -40.0308 -19.0991 -19.0991 -18.5986 -18.5986 -18.5979 -18.5979 6.2707 6.2707 7.0454 7.0454 7.0513 7.0513 9.6857 9.6857 11.6009 11.6009 11.7601 11.7601 11.7922 11.7922 k = 0.4383 0.4383 0.4383 ( 1610 PWs) bands (ev): -40.0305 -40.0305 -19.0999 -19.0999 -18.5993 -18.5993 -18.5988 -18.5988 6.3605 6.3605 7.0253 7.0253 7.0310 7.0310 9.5737 9.5737 11.6891 11.6891 11.8228 11.8228 11.8545 11.8545 k = 0.4444 0.4444 0.4444 ( 1610 PWs) bands (ev): -40.0302 -40.0302 -19.1006 -19.1006 -18.6000 -18.6000 -18.5996 -18.5996 6.4478 6.4478 7.0069 7.0069 7.0125 7.0125 9.4640 9.4640 11.7764 11.7764 11.8859 11.8859 11.9166 11.9166 k = 0.4506 0.4506 0.4506 ( 1610 PWs) bands (ev): -40.0300 -40.0300 -19.1013 -19.1013 -18.6007 -18.6007 -18.6003 -18.6003 6.5319 6.5319 6.9904 6.9904 6.9959 6.9959 9.3582 9.3582 11.8603 11.8603 11.9496 11.9496 11.9780 11.9780 k = 0.4568 0.4568 0.4568 ( 1610 PWs) bands (ev): -40.0297 -40.0297 -19.1019 -19.1019 -18.6013 -18.6013 -18.6010 -18.6010 6.6118 6.6118 6.9757 6.9757 6.9812 6.9812 9.2580 9.2580 11.9382 11.9382 12.0136 12.0136 12.0380 12.0380 k = 0.4630 0.4630 0.4630 ( 1616 PWs) bands (ev): -40.0295 -40.0295 -19.1024 -19.1024 -18.6018 -18.6018 -18.6016 -18.6016 6.6863 6.6863 6.9629 6.9629 6.9683 6.9683 9.1650 9.1650 12.0082 12.0082 12.0772 12.0772 12.0958 12.0958 k = 0.4691 0.4691 0.4691 ( 1616 PWs) bands (ev): -40.0294 -40.0294 -19.1028 -19.1028 -18.6022 -18.6022 -18.6021 -18.6021 6.7540 6.7540 6.9521 6.9521 6.9574 6.9574 9.0810 9.0810 12.0693 12.0693 12.1383 12.1383 12.1503 12.1503 k = 0.4753 0.4753 0.4753 ( 1622 PWs) bands (ev): -40.0293 -40.0293 -19.1032 -19.1032 -18.6025 -18.6025 -18.6025 -18.6025 6.8133 6.8133 6.9432 6.9432 6.9483 6.9483 9.0081 9.0081 12.1216 12.1216 12.1936 12.1936 12.1998 12.1998 k = 0.4815 0.4815 0.4815 ( 1622 PWs) bands (ev): -40.0292 -40.0292 -19.1035 -19.1035 -18.6028 -18.6028 -18.6028 -18.6028 6.8623 6.8623 6.9363 6.9363 6.9414 6.9414 8.9484 8.9484 12.1645 12.1645 12.2401 12.2401 12.2425 12.2425 k = 0.4877 0.4877 0.4877 ( 1625 PWs) bands (ev): -40.0291 -40.0291 -19.1037 -19.1037 -18.6031 -18.6031 -18.6030 -18.6030 6.8989 6.8989 6.9316 6.9316 6.9363 6.9363 8.9037 8.9037 12.1969 12.1969 12.2753 12.2753 12.2758 12.2758 k = 0.4938 0.4938 0.4938 ( 1640 PWs) bands (ev): -40.0290 -40.0290 -19.1039 -19.1039 -18.6032 -18.6032 -18.6032 -18.6032 6.9202 6.9202 6.9297 6.9297 6.9332 6.9332 8.8761 8.8761 12.2171 12.2171 12.2971 12.2971 12.2972 12.2972 k = 0.5000 0.5000 0.5000 ( 1640 PWs) bands (ev): -40.0290 -40.0290 -19.1039 -19.1039 -18.6033 -18.6033 -18.6033 -18.6033 6.9245 6.9245 6.9322 6.9322 6.9322 6.9322 8.8668 8.8668 12.2240 12.2240 12.3046 12.3046 12.3046 12.3046 k = 0.5000 0.5000 0.5000 ( 1640 PWs) bands (ev): -40.0290 -40.0290 -19.1039 -19.1039 -18.6033 -18.6033 -18.6033 -18.6033 6.9245 6.9245 6.9322 6.9322 6.9322 6.9322 8.8668 8.8668 12.2240 12.2241 12.3046 12.3046 12.3046 12.3046 k = 0.4924 0.5000 0.4924 ( 1640 PWs) bands (ev): -40.0290 -40.0290 -19.1039 -19.1039 -18.6033 -18.6033 -18.6032 -18.6032 6.9203 6.9203 6.9297 6.9297 6.9331 6.9331 8.8762 8.8762 12.2169 12.2169 12.2945 12.2945 12.3000 12.3000 k = 0.4848 0.5000 0.4848 ( 1626 PWs) bands (ev): -40.0291 -40.0291 -19.1037 -19.1037 -18.6032 -18.6032 -18.6029 -18.6029 6.8995 6.8995 6.9310 6.9310 6.9362 6.9362 8.9039 8.9039 12.1948 12.1948 12.2654 12.2654 12.2880 12.2880 k = 0.4773 0.5000 0.4773 ( 1622 PWs) bands (ev): -40.0292 -40.0292 -19.1035 -19.1035 -18.6031 -18.6031 -18.6025 -18.6025 6.8638 6.8638 6.9345 6.9345 6.9415 6.9415 8.9488 8.9488 12.1567 12.1567 12.2203 12.2203 12.2721 12.2721 k = 0.4697 0.5000 0.4697 ( 1618 PWs) bands (ev): -40.0293 -40.0293 -19.1032 -19.1032 -18.6030 -18.6030 -18.6020 -18.6020 6.8161 6.8161 6.9390 6.9390 6.9495 6.9495 9.0090 9.0090 12.1040 12.1040 12.1630 12.1630 12.2538 12.2538 k = 0.4621 0.5000 0.4621 ( 1614 PWs) bands (ev): -40.0294 -40.0294 -19.1028 -19.1028 -18.6029 -18.6029 -18.6013 -18.6013 6.7584 6.7584 6.9444 6.9444 6.9600 6.9600 9.0825 9.0825 12.0387 12.0387 12.0976 12.0976 12.2332 12.2332 k = 0.4545 0.5000 0.4545 ( 1614 PWs) bands (ev): -40.0296 -40.0296 -19.1024 -19.1024 -18.6028 -18.6028 -18.6005 -18.6005 6.6927 6.6927 6.9506 6.9506 6.9729 6.9729 9.1674 9.1674 11.9628 11.9628 12.0279 12.0279 12.2100 12.2100 k = 0.4470 0.5000 0.4470 ( 1614 PWs) bands (ev): -40.0297 -40.0297 -19.1019 -19.1019 -18.6027 -18.6027 -18.5995 -18.5995 6.6208 6.6208 6.9575 6.9575 6.9881 6.9881 9.2618 9.2618 11.8780 11.8780 11.9563 11.9563 12.1843 12.1843 k = 0.4394 0.5000 0.4394 ( 1614 PWs) bands (ev): -40.0300 -40.0300 -19.1013 -19.1013 -18.6026 -18.6026 -18.5985 -18.5985 6.5441 6.5441 6.9650 6.9650 7.0058 7.0058 9.3642 9.3642 11.7866 11.7866 11.8840 11.8840 12.1560 12.1560 k = 0.4318 0.5000 0.4318 ( 1614 PWs) bands (ev): -40.0302 -40.0302 -19.1007 -19.1007 -18.6025 -18.6025 -18.5972 -18.5972 6.4640 6.4640 6.9728 6.9728 7.0258 7.0258 9.4733 9.4733 11.6906 11.6906 11.8114 11.8114 12.1255 12.1255 k = 0.4242 0.5000 0.4242 ( 1614 PWs) bands (ev): -40.0305 -40.0305 -19.1000 -19.1000 -18.6023 -18.6023 -18.5959 -18.5959 6.3814 6.3814 6.9808 6.9808 7.0482 7.0482 9.5877 9.5877 11.5918 11.5918 11.7390 11.7390 12.0931 12.0931 k = 0.4167 0.5000 0.4167 ( 1614 PWs) bands (ev): -40.0308 -40.0308 -19.0992 -19.0992 -18.6021 -18.6021 -18.5944 -18.5944 6.2972 6.2972 6.9885 6.9885 7.0729 7.0729 9.7067 9.7067 11.4918 11.4918 11.6668 11.6668 12.0591 12.0591 k = 0.4091 0.5000 0.4091 ( 1618 PWs) bands (ev): -40.0311 -40.0311 -19.0984 -19.0984 -18.6019 -18.6019 -18.5927 -18.5927 6.2120 6.2120 6.9958 6.9958 7.0999 7.0999 9.8293 9.8293 11.3918 11.3918 11.5953 11.5953 12.0240 12.0240 k = 0.4015 0.5000 0.4015 ( 1610 PWs) bands (ev): -40.0314 -40.0314 -19.0975 -19.0975 -18.6017 -18.6017 -18.5909 -18.5909 6.1264 6.1264 7.0024 7.0024 7.1293 7.1293 9.9546 9.9546 11.2931 11.2931 11.5245 11.5245 11.9884 11.9884 k = 0.3939 0.5000 0.3939 ( 1618 PWs) bands (ev): -40.0318 -40.0318 -19.0965 -19.0965 -18.6015 -18.6015 -18.5891 -18.5891 6.0406 6.0406 7.0076 7.0076 7.1609 7.1609 10.0819 10.0819 11.1965 11.1965 11.4546 11.4546 11.9527 11.9527 k = 0.3864 0.5000 0.3864 ( 1614 PWs) bands (ev): -40.0322 -40.0322 -19.0955 -19.0955 -18.6012 -18.6012 -18.5871 -18.5871 5.9553 5.9553 7.0114 7.0114 7.1948 7.1948 10.2103 10.2103 11.1032 11.1032 11.3858 11.3858 11.9176 11.9176 k = 0.3788 0.5000 0.3788 ( 1610 PWs) bands (ev): -40.0326 -40.0326 -19.0944 -19.0944 -18.6009 -18.6009 -18.5849 -18.5849 5.8706 5.8706 7.0131 7.0131 7.2309 7.2309 10.3387 10.3387 11.0140 11.0140 11.3180 11.3180 11.8842 11.8842 k = 0.3712 0.5000 0.3712 ( 1610 PWs) bands (ev): -40.0330 -40.0330 -19.0933 -19.0933 -18.6006 -18.6006 -18.5827 -18.5827 5.7867 5.7867 7.0122 7.0122 7.2693 7.2693 10.4660 10.4660 10.9298 10.9298 11.2515 11.2515 11.8536 11.8536 k = 0.3636 0.5000 0.3636 ( 1612 PWs) bands (ev): -40.0335 -40.0335 -19.0922 -19.0922 -18.6003 -18.6003 -18.5803 -18.5803 5.7038 5.7038 7.0084 7.0084 7.3098 7.3098 10.5903 10.5903 10.8513 10.8513 11.1863 11.1863 11.8273 11.8273 k = 0.3561 0.5000 0.3561 ( 1612 PWs) bands (ev): -40.0339 -40.0339 -19.0910 -19.0910 -18.5999 -18.5999 -18.5779 -18.5779 5.6222 5.6222 7.0013 7.0013 7.3526 7.3526 10.7089 10.7089 10.7796 10.7796 11.1224 11.1224 11.8080 11.8080 k = 0.3485 0.5000 0.3485 ( 1612 PWs) bands (ev): -40.0344 -40.0344 -19.0897 -19.0897 -18.5996 -18.5996 -18.5753 -18.5753 5.5419 5.5419 6.9903 6.9903 7.3975 7.3975 10.7141 10.7141 10.8197 10.8197 11.0600 11.0600 11.7989 11.7989 k = 0.3409 0.5000 0.3409 ( 1616 PWs) bands (ev): -40.0349 -40.0349 -19.0885 -19.0885 -18.5992 -18.5992 -18.5727 -18.5727 5.4630 5.4630 6.9752 6.9752 7.4446 7.4446 10.6571 10.6571 10.9158 10.9158 10.9995 10.9995 11.8046 11.8046 k = 0.3333 0.5000 0.3333 ( 1616 PWs) bands (ev): -40.0355 -40.0355 -19.0872 -19.0872 -18.5987 -18.5987 -18.5699 -18.5699 5.3856 5.3856 6.9555 6.9555 7.4938 7.4938 10.6083 10.6083 10.9374 10.9374 10.9963 10.9963 11.8304 11.8304 k = 0.3258 0.5000 0.3258 ( 1616 PWs) bands (ev): -40.0360 -40.0360 -19.0859 -19.0859 -18.5983 -18.5983 -18.5671 -18.5671 5.3098 5.3098 6.9312 6.9312 7.5450 7.5450 10.5680 10.5680 10.8802 10.8802 11.0506 11.0506 11.8805 11.8806 k = 0.3182 0.5000 0.3182 ( 1612 PWs) bands (ev): -40.0366 -40.0366 -19.0845 -19.0845 -18.5978 -18.5978 -18.5642 -18.5642 5.2357 5.2357 6.9020 6.9020 7.5984 7.5984 10.5366 10.5366 10.8236 10.8236 11.0820 11.0820 11.9557 11.9558 k = 0.3106 0.5000 0.3106 ( 1614 PWs) bands (ev): -40.0371 -40.0371 -19.0831 -19.0831 -18.5973 -18.5973 -18.5612 -18.5612 5.1633 5.1633 6.8678 6.8678 7.6538 7.6538 10.5141 10.5141 10.7685 10.7685 11.0929 11.0929 12.0529 12.0529 k = 0.3030 0.5000 0.3030 ( 1622 PWs) bands (ev): -40.0377 -40.0377 -19.0818 -19.0818 -18.5968 -18.5968 -18.5582 -18.5582 5.0926 5.0926 6.8288 6.8288 7.7111 7.7111 10.5005 10.5005 10.7149 10.7149 11.0882 11.0882 12.1670 12.1670 k = 0.2955 0.5000 0.2955 ( 1622 PWs) bands (ev): -40.0383 -40.0383 -19.0804 -19.0804 -18.5962 -18.5962 -18.5551 -18.5551 5.0237 5.0237 6.7850 6.7850 7.7704 7.7704 10.4958 10.4958 10.6629 10.6629 11.0725 11.0725 12.2934 12.2934 k = 0.2879 0.5000 0.2879 ( 1610 PWs) bands (ev): -40.0389 -40.0389 -19.0789 -19.0789 -18.5956 -18.5956 -18.5519 -18.5519 4.9567 4.9567 6.7368 6.7368 7.8317 7.8317 10.4997 10.4997 10.6126 10.6126 11.0495 11.0495 12.4284 12.4284 k = 0.2803 0.5000 0.2803 ( 1610 PWs) bands (ev): -40.0395 -40.0395 -19.0775 -19.0775 -18.5950 -18.5950 -18.5487 -18.5487 4.8915 4.8915 6.6844 6.6844 7.8947 7.8947 10.5112 10.5112 10.5645 10.5645 11.0216 11.0216 12.5695 12.5695 k = 0.2727 0.5000 0.2727 ( 1610 PWs) bands (ev): -40.0401 -40.0401 -19.0761 -19.0761 -18.5944 -18.5944 -18.5455 -18.5455 4.8280 4.8280 6.6282 6.6282 7.9595 7.9595 10.5106 10.5106 10.5379 10.5379 10.9905 10.9905 12.7150 12.7150 k = 0.2652 0.5000 0.2652 ( 1602 PWs) bands (ev): -40.0407 -40.0407 -19.0746 -19.0746 -18.5937 -18.5937 -18.5422 -18.5422 4.7665 4.7665 6.5688 6.5688 8.0260 8.0260 10.4679 10.4679 10.5626 10.5626 10.9575 10.9575 12.8636 12.8637 k = 0.2576 0.5000 0.2576 ( 1610 PWs) bands (ev): -40.0413 -40.0413 -19.0733 -19.0733 -18.5930 -18.5930 -18.5389 -18.5389 4.7068 4.7068 6.5063 6.5063 8.0940 8.0940 10.4239 10.4239 10.5969 10.5969 10.9232 10.9232 13.0146 13.0146 k = 0.2500 0.5000 0.2500 ( 1622 PWs) bands (ev): -40.0419 -40.0419 -19.0720 -19.0720 -18.5924 -18.5924 -18.5357 -18.5357 4.6489 4.6489 6.4414 6.4414 8.1637 8.1637 10.3809 10.3809 10.6378 10.6378 10.8882 10.8882 13.1671 13.1671 k = 0.2424 0.5000 0.2424 ( 1618 PWs) bands (ev): -40.0426 -40.0426 -19.0706 -19.0706 -18.5916 -18.5916 -18.5323 -18.5323 4.5930 4.5930 6.3746 6.3746 8.2350 8.2350 10.3395 10.3395 10.6847 10.6847 10.8530 10.8530 13.2456 13.2456 k = 0.2348 0.5000 0.2348 ( 1606 PWs) bands (ev): -40.0432 -40.0432 -19.0692 -19.0692 -18.5908 -18.5908 -18.5289 -18.5289 4.5391 4.5391 6.3063 6.3063 8.3077 8.3077 10.2997 10.2997 10.7367 10.7367 10.8181 10.8181 13.2398 13.2398 k = 0.2273 0.5000 0.2273 ( 1606 PWs) bands (ev): -40.0438 -40.0438 -19.0678 -19.0678 -18.5901 -18.5901 -18.5256 -18.5256 4.4868 4.4868 6.2369 6.2369 8.3818 8.3818 10.2613 10.2613 10.7801 10.7801 10.7968 10.7968 13.2337 13.2337 k = 0.2197 0.5000 0.2197 ( 1606 PWs) bands (ev): -40.0444 -40.0444 -19.0665 -19.0665 -18.5893 -18.5893 -18.5223 -18.5223 4.4365 4.4365 6.1669 6.1669 8.4570 8.4570 10.2244 10.2244 10.7481 10.7481 10.8554 10.8554 13.2277 13.2277 k = 0.2121 0.5000 0.2121 ( 1614 PWs) bands (ev): -40.0450 -40.0450 -19.0653 -19.0653 -18.5885 -18.5885 -18.5191 -18.5191 4.3880 4.3880 6.0965 6.0965 8.5334 8.5334 10.1888 10.1888 10.7144 10.7144 10.9197 10.9197 13.2216 13.2216 k = 0.2045 0.5000 0.2045 ( 1610 PWs) bands (ev): -40.0456 -40.0456 -19.0640 -19.0640 -18.5877 -18.5877 -18.5158 -18.5158 4.3413 4.3413 6.0264 6.0264 8.6108 8.6108 10.1549 10.1549 10.6814 10.6814 10.9871 10.9871 13.2157 13.2157 k = 0.1970 0.5000 0.1970 ( 1610 PWs) bands (ev): -40.0462 -40.0462 -19.0628 -19.0628 -18.5869 -18.5869 -18.5125 -18.5125 4.2965 4.2965 5.9566 5.9566 8.6890 8.6890 10.1224 10.1224 10.6492 10.6492 11.0569 11.0569 13.2099 13.2099 k = 0.1894 0.5000 0.1894 ( 1610 PWs) bands (ev): -40.0468 -40.0468 -19.0616 -19.0616 -18.5861 -18.5861 -18.5094 -18.5094 4.2536 4.2536 5.8876 5.8876 8.7680 8.7680 10.0913 10.0913 10.6179 10.6179 11.1286 11.1286 13.2043 13.2043 k = 0.1818 0.5000 0.1818 ( 1610 PWs) bands (ev): -40.0473 -40.0473 -19.0605 -19.0605 -18.5853 -18.5853 -18.5062 -18.5062 4.2124 4.2124 5.8197 5.8197 8.8476 8.8476 10.0616 10.0616 10.5876 10.5876 11.2017 11.2017 13.1989 13.1989 k = 0.1742 0.5000 0.1742 ( 1606 PWs) bands (ev): -40.0479 -40.0479 -19.0593 -19.0593 -18.5844 -18.5844 -18.5031 -18.5031 4.1731 4.1731 5.7530 5.7530 8.9276 8.9276 10.0333 10.0333 10.5583 10.5583 11.2757 11.2757 13.1937 13.1937 k = 0.1667 0.5000 0.1667 ( 1596 PWs) bands (ev): -40.0484 -40.0484 -19.0582 -19.0582 -18.5836 -18.5836 -18.5001 -18.5001 4.1357 4.1357 5.6879 5.6879 9.0078 9.0078 10.0065 10.0065 10.5300 10.5300 11.3500 11.3500 13.1887 13.1887 k = 0.1591 0.5000 0.1591 ( 1608 PWs) bands (ev): -40.0490 -40.0490 -19.0572 -19.0572 -18.5828 -18.5828 -18.4972 -18.4972 4.0999 4.0999 5.6244 5.6244 9.0880 9.0880 9.9808 9.9808 10.5028 10.5028 11.4241 11.4241 13.1841 13.1841 k = 0.1515 0.5000 0.1515 ( 1608 PWs) bands (ev): -40.0495 -40.0495 -19.0563 -19.0563 -18.5820 -18.5820 -18.4944 -18.4944 4.0660 4.0660 5.5629 5.5629 9.1680 9.1680 9.9567 9.9567 10.4767 10.4767 11.4976 11.4976 13.1797 13.1797 k = 0.1439 0.5000 0.1439 ( 1608 PWs) bands (ev): -40.0500 -40.0500 -19.0553 -19.0553 -18.5812 -18.5812 -18.4916 -18.4916 4.0338 4.0338 5.5035 5.5035 9.2476 9.2476 9.9338 9.9338 10.4519 10.4519 11.5701 11.5701 13.1758 13.1758 k = 0.1364 0.5000 0.1364 ( 1608 PWs) bands (ev): -40.0505 -40.0505 -19.0544 -19.0544 -18.5804 -18.5804 -18.4889 -18.4889 4.0033 4.0033 5.4464 5.4464 9.3264 9.3264 9.9123 9.9123 10.4281 10.4281 11.6411 11.6411 13.1721 13.1721 k = 0.1288 0.5000 0.1288 ( 1606 PWs) bands (ev): -40.0509 -40.0509 -19.0536 -19.0536 -18.5796 -18.5796 -18.4864 -18.4864 3.9746 3.9746 5.3916 5.3916 9.4043 9.4043 9.8922 9.8922 10.4056 10.4056 11.7101 11.7101 13.1689 13.1689 k = 0.1212 0.5000 0.1212 ( 1606 PWs) bands (ev): -40.0514 -40.0514 -19.0528 -19.0528 -18.5789 -18.5789 -18.4839 -18.4839 3.9476 3.9476 5.3394 5.3394 9.4809 9.4809 9.8732 9.8732 10.3843 10.3843 11.7769 11.7769 13.1661 13.1661 k = 0.1136 0.5000 0.1136 ( 1610 PWs) bands (ev): -40.0518 -40.0518 -19.0520 -19.0520 -18.5782 -18.5782 -18.4816 -18.4816 3.9223 3.9223 5.2899 5.2899 9.5559 9.5559 9.8554 9.8554 10.3643 10.3643 11.8409 11.8409 13.1637 13.1637 k = 0.1061 0.5000 0.1061 ( 1610 PWs) bands (ev): -40.0522 -40.0522 -19.0513 -19.0513 -18.5775 -18.5775 -18.4794 -18.4794 3.8987 3.8987 5.2431 5.2431 9.6289 9.6289 9.8390 9.8390 10.3455 10.3455 11.9019 11.9019 13.1618 13.1618 k = 0.0985 0.5000 0.0985 ( 1610 PWs) bands (ev): -40.0526 -40.0526 -19.0507 -19.0507 -18.5769 -18.5769 -18.4773 -18.4773 3.8768 3.8768 5.1991 5.1991 9.6996 9.6996 9.8238 9.8238 10.3279 10.3279 11.9595 11.9595 13.1603 13.1603 k = 0.0909 0.5000 0.0909 ( 1614 PWs) bands (ev): -40.0529 -40.0529 -19.0501 -19.0501 -18.5763 -18.5763 -18.4753 -18.4753 3.8566 3.8566 5.1581 5.1581 9.7673 9.7673 9.8099 9.8099 10.3116 10.3116 12.0136 12.0136 13.1592 13.1592 k = 0.0833 0.5000 0.0833 ( 1622 PWs) bands (ev): -40.0532 -40.0532 -19.0496 -19.0496 -18.5757 -18.5757 -18.4736 -18.4736 3.8380 3.8380 5.1201 5.1201 9.7963 9.7963 9.8328 9.8328 10.2966 10.2966 12.0637 12.0637 13.1585 13.1585 k = 0.0758 0.5000 0.0758 ( 1618 PWs) bands (ev): -40.0535 -40.0535 -19.0490 -19.0490 -18.5752 -18.5752 -18.4719 -18.4719 3.8211 3.8211 5.0852 5.0852 9.7849 9.7849 9.8938 9.8938 10.2829 10.2829 12.1099 12.1099 13.1581 13.1581 k = 0.0682 0.5000 0.0682 ( 1618 PWs) bands (ev): -40.0538 -40.0538 -19.0486 -19.0486 -18.5747 -18.5747 -18.4703 -18.4703 3.8058 3.8058 5.0535 5.0535 9.7744 9.7744 9.9509 9.9509 10.2705 10.2705 12.1518 12.1518 13.1581 13.1581 k = 0.0606 0.5000 0.0606 ( 1614 PWs) bands (ev): -40.0540 -40.0540 -19.0481 -19.0481 -18.5742 -18.5742 -18.4689 -18.4689 3.7922 3.7922 5.0249 5.0249 9.7651 9.7651 10.0036 10.0036 10.2595 10.2595 12.1894 12.1894 13.1584 13.1584 k = 0.0530 0.5000 0.0530 ( 1618 PWs) bands (ev): -40.0543 -40.0543 -19.0478 -19.0478 -18.5738 -18.5738 -18.4677 -18.4677 3.7802 3.7802 4.9996 4.9996 9.7567 9.7567 10.0514 10.0514 10.2497 10.2497 12.2227 12.2227 13.1589 13.1589 k = 0.0455 0.5000 0.0455 ( 1618 PWs) bands (ev): -40.0545 -40.0545 -19.0475 -19.0475 -18.5734 -18.5734 -18.4666 -18.4666 3.7698 3.7698 4.9776 4.9776 9.7496 9.7496 10.0938 10.0938 10.2412 10.2412 12.2514 12.2514 13.1595 13.1595 k = 0.0379 0.5000 0.0379 ( 1628 PWs) bands (ev): -40.0546 -40.0546 -19.0473 -19.0473 -18.5732 -18.5732 -18.4658 -18.4658 3.7610 3.7610 4.9589 4.9589 9.7435 9.7435 10.1304 10.1304 10.2340 10.2340 12.2758 12.2758 13.1602 13.1602 k = 0.0303 0.5000 0.0303 ( 1634 PWs) bands (ev): -40.0547 -40.0547 -19.0471 -19.0471 -18.5729 -18.5729 -18.4651 -18.4651 3.7538 3.7538 4.9436 4.9436 9.7386 9.7386 10.1608 10.1608 10.2284 10.2284 12.2956 12.2956 13.1609 13.1609 k = 0.0227 0.5000 0.0227 ( 1630 PWs) bands (ev): -40.0548 -40.0548 -19.0469 -19.0469 -18.5727 -18.5727 -18.4644 -18.4644 3.7482 3.7482 4.9317 4.9317 9.7348 9.7348 10.1845 10.1845 10.2243 10.2243 12.3110 12.3110 13.1616 13.1616 k = 0.0152 0.5000 0.0152 ( 1622 PWs) bands (ev): -40.0549 -40.0549 -19.0467 -19.0467 -18.5726 -18.5726 -18.4640 -18.4640 3.7442 3.7442 4.9231 4.9231 9.7322 9.7322 10.2008 10.2008 10.2222 10.2222 12.3220 12.3220 13.1621 13.1621 k = 0.0076 0.5000 0.0076 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0467 -19.0467 -18.5725 -18.5725 -18.4637 -18.4637 3.7419 3.7419 4.9180 4.9180 9.7306 9.7306 10.2088 10.2088 10.2228 10.2228 12.3286 12.3286 13.1624 13.1624 k = 0.0000 0.5000-0.0000 ( 1622 PWs) bands (ev): -40.0550 -40.0550 -19.0466 -19.0466 -18.5724 -18.5724 -18.4636 -18.4636 3.7411 3.7411 4.9163 4.9163 9.7301 9.7301 10.2106 10.2106 10.2240 10.2240 12.3308 12.3308 13.1625 13.1625 k = 0.5000 0.5000-0.0000 ( 1628 PWs) bands (ev): -40.0419 -40.0419 -19.0802 -19.0802 -18.6251 -18.6251 -18.4961 -18.4961 4.7465 4.7465 7.5402 7.5402 7.5609 7.5609 8.6285 8.6285 10.9611 10.9611 10.9718 10.9718 13.0495 13.0495 k = 0.5000 0.5000 0.0106 ( 1628 PWs) bands (ev): -40.0418 -40.0418 -19.0802 -19.0802 -18.6251 -18.6251 -18.4962 -18.4962 4.7478 4.7478 7.5394 7.5394 7.5601 7.5601 8.6308 8.6308 10.9623 10.9623 10.9730 10.9730 13.0495 13.0495 k = 0.5000 0.5000 0.0213 ( 1628 PWs) bands (ev): -40.0418 -40.0418 -19.0802 -19.0802 -18.6250 -18.6250 -18.4966 -18.4966 4.7518 4.7518 7.5371 7.5371 7.5576 7.5576 8.6377 8.6377 10.9659 10.9659 10.9767 10.9767 13.0497 13.0497 k = 0.5000 0.5000 0.0319 ( 1628 PWs) bands (ev): -40.0417 -40.0417 -19.0803 -19.0803 -18.6249 -18.6249 -18.4973 -18.4973 4.7585 4.7585 7.5332 7.5332 7.5536 7.5536 8.6493 8.6493 10.9717 10.9717 10.9828 10.9828 13.0501 13.0501 k = 0.5000 0.5000 0.0426 ( 1632 PWs) bands (ev): -40.0416 -40.0416 -19.0804 -19.0804 -18.6247 -18.6247 -18.4982 -18.4982 4.7679 4.7679 7.5278 7.5278 7.5479 7.5479 8.6653 8.6653 10.9799 10.9799 10.9914 10.9914 13.0506 13.0506 k = 0.5000 0.5000 0.0532 ( 1632 PWs) bands (ev): -40.0415 -40.0415 -19.0806 -19.0806 -18.6245 -18.6245 -18.4994 -18.4994 4.7799 4.7799 7.5210 7.5210 7.5407 7.5407 8.6861 8.6861 10.9904 10.9904 11.0023 11.0023 13.0513 13.0513 k = 0.5000 0.5000 0.0638 ( 1624 PWs) bands (ev): -40.0414 -40.0414 -19.0807 -19.0807 -18.6242 -18.6242 -18.5008 -18.5008 4.7947 4.7947 7.5127 7.5127 7.5320 7.5320 8.7114 8.7114 11.0033 11.0033 11.0156 11.0156 13.0520 13.0520 k = 0.5000 0.5000 0.0745 ( 1624 PWs) bands (ev): -40.0412 -40.0412 -19.0809 -19.0809 -18.6239 -18.6239 -18.5024 -18.5024 4.8121 4.8121 7.5030 7.5030 7.5218 7.5218 8.7412 8.7412 11.0182 11.0182 11.0312 11.0312 13.0529 13.0529 k = 0.5000 0.5000 0.0851 ( 1624 PWs) bands (ev): -40.0410 -40.0410 -19.0812 -19.0812 -18.6235 -18.6235 -18.5043 -18.5043 4.8321 4.8321 7.4920 7.4920 7.5103 7.5103 8.7756 8.7756 11.0354 11.0354 11.0490 11.0490 13.0540 13.0540 k = 0.5000 0.5000 0.0957 ( 1632 PWs) bands (ev): -40.0407 -40.0407 -19.0815 -19.0815 -18.6232 -18.6232 -18.5064 -18.5064 4.8547 4.8547 7.4797 7.4797 7.4974 7.4974 8.8143 8.8143 11.0546 11.0546 11.0689 11.0689 13.0551 13.0551 k = 0.5000 0.5000 0.1064 ( 1624 PWs) bands (ev): -40.0405 -40.0405 -19.0818 -19.0818 -18.6228 -18.6228 -18.5087 -18.5087 4.8800 4.8800 7.4664 7.4664 7.4833 7.4833 8.8578 8.8578 11.0759 11.0759 11.0910 11.0910 13.0564 13.0564 k = 0.5000 0.5000 0.1170 ( 1616 PWs) bands (ev): -40.0402 -40.0402 -19.0821 -19.0821 -18.6222 -18.6222 -18.5111 -18.5111 4.9080 4.9080 7.4519 7.4519 7.4681 7.4681 8.9055 8.9055 11.0992 11.0992 11.1152 11.1152 13.0577 13.0577 k = 0.5000 0.5000 0.1277 ( 1616 PWs) bands (ev): -40.0399 -40.0399 -19.0825 -19.0825 -18.6217 -18.6217 -18.5138 -18.5138 4.9386 4.9386 7.4364 7.4364 7.4519 7.4519 8.9575 8.9575 11.1243 11.1243 11.1413 11.1413 13.0591 13.0591 k = 0.5000 0.5000 0.1383 ( 1624 PWs) bands (ev): -40.0396 -40.0396 -19.0829 -19.0829 -18.6212 -18.6212 -18.5167 -18.5167 4.9716 4.9716 7.4200 7.4200 7.4347 7.4347 9.0137 9.0137 11.1513 11.1513 11.1692 11.1692 13.0600 13.0600 k = 0.5000 0.5000 0.1489 ( 1616 PWs) bands (ev): -40.0393 -40.0393 -19.0834 -19.0834 -18.6206 -18.6206 -18.5197 -18.5197 5.0074 5.0074 7.4028 7.4028 7.4167 7.4167 9.0742 9.0742 11.1801 11.1801 11.1990 11.1990 12.9993 12.9993 k = 0.5000 0.5000 0.1596 ( 1616 PWs) bands (ev): -40.0389 -40.0389 -19.0839 -19.0839 -18.6200 -18.6200 -18.5228 -18.5228 5.0456 5.0456 7.3849 7.3849 7.3979 7.3979 9.1387 9.1387 11.2105 11.2105 11.2305 11.2305 12.8546 12.8546 k = 0.5000 0.5000 0.1702 ( 1616 PWs) bands (ev): -40.0385 -40.0385 -19.0844 -19.0844 -18.6194 -18.6194 -18.5261 -18.5261 5.0864 5.0864 7.3663 7.3663 7.3785 7.3785 9.2074 9.2074 11.2424 11.2424 11.2635 11.2635 12.7056 12.7056 k = 0.5000 0.5000 0.1809 ( 1616 PWs) bands (ev): -40.0382 -40.0382 -19.0850 -19.0850 -18.6187 -18.6187 -18.5295 -18.5295 5.1298 5.1298 7.3473 7.3473 7.3586 7.3586 9.2800 9.2800 11.2759 11.2759 11.2981 11.2981 12.5538 12.5538 k = 0.5000 0.5000 0.1915 ( 1624 PWs) bands (ev): -40.0378 -40.0378 -19.0856 -19.0856 -18.6181 -18.6181 -18.5330 -18.5330 5.1756 5.1756 7.3277 7.3277 7.3382 7.3382 9.3565 9.3565 11.3107 11.3107 11.3341 11.3341 12.3999 12.3999 k = 0.5000 0.5000 0.2021 ( 1616 PWs) bands (ev): -40.0374 -40.0374 -19.0862 -19.0862 -18.6174 -18.6174 -18.5364 -18.5364 5.2238 5.2238 7.3079 7.3079 7.3175 7.3175 9.4370 9.4370 11.3468 11.3468 11.3714 11.3714 12.2445 12.2445 k = 0.5000 0.5000 0.2128 ( 1616 PWs) bands (ev): -40.0369 -40.0369 -19.0869 -19.0869 -18.6167 -18.6167 -18.5400 -18.5400 5.2745 5.2745 7.2878 7.2878 7.2966 7.2966 9.5211 9.5211 11.3841 11.3841 11.4099 11.4099 12.0880 12.0880 k = 0.5000 0.5000 0.2234 ( 1616 PWs) bands (ev): -40.0365 -40.0365 -19.0876 -19.0876 -18.6159 -18.6159 -18.5436 -18.5436 5.3275 5.3275 7.2676 7.2676 7.2755 7.2755 9.6087 9.6087 11.4225 11.4225 11.4495 11.4495 11.9309 11.9309 k = 0.5000 0.5000 0.2340 ( 1600 PWs) bands (ev): -40.0361 -40.0361 -19.0882 -19.0882 -18.6151 -18.6151 -18.5471 -18.5471 5.3831 5.3831 7.2474 7.2474 7.2544 7.2544 9.6999 9.6999 11.4620 11.4620 11.4902 11.4902 11.7736 11.7736 k = 0.5000 0.5000 0.2447 ( 1596 PWs) bands (ev): -40.0357 -40.0357 -19.0890 -19.0890 -18.6144 -18.6144 -18.5507 -18.5507 5.4408 5.4408 7.2272 7.2272 7.2333 7.2333 9.7946 9.7946 11.5021 11.5022 11.5315 11.5315 11.6166 11.6166 k = 0.5000 0.5000 0.2553 ( 1596 PWs) bands (ev): -40.0352 -40.0352 -19.0897 -19.0897 -18.6137 -18.6137 -18.5543 -18.5543 5.5007 5.5007 7.2071 7.2071 7.2124 7.2124 9.8923 9.8923 11.4594 11.4594 11.5430 11.5430 11.5741 11.5741 k = 0.5000 0.5000 0.2660 ( 1604 PWs) bands (ev): -40.0348 -40.0348 -19.0906 -19.0906 -18.6130 -18.6130 -18.5579 -18.5579 5.5628 5.5628 7.1871 7.1871 7.1916 7.1916 9.9931 9.9931 11.3035 11.3035 11.5845 11.5845 11.6167 11.6167 k = 0.5000 0.5000 0.2766 ( 1604 PWs) bands (ev): -40.0344 -40.0344 -19.0914 -19.0914 -18.6122 -18.6122 -18.5614 -18.5614 5.6270 5.6270 7.1675 7.1675 7.1712 7.1712 10.0969 10.0969 11.1486 11.1486 11.6265 11.6265 11.6599 11.6599 k = 0.5000 0.5000 0.2872 ( 1604 PWs) bands (ev): -40.0340 -40.0340 -19.0922 -19.0922 -18.6115 -18.6115 -18.5648 -18.5648 5.6931 5.6931 7.1483 7.1483 7.1512 7.1512 10.2035 10.2035 10.9950 10.9950 11.6687 11.6687 11.7034 11.7034 k = 0.5000 0.5000 0.2979 ( 1604 PWs) bands (ev): -40.0336 -40.0336 -19.0931 -19.0931 -18.6108 -18.6108 -18.5682 -18.5682 5.7612 5.7612 7.1295 7.1295 7.1317 7.1317 10.3126 10.3126 10.8429 10.8429 11.7111 11.7111 11.7471 11.7471 k = 0.5000 0.5000 0.3085 ( 1612 PWs) bands (ev): -40.0331 -40.0331 -19.0939 -19.0939 -18.6101 -18.6101 -18.5715 -18.5715 5.8311 5.8311 7.1111 7.1111 7.1126 7.1126 10.4241 10.4241 10.6928 10.6928 11.7535 11.7535 11.7907 11.7907 k = 0.5000 0.5000 0.3191 ( 1612 PWs) bands (ev): -40.0328 -40.0328 -19.0948 -19.0948 -18.6095 -18.6095 -18.5747 -18.5747 5.9026 5.9026 7.0934 7.0934 7.0942 7.0942 10.5378 10.5378 10.5447 10.5447 11.7957 11.7957 11.8341 11.8341 k = 0.5000 0.5000 0.3298 ( 1612 PWs) bands (ev): -40.0324 -40.0324 -19.0956 -19.0956 -18.6088 -18.6088 -18.5777 -18.5777 5.9756 5.9756 7.0764 7.0764 7.0765 7.0765 10.3991 10.3991 10.6535 10.6535 11.8374 11.8374 11.8771 11.8771 k = 0.5000 0.5000 0.3404 ( 1616 PWs) bands (ev): -40.0320 -40.0320 -19.0965 -19.0965 -18.6082 -18.6082 -18.5807 -18.5807 6.0499 6.0499 7.0596 7.0596 7.0601 7.0601 10.2561 10.2561 10.7709 10.7709 11.8786 11.8786 11.9195 11.9195 k = 0.5000 0.5000 0.3511 ( 1616 PWs) bands (ev): -40.0316 -40.0316 -19.0973 -19.0973 -18.6076 -18.6076 -18.5834 -18.5834 6.1253 6.1253 7.0435 7.0435 7.0446 7.0446 10.1162 10.1162 10.8897 10.8897 11.9190 11.9190 11.9611 11.9611 k = 0.5000 0.5000 0.3617 ( 1604 PWs) bands (ev): -40.0313 -40.0313 -19.0980 -19.0980 -18.6070 -18.6070 -18.5859 -18.5859 6.2014 6.2014 7.0284 7.0284 7.0300 7.0300 9.9797 9.9797 11.0098 11.0098 11.9583 11.9583 12.0016 12.0016 k = 0.5000 0.5000 0.3723 ( 1604 PWs) bands (ev): -40.0310 -40.0310 -19.0988 -19.0988 -18.6064 -18.6064 -18.5884 -18.5884 6.2779 6.2779 7.0141 7.0141 7.0162 7.0162 9.8470 9.8470 11.1304 11.1304 11.9963 11.9963 12.0407 12.0407 k = 0.5000 0.5000 0.3830 ( 1604 PWs) bands (ev): -40.0307 -40.0307 -19.0995 -19.0995 -18.6059 -18.6059 -18.5907 -18.5907 6.3543 6.3543 7.0007 7.0007 7.0033 7.0033 9.7186 9.7186 11.2514 11.2514 12.0328 12.0328 12.0781 12.0781 k = 0.5000 0.5000 0.3936 ( 1604 PWs) bands (ev): -40.0304 -40.0304 -19.1002 -19.1002 -18.6054 -18.6054 -18.5928 -18.5928 6.4303 6.4303 6.9884 6.9884 6.9914 6.9914 9.5951 9.5951 11.3722 11.3722 12.0675 12.0675 12.1137 12.1137 k = 0.5000 0.5000 0.4043 ( 1604 PWs) bands (ev): -40.0302 -40.0302 -19.1008 -19.1008 -18.6050 -18.6050 -18.5947 -18.5947 6.5050 6.5050 6.9771 6.9771 6.9805 6.9805 9.4772 9.4772 11.4923 11.4923 12.1001 12.1001 12.1472 12.1472 k = 0.5000 0.5000 0.4149 ( 1604 PWs) bands (ev): -40.0299 -40.0299 -19.1014 -19.1014 -18.6046 -18.6046 -18.5964 -18.5964 6.5777 6.5777 6.9669 6.9669 6.9707 6.9707 9.3658 9.3658 11.6109 11.6109 12.1304 12.1304 12.1781 12.1781 k = 0.5000 0.5000 0.4255 ( 1604 PWs) bands (ev): -40.0297 -40.0297 -19.1019 -19.1019 -18.6043 -18.6043 -18.5980 -18.5980 6.6475 6.6475 6.9578 6.9578 6.9619 6.9619 9.2617 9.2617 11.7270 11.7270 12.1581 12.1581 12.2063 12.2063 k = 0.5000 0.5000 0.4362 ( 1612 PWs) bands (ev): -40.0295 -40.0295 -19.1024 -19.1024 -18.6040 -18.6040 -18.5993 -18.5993 6.7129 6.7129 6.9499 6.9499 6.9542 6.9542 9.1664 9.1664 11.8393 11.8393 12.1832 12.1832 12.2314 12.2314 k = 0.5000 0.5000 0.4468 ( 1612 PWs) bands (ev): -40.0294 -40.0294 -19.1028 -19.1028 -18.6038 -18.6038 -18.6005 -18.6005 6.7728 6.7728 6.9431 6.9431 6.9477 6.9477 9.0812 9.0812 11.9460 11.9460 12.2056 12.2056 12.2532 12.2532 k = 0.5000 0.5000 0.4574 ( 1612 PWs) bands (ev): -40.0293 -40.0293 -19.1032 -19.1032 -18.6035 -18.6035 -18.6014 -18.6014 6.8256 6.8256 6.9376 6.9376 6.9423 6.9423 9.0077 9.0077 12.0439 12.0439 12.2256 12.2256 12.2714 12.2714 k = 0.5000 0.5000 0.4681 ( 1612 PWs) bands (ev): -40.0292 -40.0292 -19.1034 -19.1034 -18.6034 -18.6034 -18.6022 -18.6022 6.8693 6.8693 6.9333 6.9333 6.9381 6.9381 8.9479 8.9479 12.1276 12.1276 12.2449 12.2449 12.2858 12.2858 k = 0.5000 0.5000 0.4787 ( 1632 PWs) bands (ev): -40.0291 -40.0291 -19.1037 -19.1037 -18.6033 -18.6033 -18.6028 -18.6028 6.9017 6.9017 6.9302 6.9302 6.9348 6.9348 8.9034 8.9034 12.1875 12.1875 12.2673 12.2673 12.2962 12.2962 k = 0.5000 0.5000 0.4894 ( 1640 PWs) bands (ev): -40.0290 -40.0290 -19.1039 -19.1039 -18.6033 -18.6033 -18.6032 -18.6032 6.9208 6.9208 6.9296 6.9296 6.9328 6.9328 8.8760 8.8760 12.2166 12.2166 12.2928 12.2928 12.3025 12.3025 k = 0.5000 0.5000 0.5000 ( 1640 PWs) bands (ev): -40.0290 -40.0290 -19.1039 -19.1039 -18.6033 -18.6033 -18.6033 -18.6033 6.9245 6.9245 6.9322 6.9322 6.9322 6.9322 8.8668 8.8668 12.2240 12.2241 12.3046 12.3046 12.3046 12.3046 Writing output data file ScAl.save init_run : 0.16s CPU 0.33s WALL ( 1 calls) electrons : 42.00s CPU 43.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 41.99s CPU 43.15s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 360 calls) cegterg : 36.21s CPU 37.04s WALL ( 494 calls) Called by sum_band: Called by *egterg: h_psi : 16.54s CPU 17.24s WALL ( 7990 calls) s_psi : 0.87s CPU 0.91s WALL ( 7990 calls) g_psi : 0.05s CPU 0.05s WALL ( 7136 calls) cdiaghg : 17.56s CPU 17.87s WALL ( 7496 calls) cegterg:over : 1.11s CPU 1.13s WALL ( 7136 calls) cegterg:upda : 0.91s CPU 0.89s WALL ( 7136 calls) cegterg:last : 0.53s CPU 0.49s WALL ( 1390 calls) cdiaghg:chol : 0.90s CPU 0.93s WALL ( 7496 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 7496 calls) cdiaghg:para : 1.24s CPU 1.27s WALL ( 14992 calls) Called by h_psi: h_psi:vloc : 14.56s CPU 15.18s WALL ( 7990 calls) h_psi:vnl : 1.95s CPU 2.03s WALL ( 7990 calls) add_vuspsi : 1.14s CPU 1.15s WALL ( 7990 calls) General routines calbec : 0.79s CPU 0.86s WALL ( 7990 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 13.46s CPU 14.01s WALL ( 382068 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.10s WALL ( 720 calls) Parallel routines fft_scatter : 7.10s CPU 7.43s WALL ( 382091 calls) PWSCF : 48.54s CPU 57.52s WALL This run was terminated on: 19:40:54 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=