Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:31:52 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: ./YAl3.save/ file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 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 38 23 6 1058 491 80 Max 39 24 8 1062 507 85 Sum 1369 829 249 38161 17845 2969 bravais-lattice index = 14 lattice parameter (alat) = 8.1693 a.u. unit-cell volume = 545.1954 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 39.0000 Ry charge density cutoff = 258.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.169285 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 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 PseudoPot. # 2 for Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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 Al 3.00 26.98150 Al( 1.00) Y 11.00 88.90590 Y( 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= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0035211 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0035211 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0035211 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0035211 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0035211 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0035211 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0035211 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0035211 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0035211 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0035211 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0035211 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0035211 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0035211 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0035211 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0035211 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0035211 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0035211 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0035211 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0035211 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0035211 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0035211 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0035211 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0035211 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0035211 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0035211 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0035211 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0035211 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0035211 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0035211 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0035211 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0035211 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0035211 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0035211 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0035211 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0035211 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0035211 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0035211 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0035211 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0035211 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0035211 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0035211 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0035211 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0035211 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0035211 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0035211 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0035211 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0035211 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0035211 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0035211 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0035211 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0035211 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0035211 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0035211 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0035211 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0035211 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0035211 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0035211 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0035211 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0035211 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0035211 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0035211 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0035211 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0035211 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0035211 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0035211 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0035211 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0035211 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 78) = ( 0.4903846 0.4903846 -0.0000000), wk = 0.0035211 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0035211 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0035211 k( 81) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0035211 k( 82) = ( 0.4519231 0.4519231 -0.0000000), wk = 0.0035211 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0035211 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0035211 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0035211 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0035211 k( 87) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0035211 k( 88) = ( 0.3942308 0.3942308 -0.0000000), wk = 0.0035211 k( 89) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0035211 k( 90) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0035211 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0035211 k( 92) = ( 0.3557692 0.3557692 -0.0000000), wk = 0.0035211 k( 93) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0035211 k( 94) = ( 0.3365385 0.3365385 -0.0000000), wk = 0.0035211 k( 95) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0035211 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0035211 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0035211 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0035211 k( 99) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0035211 k( 100) = ( 0.2788462 0.2788461 -0.0000000), wk = 0.0035211 k( 101) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0035211 k( 102) = ( 0.2596154 0.2596154 -0.0000000), wk = 0.0035211 k( 103) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0035211 k( 104) = ( 0.2403846 0.2403846 -0.0000000), wk = 0.0035211 k( 105) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0035211 k( 106) = ( 0.2211539 0.2211538 -0.0000000), wk = 0.0035211 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0035211 k( 108) = ( 0.2019231 0.2019231 -0.0000000), wk = 0.0035211 k( 109) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0035211 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0035211 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0035211 k( 112) = ( 0.1634615 0.1634615 -0.0000000), wk = 0.0035211 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0035211 k( 114) = ( 0.1442308 0.1442308 -0.0000000), wk = 0.0035211 k( 115) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0035211 k( 116) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0035211 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0035211 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0035211 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0035211 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0035211 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0035211 k( 122) = ( 0.0673077 0.0673077 -0.0000000), wk = 0.0035211 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0035211 k( 124) = ( 0.0480769 0.0480769 -0.0000000), wk = 0.0035211 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0035211 k( 126) = ( 0.0288462 0.0288461 -0.0000000), wk = 0.0035211 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0035211 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035211 k( 132) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035211 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035211 k( 134) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035211 k( 135) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035211 k( 136) = ( 0.0476191 0.0476190 0.0476190), wk = 0.0035211 k( 137) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035211 k( 138) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035211 k( 139) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035211 k( 140) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035211 k( 141) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035211 k( 142) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035211 k( 143) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035211 k( 144) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035211 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035211 k( 146) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035211 k( 147) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035211 k( 148) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035211 k( 149) = ( 0.1507937 0.1507936 0.1507936), wk = 0.0035211 k( 150) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035211 k( 151) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035211 k( 152) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035211 k( 153) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035211 k( 154) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035211 k( 155) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035211 k( 156) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035211 k( 157) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035211 k( 158) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035211 k( 159) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035211 k( 160) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035211 k( 161) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035211 k( 162) = ( 0.2539683 0.2539683 0.2539682), wk = 0.0035211 k( 163) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035211 k( 164) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035211 k( 165) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035211 k( 166) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035211 k( 167) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035211 k( 168) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035211 k( 169) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035211 k( 170) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035211 k( 171) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035211 k( 172) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 173) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035211 k( 174) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035211 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035211 k( 176) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035211 k( 177) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035211 k( 178) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035211 k( 179) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035211 k( 180) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035211 k( 181) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035211 k( 182) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035211 k( 183) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035211 k( 184) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035211 k( 185) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035211 k( 186) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035211 k( 187) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0035211 k( 188) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035211 k( 189) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035211 k( 190) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035211 k( 191) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035211 k( 192) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 195) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035211 k( 196) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035211 k( 197) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035211 k( 198) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035211 k( 199) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035211 k( 200) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035211 k( 201) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035211 k( 202) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035211 k( 203) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035211 k( 204) = ( 0.4038462 0.5000000 0.4038461), wk = 0.0035211 k( 205) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035211 k( 206) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035211 k( 207) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035211 k( 208) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035211 k( 209) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035211 k( 210) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035211 k( 211) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035211 k( 212) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035211 k( 213) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035211 k( 214) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035211 k( 215) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035211 k( 216) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035211 k( 217) = ( 0.2788462 0.5000000 0.2788461), wk = 0.0035211 k( 218) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035211 k( 219) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035211 k( 220) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035211 k( 221) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035211 k( 222) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035211 k( 223) = ( 0.2211539 0.5000000 0.2211538), wk = 0.0035211 k( 224) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035211 k( 225) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035211 k( 226) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035211 k( 227) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035211 k( 228) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035211 k( 229) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035211 k( 230) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035211 k( 231) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035211 k( 232) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035211 k( 233) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035211 k( 234) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035211 k( 235) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035211 k( 236) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035211 k( 237) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035211 k( 238) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035211 k( 239) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035211 k( 240) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035211 k( 241) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035211 k( 242) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035211 k( 243) = ( 0.0288462 0.5000000 0.0288461), wk = 0.0035211 k( 244) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035211 k( 245) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035211 k( 246) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 247) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 248) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035211 k( 249) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035211 k( 250) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035211 k( 251) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035211 k( 252) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035211 k( 253) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035211 k( 254) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035211 k( 255) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035211 k( 256) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035211 k( 257) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035211 k( 258) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035211 k( 259) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035211 k( 260) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035211 k( 261) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035211 k( 262) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035211 k( 263) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035211 k( 264) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035211 k( 265) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035211 k( 266) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035211 k( 267) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035211 k( 268) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035211 k( 269) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035211 k( 270) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035211 k( 271) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035211 k( 273) = ( 0.5000000 0.5000000 0.3513513), wk = 0.0035211 k( 274) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035211 k( 275) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035211 k( 276) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035211 k( 277) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035211 k( 278) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035211 k( 279) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035211 k( 280) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035211 k( 281) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035211 k( 282) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035211 k( 283) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035211 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0035211 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0035211 k( 4) = ( 0.0000000 0.0405405 0.0000000), wk = 0.0035211 k( 5) = ( 0.0000000 0.0540540 0.0000000), wk = 0.0035211 k( 6) = ( 0.0000000 0.0675676 0.0000000), wk = 0.0035211 k( 7) = ( 0.0000000 0.0810811 0.0000000), wk = 0.0035211 k( 8) = ( 0.0000000 0.0945946 0.0000000), wk = 0.0035211 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0035211 k( 10) = ( 0.0000000 0.1216216 0.0000000), wk = 0.0035211 k( 11) = ( 0.0000000 0.1351351 0.0000000), wk = 0.0035211 k( 12) = ( 0.0000000 0.1486486 0.0000000), wk = 0.0035211 k( 13) = ( 0.0000000 0.1621622 0.0000000), wk = 0.0035211 k( 14) = ( 0.0000000 0.1756757 0.0000000), wk = 0.0035211 k( 15) = ( 0.0000000 0.1891892 0.0000000), wk = 0.0035211 k( 16) = ( 0.0000000 0.2027027 0.0000000), wk = 0.0035211 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0035211 k( 18) = ( 0.0000000 0.2297297 0.0000000), wk = 0.0035211 k( 19) = ( 0.0000000 0.2432432 0.0000000), wk = 0.0035211 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0035211 k( 21) = ( 0.0000000 0.2702703 0.0000000), wk = 0.0035211 k( 22) = ( 0.0000000 0.2837838 0.0000000), wk = 0.0035211 k( 23) = ( 0.0000000 0.2972973 0.0000000), wk = 0.0035211 k( 24) = ( 0.0000000 0.3108108 0.0000000), wk = 0.0035211 k( 25) = ( 0.0000000 0.3243243 0.0000000), wk = 0.0035211 k( 26) = ( 0.0000000 0.3378378 0.0000000), wk = 0.0035211 k( 27) = ( 0.0000000 0.3513514 0.0000000), wk = 0.0035211 k( 28) = ( 0.0000000 0.3648649 0.0000000), wk = 0.0035211 k( 29) = ( 0.0000000 0.3783784 0.0000000), wk = 0.0035211 k( 30) = ( 0.0000000 0.3918919 0.0000000), wk = 0.0035211 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0035211 k( 32) = ( 0.0000000 0.4189189 0.0000000), wk = 0.0035211 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0035211 k( 34) = ( 0.0000000 0.4459459 0.0000000), wk = 0.0035211 k( 35) = ( 0.0000000 0.4594595 0.0000000), wk = 0.0035211 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0035211 k( 37) = ( 0.0000000 0.4864865 0.0000000), wk = 0.0035211 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 40) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0035211 k( 41) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0035211 k( 42) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0035211 k( 43) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0035211 k( 44) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0035211 k( 45) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0035211 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0035211 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0035211 k( 48) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0035211 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0035211 k( 50) = ( 0.1486486 0.5000000 0.0000000), wk = 0.0035211 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0035211 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0035211 k( 53) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0035211 k( 54) = ( 0.2027027 0.5000000 0.0000000), wk = 0.0035211 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0035211 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0035211 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0035211 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0035211 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0035211 k( 60) = ( 0.2837838 0.5000000 0.0000000), wk = 0.0035211 k( 61) = ( 0.2972973 0.5000000 0.0000000), wk = 0.0035211 k( 62) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0035211 k( 63) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0035211 k( 64) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0035211 k( 65) = ( 0.3513514 0.5000000 0.0000000), wk = 0.0035211 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0035211 k( 67) = ( 0.3783784 0.5000000 0.0000000), wk = 0.0035211 k( 68) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0035211 k( 69) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0035211 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0035211 k( 71) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0035211 k( 72) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0035211 k( 73) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0035211 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0035211 k( 75) = ( 0.4864865 0.5000000 0.0000000), wk = 0.0035211 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 78) = ( 0.4903846 0.4903846 0.0000000), wk = 0.0035211 k( 79) = ( 0.4807692 0.4807692 0.0000000), wk = 0.0035211 k( 80) = ( 0.4711538 0.4711538 0.0000000), wk = 0.0035211 k( 81) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0035211 k( 82) = ( 0.4519231 0.4519231 0.0000000), wk = 0.0035211 k( 83) = ( 0.4423077 0.4423077 0.0000000), wk = 0.0035211 k( 84) = ( 0.4326923 0.4326923 0.0000000), wk = 0.0035211 k( 85) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0035211 k( 86) = ( 0.4134615 0.4134615 0.0000000), wk = 0.0035211 k( 87) = ( 0.4038462 0.4038462 0.0000000), wk = 0.0035211 k( 88) = ( 0.3942308 0.3942308 0.0000000), wk = 0.0035211 k( 89) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0035211 k( 90) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0035211 k( 91) = ( 0.3653846 0.3653846 0.0000000), wk = 0.0035211 k( 92) = ( 0.3557692 0.3557692 0.0000000), wk = 0.0035211 k( 93) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0035211 k( 94) = ( 0.3365385 0.3365385 0.0000000), wk = 0.0035211 k( 95) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0035211 k( 96) = ( 0.3173077 0.3173077 0.0000000), wk = 0.0035211 k( 97) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0035211 k( 98) = ( 0.2980769 0.2980769 0.0000000), wk = 0.0035211 k( 99) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0035211 k( 100) = ( 0.2788462 0.2788462 0.0000000), wk = 0.0035211 k( 101) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0035211 k( 102) = ( 0.2596154 0.2596154 0.0000000), wk = 0.0035211 k( 103) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0035211 k( 104) = ( 0.2403846 0.2403846 0.0000000), wk = 0.0035211 k( 105) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0035211 k( 106) = ( 0.2211539 0.2211539 0.0000000), wk = 0.0035211 k( 107) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0035211 k( 108) = ( 0.2019231 0.2019231 0.0000000), wk = 0.0035211 k( 109) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0035211 k( 110) = ( 0.1826923 0.1826923 0.0000000), wk = 0.0035211 k( 111) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0035211 k( 112) = ( 0.1634615 0.1634615 0.0000000), wk = 0.0035211 k( 113) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0035211 k( 114) = ( 0.1442308 0.1442308 0.0000000), wk = 0.0035211 k( 115) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0035211 k( 116) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0035211 k( 117) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0035211 k( 118) = ( 0.1057692 0.1057692 0.0000000), wk = 0.0035211 k( 119) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0035211 k( 120) = ( 0.0865385 0.0865385 0.0000000), wk = 0.0035211 k( 121) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0035211 k( 122) = ( 0.0673077 0.0673077 0.0000000), wk = 0.0035211 k( 123) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0035211 k( 124) = ( 0.0480769 0.0480769 0.0000000), wk = 0.0035211 k( 125) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0035211 k( 126) = ( 0.0288462 0.0288462 0.0000000), wk = 0.0035211 k( 127) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0035211 k( 128) = ( 0.0096154 0.0096154 0.0000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035211 k( 132) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035211 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035211 k( 134) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035211 k( 135) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035211 k( 136) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0035211 k( 137) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035211 k( 138) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035211 k( 139) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035211 k( 140) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035211 k( 141) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035211 k( 142) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035211 k( 143) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035211 k( 144) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035211 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035211 k( 146) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035211 k( 147) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035211 k( 148) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035211 k( 149) = ( 0.1507937 0.1507937 0.1507937), wk = 0.0035211 k( 150) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035211 k( 151) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035211 k( 152) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035211 k( 153) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035211 k( 154) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035211 k( 155) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035211 k( 156) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035211 k( 157) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035211 k( 158) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035211 k( 159) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035211 k( 160) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035211 k( 161) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035211 k( 162) = ( 0.2539683 0.2539683 0.2539683), wk = 0.0035211 k( 163) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035211 k( 164) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035211 k( 165) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035211 k( 166) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035211 k( 167) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035211 k( 168) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035211 k( 169) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035211 k( 170) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035211 k( 171) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035211 k( 172) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 173) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035211 k( 174) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035211 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035211 k( 176) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035211 k( 177) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035211 k( 178) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035211 k( 179) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035211 k( 180) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035211 k( 181) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035211 k( 182) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035211 k( 183) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035211 k( 184) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035211 k( 185) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035211 k( 186) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035211 k( 187) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0035211 k( 188) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035211 k( 189) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035211 k( 190) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035211 k( 191) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035211 k( 192) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 195) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035211 k( 196) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035211 k( 197) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035211 k( 198) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035211 k( 199) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035211 k( 200) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035211 k( 201) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035211 k( 202) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035211 k( 203) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035211 k( 204) = ( 0.4038462 0.5000000 0.4038462), wk = 0.0035211 k( 205) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035211 k( 206) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035211 k( 207) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035211 k( 208) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035211 k( 209) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035211 k( 210) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035211 k( 211) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035211 k( 212) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035211 k( 213) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035211 k( 214) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035211 k( 215) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035211 k( 216) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035211 k( 217) = ( 0.2788462 0.5000000 0.2788462), wk = 0.0035211 k( 218) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035211 k( 219) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035211 k( 220) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035211 k( 221) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035211 k( 222) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035211 k( 223) = ( 0.2211539 0.5000000 0.2211539), wk = 0.0035211 k( 224) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035211 k( 225) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035211 k( 226) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035211 k( 227) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035211 k( 228) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035211 k( 229) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035211 k( 230) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035211 k( 231) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035211 k( 232) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035211 k( 233) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035211 k( 234) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035211 k( 235) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035211 k( 236) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035211 k( 237) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035211 k( 238) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035211 k( 239) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035211 k( 240) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035211 k( 241) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035211 k( 242) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035211 k( 243) = ( 0.0288462 0.5000000 0.0288462), wk = 0.0035211 k( 244) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035211 k( 245) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035211 k( 246) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 247) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 248) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035211 k( 249) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035211 k( 250) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035211 k( 251) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035211 k( 252) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035211 k( 253) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035211 k( 254) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035211 k( 255) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035211 k( 256) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035211 k( 257) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035211 k( 258) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035211 k( 259) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035211 k( 260) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035211 k( 261) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035211 k( 262) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035211 k( 263) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035211 k( 264) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035211 k( 265) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035211 k( 266) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035211 k( 267) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035211 k( 268) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035211 k( 269) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035211 k( 270) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035211 k( 271) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035211 k( 273) = ( 0.5000000 0.5000000 0.3513514), wk = 0.0035211 k( 274) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035211 k( 275) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035211 k( 276) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035211 k( 277) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035211 k( 278) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035211 k( 279) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035211 k( 280) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035211 k( 281) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035211 k( 282) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035211 k( 283) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035211 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 Dense grid: 38161 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 17845 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 132, 28) NL pseudopotentials 0.14 Mb ( 66, 136) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1062) G-vector shells 0.00 Mb ( 270) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 132, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.12 Mb ( 136, 2, 28) The potential is recalculated from file : ./YAl3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.9 secs Computing kpt #: 7 total cpu time spent up to now is 3.1 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.6 secs Computing kpt #: 11 total cpu time spent up to now is 3.7 secs Computing kpt #: 12 total cpu time spent up to now is 3.9 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.5 secs Computing kpt #: 17 total cpu time spent up to now is 4.7 secs Computing kpt #: 18 total cpu time spent up to now is 4.8 secs Computing kpt #: 19 total cpu time spent up to now is 4.9 secs Computing kpt #: 20 total cpu time spent up to now is 5.1 secs Computing kpt #: 21 total cpu time spent up to now is 5.2 secs Computing kpt #: 22 total cpu time spent up to now is 5.4 secs Computing kpt #: 23 total cpu time spent up to now is 5.5 secs Computing kpt #: 24 total cpu time spent up to now is 5.6 secs Computing kpt #: 25 total cpu time spent up to now is 5.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.9 secs Computing kpt #: 27 total cpu time spent up to now is 6.1 secs Computing kpt #: 28 total cpu time spent up to now is 6.2 secs Computing kpt #: 29 total cpu time spent up to now is 6.4 secs Computing kpt #: 30 total cpu time spent up to now is 6.5 secs Computing kpt #: 31 total cpu time spent up to now is 6.7 secs Computing kpt #: 32 total cpu time spent up to now is 6.8 secs Computing kpt #: 33 total cpu time spent up to now is 7.0 secs Computing kpt #: 34 total cpu time spent up to now is 7.1 secs Computing kpt #: 35 total cpu time spent up to now is 7.3 secs Computing kpt #: 36 total cpu time spent up to now is 7.4 secs Computing kpt #: 37 total cpu time spent up to now is 7.6 secs Computing kpt #: 38 total cpu time spent up to now is 7.8 secs Computing kpt #: 39 total cpu time spent up to now is 7.9 secs Computing kpt #: 40 total cpu time spent up to now is 8.1 secs Computing kpt #: 41 total cpu time spent up to now is 8.3 secs Computing kpt #: 42 total cpu time spent up to now is 8.4 secs Computing kpt #: 43 total cpu time spent up to now is 8.6 secs Computing kpt #: 44 total cpu time spent up to now is 8.8 secs Computing kpt #: 45 total cpu time spent up to now is 9.0 secs Computing kpt #: 46 total cpu time spent up to now is 9.2 secs Computing kpt #: 47 total cpu time spent up to now is 9.4 secs Computing kpt #: 48 total cpu time spent up to now is 9.5 secs Computing kpt #: 49 total cpu time spent up to now is 9.7 secs Computing kpt #: 50 total cpu time spent up to now is 9.8 secs Computing kpt #: 51 total cpu time spent up to now is 9.9 secs Computing kpt #: 52 total cpu time spent up to now is 10.1 secs Computing kpt #: 53 total cpu time spent up to now is 10.2 secs Computing kpt #: 54 total cpu time spent up to now is 10.4 secs Computing kpt #: 55 total cpu time spent up to now is 10.7 secs Computing kpt #: 56 total cpu time spent up to now is 10.9 secs Computing kpt #: 57 total cpu time spent up to now is 11.0 secs Computing kpt #: 58 total cpu time spent up to now is 11.2 secs Computing kpt #: 59 total cpu time spent up to now is 11.4 secs Computing kpt #: 60 total cpu time spent up to now is 11.5 secs Computing kpt #: 61 total cpu time spent up to now is 11.7 secs Computing kpt #: 62 total cpu time spent up to now is 11.9 secs Computing kpt #: 63 total cpu time spent up to now is 12.1 secs Computing kpt #: 64 total cpu time spent up to now is 12.3 secs Computing kpt #: 65 total cpu time spent up to now is 12.4 secs Computing kpt #: 66 total cpu time spent up to now is 12.6 secs Computing kpt #: 67 total cpu time spent up to now is 12.8 secs Computing kpt #: 68 total cpu time spent up to now is 13.0 secs Computing kpt #: 69 total cpu time spent up to now is 13.1 secs Computing kpt #: 70 total cpu time spent up to now is 13.3 secs Computing kpt #: 71 total cpu time spent up to now is 13.5 secs Computing kpt #: 72 total cpu time spent up to now is 13.7 secs Computing kpt #: 73 total cpu time spent up to now is 13.9 secs Computing kpt #: 74 total cpu time spent up to now is 14.1 secs Computing kpt #: 75 total cpu time spent up to now is 14.3 secs Computing kpt #: 76 total cpu time spent up to now is 14.5 secs Computing kpt #: 77 total cpu time spent up to now is 14.7 secs Computing kpt #: 78 total cpu time spent up to now is 14.9 secs Computing kpt #: 79 total cpu time spent up to now is 15.1 secs Computing kpt #: 80 total cpu time spent up to now is 15.3 secs Computing kpt #: 81 total cpu time spent up to now is 15.4 secs Computing kpt #: 82 total cpu time spent up to now is 15.6 secs Computing kpt #: 83 total cpu time spent up to now is 15.7 secs Computing kpt #: 84 total cpu time spent up to now is 15.9 secs Computing kpt #: 85 total cpu time spent up to now is 16.0 secs Computing kpt #: 86 total cpu time spent up to now is 16.2 secs Computing kpt #: 87 total cpu time spent up to now is 16.4 secs Computing kpt #: 88 total cpu time spent up to now is 16.5 secs Computing kpt #: 89 total cpu time spent up to now is 16.7 secs Computing kpt #: 90 total cpu time spent up to now is 16.8 secs Computing kpt #: 91 total cpu time spent up to now is 17.0 secs Computing kpt #: 92 total cpu time spent up to now is 17.1 secs Computing kpt #: 93 total cpu time spent up to now is 17.2 secs Computing kpt #: 94 total cpu time spent up to now is 17.4 secs Computing kpt #: 95 total cpu time spent up to now is 17.5 secs Computing kpt #: 96 total cpu time spent up to now is 17.7 secs Computing kpt #: 97 total cpu time spent up to now is 17.9 secs Computing kpt #: 98 total cpu time spent up to now is 18.0 secs Computing kpt #: 99 total cpu time spent up to now is 18.2 secs Computing kpt #: 100 total cpu time spent up to now is 18.4 secs Computing kpt #: 101 total cpu time spent up to now is 18.6 secs Computing kpt #: 102 total cpu time spent up to now is 18.9 secs Computing kpt #: 103 total cpu time spent up to now is 19.1 secs Computing kpt #: 104 total cpu time spent up to now is 19.3 secs Computing kpt #: 105 total cpu time spent up to now is 19.5 secs Computing kpt #: 106 total cpu time spent up to now is 19.7 secs Computing kpt #: 107 total cpu time spent up to now is 19.9 secs Computing kpt #: 108 total cpu time spent up to now is 20.1 secs Computing kpt #: 109 total cpu time spent up to now is 20.3 secs Computing kpt #: 110 total cpu time spent up to now is 20.5 secs Computing kpt #: 111 total cpu time spent up to now is 20.6 secs Computing kpt #: 112 total cpu time spent up to now is 20.8 secs Computing kpt #: 113 total cpu time spent up to now is 21.0 secs Computing kpt #: 114 total cpu time spent up to now is 21.1 secs Computing kpt #: 115 total cpu time spent up to now is 21.3 secs Computing kpt #: 116 total cpu time spent up to now is 21.5 secs Computing kpt #: 117 total cpu time spent up to now is 21.6 secs Computing kpt #: 118 total cpu time spent up to now is 21.8 secs Computing kpt #: 119 total cpu time spent up to now is 22.0 secs Computing kpt #: 120 total cpu time spent up to now is 22.2 secs Computing kpt #: 121 total cpu time spent up to now is 22.3 secs Computing kpt #: 122 total cpu time spent up to now is 22.5 secs Computing kpt #: 123 total cpu time spent up to now is 22.6 secs Computing kpt #: 124 total cpu time spent up to now is 22.8 secs Computing kpt #: 125 total cpu time spent up to now is 23.0 secs Computing kpt #: 126 total cpu time spent up to now is 23.1 secs Computing kpt #: 127 total cpu time spent up to now is 23.3 secs Computing kpt #: 128 total cpu time spent up to now is 23.4 secs Computing kpt #: 129 total cpu time spent up to now is 23.6 secs Computing kpt #: 130 total cpu time spent up to now is 23.8 secs Computing kpt #: 131 total cpu time spent up to now is 24.0 secs Computing kpt #: 132 total cpu time spent up to now is 24.2 secs Computing kpt #: 133 total cpu time spent up to now is 24.5 secs Computing kpt #: 134 total cpu time spent up to now is 24.7 secs Computing kpt #: 135 total cpu time spent up to now is 24.9 secs Computing kpt #: 136 total cpu time spent up to now is 25.1 secs Computing kpt #: 137 total cpu time spent up to now is 25.3 secs Computing kpt #: 138 total cpu time spent up to now is 25.5 secs Computing kpt #: 139 total cpu time spent up to now is 25.6 secs Computing kpt #: 140 total cpu time spent up to now is 25.8 secs Computing kpt #: 141 total cpu time spent up to now is 26.0 secs Computing kpt #: 142 total cpu time spent up to now is 26.2 secs Computing kpt #: 143 total cpu time spent up to now is 26.3 secs Computing kpt #: 144 total cpu time spent up to now is 26.5 secs Computing kpt #: 145 total cpu time spent up to now is 26.7 secs Computing kpt #: 146 total cpu time spent up to now is 26.9 secs Computing kpt #: 147 total cpu time spent up to now is 27.0 secs Computing kpt #: 148 total cpu time spent up to now is 27.2 secs Computing kpt #: 149 total cpu time spent up to now is 27.4 secs Computing kpt #: 150 total cpu time spent up to now is 27.6 secs Computing kpt #: 151 total cpu time spent up to now is 27.8 secs Computing kpt #: 152 total cpu time spent up to now is 28.0 secs Computing kpt #: 153 total cpu time spent up to now is 28.1 secs Computing kpt #: 154 total cpu time spent up to now is 28.3 secs Computing kpt #: 155 total cpu time spent up to now is 28.5 secs Computing kpt #: 156 total cpu time spent up to now is 28.6 secs Computing kpt #: 157 total cpu time spent up to now is 28.7 secs Computing kpt #: 158 total cpu time spent up to now is 28.9 secs Computing kpt #: 159 total cpu time spent up to now is 29.0 secs Computing kpt #: 160 total cpu time spent up to now is 29.2 secs Computing kpt #: 161 total cpu time spent up to now is 29.3 secs Computing kpt #: 162 total cpu time spent up to now is 29.4 secs Computing kpt #: 163 total cpu time spent up to now is 29.6 secs Computing kpt #: 164 total cpu time spent up to now is 29.7 secs Computing kpt #: 165 total cpu time spent up to now is 29.8 secs Computing kpt #: 166 total cpu time spent up to now is 30.0 secs Computing kpt #: 167 total cpu time spent up to now is 30.1 secs Computing kpt #: 168 total cpu time spent up to now is 30.2 secs Computing kpt #: 169 total cpu time spent up to now is 30.4 secs Computing kpt #: 170 total cpu time spent up to now is 30.5 secs Computing kpt #: 171 total cpu time spent up to now is 30.7 secs Computing kpt #: 172 total cpu time spent up to now is 30.8 secs Computing kpt #: 173 total cpu time spent up to now is 30.9 secs Computing kpt #: 174 total cpu time spent up to now is 31.1 secs Computing kpt #: 175 total cpu time spent up to now is 31.2 secs Computing kpt #: 176 total cpu time spent up to now is 31.4 secs Computing kpt #: 177 total cpu time spent up to now is 31.5 secs Computing kpt #: 178 total cpu time spent up to now is 31.7 secs Computing kpt #: 179 total cpu time spent up to now is 31.8 secs Computing kpt #: 180 total cpu time spent up to now is 31.9 secs Computing kpt #: 181 total cpu time spent up to now is 32.1 secs Computing kpt #: 182 total cpu time spent up to now is 32.2 secs Computing kpt #: 183 total cpu time spent up to now is 32.3 secs Computing kpt #: 184 total cpu time spent up to now is 32.5 secs Computing kpt #: 185 total cpu time spent up to now is 32.6 secs Computing kpt #: 186 total cpu time spent up to now is 32.7 secs Computing kpt #: 187 total cpu time spent up to now is 32.9 secs Computing kpt #: 188 total cpu time spent up to now is 33.0 secs Computing kpt #: 189 total cpu time spent up to now is 33.1 secs Computing kpt #: 190 total cpu time spent up to now is 33.2 secs Computing kpt #: 191 total cpu time spent up to now is 33.3 secs Computing kpt #: 192 total cpu time spent up to now is 33.5 secs Computing kpt #: 193 total cpu time spent up to now is 33.6 secs Computing kpt #: 194 total cpu time spent up to now is 33.7 secs Computing kpt #: 195 total cpu time spent up to now is 33.8 secs Computing kpt #: 196 total cpu time spent up to now is 33.9 secs Computing kpt #: 197 total cpu time spent up to now is 34.0 secs Computing kpt #: 198 total cpu time spent up to now is 34.2 secs Computing kpt #: 199 total cpu time spent up to now is 34.3 secs Computing kpt #: 200 total cpu time spent up to now is 34.4 secs Computing kpt #: 201 total cpu time spent up to now is 34.5 secs Computing kpt #: 202 total cpu time spent up to now is 34.7 secs Computing kpt #: 203 total cpu time spent up to now is 34.8 secs Computing kpt #: 204 total cpu time spent up to now is 34.9 secs Computing kpt #: 205 total cpu time spent up to now is 35.1 secs Computing kpt #: 206 total cpu time spent up to now is 35.2 secs Computing kpt #: 207 total cpu time spent up to now is 35.3 secs Computing kpt #: 208 total cpu time spent up to now is 35.5 secs Computing kpt #: 209 total cpu time spent up to now is 35.6 secs Computing kpt #: 210 total cpu time spent up to now is 35.7 secs Computing kpt #: 211 total cpu time spent up to now is 35.9 secs Computing kpt #: 212 total cpu time spent up to now is 36.0 secs Computing kpt #: 213 total cpu time spent up to now is 36.2 secs Computing kpt #: 214 total cpu time spent up to now is 36.3 secs Computing kpt #: 215 total cpu time spent up to now is 36.5 secs Computing kpt #: 216 total cpu time spent up to now is 36.6 secs Computing kpt #: 217 total cpu time spent up to now is 36.8 secs Computing kpt #: 218 total cpu time spent up to now is 37.0 secs Computing kpt #: 219 total cpu time spent up to now is 37.2 secs Computing kpt #: 220 total cpu time spent up to now is 37.3 secs Computing kpt #: 221 total cpu time spent up to now is 37.5 secs Computing kpt #: 222 total cpu time spent up to now is 37.7 secs Computing kpt #: 223 total cpu time spent up to now is 37.8 secs Computing kpt #: 224 total cpu time spent up to now is 38.0 secs Computing kpt #: 225 total cpu time spent up to now is 38.1 secs Computing kpt #: 226 total cpu time spent up to now is 38.3 secs Computing kpt #: 227 total cpu time spent up to now is 38.5 secs Computing kpt #: 228 total cpu time spent up to now is 38.7 secs Computing kpt #: 229 total cpu time spent up to now is 38.8 secs Computing kpt #: 230 total cpu time spent up to now is 39.0 secs Computing kpt #: 231 total cpu time spent up to now is 39.2 secs Computing kpt #: 232 total cpu time spent up to now is 39.3 secs Computing kpt #: 233 total cpu time spent up to now is 39.5 secs Computing kpt #: 234 total cpu time spent up to now is 39.7 secs Computing kpt #: 235 total cpu time spent up to now is 39.8 secs Computing kpt #: 236 total cpu time spent up to now is 40.0 secs Computing kpt #: 237 total cpu time spent up to now is 40.2 secs Computing kpt #: 238 total cpu time spent up to now is 40.4 secs Computing kpt #: 239 total cpu time spent up to now is 40.5 secs Computing kpt #: 240 total cpu time spent up to now is 40.7 secs Computing kpt #: 241 total cpu time spent up to now is 40.9 secs Computing kpt #: 242 total cpu time spent up to now is 41.1 secs Computing kpt #: 243 total cpu time spent up to now is 41.2 secs Computing kpt #: 244 total cpu time spent up to now is 41.4 secs Computing kpt #: 245 total cpu time spent up to now is 41.5 secs Computing kpt #: 246 total cpu time spent up to now is 41.7 secs Computing kpt #: 247 total cpu time spent up to now is 41.9 secs Computing kpt #: 248 total cpu time spent up to now is 42.1 secs Computing kpt #: 249 total cpu time spent up to now is 42.4 secs Computing kpt #: 250 total cpu time spent up to now is 42.6 secs Computing kpt #: 251 total cpu time spent up to now is 42.8 secs Computing kpt #: 252 total cpu time spent up to now is 43.1 secs Computing kpt #: 253 total cpu time spent up to now is 43.3 secs Computing kpt #: 254 total cpu time spent up to now is 43.5 secs Computing kpt #: 255 total cpu time spent up to now is 43.7 secs Computing kpt #: 256 total cpu time spent up to now is 43.8 secs Computing kpt #: 257 total cpu time spent up to now is 44.0 secs Computing kpt #: 258 total cpu time spent up to now is 44.1 secs Computing kpt #: 259 total cpu time spent up to now is 44.3 secs Computing kpt #: 260 total cpu time spent up to now is 44.5 secs Computing kpt #: 261 total cpu time spent up to now is 44.7 secs Computing kpt #: 262 total cpu time spent up to now is 45.0 secs Computing kpt #: 263 total cpu time spent up to now is 45.2 secs Computing kpt #: 264 total cpu time spent up to now is 45.5 secs Computing kpt #: 265 total cpu time spent up to now is 45.7 secs Computing kpt #: 266 total cpu time spent up to now is 45.9 secs Computing kpt #: 267 total cpu time spent up to now is 46.0 secs Computing kpt #: 268 total cpu time spent up to now is 46.2 secs Computing kpt #: 269 total cpu time spent up to now is 46.3 secs Computing kpt #: 270 total cpu time spent up to now is 46.5 secs Computing kpt #: 271 total cpu time spent up to now is 46.6 secs Computing kpt #: 272 total cpu time spent up to now is 46.7 secs Computing kpt #: 273 total cpu time spent up to now is 46.8 secs Computing kpt #: 274 total cpu time spent up to now is 47.0 secs Computing kpt #: 275 total cpu time spent up to now is 47.1 secs Computing kpt #: 276 total cpu time spent up to now is 47.2 secs Computing kpt #: 277 total cpu time spent up to now is 47.3 secs Computing kpt #: 278 total cpu time spent up to now is 47.5 secs Computing kpt #: 279 total cpu time spent up to now is 47.6 secs Computing kpt #: 280 total cpu time spent up to now is 47.7 secs Computing kpt #: 281 total cpu time spent up to now is 47.8 secs Computing kpt #: 282 total cpu time spent up to now is 48.0 secs Computing kpt #: 283 total cpu time spent up to now is 48.1 secs Computing kpt #: 284 total cpu time spent up to now is 48.2 secs ethr = 5.00E-08, avg # of iterations = 17.5 total cpu time spent up to now is 48.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2205 PWs) bands (ev): -33.4014 -33.4014 -14.4726 -14.4726 -13.0536 -13.0536 -13.0536 -13.0536 -0.5229 -0.5229 5.7626 5.7626 5.7626 5.7626 7.0904 7.0904 7.1552 7.1552 7.1552 7.1552 10.2651 10.2651 10.2651 10.2651 10.2889 10.2889 10.3052 10.3052 k = 0.0000 0.0135-0.0000 ( 2237 PWs) bands (ev): -33.4015 -33.4015 -14.4726 -14.4726 -13.0537 -13.0537 -13.0536 -13.0536 -0.5213 -0.5213 5.7519 5.7519 5.7639 5.7639 7.0926 7.0926 7.1549 7.1549 7.1597 7.1597 10.2623 10.2623 10.2646 10.2646 10.2958 10.2958 10.3036 10.3036 k = 0.0000 0.0270-0.0000 ( 2237 PWs) bands (ev): -33.4015 -33.4015 -14.4727 -14.4727 -13.0540 -13.0540 -13.0536 -13.0536 -0.5164 -0.5164 5.7205 5.7205 5.7679 5.7679 7.0973 7.0973 7.1538 7.1538 7.1745 7.1745 10.2538 10.2538 10.2623 10.2623 10.2998 10.2998 10.3163 10.3163 k = 0.0000 0.0405-0.0000 ( 2253 PWs) bands (ev): -33.4015 -33.4015 -14.4729 -14.4729 -13.0545 -13.0545 -13.0535 -13.0535 -0.5082 -0.5082 5.6702 5.6702 5.7745 5.7745 7.1010 7.1010 7.1521 7.1521 7.2015 7.2015 10.2401 10.2401 10.2556 10.2556 10.2966 10.2966 10.3502 10.3502 k = 0.0000 0.0541-0.0000 ( 2253 PWs) bands (ev): -33.4015 -33.4015 -14.4731 -14.4731 -13.0552 -13.0552 -13.0534 -13.0534 -0.4968 -0.4968 5.6035 5.6035 5.7838 5.7838 7.1024 7.1024 7.1496 7.1496 7.2400 7.2400 10.2217 10.2217 10.2424 10.2424 10.2967 10.2967 10.3967 10.3967 k = 0.0000 0.0676-0.0000 ( 2245 PWs) bands (ev): -33.4014 -33.4014 -14.4734 -14.4734 -13.0560 -13.0560 -13.0533 -13.0533 -0.4822 -0.4822 5.5231 5.5231 5.7958 5.7958 7.1020 7.1020 7.1465 7.1465 7.2875 7.2875 10.1992 10.1992 10.2232 10.2232 10.3002 10.3002 10.4552 10.4552 k = 0.0000 0.0811-0.0000 ( 2241 PWs) bands (ev): -33.4014 -33.4014 -14.4737 -14.4737 -13.0570 -13.0570 -13.0532 -13.0532 -0.4643 -0.4643 5.4314 5.4314 5.8103 5.8103 7.1003 7.1003 7.1426 7.1426 7.3418 7.3418 10.1732 10.1732 10.1995 10.1995 10.3063 10.3063 10.5246 10.5246 k = 0.0000 0.0946-0.0000 ( 2233 PWs) bands (ev): -33.4013 -33.4013 -14.4741 -14.4741 -13.0582 -13.0582 -13.0530 -13.0530 -0.4433 -0.4433 5.3305 5.3305 5.8275 5.8275 7.0975 7.0975 7.1381 7.1381 7.4013 7.4013 10.1447 10.1447 10.1729 10.1729 10.3142 10.3142 10.6037 10.6037 k = 0.0000 0.1081-0.0000 ( 2233 PWs) bands (ev): -33.4012 -33.4012 -14.4745 -14.4745 -13.0595 -13.0595 -13.0528 -13.0528 -0.4190 -0.4190 5.2222 5.2222 5.8474 5.8474 7.0940 7.0940 7.1328 7.1328 7.4649 7.4649 10.1143 10.1143 10.1441 10.1441 10.3236 10.3236 10.6915 10.6915 k = 0.0000 0.1216-0.0000 ( 2228 PWs) bands (ev): -33.4011 -33.4011 -14.4750 -14.4750 -13.0610 -13.0610 -13.0526 -13.0526 -0.3916 -0.3916 5.1079 5.1079 5.8698 5.8698 7.0897 7.0897 7.1268 7.1268 7.5319 7.5319 10.0827 10.0827 10.1142 10.1142 10.3345 10.3345 10.7867 10.7867 k = 0.0000 0.1351-0.0000 ( 2232 PWs) bands (ev): -33.4011 -33.4011 -14.4756 -14.4756 -13.0626 -13.0626 -13.0524 -13.0524 -0.3610 -0.3610 4.9889 4.9889 5.8948 5.8948 7.0848 7.0848 7.1202 7.1202 7.6020 7.6020 10.0506 10.0506 10.0838 10.0838 10.3466 10.3466 10.8878 10.8878 k = 0.0000 0.1486-0.0000 ( 2232 PWs) bands (ev): -33.4010 -33.4010 -14.4762 -14.4762 -13.0643 -13.0643 -13.0522 -13.0522 -0.3272 -0.3272 4.8661 4.8661 5.9223 5.9223 7.0792 7.0792 7.1129 7.1129 7.6748 7.6748 10.0185 10.0185 10.0534 10.0534 10.3599 10.3599 10.9936 10.9936 k = 0.0000 0.1622-0.0000 ( 2232 PWs) bands (ev): -33.4009 -33.4009 -14.4768 -14.4768 -13.0662 -13.0662 -13.0519 -13.0519 -0.2904 -0.2904 4.7402 4.7402 5.9524 5.9524 7.0731 7.0731 7.1050 7.1050 7.7504 7.7504 9.9870 9.9870 10.0237 10.0237 10.3742 10.3742 11.1026 11.1026 k = 0.0000 0.1757-0.0000 ( 2236 PWs) bands (ev): -33.4009 -33.4009 -14.4775 -14.4775 -13.0681 -13.0681 -13.0517 -13.0517 -0.2505 -0.2505 4.6121 4.6121 5.9850 5.9850 7.0664 7.0664 7.0964 7.0964 7.8287 7.8287 9.9564 9.9564 9.9951 9.9951 10.3895 10.3895 10.9669 10.9669 k = 0.0000 0.1892-0.0000 ( 2244 PWs) bands (ev): -33.4008 -33.4008 -14.4782 -14.4782 -13.0701 -13.0701 -13.0514 -13.0514 -0.2076 -0.2076 4.4822 4.4822 6.0201 6.0201 7.0592 7.0592 7.0873 7.0873 7.9098 7.9098 9.9271 9.9271 9.9678 9.9678 10.4057 10.4057 10.8161 10.8161 k = 0.0000 0.2027-0.0000 ( 2252 PWs) bands (ev): -33.4007 -33.4007 -14.4789 -14.4789 -13.0722 -13.0722 -13.0511 -13.0511 -0.1617 -0.1617 4.3512 4.3512 6.0576 6.0576 7.0515 7.0515 7.0777 7.0777 7.9937 7.9937 9.8993 9.8993 9.9422 9.9422 10.4225 10.4225 10.6675 10.6675 k = 0.0000 0.2162-0.0000 ( 2252 PWs) bands (ev): -33.4006 -33.4006 -14.4796 -14.4796 -13.0744 -13.0744 -13.0508 -13.0508 -0.1127 -0.1127 4.2193 4.2193 6.0976 6.0976 7.0434 7.0434 7.0675 7.0675 8.0805 8.0805 9.8734 9.8734 9.9184 9.9184 10.4391 10.4391 10.5220 10.5220 k = 0.0000 0.2297-0.0000 ( 2252 PWs) bands (ev): -33.4005 -33.4005 -14.4804 -14.4804 -13.0765 -13.0765 -13.0505 -13.0505 -0.0609 -0.0609 4.0869 4.0869 6.1398 6.1398 7.0350 7.0350 7.0570 7.0570 8.1702 8.1702 9.8494 9.8494 9.8966 9.8966 10.3741 10.3741 10.4609 10.4609 k = 0.0000 0.2432-0.0000 ( 2252 PWs) bands (ev): -33.4004 -33.4004 -14.4811 -14.4811 -13.0787 -13.0787 -13.0502 -13.0502 -0.0062 -0.0062 3.9545 3.9545 6.1844 6.1844 7.0262 7.0262 7.0462 7.0462 8.2629 8.2629 9.8275 9.8275 9.8769 9.8769 10.2332 10.2332 10.4787 10.4787 k = 0.0000 0.2568-0.0000 ( 2252 PWs) bands (ev): -33.4003 -33.4003 -14.4819 -14.4819 -13.0809 -13.0809 -13.0499 -13.0499 0.0513 0.0513 3.8222 3.8222 6.2312 6.2312 7.0171 7.0171 7.0351 7.0351 8.3587 8.3587 9.8076 9.8076 9.8594 9.8594 10.0940 10.0940 10.4977 10.4977 k = 0.0000 0.2703-0.0000 ( 2260 PWs) bands (ev): -33.4003 -33.4003 -14.4827 -14.4827 -13.0831 -13.0831 -13.0496 -13.0496 0.1117 0.1117 3.6904 3.6904 6.2800 6.2800 7.0079 7.0079 7.0238 7.0238 8.4575 8.4575 9.7899 9.7899 9.8439 9.8439 9.9573 9.9573 10.5171 10.5171 k = 0.0000 0.2838-0.0000 ( 2252 PWs) bands (ev): -33.4001 -33.4001 -14.4834 -14.4834 -13.0852 -13.0852 -13.0493 -13.0493 0.1747 0.1747 3.5593 3.5593 6.3309 6.3309 6.9985 6.9985 7.0125 7.0125 8.5592 8.5592 9.7743 9.7743 9.8215 9.8215 9.8324 9.8324 10.5366 10.5366 k = 0.0000 0.2973-0.0000 ( 2252 PWs) bands (ev): -33.4001 -33.4000 -14.4842 -14.4842 -13.0873 -13.0873 -13.0490 -13.0490 0.2404 0.2404 3.4291 3.4291 6.3837 6.3837 6.9891 6.9891 7.0012 7.0012 8.6639 8.6639 9.6921 9.6921 9.7608 9.7608 9.8195 9.8195 10.5561 10.5561 k = 0.0000 0.3108-0.0000 ( 2252 PWs) bands (ev): -33.4000 -33.4000 -14.4849 -14.4849 -13.0893 -13.0893 -13.0487 -13.0487 0.3087 0.3087 3.3000 3.3000 6.4383 6.4383 6.9798 6.9798 6.9901 6.9901 8.7715 8.7715 9.5644 9.5644 9.7492 9.7492 9.8100 9.8100 10.5754 10.5754 k = 0.0000 0.3243-0.0000 ( 2244 PWs) bands (ev): -33.3998 -33.3998 -14.4857 -14.4857 -13.0913 -13.0913 -13.0484 -13.0484 0.3794 0.3794 3.1723 3.1723 6.4943 6.4943 6.9707 6.9707 6.9791 6.9791 8.8817 8.8817 9.4400 9.4400 9.7395 9.7395 9.8023 9.8023 10.5944 10.5944 k = 0.0000 0.3378-0.0000 ( 2244 PWs) bands (ev): -33.3997 -33.3997 -14.4863 -14.4863 -13.0932 -13.0932 -13.0482 -13.0482 0.4526 0.4526 3.0460 3.0460 6.5517 6.5517 6.9617 6.9617 6.9685 6.9685 8.9945 8.9945 9.3193 9.3193 9.7315 9.7315 9.7963 9.7963 10.6128 10.6128 k = 0.0000 0.3514-0.0000 ( 2252 PWs) bands (ev): -33.3997 -33.3997 -14.4870 -14.4870 -13.0950 -13.0950 -13.0479 -13.0479 0.5280 0.5280 2.9215 2.9215 6.6100 6.6100 6.9531 6.9531 6.9583 6.9583 9.1096 9.1096 9.2025 9.2025 9.7252 9.7252 9.7917 9.7917 10.6306 10.6306 k = 0.0000 0.3649-0.0000 ( 2252 PWs) bands (ev): -33.3996 -33.3996 -14.4876 -14.4876 -13.0966 -13.0966 -13.0477 -13.0477 0.6055 0.6055 2.7989 2.7989 6.6690 6.6690 6.9450 6.9450 6.9487 6.9487 9.0901 9.0901 9.2265 9.2265 9.7204 9.7204 9.7884 9.7884 10.6476 10.6476 k = 0.0000 0.3784-0.0000 ( 2252 PWs) bands (ev): -33.3995 -33.3995 -14.4882 -14.4882 -13.0982 -13.0982 -13.0475 -13.0475 0.6849 0.6849 2.6786 2.6786 6.7282 6.7282 6.9373 6.9373 6.9396 6.9396 8.9827 8.9827 9.3448 9.3448 9.7172 9.7172 9.7861 9.7861 10.6636 10.6636 k = 0.0000 0.3919-0.0000 ( 2244 PWs) bands (ev): -33.3994 -33.3994 -14.4887 -14.4887 -13.0996 -13.0996 -13.0473 -13.0473 0.7659 0.7659 2.5609 2.5609 6.7868 6.7868 6.9302 6.9302 6.9313 6.9313 8.8807 8.8807 9.4633 9.4633 9.7157 9.7157 9.7847 9.7847 10.6784 10.6784 k = 0.0000 0.4054-0.0000 ( 2240 PWs) bands (ev): -33.3994 -33.3994 -14.4892 -14.4892 -13.1008 -13.1008 -13.0471 -13.0471 0.8481 0.8481 2.4462 2.4462 6.8442 6.8442 6.9237 6.9237 6.9237 6.9237 8.7851 8.7851 9.5792 9.5792 9.7181 9.7181 9.7841 9.7841 10.6919 10.6919 k = 0.0000 0.4189-0.0000 ( 2240 PWs) bands (ev): -33.3993 -33.3993 -14.4896 -14.4896 -13.1019 -13.1019 -13.0469 -13.0469 0.9308 0.9308 2.3352 2.3352 6.8992 6.8992 6.9170 6.9170 6.9180 6.9180 8.6969 8.6969 9.6725 9.6725 9.7428 9.7428 9.7839 9.7839 10.7039 10.7039 k = 0.0000 0.4324-0.0000 ( 2248 PWs) bands (ev): -33.3993 -33.3993 -14.4900 -14.4900 -13.1029 -13.1029 -13.0468 -13.0468 1.0131 1.0131 2.2289 2.2289 6.9112 6.9112 6.9130 6.9130 6.9507 6.9507 8.6173 8.6173 9.6964 9.6964 9.7841 9.7841 9.8348 9.8348 10.7143 10.7143 k = 0.0000 0.4459-0.0000 ( 2248 PWs) bands (ev): -33.3993 -33.3993 -14.4903 -14.4903 -13.1037 -13.1037 -13.0467 -13.0467 1.0934 1.0934 2.1290 2.1290 6.9064 6.9064 6.9089 6.9089 6.9969 6.9969 8.5481 8.5481 9.7001 9.7001 9.7845 9.7845 9.9420 9.9420 10.7230 10.7230 k = 0.0000 0.4595-0.0000 ( 2252 PWs) bands (ev): -33.3993 -33.3993 -14.4905 -14.4905 -13.1043 -13.1043 -13.0466 -13.0466 1.1687 1.1687 2.0384 2.0384 6.9026 6.9026 6.9056 6.9056 7.0361 7.0361 8.4910 8.4910 9.7013 9.7013 9.7849 9.7849 10.0422 10.0422 10.7299 10.7299 k = 0.0000 0.4730-0.0000 ( 2248 PWs) bands (ev): -33.3992 -33.3992 -14.4907 -14.4907 -13.1048 -13.1048 -13.0465 -13.0465 1.2341 1.2341 1.9621 1.9621 6.8999 6.8999 6.9033 6.9033 7.0662 7.0662 8.4482 8.4482 9.7018 9.7018 9.7853 9.7853 10.1266 10.1266 10.7349 10.7349 k = 0.0000 0.4865-0.0000 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4908 -14.4908 -13.1050 -13.1050 -13.0465 -13.0465 1.2810 1.2810 1.9087 1.9087 6.8982 6.8982 6.9018 6.9018 7.0852 7.0852 8.4215 8.4215 9.7021 9.7021 9.7856 9.7856 10.1847 10.1847 10.7379 10.7379 k = 0.0000 0.5000-0.0000 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4908 -14.4908 -13.1051 -13.1051 -13.0465 -13.0465 1.2985 1.2985 1.8890 1.8890 6.8977 6.8977 6.9014 6.9014 7.0917 7.0917 8.4124 8.4124 9.7022 9.7022 9.7857 9.7857 10.2058 10.2058 10.7389 10.7389 k = 0.0000 0.5000-0.0000 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4908 -14.4908 -13.1051 -13.1051 -13.0465 -13.0465 1.2985 1.2985 1.8890 1.8890 6.8977 6.8977 6.9014 6.9014 7.0917 7.0917 8.4124 8.4124 9.7022 9.7022 9.7857 9.7857 10.2058 10.2058 10.7389 10.7389 k = 0.0135 0.5000-0.0000 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4908 -14.4908 -13.1051 -13.1051 -13.0465 -13.0465 1.2995 1.2995 1.8907 1.8907 6.8843 6.8843 6.9009 6.9009 7.0900 7.0900 8.4268 8.4268 9.6945 9.6945 9.7774 9.7774 10.2082 10.2082 10.7526 10.7526 k = 0.0270 0.5000-0.0000 ( 2244 PWs) bands (ev): -33.3992 -33.3992 -14.4909 -14.4909 -13.1051 -13.1051 -13.0467 -13.0467 1.3026 1.3026 1.8958 1.8958 6.8412 6.8412 6.9043 6.9043 7.0847 7.0847 8.4681 8.4681 9.6711 9.6711 9.7551 9.7551 10.2155 10.2155 10.7918 10.7918 k = 0.0405 0.5000-0.0000 ( 2244 PWs) bands (ev): -33.3992 -33.3992 -14.4910 -14.4910 -13.1052 -13.1052 -13.0470 -13.0470 1.3077 1.3077 1.9044 1.9044 6.7741 6.7741 6.9102 6.9102 7.0759 7.0759 8.5316 8.5316 9.6315 9.6315 9.7243 9.7243 10.2280 10.2280 10.8523 10.8523 k = 0.0541 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3991 -33.3991 -14.4912 -14.4912 -13.1052 -13.1052 -13.0474 -13.0474 1.3148 1.3148 1.9164 1.9164 6.6885 6.6885 6.9185 6.9185 7.0631 7.0631 8.6116 8.6116 9.5775 9.5775 9.6896 9.6896 10.2461 10.2461 10.9292 10.9292 k = 0.0676 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3990 -33.3990 -14.4914 -14.4914 -13.1053 -13.1053 -13.0480 -13.0480 1.3239 1.3239 1.9317 1.9317 6.5891 6.5891 6.9292 6.9292 7.0460 7.0460 8.7027 8.7027 9.5131 9.5131 9.6527 9.6527 10.2702 10.2702 11.0185 11.0185 k = 0.0811 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3990 -33.3990 -14.4917 -14.4917 -13.1054 -13.1054 -13.0486 -13.0486 1.3351 1.3351 1.9504 1.9504 6.4801 6.4801 6.9422 6.9422 7.0243 7.0243 8.7999 8.7999 9.4421 9.4421 9.6151 9.6151 10.3009 10.3009 11.1171 11.1171 k = 0.0946 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3990 -33.3990 -14.4920 -14.4920 -13.1055 -13.1055 -13.0494 -13.0494 1.3483 1.3483 1.9725 1.9725 6.3644 6.3644 6.9576 6.9576 6.9976 6.9976 8.8996 8.8996 9.3674 9.3674 9.5780 9.5780 10.3385 10.3385 11.2227 11.2227 k = 0.1081 0.5000-0.0000 ( 2234 PWs) bands (ev): -33.3989 -33.3989 -14.4923 -14.4923 -13.1057 -13.1057 -13.0502 -13.0502 1.3635 1.3635 1.9979 1.9979 6.2443 6.2443 6.9653 6.9653 6.9753 6.9753 8.9984 8.9984 9.2909 9.2909 9.5430 9.5430 10.3836 10.3836 11.2958 11.2958 k = 0.1216 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3988 -33.3988 -14.4927 -14.4927 -13.1059 -13.1059 -13.0511 -13.0511 1.3807 1.3807 2.0265 2.0265 6.1212 6.1212 6.9271 6.9271 6.9952 6.9952 9.0937 9.0937 9.2142 9.2142 9.5117 9.5117 10.4364 10.4364 11.3178 11.3178 k = 0.1351 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3988 -33.3988 -14.4932 -14.4932 -13.1061 -13.1061 -13.0521 -13.0521 1.3999 1.3999 2.0584 2.0584 5.9965 5.9965 6.8826 6.8826 7.0175 7.0175 9.1351 9.1351 9.1864 9.1864 9.4855 9.4855 10.4969 10.4969 11.3398 11.3398 k = 0.1486 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3987 -33.3987 -14.4936 -14.4936 -13.1064 -13.1064 -13.0531 -13.0531 1.4211 1.4211 2.0934 2.0934 5.8710 5.8710 6.8317 6.8317 7.0420 7.0420 9.0604 9.0604 9.2690 9.2690 9.4657 9.4657 10.5646 10.5646 11.3618 11.3618 k = 0.1622 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3986 -33.3986 -14.4941 -14.4941 -13.1067 -13.1067 -13.0541 -13.0541 1.4441 1.4441 2.1316 2.1316 5.7454 5.7454 6.7743 6.7743 7.0687 7.0687 8.9861 8.9861 9.3450 9.3450 9.4533 9.4533 10.6386 10.6386 11.3837 11.3837 k = 0.1757 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3986 -33.3986 -14.4946 -14.4946 -13.1071 -13.1071 -13.0551 -13.0551 1.4692 1.4692 2.1729 2.1729 5.6202 5.6202 6.7103 6.7103 7.0976 7.0976 8.9134 8.9134 9.4121 9.4121 9.4504 9.4504 10.7174 10.7174 11.4054 11.4054 k = 0.1892 0.5000-0.0000 ( 2242 PWs) bands (ev): -33.3985 -33.3985 -14.4952 -14.4952 -13.1075 -13.1075 -13.0562 -13.0562 1.4961 1.4961 2.2171 2.2171 5.4959 5.4959 6.6401 6.6401 7.1286 7.1286 8.8426 8.8426 9.4473 9.4473 9.4804 9.4804 10.7991 10.7991 11.4270 11.4270 k = 0.2027 0.5000-0.0000 ( 2242 PWs) bands (ev): -33.3984 -33.3984 -14.4958 -14.4958 -13.1080 -13.1080 -13.0572 -13.0572 1.5248 1.5248 2.2643 2.2643 5.3728 5.3728 6.5640 6.5640 7.1618 7.1618 8.7741 8.7741 9.4614 9.4614 9.5332 9.5332 10.8812 10.8812 11.4481 11.4481 k = 0.2162 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3983 -33.3983 -14.4963 -14.4963 -13.1086 -13.1086 -13.0582 -13.0582 1.5554 1.5554 2.3144 2.3144 5.2512 5.2512 6.4825 6.4825 7.1969 7.1969 8.7080 8.7080 9.4824 9.4824 9.5815 9.5815 10.9616 10.9616 11.4666 11.4666 k = 0.2297 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3982 -33.3982 -14.4969 -14.4969 -13.1092 -13.1092 -13.0592 -13.0592 1.5878 1.5878 2.3672 2.3672 5.1313 5.1313 6.3960 6.3960 7.2340 7.2340 8.6443 8.6443 9.5116 9.5116 9.6247 9.6247 11.0377 11.0377 11.3897 11.3897 k = 0.2432 0.5000-0.0000 ( 2244 PWs) bands (ev): -33.3981 -33.3981 -14.4976 -14.4976 -13.1099 -13.1099 -13.0601 -13.0601 1.6218 1.6218 2.4227 2.4227 5.0133 5.0133 6.3052 6.3052 7.2730 7.2730 8.5834 8.5834 9.5489 9.5489 9.6633 9.6633 11.1077 11.1077 11.2636 11.2636 k = 0.2568 0.5000-0.0000 ( 2244 PWs) bands (ev): -33.3980 -33.3980 -14.4982 -14.4982 -13.1106 -13.1106 -13.0609 -13.0609 1.6576 1.6576 2.4807 2.4807 4.8976 4.8976 6.2107 6.2107 7.3138 7.3138 8.5251 8.5251 9.5941 9.5941 9.6979 9.6979 11.1351 11.1351 11.1737 11.1737 k = 0.2703 0.5000-0.0000 ( 2228 PWs) bands (ev): -33.3979 -33.3979 -14.4988 -14.4988 -13.1114 -13.1114 -13.0617 -13.0617 1.6949 1.6949 2.5412 2.5412 4.7841 4.7841 6.1131 6.1131 7.3562 7.3562 8.4696 8.4696 9.6468 9.6468 9.7290 9.7290 11.0138 11.0138 11.2264 11.2264 k = 0.2838 0.5000-0.0000 ( 2234 PWs) bands (ev): -33.3978 -33.3978 -14.4994 -14.4994 -13.1123 -13.1123 -13.0624 -13.0624 1.7337 1.7337 2.6040 2.6040 4.6733 4.6733 6.0131 6.0131 7.4001 7.4001 8.4171 8.4171 9.7066 9.7066 9.7572 9.7572 10.8931 10.8931 11.2728 11.2728 k = 0.2973 0.5000-0.0000 ( 2230 PWs) bands (ev): -33.3977 -33.3977 -14.5000 -14.5000 -13.1132 -13.1132 -13.0631 -13.0631 1.7738 1.7738 2.6690 2.6690 4.5651 4.5651 5.9113 5.9113 7.4454 7.4454 8.3674 8.3674 9.7715 9.7715 9.7845 9.7845 10.7751 10.7751 11.3114 11.3114 k = 0.3108 0.5000-0.0000 ( 2230 PWs) bands (ev): -33.3976 -33.3976 -14.5006 -14.5006 -13.1141 -13.1141 -13.0636 -13.0636 1.8152 1.8152 2.7359 2.7359 4.4599 4.4599 5.8082 5.8082 7.4919 7.4919 8.3208 8.3208 9.8042 9.8042 9.8480 9.8480 10.6602 10.6602 11.3430 11.3430 k = 0.3243 0.5000-0.0000 ( 2238 PWs) bands (ev): -33.3976 -33.3976 -14.5011 -14.5011 -13.1150 -13.1150 -13.0641 -13.0641 1.8576 1.8576 2.8045 2.8045 4.3579 4.3579 5.7045 5.7045 7.5393 7.5393 8.2772 8.2772 9.8251 9.8251 9.9272 9.9272 10.5488 10.5488 11.3683 11.3683 k = 0.3378 0.5000-0.0000 ( 2236 PWs) bands (ev): -33.3975 -33.3975 -14.5017 -14.5017 -13.1159 -13.1159 -13.0646 -13.0646 1.9008 1.9008 2.8746 2.8746 4.2594 4.2594 5.6008 5.6008 7.5873 7.5873 8.2367 8.2367 9.8438 9.8438 10.0125 10.0125 10.4412 10.4412 11.3884 11.3884 k = 0.3514 0.5000-0.0000 ( 2240 PWs) bands (ev): -33.3974 -33.3974 -14.5022 -14.5022 -13.1168 -13.1168 -13.0650 -13.0650 1.9446 1.9446 2.9458 2.9458 4.1646 4.1646 5.4977 5.4977 7.6356 7.6356 8.1994 8.1994 9.8605 9.8605 10.1033 10.1033 10.3378 10.3378 11.4043 11.4043 k = 0.3649 0.5000-0.0000 ( 2236 PWs) bands (ev): -33.3973 -33.3973 -14.5027 -14.5027 -13.1177 -13.1177 -13.0653 -13.0653 1.9887 1.9887 3.0178 3.0178 4.0739 4.0739 5.3959 5.3959 7.6839 7.6839 8.1652 8.1652 9.8754 9.8754 10.1985 10.1985 10.2400 10.2400 11.4168 11.4168 k = 0.3784 0.5000-0.0000 ( 2236 PWs) bands (ev): -33.3972 -33.3972 -14.5032 -14.5032 -13.1186 -13.1186 -13.0656 -13.0656 2.0325 2.0325 3.0900 3.0900 3.9879 3.9879 5.2960 5.2960 7.7315 7.7315 8.1341 8.1341 9.8886 9.8886 10.1453 10.1453 10.3008 10.3008 11.4265 11.4265 k = 0.3919 0.5000-0.0000 ( 2236 PWs) bands (ev): -33.3972 -33.3972 -14.5036 -14.5036 -13.1194 -13.1194 -13.0658 -13.0658 2.0757 2.0757 3.1618 3.1618 3.9070 3.9070 5.1990 5.1990 7.7779 7.7779 8.1063 8.1063 9.9001 9.9001 10.0580 10.0580 10.4061 10.4061 11.4341 11.4341 k = 0.4054 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3971 -33.3971 -14.5040 -14.5040 -13.1201 -13.1201 -13.0660 -13.0660 2.1175 2.1175 3.2322 3.2322 3.8319 3.8319 5.1058 5.1058 7.8224 7.8224 8.0817 8.0817 9.9101 9.9101 9.9772 9.9772 10.5159 10.5159 11.4401 11.4401 k = 0.4189 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3971 -33.3971 -14.5043 -14.5043 -13.1207 -13.1207 -13.0661 -13.0661 2.1572 2.1572 3.3001 3.3001 3.7635 3.7635 5.0177 5.0177 7.8642 7.8642 8.0604 8.0604 9.9037 9.9037 9.9189 9.9189 10.6294 10.6294 11.4447 11.4447 k = 0.4324 0.5000-0.0000 ( 2232 PWs) bands (ev): -33.3970 -33.3970 -14.5046 -14.5046 -13.1213 -13.1213 -13.0662 -13.0662 2.1939 2.1939 3.3638 3.3638 3.7030 3.7030 4.9363 4.9363 7.9022 7.9022 8.0424 8.0424 9.8390 9.8390 9.9258 9.9258 10.7464 10.7464 11.4483 11.4483 k = 0.4459 0.5000-0.0000 ( 2224 PWs) bands (ev): -33.3970 -33.3970 -14.5048 -14.5048 -13.1218 -13.1218 -13.0663 -13.0663 2.2264 2.2264 3.4212 3.4212 3.6517 3.6517 4.8637 4.8637 7.9354 7.9354 8.0277 8.0277 9.7838 9.7838 9.9316 9.9316 10.8661 10.8661 11.4511 11.4511 k = 0.4595 0.5000-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5050 -14.5050 -13.1222 -13.1222 -13.0664 -13.0664 2.2535 2.2535 3.4688 3.4688 3.6116 3.6116 4.8024 4.8024 7.9625 7.9625 8.0164 8.0164 9.7393 9.7393 9.9360 9.9360 10.9875 10.9875 11.4530 11.4530 k = 0.4730 0.5000-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5051 -14.5051 -13.1225 -13.1225 -13.0665 -13.0665 2.2741 2.2741 3.5017 3.5017 3.5863 3.5863 4.7553 4.7553 7.9823 7.9823 8.0090 8.0090 9.7065 9.7065 9.9392 9.9392 11.1084 11.1084 11.4542 11.4542 k = 0.4865 0.5000-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5052 -14.5052 -13.1226 -13.1226 -13.0665 -13.0665 2.2869 2.2869 3.5152 3.5152 3.5783 3.5783 4.7254 4.7254 7.9927 7.9927 8.0064 8.0064 9.6865 9.6865 9.9410 9.9410 11.2220 11.2220 11.4536 11.4536 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5053 -14.5053 -13.1227 -13.1227 -13.0665 -13.0665 2.2913 2.2913 3.5168 3.5168 3.5787 3.5787 4.7152 4.7152 7.9947 7.9947 8.0071 8.0071 9.6797 9.6797 9.9417 9.9417 11.2879 11.2879 11.4431 11.4431 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5053 -14.5053 -13.1227 -13.1227 -13.0665 -13.0665 2.2913 2.2913 3.5168 3.5168 3.5787 3.5787 4.7152 4.7152 7.9947 7.9947 8.0071 8.0071 9.6797 9.6797 9.9417 9.9417 11.2879 11.2879 11.4431 11.4431 k = 0.4904 0.4904-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5052 -14.5052 -13.1226 -13.1226 -13.0665 -13.0665 2.2868 2.2868 3.5160 3.5160 3.5775 3.5775 4.7256 4.7256 7.9928 7.9928 8.0062 8.0062 9.6866 9.6866 9.9410 9.9410 11.2227 11.2227 11.4453 11.4453 k = 0.4808 0.4808-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5051 -14.5051 -13.1224 -13.1224 -13.0665 -13.0665 2.2735 2.2735 3.5132 3.5132 3.5748 3.5748 4.7561 4.7561 7.9837 7.9837 8.0074 8.0074 9.7069 9.7069 9.9387 9.9387 11.1147 11.1147 11.4214 11.4214 k = 0.4712 0.4712-0.0000 ( 2222 PWs) bands (ev): -33.3969 -33.3969 -14.5050 -14.5050 -13.1222 -13.1222 -13.0664 -13.0664 2.2512 2.2512 3.5075 3.5075 3.5733 3.5733 4.8048 4.8048 7.9661 7.9661 8.0125 8.0125 9.7401 9.7401 9.9337 9.9337 11.0048 11.0048 11.3849 11.3849 k = 0.4615 0.4615-0.0000 ( 2218 PWs) bands (ev): -33.3969 -33.3969 -14.5048 -14.5048 -13.1218 -13.1218 -13.0663 -13.0663 2.2201 2.2201 3.4995 3.4995 3.5750 3.5750 4.8692 4.8692 7.9416 7.9416 8.0206 8.0206 9.7854 9.7854 9.9241 9.9241 10.9012 10.9012 11.3409 11.3409 k = 0.4519 0.4519-0.0000 ( 2222 PWs) bands (ev): -33.3970 -33.3970 -14.5046 -14.5046 -13.1213 -13.1213 -13.0663 -13.0663 2.1803 2.1803 3.4911 3.4911 3.5804 3.5804 4.9466 4.9466 7.9118 7.9118 8.0313 8.0313 9.8418 9.8418 9.9074 9.9074 10.8086 10.8086 11.2923 11.2923 k = 0.4423 0.4423-0.0000 ( 2222 PWs) bands (ev): -33.3970 -33.3970 -14.5043 -14.5043 -13.1207 -13.1207 -13.0662 -13.0662 2.1323 2.1323 3.4847 3.4847 3.5891 3.5891 5.0345 5.0345 7.8777 7.8777 8.0444 8.0444 9.8801 9.8801 9.9082 9.9082 10.7312 10.7312 11.2408 11.2408 k = 0.4327 0.4327-0.0000 ( 2228 PWs) bands (ev): -33.3971 -33.3971 -14.5039 -14.5039 -13.1199 -13.1199 -13.0660 -13.0660 2.0766 2.0766 3.4821 3.4821 3.6006 3.6006 5.1309 5.1309 7.8405 7.8405 8.0600 8.0600 9.8393 9.8393 9.9835 9.9835 10.6729 10.6729 11.1876 11.1876 k = 0.4231 0.4231-0.0000 ( 2228 PWs) bands (ev): -33.3972 -33.3972 -14.5035 -14.5035 -13.1191 -13.1191 -13.0659 -13.0659 2.0140 2.0140 3.4846 3.4846 3.6145 3.6145 5.2342 5.2342 7.8009 7.8009 8.0779 8.0779 9.7831 9.7831 10.0668 10.0668 10.6359 10.6359 11.1331 11.1331 k = 0.4135 0.4135-0.0000 ( 2224 PWs) bands (ev): -33.3972 -33.3972 -14.5031 -14.5031 -13.1182 -13.1182 -13.0658 -13.0658 1.9454 1.9454 3.4928 3.4928 3.6308 3.6308 5.3427 5.3427 7.7599 7.7599 8.0983 8.0983 9.7124 9.7124 10.1574 10.1574 10.6200 10.6200 11.0777 11.0777 k = 0.4038 0.4038-0.0000 ( 2232 PWs) bands (ev): -33.3973 -33.3973 -14.5026 -14.5026 -13.1171 -13.1171 -13.0656 -13.0656 1.8716 1.8716 3.5068 3.5068 3.6493 3.6493 5.4555 5.4555 7.7180 7.7180 8.1210 8.1210 9.6295 9.6295 10.2544 10.2544 10.6231 10.6231 11.0215 11.0215 k = 0.3942 0.3942-0.0000 ( 2232 PWs) bands (ev): -33.3974 -33.3974 -14.5020 -14.5020 -13.1160 -13.1160 -13.0654 -13.0654 1.7936 1.7936 3.5266 3.5266 3.6699 3.6699 5.5716 5.5716 7.6759 7.6759 8.1461 8.1461 9.5379 9.5379 10.3573 10.3573 10.6420 10.6420 10.9645 10.9645 k = 0.3846 0.3846-0.0000 ( 2232 PWs) bands (ev): -33.3975 -33.3975 -14.5014 -14.5014 -13.1148 -13.1148 -13.0652 -13.0652 1.7123 1.7123 3.5519 3.5519 3.6926 3.6926 5.6901 5.6901 7.6341 7.6341 8.1735 8.1735 9.4406 9.4406 10.4655 10.4655 10.6741 10.6741 10.9064 10.9064 k = 0.3750 0.3750-0.0000 ( 2226 PWs) bands (ev): -33.3976 -33.3976 -14.5008 -14.5008 -13.1134 -13.1134 -13.0650 -13.0650 1.6285 1.6285 3.5826 3.5826 3.7174 3.7174 5.8104 5.8104 7.5929 7.5929 8.2032 8.2032 9.3405 9.3405 10.5785 10.5785 10.7167 10.7167 10.8472 10.8472 k = 0.3654 0.3654-0.0000 ( 2238 PWs) bands (ev): -33.3977 -33.3977 -14.5001 -14.5001 -13.1120 -13.1120 -13.0647 -13.0647 1.5428 1.5428 3.6182 3.6182 3.7442 3.7442 5.9317 5.9317 7.5526 7.5526 8.2353 8.2353 9.2394 9.2394 10.6953 10.6953 10.7649 10.7649 10.7904 10.7904 k = 0.3558 0.3558-0.0000 ( 2238 PWs) bands (ev): -33.3978 -33.3978 -14.4994 -14.4994 -13.1105 -13.1105 -13.0645 -13.0645 1.4559 1.4559 3.6586 3.6586 3.7730 3.7730 6.0535 6.0535 7.5135 7.5135 8.2696 8.2696 9.1390 9.1390 10.7207 10.7207 10.8111 10.8111 10.8367 10.8367 k = 0.3462 0.3462-0.0000 ( 2236 PWs) bands (ev): -33.3979 -33.3979 -14.4986 -14.4986 -13.1090 -13.1090 -13.0642 -13.0642 1.3684 1.3684 3.7034 3.7034 3.8039 3.8039 6.1750 6.1750 7.4758 7.4758 8.3063 8.3063 9.0405 9.0405 10.6555 10.6555 10.8903 10.8903 10.9485 10.9485 k = 0.3365 0.3365-0.0000 ( 2244 PWs) bands (ev): -33.3980 -33.3980 -14.4978 -14.4978 -13.1073 -13.1073 -13.0639 -13.0639 1.2806 1.2806 3.7523 3.7523 3.8368 3.8368 6.2957 6.2957 7.4397 7.4397 8.3451 8.3451 8.9452 8.9452 10.5869 10.5869 10.9627 10.9627 11.0768 11.0768 k = 0.3269 0.3269-0.0000 ( 2248 PWs) bands (ev): -33.3982 -33.3982 -14.4970 -14.4970 -13.1056 -13.1056 -13.0636 -13.0636 1.1929 1.1929 3.8052 3.8052 3.8717 3.8717 6.4146 6.4146 7.4052 7.4052 8.3862 8.3862 8.8541 8.8541 10.5147 10.5147 11.0390 11.0390 11.2094 11.2094 k = 0.3173 0.3173-0.0000 ( 2248 PWs) bands (ev): -33.3983 -33.3983 -14.4961 -14.4961 -13.1038 -13.1038 -13.0633 -13.0633 1.1058 1.1058 3.8617 3.8617 3.9085 3.9085 6.5308 6.5308 7.3726 7.3726 8.4295 8.4295 8.7685 8.7685 10.4385 10.4385 11.1193 11.1193 11.3453 11.3453 k = 0.3077 0.3077-0.0000 ( 2248 PWs) bands (ev): -33.3984 -33.3984 -14.4952 -14.4952 -13.1020 -13.1020 -13.0630 -13.0630 1.0195 1.0195 3.9216 3.9216 3.9475 3.9475 6.6432 6.6432 7.3418 7.3418 8.4748 8.4748 8.6896 8.6896 10.3580 10.3580 11.2026 11.2026 11.4838 11.4838 k = 0.2981 0.2981-0.0000 ( 2246 PWs) bands (ev): -33.3986 -33.3986 -14.4943 -14.4943 -13.1000 -13.1000 -13.0626 -13.0626 0.9342 0.9342 3.9839 3.9839 3.9892 3.9892 6.7505 6.7505 7.3129 7.3129 8.5219 8.5219 8.6193 8.6193 10.2728 10.2728 11.2882 11.2882 11.6243 11.6243 k = 0.2885 0.2885-0.0000 ( 2246 PWs) bands (ev): -33.3987 -33.3987 -14.4934 -14.4934 -13.0981 -13.0981 -13.0623 -13.0623 0.8503 0.8503 4.0307 4.0307 4.0514 4.0514 6.8506 6.8506 7.2861 7.2861 8.5531 8.5531 8.5772 8.5772 10.1827 10.1827 11.3746 11.3746 11.7648 11.7648 k = 0.2788 0.2788-0.0000 ( 2246 PWs) bands (ev): -33.3988 -33.3988 -14.4924 -14.4924 -13.0961 -13.0961 -13.0619 -13.0619 0.7678 0.7678 4.0756 4.0756 4.1203 4.1203 6.9417 6.9417 7.2612 7.2612 8.5086 8.5086 8.6252 8.6252 10.0876 10.0876 11.4604 11.4604 11.8996 11.8996 k = 0.2692 0.2692-0.0000 ( 2250 PWs) bands (ev): -33.3990 -33.3990 -14.4915 -14.4915 -13.0941 -13.0941 -13.0615 -13.0615 0.6870 0.6870 4.1223 4.1223 4.1919 4.1919 7.0210 7.0210 7.2383 7.2383 8.4756 8.4756 8.6786 8.6786 9.9877 9.9877 11.5434 11.5434 11.9986 11.9986 k = 0.2596 0.2596-0.0000 ( 2242 PWs) bands (ev): -33.3991 -33.3991 -14.4905 -14.4905 -13.0920 -13.0920 -13.0611 -13.0611 0.6080 0.6080 4.1710 4.1710 4.2658 4.2658 7.0861 7.0861 7.2175 7.2175 8.4597 8.4597 8.7343 8.7343 9.8832 9.8832 11.6208 11.6208 11.9803 11.9803 k = 0.2500 0.2500-0.0000 ( 2241 PWs) bands (ev): -33.3992 -33.3992 -14.4895 -14.4895 -13.0900 -13.0900 -13.0608 -13.0608 0.5309 0.5309 4.2216 4.2216 4.3419 4.3419 7.1350 7.1350 7.1987 7.1987 8.4634 8.4634 8.7919 8.7919 9.7743 9.7743 11.6891 11.6891 11.8943 11.8943 k = 0.2404 0.2404-0.0000 ( 2245 PWs) bands (ev): -33.3994 -33.3994 -14.4885 -14.4885 -13.0879 -13.0879 -13.0604 -13.0604 0.4560 0.4560 4.2740 4.2740 4.4199 4.4199 7.1657 7.1657 7.1829 7.1829 8.4874 8.4874 8.8513 8.8513 9.6614 9.6614 11.7439 11.7439 11.7965 11.7965 k = 0.2308 0.2308-0.0000 ( 2241 PWs) bands (ev): -33.3995 -33.3995 -14.4875 -14.4875 -13.0858 -13.0858 -13.0600 -13.0600 0.3832 0.3832 4.3284 4.3284 4.4995 4.4995 7.1649 7.1649 7.1842 7.1842 8.5312 8.5312 8.9125 8.9125 9.5452 9.5452 11.6936 11.6936 11.7861 11.7861 k = 0.2212 0.2212-0.0000 ( 2237 PWs) bands (ev): -33.3996 -33.3996 -14.4866 -14.4866 -13.0837 -13.0837 -13.0596 -13.0596 0.3127 0.3127 4.3846 4.3846 4.5805 4.5805 7.1524 7.1524 7.1848 7.1848 8.5926 8.5926 8.9753 8.9753 9.4261 9.4261 11.5939 11.5939 11.8089 11.8089 k = 0.2115 0.2115-0.0000 ( 2243 PWs) bands (ev): -33.3998 -33.3998 -14.4856 -14.4856 -13.0816 -13.0816 -13.0592 -13.0592 0.2447 0.2447 4.4426 4.4426 4.6624 4.6624 7.1411 7.1411 7.1748 7.1748 8.6686 8.6686 9.0397 9.0397 9.3047 9.3047 11.4956 11.4956 11.8163 11.8163 k = 0.2019 0.2019-0.0000 ( 2243 PWs) bands (ev): -33.3999 -33.3999 -14.4846 -14.4846 -13.0795 -13.0795 -13.0588 -13.0588 0.1791 0.1791 4.5024 4.5024 4.7449 4.7449 7.1315 7.1315 7.1568 7.1568 8.7559 8.7559 9.1047 9.1047 9.1822 9.1822 11.3994 11.3994 11.8102 11.8102 k = 0.1923 0.1923-0.0000 ( 2247 PWs) bands (ev): -33.4000 -33.4000 -14.4836 -14.4836 -13.0775 -13.0775 -13.0584 -13.0584 0.1161 0.1161 4.5640 4.5640 4.8277 4.8277 7.1235 7.1235 7.1338 7.1338 8.8517 8.8517 9.0555 9.0555 9.1741 9.1741 11.3058 11.3058 11.7928 11.7928 k = 0.1827 0.1827-0.0000 ( 2243 PWs) bands (ev): -33.4002 -33.4002 -14.4827 -14.4827 -13.0755 -13.0755 -13.0580 -13.0580 0.0557 0.0557 4.6273 4.6273 4.9102 4.9102 7.1080 7.1080 7.1171 7.1171 8.9292 8.9292 8.9548 8.9548 9.2421 9.2421 11.2150 11.2150 11.7644 11.7644 k = 0.1731 0.1731-0.0000 ( 2237 PWs) bands (ev): -33.4003 -33.4003 -14.4818 -14.4818 -13.0735 -13.0735 -13.0576 -13.0576 -0.0020 -0.0020 4.6921 4.6921 4.9920 4.9920 7.0815 7.0815 7.1122 7.1122 8.8046 8.8046 9.0593 9.0593 9.3115 9.3115 11.1273 11.1273 11.7238 11.7238 k = 0.1635 0.1635-0.0000 ( 2237 PWs) bands (ev): -33.4004 -33.4004 -14.4809 -14.4809 -13.0716 -13.0716 -13.0572 -13.0572 -0.0569 -0.0569 4.7586 4.7586 5.0725 5.0725 7.0560 7.0560 7.1086 7.1086 8.6789 8.6789 9.1670 9.1670 9.3818 9.3818 11.0429 11.0429 11.6686 11.6686 k = 0.1538 0.1538-0.0000 ( 2233 PWs) bands (ev): -33.4005 -33.4005 -14.4800 -14.4800 -13.0698 -13.0698 -13.0569 -13.0569 -0.1090 -0.1090 4.8264 4.8264 5.1511 5.1511 7.0326 7.0326 7.1063 7.1063 8.5538 8.5538 9.2752 9.2752 9.4528 9.4528 10.9619 10.9619 11.5966 11.5966 k = 0.1442 0.1442-0.0000 ( 2239 PWs) bands (ev): -33.4006 -33.4006 -14.4792 -14.4792 -13.0680 -13.0680 -13.0565 -13.0565 -0.1582 -0.1582 4.8956 4.8956 5.2272 5.2272 7.0124 7.0124 7.1052 7.1052 8.4297 8.4297 9.3827 9.3827 9.5241 9.5241 10.8846 10.8846 11.5085 11.5085 k = 0.1346 0.1346-0.0000 ( 2231 PWs) bands (ev): -33.4007 -33.4007 -14.4784 -14.4784 -13.0663 -13.0663 -13.0562 -13.0562 -0.2044 -0.2044 4.9660 4.9660 5.2999 5.2999 6.9962 6.9962 7.1051 7.1051 8.3069 8.3069 9.4882 9.4882 9.5956 9.5956 10.8110 10.8110 11.4076 11.4076 k = 0.1250 0.1250-0.0000 ( 2225 PWs) bands (ev): -33.4008 -33.4008 -14.4777 -14.4777 -13.0647 -13.0647 -13.0559 -13.0559 -0.2477 -0.2477 5.0374 5.0374 5.3687 5.3687 6.9848 6.9848 7.1060 7.1060 8.1860 8.1860 9.5903 9.5903 9.6669 9.6669 10.7415 10.7415 11.2981 11.2981 k = 0.1154 0.1154-0.0000 ( 2227 PWs) bands (ev): -33.4009 -33.4009 -14.4770 -14.4770 -13.0631 -13.0631 -13.0556 -13.0556 -0.2879 -0.2879 5.1094 5.1094 5.4327 5.4327 6.9786 6.9786 7.1076 7.1076 8.0673 8.0673 9.6879 9.6879 9.7378 9.7378 10.6762 10.6762 11.1842 11.1842 k = 0.1058 0.1058-0.0000 ( 2235 PWs) bands (ev): -33.4010 -33.4010 -14.4763 -14.4763 -13.0617 -13.0617 -13.0553 -13.0553 -0.3251 -0.3251 5.1820 5.1820 5.4914 5.4914 6.9779 6.9779 7.1098 7.1098 7.9513 7.9513 9.7794 9.7794 9.8083 9.8083 10.6153 10.6153 11.0693 11.0693 k = 0.0962 0.0962-0.0000 ( 2229 PWs) bands (ev): -33.4011 -33.4011 -14.4757 -14.4757 -13.0603 -13.0603 -13.0550 -13.0550 -0.3591 -0.3591 5.2546 5.2546 5.5442 5.5442 6.9826 6.9826 7.1126 7.1126 7.8387 7.8387 9.8617 9.8617 9.8797 9.8797 10.5589 10.5589 10.9558 10.9558 k = 0.0865 0.0865-0.0000 ( 2227 PWs) bands (ev): -33.4011 -33.4011 -14.4751 -14.4751 -13.0591 -13.0591 -13.0547 -13.0547 -0.3900 -0.3900 5.3267 5.3267 5.5909 5.5909 6.9924 6.9924 7.1158 7.1158 7.7300 7.7300 9.9327 9.9327 9.9529 9.9529 10.5073 10.5073 10.8460 10.8460 k = 0.0769 0.0769-0.0000 ( 2227 PWs) bands (ev): -33.4012 -33.4012 -14.4746 -14.4746 -13.0580 -13.0580 -13.0545 -13.0545 -0.4178 -0.4178 5.3977 5.3977 5.6312 5.6312 7.0065 7.0065 7.1193 7.1193 7.6261 7.6261 9.9962 9.9962 10.0223 10.0223 10.4606 10.4606 10.7417 10.7417 k = 0.0673 0.0673-0.0000 ( 2227 PWs) bands (ev): -33.4013 -33.4013 -14.4741 -14.4741 -13.0570 -13.0570 -13.0543 -13.0543 -0.4423 -0.4423 5.4668 5.4668 5.6653 5.6653 7.0239 7.0239 7.1230 7.1230 7.5280 7.5280 10.0546 10.0546 10.0845 10.0845 10.4190 10.4190 10.6446 10.6446 k = 0.0577 0.0577-0.0000 ( 2237 PWs) bands (ev): -33.4013 -33.4013 -14.4737 -14.4737 -13.0561 -13.0561 -13.0541 -13.0541 -0.4636 -0.4636 5.5328 5.5328 5.6934 5.6934 7.0430 7.0430 7.1270 7.1270 7.4368 7.4368 10.1077 10.1077 10.1383 10.1383 10.3828 10.3828 10.5563 10.5563 k = 0.0481 0.0481-0.0000 ( 2243 PWs) bands (ev): -33.4014 -33.4014 -14.4734 -14.4734 -13.0554 -13.0554 -13.0540 -13.0540 -0.4817 -0.4817 5.5943 5.5943 5.7160 5.7160 7.0619 7.0619 7.1313 7.1313 7.3544 7.3544 10.1546 10.1546 10.1834 10.1834 10.3522 10.3522 10.4783 10.4783 k = 0.0385 0.0385-0.0000 ( 2249 PWs) bands (ev): -33.4015 -33.4015 -14.4731 -14.4731 -13.0547 -13.0547 -13.0539 -13.0539 -0.4965 -0.4965 5.6495 5.6495 5.7336 5.7336 7.0783 7.0783 7.1363 7.1363 7.2827 7.2827 10.1941 10.1941 10.2198 10.2198 10.3276 10.3276 10.4122 10.4122 k = 0.0288 0.0288-0.0000 ( 2245 PWs) bands (ev): -33.4015 -33.4015 -14.4729 -14.4729 -13.0543 -13.0543 -13.0538 -13.0538 -0.5080 -0.5080 5.6962 5.6962 5.7467 5.7467 7.0897 7.0897 7.1422 7.1422 7.2247 7.2247 10.2255 10.2255 10.2467 10.2467 10.3100 10.3100 10.3592 10.3592 k = 0.0192 0.0192-0.0000 ( 2245 PWs) bands (ev): -33.4015 -33.4015 -14.4727 -14.4727 -13.0539 -13.0539 -13.0537 -13.0537 -0.5163 -0.5163 5.7321 5.7321 5.7556 5.7556 7.0941 7.0941 7.1485 7.1485 7.1836 7.1836 10.2478 10.2478 10.2619 10.2619 10.3014 10.3014 10.3208 10.3208 k = 0.0096 0.0096-0.0000 ( 2235 PWs) bands (ev): -33.4015 -33.4015 -14.4726 -14.4726 -13.0537 -13.0537 -13.0536 -13.0536 -0.5212 -0.5212 5.7548 5.7548 5.7609 5.7609 7.0924 7.0924 7.1534 7.1534 7.1615 7.1615 10.2610 10.2610 10.2654 10.2654 10.2956 10.2956 10.3043 10.3043 k = 0.0000 0.0000 0.0000 ( 2205 PWs) bands (ev): -33.4014 -33.4014 -14.4726 -14.4726 -13.0536 -13.0536 -13.0536 -13.0536 -0.5229 -0.5229 5.7626 5.7626 5.7626 5.7626 7.0904 7.0904 7.1552 7.1552 7.1552 7.1552 10.2651 10.2651 10.2651 10.2651 10.2889 10.2889 10.3052 10.3052 k = 0.0000 0.0000 0.0000 ( 2205 PWs) bands (ev): -33.4014 -33.4014 -14.4726 -14.4726 -13.0536 -13.0536 -13.0536 -13.0536 -0.5229 -0.5229 5.7626 5.7626 5.7626 5.7626 7.0904 7.0904 7.1552 7.1552 7.1552 7.1552 10.2651 10.2651 10.2651 10.2651 10.2889 10.2889 10.3052 10.3052 k = 0.0079 0.0079 0.0079 ( 2235 PWs) bands (ev): -33.4015 -33.4015 -14.4726 -14.4726 -13.0537 -13.0537 -13.0537 -13.0537 -0.5212 -0.5212 5.7576 5.7576 5.7579 5.7579 7.0923 7.0923 7.1535 7.1535 7.1616 7.1616 10.2608 10.2608 10.2654 10.2654 10.2955 10.2955 10.3047 10.3047 k = 0.0159 0.0159 0.0159 ( 2247 PWs) bands (ev): -33.4015 -33.4015 -14.4727 -14.4727 -13.0538 -13.0538 -13.0538 -13.0538 -0.5162 -0.5162 5.7429 5.7429 5.7440 5.7440 7.0896 7.0896 7.1566 7.1566 7.1806 7.1806 10.2478 10.2478 10.2610 10.2610 10.2970 10.2970 10.3264 10.3264 k = 0.0238 0.0238 0.0238 ( 2253 PWs) bands (ev): -33.4015 -33.4015 -14.4729 -14.4729 -13.0541 -13.0541 -13.0540 -13.0540 -0.5077 -0.5077 5.7193 5.7193 5.7218 5.7218 7.0679 7.0679 7.1787 7.1787 7.2114 7.2114 10.2264 10.2264 10.2451 10.2451 10.2976 10.2976 10.3722 10.3722 k = 0.0317 0.0317 0.0317 ( 2253 PWs) bands (ev): -33.4015 -33.4015 -14.4731 -14.4731 -13.0544 -13.0544 -13.0543 -13.0543 -0.4959 -0.4959 5.6881 5.6881 5.6922 5.6922 7.0293 7.0293 7.2177 7.2177 7.2528 7.2528 10.1967 10.1967 10.2173 10.2173 10.3034 10.3034 10.4358 10.4358 k = 0.0397 0.0397 0.0397 ( 2247 PWs) bands (ev): -33.4014 -33.4014 -14.4734 -14.4734 -13.0548 -13.0548 -13.0546 -13.0546 -0.4808 -0.4808 5.6506 5.6506 5.6565 5.6565 6.9788 6.9788 7.2684 7.2684 7.3034 7.3034 10.1592 10.1592 10.1799 10.1799 10.3128 10.3128 10.5153 10.5153 k = 0.0476 0.0476 0.0476 ( 2244 PWs) bands (ev): -33.4014 -33.4014 -14.4738 -14.4738 -13.0553 -13.0553 -13.0550 -13.0550 -0.4624 -0.4624 5.6080 5.6080 5.6159 5.6159 6.9193 6.9193 7.3278 7.3278 7.3618 7.3618 10.1145 10.1145 10.1344 10.1344 10.3250 10.3250 10.6087 10.6087 k = 0.0556 0.0556 0.0556 ( 2232 PWs) bands (ev): -33.4013 -33.4013 -14.4742 -14.4742 -13.0559 -13.0559 -13.0555 -13.0555 -0.4406 -0.4406 5.5617 5.5617 5.5715 5.5715 6.8528 6.8528 7.3940 7.3940 7.4266 7.4266 10.0632 10.0632 10.0820 10.0820 10.3398 10.3398 10.7145 10.7145 k = 0.0635 0.0635 0.0635 ( 2232 PWs) bands (ev): -33.4012 -33.4012 -14.4746 -14.4746 -13.0566 -13.0566 -13.0561 -13.0561 -0.4155 -0.4155 5.5127 5.5127 5.5243 5.5243 6.7809 6.7809 7.4655 7.4655 7.4964 7.4964 10.0064 10.0064 10.0238 10.0238 10.3569 10.3569 10.8310 10.8310 k = 0.0714 0.0714 0.0714 ( 2226 PWs) bands (ev): -33.4011 -33.4011 -14.4752 -14.4752 -13.0573 -13.0573 -13.0567 -13.0567 -0.3872 -0.3872 5.4617 5.4617 5.4751 5.4751 6.7048 6.7048 7.5408 7.5408 7.5700 7.5700 9.9452 9.9452 9.9610 9.9610 10.3763 10.3763 10.9566 10.9566 k = 0.0794 0.0794 0.0794 ( 2235 PWs) bands (ev): -33.4011 -33.4011 -14.4758 -14.4758 -13.0582 -13.0582 -13.0574 -13.0574 -0.3556 -0.3556 5.4094 5.4094 5.4245 5.4245 6.6259 6.6259 7.6186 7.6186 7.6461 7.6461 9.8810 9.8810 9.8951 9.8951 10.3979 10.3979 11.0895 11.0895 k = 0.0873 0.0873 0.0873 ( 2235 PWs) bands (ev): -33.4010 -33.4010 -14.4764 -14.4764 -13.0591 -13.0591 -13.0582 -13.0582 -0.3209 -0.3209 5.3564 5.3564 5.3732 5.3732 6.5451 6.5451 7.6974 7.6974 7.7233 7.7233 9.8153 9.8153 9.8276 9.8276 10.4216 10.4216 11.2283 11.2283 k = 0.0952 0.0952 0.0952 ( 2235 PWs) bands (ev): -33.4009 -33.4009 -14.4771 -14.4771 -13.0601 -13.0601 -13.0590 -13.0590 -0.2830 -0.2830 5.3032 5.3032 5.3214 5.3214 6.4633 6.4633 7.7759 7.7759 7.8000 7.8000 9.7501 9.7501 9.7606 9.7606 10.4473 10.4473 11.3709 11.3709 k = 0.1032 0.1032 0.1032 ( 2235 PWs) bands (ev): -33.4008 -33.4008 -14.4778 -14.4778 -13.0611 -13.0611 -13.0599 -13.0599 -0.2419 -0.2419 5.2500 5.2500 5.2696 5.2696 6.3812 6.3812 7.8521 7.8521 7.8745 7.8745 9.6875 9.6875 9.6960 9.6960 10.4750 10.4750 11.5153 11.5153 k = 0.1111 0.1111 0.1111 ( 2241 PWs) bands (ev): -33.4007 -33.4007 -14.4786 -14.4786 -13.0622 -13.0622 -13.0608 -13.0608 -0.1978 -0.1978 5.1971 5.1971 5.2180 5.2180 6.2995 6.2995 7.9240 7.9240 7.9446 7.9446 9.6301 9.6301 9.6365 9.6365 10.5046 10.5046 11.6581 11.6581 k = 0.1190 0.1190 0.1190 ( 2238 PWs) bands (ev): -33.4006 -33.4006 -14.4794 -14.4794 -13.0634 -13.0634 -13.0618 -13.0618 -0.1507 -0.1507 5.1447 5.1447 5.1669 5.1669 6.2187 6.2187 7.9891 7.9891 8.0077 8.0077 9.5808 9.5808 9.5851 9.5851 10.5360 10.5360 11.7944 11.7944 k = 0.1270 0.1270 0.1270 ( 2244 PWs) bands (ev): -33.4005 -33.4005 -14.4803 -14.4803 -13.0646 -13.0646 -13.0629 -13.0629 -0.1005 -0.1005 5.0930 5.0930 5.1163 5.1163 6.1393 6.1393 8.0442 8.0442 8.0610 8.0610 9.5431 9.5431 9.5451 9.5451 10.5690 10.5690 11.9159 11.9159 k = 0.1349 0.1349 0.1349 ( 2244 PWs) bands (ev): -33.4004 -33.4004 -14.4812 -14.4812 -13.0659 -13.0659 -13.0640 -13.0640 -0.0475 -0.0475 5.0422 5.0422 5.0664 5.0664 6.0617 6.0617 8.0864 8.0864 8.1013 8.1013 9.5200 9.5200 9.5203 9.5203 10.6034 10.6034 12.0077 12.0077 k = 0.1429 0.1429 0.1429 ( 2250 PWs) bands (ev): -33.4002 -33.4002 -14.4822 -14.4822 -13.0672 -13.0672 -13.0652 -13.0652 0.0085 0.0085 4.9921 4.9921 5.0173 5.0173 5.9861 5.9861 8.1127 8.1127 8.1258 8.1258 9.5129 9.5129 9.5155 9.5155 10.6391 10.6391 12.0469 12.0469 k = 0.1508 0.1508 0.1508 ( 2244 PWs) bands (ev): -33.4001 -33.4001 -14.4831 -14.4831 -13.0685 -13.0685 -13.0663 -13.0663 0.0672 0.0672 4.9431 4.9431 4.9690 4.9690 5.9131 5.9131 8.1214 8.1214 8.1329 8.1329 9.5259 9.5259 9.5307 9.5307 10.6758 10.6758 12.0130 12.0130 k = 0.1587 0.1587 0.1587 ( 2244 PWs) bands (ev): -33.3999 -33.3999 -14.4841 -14.4841 -13.0699 -13.0699 -13.0676 -13.0676 0.1286 0.1286 4.8950 4.8950 4.9216 4.9216 5.8427 5.8427 8.1121 8.1121 8.1226 8.1226 9.5595 9.5595 9.5661 9.5661 10.7130 10.7130 11.9095 11.9095 k = 0.1667 0.1667 0.1667 ( 2232 PWs) bands (ev): -33.3998 -33.3998 -14.4852 -14.4852 -13.0713 -13.0713 -13.0688 -13.0688 0.1928 0.1928 4.8480 4.8480 4.8752 4.8752 5.7752 5.7752 8.0864 8.0864 8.0962 8.0962 9.6123 9.6123 9.6204 9.6204 10.7498 10.7498 11.7598 11.7598 k = 0.1746 0.1746 0.1746 ( 2232 PWs) bands (ev): -33.3996 -33.3996 -14.4862 -14.4862 -13.0727 -13.0727 -13.0702 -13.0702 0.2595 0.2595 4.8020 4.8020 4.8297 4.8297 5.7108 5.7108 8.0466 8.0466 8.0563 8.0563 9.6821 9.6821 9.6912 9.6912 10.7849 10.7849 11.5860 11.5860 k = 0.1825 0.1825 0.1825 ( 2256 PWs) bands (ev): -33.3995 -33.3995 -14.4873 -14.4873 -13.0742 -13.0742 -13.0715 -13.0715 0.3287 0.3287 4.7571 4.7571 4.7852 4.7852 5.6498 5.6498 7.9957 7.9957 8.0057 8.0057 9.7659 9.7659 9.7757 9.7757 10.8146 10.8146 11.4043 11.4043 k = 0.1905 0.1905 0.1905 ( 2250 PWs) bands (ev): -33.3994 -33.3994 -14.4884 -14.4884 -13.0756 -13.0756 -13.0728 -13.0728 0.4004 0.4004 4.7133 4.7133 4.7416 4.7416 5.5921 5.5921 7.9365 7.9365 7.9473 7.9473 9.8609 9.8609 9.8711 9.8711 10.8276 10.8276 11.2324 11.2324 k = 0.1984 0.1984 0.1984 ( 2244 PWs) bands (ev): -33.3992 -33.3992 -14.4895 -14.4895 -13.0771 -13.0771 -13.0742 -13.0742 0.4744 0.4744 4.6705 4.6705 4.6989 4.6989 5.5381 5.5381 7.8713 7.8713 7.8832 7.8832 9.9646 9.9646 9.9752 9.9752 10.7891 10.7891 11.1089 11.1089 k = 0.2063 0.2063 0.2063 ( 2244 PWs) bands (ev): -33.3990 -33.3990 -14.4906 -14.4906 -13.0786 -13.0786 -13.0756 -13.0756 0.5506 0.5506 4.6287 4.6287 4.6572 4.6572 5.4878 5.4878 7.8021 7.8021 7.8154 7.8154 10.0750 10.0750 10.0858 10.0858 10.6623 10.6623 11.0725 11.0725 k = 0.2143 0.2143 0.2143 ( 2244 PWs) bands (ev): -33.3989 -33.3989 -14.4917 -14.4917 -13.0801 -13.0801 -13.0770 -13.0770 0.6291 0.6291 4.5880 4.5880 4.6164 4.6164 5.4414 5.4414 7.7304 7.7304 7.7453 7.7453 10.1900 10.1900 10.2015 10.2015 10.4849 10.4849 11.0870 11.0870 k = 0.2222 0.2222 0.2222 ( 2238 PWs) bands (ev): -33.3987 -33.3987 -14.4928 -14.4928 -13.0815 -13.0815 -13.0784 -13.0784 0.7096 0.7096 4.5482 4.5482 4.5765 4.5765 5.3988 5.3988 7.6573 7.6573 7.6740 7.6740 10.2767 10.2767 10.3207 10.3207 10.3231 10.3231 11.1180 11.1180 k = 0.2302 0.2302 0.2302 ( 2238 PWs) bands (ev): -33.3985 -33.3985 -14.4939 -14.4939 -13.0830 -13.0830 -13.0798 -13.0798 0.7920 0.7920 4.5095 4.5095 4.5375 4.5375 5.3603 5.3603 7.5838 7.5838 7.6025 7.6025 10.0884 10.0884 10.4339 10.4339 10.4423 10.4423 11.1547 11.1547 k = 0.2381 0.2381 0.2381 ( 2238 PWs) bands (ev): -33.3983 -33.3983 -14.4950 -14.4950 -13.0844 -13.0844 -13.0813 -13.0813 0.8763 0.8763 4.4717 4.4717 4.4994 4.4994 5.3259 5.3259 7.5105 7.5105 7.5313 7.5313 9.8884 9.8884 10.5565 10.5565 10.5652 10.5652 11.1932 11.1932 k = 0.2460 0.2460 0.2460 ( 2238 PWs) bands (ev): -33.3982 -33.3982 -14.4961 -14.4961 -13.0858 -13.0858 -13.0827 -13.0827 0.9624 0.9624 4.4349 4.4349 4.4621 4.4621 5.2956 5.2956 7.4381 7.4381 7.4611 7.4611 9.6885 9.6885 10.6799 10.6799 10.6885 10.6885 11.2317 11.2317 k = 0.2540 0.2540 0.2540 ( 2238 PWs) bands (ev): -33.3980 -33.3980 -14.4972 -14.4972 -13.0872 -13.0872 -13.0841 -13.0841 1.0501 1.0501 4.3990 4.3990 4.4256 4.4256 5.2695 5.2695 7.3668 7.3668 7.3922 7.3922 9.4900 9.4900 10.8028 10.8028 10.8111 10.8111 11.2692 11.2692 k = 0.2619 0.2619 0.2619 ( 2241 PWs) bands (ev): -33.3979 -33.3979 -14.4983 -14.4983 -13.0886 -13.0886 -13.0855 -13.0855 1.1393 1.1393 4.3640 4.3640 4.3899 4.3899 5.2476 5.2476 7.2971 7.2971 7.3250 7.3250 9.2933 9.2933 10.9243 10.9243 10.9322 10.9322 11.3047 11.3047 k = 0.2698 0.2698 0.2698 ( 2247 PWs) bands (ev): -33.3977 -33.3977 -14.4994 -14.4994 -13.0900 -13.0900 -13.0869 -13.0869 1.2300 1.2300 4.3299 4.3299 4.3550 4.3550 5.2300 5.2300 7.2293 7.2293 7.2598 7.2598 9.0990 9.0990 11.0432 11.0432 11.0507 11.0507 11.3374 11.3374 k = 0.2778 0.2778 0.2778 ( 2247 PWs) bands (ev): -33.3975 -33.3975 -14.5005 -14.5005 -13.0913 -13.0913 -13.0883 -13.0883 1.3219 1.3219 4.2967 4.2967 4.3210 4.3210 5.2166 5.2166 7.1635 7.1635 7.1967 7.1967 8.9074 8.9074 11.1588 11.1588 11.1658 11.1658 11.3665 11.3665 k = 0.2857 0.2857 0.2857 ( 2250 PWs) bands (ev): -33.3974 -33.3974 -14.5015 -14.5015 -13.0926 -13.0926 -13.0897 -13.0897 1.4150 1.4150 4.2644 4.2644 4.2877 4.2877 5.2074 5.2074 7.0999 7.0999 7.1359 7.1359 8.7186 8.7186 11.2700 11.2700 11.2765 11.2765 11.3912 11.3912 k = 0.2937 0.2937 0.2937 ( 2250 PWs) bands (ev): -33.3972 -33.3972 -14.5025 -14.5025 -13.0938 -13.0938 -13.0910 -13.0910 1.5091 1.5091 4.2329 4.2329 4.2552 4.2552 5.2023 5.2023 7.0387 7.0387 7.0775 7.0775 8.5329 8.5329 11.3760 11.3760 11.3819 11.3819 11.4106 11.4106 k = 0.3016 0.3016 0.3016 ( 2256 PWs) bands (ev): -33.3971 -33.3971 -14.5035 -14.5035 -13.0951 -13.0951 -13.0923 -13.0923 1.6042 1.6042 4.2023 4.2023 4.2235 4.2235 5.2012 5.2012 6.9800 6.9800 7.0217 7.0217 8.3504 8.3504 11.4237 11.4237 11.4761 11.4761 11.4813 11.4813 k = 0.3095 0.3095 0.3095 ( 2244 PWs) bands (ev): -33.3969 -33.3969 -14.5045 -14.5045 -13.0962 -13.0962 -13.0936 -13.0936 1.7001 1.7001 4.1726 4.1726 4.1926 4.1926 5.2040 5.2040 6.9237 6.9237 6.9684 6.9684 8.1715 8.1715 11.4298 11.4298 11.5693 11.5693 11.5738 11.5738 k = 0.3175 0.3175 0.3175 ( 2239 PWs) bands (ev): -33.3967 -33.3967 -14.5054 -14.5054 -13.0974 -13.0974 -13.0949 -13.0949 1.7967 1.7967 4.1438 4.1438 4.1626 4.1626 5.2105 5.2105 6.8701 6.8701 6.9177 6.9177 7.9964 7.9964 11.4278 11.4278 11.6551 11.6551 11.6591 11.6591 k = 0.3254 0.3254 0.3254 ( 2239 PWs) bands (ev): -33.3966 -33.3966 -14.5063 -14.5063 -13.0985 -13.0985 -13.0961 -13.0961 1.8940 1.8940 4.1159 4.1159 4.1334 4.1334 5.2204 5.2204 6.8191 6.8191 6.8696 6.8696 7.8253 7.8253 11.4170 11.4170 11.7332 11.7332 11.7366 11.7366 k = 0.3333 0.3333 0.3333 ( 2230 PWs) bands (ev): -33.3964 -33.3964 -14.5072 -14.5072 -13.0995 -13.0995 -13.0973 -13.0973 1.9917 1.9917 4.0889 4.0889 4.1051 4.1051 5.2334 5.2334 6.7707 6.7707 6.8242 6.8242 7.6585 7.6585 11.3966 11.3966 11.8034 11.8034 11.8062 11.8062 k = 0.3413 0.3413 0.3413 ( 2239 PWs) bands (ev): -33.3963 -33.3963 -14.5081 -14.5081 -13.1005 -13.1005 -13.0984 -13.0984 2.0897 2.0897 4.0628 4.0628 4.0776 4.0776 5.2490 5.2490 6.7250 6.7250 6.7814 6.7814 7.4964 7.4964 11.3663 11.3663 11.8656 11.8656 11.8679 11.8679 k = 0.3492 0.3492 0.3492 ( 2251 PWs) bands (ev): -33.3962 -33.3962 -14.5089 -14.5089 -13.1015 -13.1015 -13.0995 -13.0995 2.1881 2.1881 4.0377 4.0377 4.0511 4.0511 5.2667 5.2667 6.6819 6.6819 6.7412 6.7412 7.3395 7.3395 11.3260 11.3260 11.9200 11.9200 11.9219 11.9219 k = 0.3571 0.3571 0.3571 ( 2263 PWs) bands (ev): -33.3961 -33.3961 -14.5097 -14.5097 -13.1024 -13.1024 -13.1006 -13.1006 2.2867 2.2867 4.0136 4.0136 4.0256 4.0256 5.2856 5.2856 6.6413 6.6413 6.7036 6.7036 7.1885 7.1885 11.2757 11.2757 11.9670 11.9670 11.9686 11.9686 k = 0.3651 0.3651 0.3651 ( 2263 PWs) bands (ev): -33.3960 -33.3960 -14.5104 -14.5104 -13.1033 -13.1033 -13.1016 -13.1016 2.3854 2.3854 3.9904 3.9904 4.0012 4.0012 5.3048 5.3048 6.6033 6.6033 6.6685 6.6685 7.0442 7.0442 11.2162 11.2162 12.0071 12.0071 12.0084 12.0084 k = 0.3730 0.3730 0.3730 ( 2263 PWs) bands (ev): -33.3959 -33.3959 -14.5111 -14.5111 -13.1041 -13.1041 -13.1026 -13.1026 2.4842 2.4842 3.9684 3.9684 3.9778 3.9778 5.3228 5.3228 6.5677 6.5677 6.6358 6.6358 6.9078 6.9078 11.1482 11.1482 12.0407 12.0407 12.0418 12.0418 k = 0.3810 0.3810 0.3810 ( 2260 PWs) bands (ev): -33.3958 -33.3958 -14.5118 -14.5118 -13.1049 -13.1049 -13.1035 -13.1035 2.5829 2.5829 3.9474 3.9474 3.9555 3.9555 5.3381 5.3381 6.5342 6.5342 6.6056 6.6056 6.7810 6.7810 11.0730 11.0730 12.0686 12.0686 12.0696 12.0696 k = 0.3889 0.3889 0.3889 ( 2263 PWs) bands (ev): -33.3957 -33.3957 -14.5124 -14.5124 -13.1056 -13.1056 -13.1044 -13.1044 2.6814 2.6814 3.9275 3.9275 3.9343 3.9343 5.3484 5.3484 6.5021 6.5021 6.5777 6.5777 6.6661 6.6661 10.9920 10.9920 12.0914 12.0914 12.0922 12.0922 k = 0.3968 0.3968 0.3968 ( 2257 PWs) bands (ev): -33.3955 -33.3955 -14.5130 -14.5130 -13.1063 -13.1063 -13.1052 -13.1052 2.7798 2.7798 3.9088 3.9088 3.9144 3.9144 5.3511 5.3511 6.4695 6.4695 6.5521 6.5521 6.5674 6.5674 10.9066 10.9066 12.1097 12.1097 12.1105 12.1105 k = 0.4048 0.4048 0.4048 ( 2257 PWs) bands (ev): -33.3955 -33.3955 -14.5136 -14.5136 -13.1069 -13.1069 -13.1060 -13.1060 2.8778 2.8778 3.8913 3.8913 3.8957 3.8957 5.3433 5.3433 6.4292 6.4292 6.4945 6.4945 6.5288 6.5288 10.8186 10.8186 12.1241 12.1241 12.1248 12.1248 k = 0.4127 0.4127 0.4127 ( 2263 PWs) bands (ev): -33.3954 -33.3954 -14.5141 -14.5141 -13.1075 -13.1075 -13.1067 -13.1067 2.9753 2.9753 3.8750 3.8750 3.8783 3.8783 5.3225 5.3225 6.3772 6.3772 6.4534 6.4534 6.5076 6.5076 10.7295 10.7295 12.1353 12.1353 12.1360 12.1360 k = 0.4206 0.4206 0.4206 ( 2263 PWs) bands (ev): -33.3953 -33.3953 -14.5145 -14.5145 -13.1080 -13.1080 -13.1073 -13.1073 3.0721 3.0721 3.8600 3.8600 3.8623 3.8623 5.2870 5.2870 6.3301 6.3301 6.4286 6.4286 6.4885 6.4885 10.6410 10.6410 12.1438 12.1438 12.1444 12.1444 k = 0.4286 0.4286 0.4286 ( 2263 PWs) bands (ev): -33.3952 -33.3952 -14.5150 -14.5150 -13.1085 -13.1085 -13.1079 -13.1079 3.1680 3.1680 3.8463 3.8463 3.8476 3.8476 5.2370 5.2370 6.2967 6.2967 6.4107 6.4107 6.4714 6.4714 10.5547 10.5547 12.1501 12.1501 12.1506 12.1506 k = 0.4365 0.4365 0.4365 ( 2263 PWs) bands (ev): -33.3952 -33.3952 -14.5153 -14.5153 -13.1089 -13.1089 -13.1084 -13.1084 3.2625 3.2625 3.8339 3.8339 3.8344 3.8344 5.1745 5.1745 6.2766 6.2766 6.3974 6.3974 6.4563 6.4563 10.4722 10.4722 12.1546 12.1546 12.1550 12.1550 k = 0.4444 0.4444 0.4444 ( 2269 PWs) bands (ev): -33.3951 -33.3951 -14.5157 -14.5157 -13.1093 -13.1093 -13.1089 -13.1089 3.3550 3.3550 3.8226 3.8226 3.8230 3.8230 5.1028 5.1028 6.2667 6.2667 6.3884 6.3884 6.4431 6.4431 10.3949 10.3949 12.1577 12.1577 12.1580 12.1580 k = 0.4524 0.4524 0.4524 ( 2272 PWs) bands (ev): -33.3951 -33.3951 -14.5160 -14.5160 -13.1096 -13.1096 -13.1093 -13.1093 3.4446 3.4446 3.8124 3.8124 3.8134 3.8134 5.0257 5.0257 6.2631 6.2631 6.3838 6.3838 6.4318 6.4318 10.3243 10.3243 12.1597 12.1597 12.1600 12.1600 k = 0.4603 0.4603 0.4603 ( 2278 PWs) bands (ev): -33.3951 -33.3951 -14.5162 -14.5162 -13.1098 -13.1098 -13.1097 -13.1097 3.5300 3.5300 3.8036 3.8036 3.8052 3.8052 4.9471 4.9471 6.2625 6.2625 6.3834 6.3834 6.4223 6.4223 10.2619 10.2619 12.1609 12.1609 12.1611 12.1611 k = 0.4683 0.4683 0.4683 ( 2278 PWs) bands (ev): -33.3950 -33.3950 -14.5164 -14.5164 -13.1101 -13.1101 -13.1100 -13.1100 3.6091 3.6091 3.7964 3.7964 3.7985 3.7985 4.8712 4.8712 6.2626 6.2626 6.3863 6.3863 6.4146 6.4146 10.2089 10.2089 12.1617 12.1617 12.1618 12.1618 k = 0.4762 0.4762 0.4762 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5166 -14.5166 -13.1102 -13.1102 -13.1102 -13.1102 3.6788 3.6788 3.7908 3.7908 3.7933 3.7933 4.8026 4.8026 6.2626 6.2626 6.3911 6.3911 6.4086 6.4086 10.1663 10.1663 12.1620 12.1620 12.1621 12.1621 k = 0.4841 0.4841 0.4841 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5167 -14.5167 -13.1104 -13.1104 -13.1103 -13.1103 3.7348 3.7348 3.7868 3.7868 3.7896 3.7896 4.7466 4.7466 6.2623 6.2623 6.3961 6.3961 6.4044 6.4044 10.1352 10.1352 12.1622 12.1622 12.1622 12.1622 k = 0.4921 0.4921 0.4921 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5168 -14.5168 -13.1104 -13.1104 -13.1104 -13.1104 3.7717 3.7717 3.7844 3.7844 3.7875 3.7875 4.7093 4.7093 6.2620 6.2620 6.3997 6.3997 6.4018 6.4018 10.1162 10.1162 12.1622 12.1622 12.1622 12.1622 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5168 -14.5168 -13.1105 -13.1105 -13.1105 -13.1105 3.7836 3.7836 3.7836 3.7836 3.7880 3.7880 4.6962 4.6962 6.2618 6.2618 6.4010 6.4010 6.4010 6.4010 10.1099 10.1099 12.1622 12.1622 12.1622 12.1622 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5168 -14.5168 -13.1105 -13.1105 -13.1105 -13.1105 3.7836 3.7836 3.7836 3.7836 3.7880 3.7880 4.6962 4.6962 6.2618 6.2618 6.4010 6.4010 6.4010 6.4010 10.1099 10.1099 12.1622 12.1622 12.1622 12.1622 k = 0.4904 0.5000 0.4904 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5168 -14.5168 -13.1105 -13.1105 -13.1104 -13.1104 3.7726 3.7726 3.7838 3.7838 3.7875 3.7875 4.7091 4.7091 6.2620 6.2620 6.3992 6.3992 6.4023 6.4023 10.1161 10.1161 12.1620 12.1620 12.1625 12.1625 k = 0.4808 0.5000 0.4808 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5167 -14.5167 -13.1105 -13.1105 -13.1103 -13.1103 3.7384 3.7384 3.7826 3.7826 3.7910 3.7910 4.7458 4.7458 6.2620 6.2620 6.3944 6.3944 6.4063 6.4063 10.1346 10.1346 12.1611 12.1611 12.1633 12.1633 k = 0.4712 0.5000 0.4712 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5166 -14.5166 -13.1104 -13.1104 -13.1100 -13.1100 3.6863 3.6863 3.7798 3.7798 3.7979 3.7979 4.8014 4.8014 6.2611 6.2611 6.3875 6.3875 6.4134 6.4134 10.1651 10.1651 12.1597 12.1597 12.1646 12.1646 k = 0.4615 0.5000 0.4615 ( 2274 PWs) bands (ev): -33.3950 -33.3950 -14.5164 -14.5164 -13.1104 -13.1104 -13.1096 -13.1096 3.6216 3.6216 3.7756 3.7756 3.8078 3.8078 4.8707 4.8707 6.2578 6.2578 6.3801 6.3801 6.4246 6.4246 10.2067 10.2067 12.1577 12.1577 12.1662 12.1662 k = 0.4519 0.5000 0.4519 ( 2278 PWs) bands (ev): -33.3951 -33.3951 -14.5162 -14.5162 -13.1104 -13.1104 -13.1092 -13.1092 3.5487 3.5487 3.7697 3.7697 3.8205 3.8205 4.9489 4.9489 6.2508 6.2508 6.3740 6.3740 6.4407 6.4407 10.2585 10.2585 12.1554 12.1554 12.1680 12.1680 k = 0.4423 0.5000 0.4423 ( 2278 PWs) bands (ev): -33.3951 -33.3951 -14.5160 -14.5160 -13.1104 -13.1104 -13.1086 -13.1086 3.4705 3.4705 3.7618 3.7618 3.8360 3.8360 5.0325 5.0325 6.2393 6.2393 6.3705 6.3705 6.4628 6.4628 10.3195 10.3195 12.1526 12.1526 12.1696 12.1696 k = 0.4327 0.5000 0.4327 ( 2272 PWs) bands (ev): -33.3951 -33.3951 -14.5157 -14.5157 -13.1103 -13.1103 -13.1079 -13.1079 3.3891 3.3891 3.7517 3.7517 3.8544 3.8544 5.1188 5.1188 6.2239 6.2239 6.3697 6.3697 6.4920 6.4920 10.3883 10.3883 12.1495 12.1495 12.1710 12.1710 k = 0.4231 0.5000 0.4231 ( 2268 PWs) bands (ev): -33.3952 -33.3952 -14.5154 -14.5154 -13.1103 -13.1103 -13.1071 -13.1071 3.3061 3.3061 3.7389 3.7389 3.8756 3.8756 5.2056 5.2056 6.2064 6.2064 6.3710 6.3710 6.5290 6.5290 10.4636 10.4636 12.1462 12.1462 12.1716 12.1716 k = 0.4135 0.5000 0.4135 ( 2268 PWs) bands (ev): -33.3953 -33.3953 -14.5150 -14.5150 -13.1103 -13.1103 -13.1062 -13.1062 3.2224 3.2224 3.7232 3.7232 3.8996 3.8996 5.2911 5.2911 6.1887 6.1887 6.3739 6.3739 6.5745 6.5745 10.5438 10.5438 12.1428 12.1428 12.1711 12.1711 k = 0.4038 0.5000 0.4038 ( 2268 PWs) bands (ev): -33.3953 -33.3953 -14.5146 -14.5146 -13.1102 -13.1102 -13.1053 -13.1053 3.1388 3.1388 3.7041 3.7041 3.9264 3.9264 5.3740 5.3740 6.1724 6.1724 6.3779 6.3779 6.6293 6.6293 10.6276 10.6276 12.1395 12.1395 12.1691 12.1691 k = 0.3942 0.5000 0.3942 ( 2260 PWs) bands (ev): -33.3954 -33.3954 -14.5142 -14.5142 -13.1101 -13.1101 -13.1042 -13.1042 3.0558 3.0558 3.6813 3.6813 3.9560 3.9560 5.4531 5.4531 6.1592 6.1592 6.3828 6.3828 6.6937 6.6937 10.7131 10.7131 12.1364 12.1364 12.1650 12.1650 k = 0.3846 0.5000 0.3846 ( 2252 PWs) bands (ev): -33.3954 -33.3954 -14.5137 -14.5137 -13.1101 -13.1101 -13.1031 -13.1031 2.9736 2.9736 3.6545 3.6545 3.9885 3.9885 5.5276 5.5276 6.1503 6.1503 6.3885 6.3885 6.7680 6.7680 10.7989 10.7989 12.1336 12.1336 12.1584 12.1584 k = 0.3750 0.5000 0.3750 ( 2252 PWs) bands (ev): -33.3955 -33.3955 -14.5132 -14.5132 -13.1100 -13.1100 -13.1018 -13.1018 2.8927 2.8927 3.6235 3.6235 4.0237 4.0237 5.5969 5.5969 6.1467 6.1467 6.3949 6.3949 6.8523 6.8523 10.8831 10.8831 12.1313 12.1313 12.1486 12.1486 k = 0.3654 0.5000 0.3654 ( 2260 PWs) bands (ev): -33.3956 -33.3956 -14.5126 -14.5126 -13.1099 -13.1099 -13.1005 -13.1005 2.8133 2.8133 3.5883 3.5883 4.0617 4.0617 5.6611 5.6611 6.1492 6.1492 6.4020 6.4020 6.9463 6.9463 10.9642 10.9642 12.1296 12.1296 12.1350 12.1350 k = 0.3558 0.5000 0.3558 ( 2262 PWs) bands (ev): -33.3957 -33.3957 -14.5121 -14.5121 -13.1098 -13.1098 -13.0991 -13.0991 2.7354 2.7354 3.5488 3.5488 4.1025 4.1025 5.7203 5.7203 6.1585 6.1585 6.4099 6.4099 7.0497 7.0497 11.0405 11.0405 12.1170 12.1170 12.1285 12.1285 k = 0.3462 0.5000 0.3462 ( 2262 PWs) bands (ev): -33.3958 -33.3958 -14.5115 -14.5115 -13.1097 -13.1097 -13.0977 -13.0977 2.6592 2.6592 3.5051 3.5051 4.1460 4.1460 5.7749 5.7749 6.1750 6.1750 6.4186 6.4186 7.1617 7.1617 11.1106 11.1106 12.0941 12.0941 12.1280 12.1280 k = 0.3365 0.5000 0.3365 ( 2258 PWs) bands (ev): -33.3959 -33.3959 -14.5108 -14.5108 -13.1096 -13.1096 -13.0961 -13.0961 2.5848 2.5848 3.4574 3.4574 4.1923 4.1923 5.8254 5.8254 6.1988 6.1988 6.4280 6.4280 7.2816 7.2816 11.1731 11.1731 12.0656 12.0656 12.1277 12.1277 k = 0.3269 0.5000 0.3269 ( 2258 PWs) bands (ev): -33.3960 -33.3960 -14.5102 -14.5102 -13.1095 -13.1095 -13.0945 -13.0945 2.5123 2.5123 3.4061 3.4061 4.2413 4.2413 5.8724 5.8724 6.2301 6.2301 6.4384 6.4384 7.4085 7.4085 11.2273 11.2273 12.0313 12.0313 12.1274 12.1274 k = 0.3173 0.5000 0.3173 ( 2258 PWs) bands (ev): -33.3962 -33.3962 -14.5095 -14.5095 -13.1094 -13.1094 -13.0929 -13.0929 2.4418 2.4418 3.3515 3.3515 4.2931 4.2931 5.9166 5.9166 6.2690 6.2690 6.4496 6.4496 7.5417 7.5417 11.2726 11.2726 11.9906 11.9906 12.1265 12.1265 k = 0.3077 0.5000 0.3077 ( 2254 PWs) bands (ev): -33.3963 -33.3963 -14.5088 -14.5088 -13.1093 -13.1093 -13.0911 -13.0911 2.3733 2.3733 3.2940 3.2940 4.3476 4.3476 5.9585 5.9585 6.3152 6.3152 6.4618 6.4618 7.6804 7.6804 11.3090 11.3090 11.9434 11.9434 12.1243 12.1243 k = 0.2981 0.5000 0.2981 ( 2246 PWs) bands (ev): -33.3964 -33.3964 -14.5080 -14.5080 -13.1092 -13.1092 -13.0894 -13.0894 2.3068 2.3068 3.2341 3.2341 4.4048 4.4048 5.9986 5.9986 6.3686 6.3686 6.4749 6.4749 7.8239 7.8239 11.3369 11.3369 11.8898 11.8898 12.1202 12.1202 k = 0.2885 0.5000 0.2885 ( 2254 PWs) bands (ev): -33.3965 -33.3965 -14.5073 -14.5073 -13.1090 -13.1090 -13.0876 -13.0876 2.2424 2.2424 3.1722 3.1722 4.4647 4.4647 6.0372 6.0372 6.4289 6.4289 6.4892 6.4892 7.9715 7.9715 11.3569 11.3569 11.8297 11.8297 12.1137 12.1137 k = 0.2788 0.5000 0.2788 ( 2242 PWs) bands (ev): -33.3966 -33.3966 -14.5065 -14.5065 -13.1089 -13.1089 -13.0857 -13.0857 2.1800 2.1800 3.1088 3.1088 4.5272 4.5272 6.0748 6.0748 6.4932 6.4932 6.5071 6.5071 8.1227 8.1227 11.3698 11.3698 11.7634 11.7634 12.1043 12.1043 k = 0.2692 0.5000 0.2692 ( 2244 PWs) bands (ev): -33.3967 -33.3967 -14.5058 -14.5058 -13.1087 -13.1087 -13.0838 -13.0838 2.1198 2.1198 3.0443 3.0443 4.5924 4.5924 6.1117 6.1117 6.5189 6.5189 6.5711 6.5711 8.2769 8.2769 11.3767 11.3767 11.6914 11.6914 12.0916 12.0916 k = 0.2596 0.5000 0.2596 ( 2244 PWs) bands (ev): -33.3969 -33.3969 -14.5050 -14.5050 -13.1086 -13.1086 -13.0819 -13.0819 2.0617 2.0617 2.9791 2.9791 4.6602 4.6602 6.1480 6.1480 6.5364 6.5364 6.6506 6.6506 8.4334 8.4334 11.3784 11.3784 11.6142 11.6142 12.0751 12.0751 k = 0.2500 0.5000 0.2500 ( 2248 PWs) bands (ev): -33.3970 -33.3970 -14.5042 -14.5042 -13.1084 -13.1084 -13.0800 -13.0800 2.0058 2.0058 2.9137 2.9137 4.7306 4.7306 6.1840 6.1840 6.5545 6.5545 6.7362 6.7362 8.5917 8.5917 11.3757 11.3757 11.5324 11.5324 12.0408 12.0408 k = 0.2404 0.5000 0.2404 ( 2240 PWs) bands (ev): -33.3971 -33.3971 -14.5034 -14.5034 -13.1083 -13.1083 -13.0781 -13.0781 1.9520 1.9520 2.8483 2.8483 4.8036 4.8036 6.2198 6.2198 6.5737 6.5737 6.8275 6.8275 8.7513 8.7513 11.3694 11.3694 11.4467 11.4467 11.8922 11.8922 k = 0.2308 0.5000 0.2308 ( 2236 PWs) bands (ev): -33.3972 -33.3972 -14.5026 -14.5026 -13.1081 -13.1081 -13.0761 -13.0761 1.9003 1.9003 2.7835 2.7835 4.8791 4.8791 6.2556 6.2556 6.5938 6.5938 6.9240 6.9240 8.9114 8.9114 11.3560 11.3560 11.3619 11.3619 11.7228 11.7228 k = 0.2212 0.5000 0.2212 ( 2242 PWs) bands (ev): -33.3974 -33.3974 -14.5018 -14.5018 -13.1079 -13.1079 -13.0742 -13.0742 1.8508 1.8508 2.7194 2.7194 4.9572 4.9572 6.2913 6.2913 6.6149 6.6149 7.0256 7.0256 9.0712 9.0712 11.2659 11.2659 11.3487 11.3487 11.5508 11.5508 k = 0.2115 0.5000 0.2115 ( 2232 PWs) bands (ev): -33.3975 -33.3975 -14.5011 -14.5011 -13.1078 -13.1078 -13.0723 -13.0723 1.8035 1.8035 2.6564 2.6564 5.0376 5.0376 6.3270 6.3270 6.6370 6.6370 7.1320 7.1320 9.2299 9.2299 11.1725 11.1725 11.3345 11.3345 11.3781 11.3781 k = 0.2019 0.5000 0.2019 ( 2236 PWs) bands (ev): -33.3976 -33.3976 -14.5003 -14.5003 -13.1076 -13.1076 -13.0703 -13.0703 1.7583 1.7583 2.5947 2.5947 5.1205 5.1205 6.3628 6.3628 6.6600 6.6600 7.2429 7.2429 9.3863 9.3863 11.0778 11.0778 11.2032 11.2032 11.3206 11.3206 k = 0.1923 0.5000 0.1923 ( 2234 PWs) bands (ev): -33.3977 -33.3977 -14.4995 -14.4995 -13.1074 -13.1074 -13.0685 -13.0685 1.7152 1.7152 2.5346 2.5346 5.2057 5.2057 6.3986 6.3986 6.6838 6.6838 7.3580 7.3580 9.5390 9.5390 10.9825 10.9825 11.0299 11.0299 11.3042 11.3042 k = 0.1827 0.5000 0.1827 ( 2234 PWs) bands (ev): -33.3979 -33.3979 -14.4988 -14.4988 -13.1072 -13.1072 -13.0666 -13.0666 1.6743 1.6743 2.4763 2.4763 5.2932 5.2932 6.4344 6.4344 6.7084 6.7084 7.4771 7.4771 9.6862 9.6862 10.8562 10.8562 10.8880 10.8880 11.2871 11.2871 k = 0.1731 0.5000 0.1731 ( 2236 PWs) bands (ev): -33.3980 -33.3980 -14.4981 -14.4981 -13.1071 -13.1071 -13.0648 -13.0648 1.6356 1.6356 2.4200 2.4200 5.3829 5.3829 6.4701 6.4701 6.7337 6.7337 7.6000 7.6000 9.8256 9.8256 10.6845 10.6845 10.7933 10.7933 11.2693 11.2693 k = 0.1635 0.5000 0.1635 ( 2236 PWs) bands (ev): -33.3981 -33.3981 -14.4974 -14.4974 -13.1069 -13.1069 -13.0630 -13.0630 1.5989 1.5989 2.3659 2.3659 5.4746 5.4746 6.5056 6.5056 6.7596 6.7596 7.7262 7.7262 9.9544 9.9544 10.5140 10.5140 10.6999 10.6999 11.2511 11.2511 k = 0.1538 0.5000 0.1538 ( 2236 PWs) bands (ev): -33.3982 -33.3982 -14.4967 -14.4967 -13.1067 -13.1067 -13.0613 -13.0613 1.5644 1.5644 2.3141 2.3141 5.5684 5.5684 6.5408 6.5408 6.7860 6.7860 7.8557 7.8557 10.0693 10.0693 10.3453 10.3453 10.6084 10.6084 11.2326 11.2326 k = 0.1442 0.5000 0.1442 ( 2236 PWs) bands (ev): -33.3983 -33.3983 -14.4960 -14.4960 -13.1065 -13.1065 -13.0597 -13.0597 1.5321 1.5321 2.2647 2.2647 5.6641 5.6641 6.5756 6.5756 6.8127 6.8127 7.9880 7.9880 10.1657 10.1657 10.1797 10.1797 10.5193 10.5193 11.2139 11.2139 k = 0.1346 0.5000 0.1346 ( 2228 PWs) bands (ev): -33.3984 -33.3984 -14.4954 -14.4954 -13.1064 -13.1064 -13.0581 -13.0581 1.5018 1.5018 2.2180 2.2180 5.7614 5.7614 6.6098 6.6098 6.8396 6.8396 8.1228 8.1228 10.0141 10.0141 10.2438 10.2438 10.4336 10.4336 11.1950 11.1950 k = 0.1250 0.5000 0.1250 ( 2228 PWs) bands (ev): -33.3985 -33.3985 -14.4948 -14.4948 -13.1062 -13.1062 -13.0566 -13.0566 1.4737 1.4737 2.1741 2.1741 5.8601 5.8601 6.6432 6.6432 6.8664 6.8664 8.2598 8.2598 9.8525 9.8525 10.2938 10.2938 10.3560 10.3560 11.1760 11.1760 k = 0.1154 0.5000 0.1154 ( 2228 PWs) bands (ev): -33.3986 -33.3986 -14.4942 -14.4942 -13.1061 -13.1061 -13.0552 -13.0552 1.4477 1.4477 2.1330 2.1330 5.9601 5.9601 6.6757 6.6757 6.8931 6.8931 8.3984 8.3984 9.6941 9.6941 10.2611 10.2611 10.3435 10.3435 11.1566 11.1566 k = 0.1058 0.5000 0.1058 ( 2240 PWs) bands (ev): -33.3987 -33.3987 -14.4937 -14.4937 -13.1059 -13.1059 -13.0539 -13.0539 1.4238 1.4238 2.0948 2.0948 6.0609 6.0609 6.7069 6.7069 6.9192 6.9192 8.5383 8.5383 9.5392 9.5392 10.1883 10.1883 10.3563 10.3563 11.1367 11.1367 k = 0.0962 0.5000 0.0962 ( 2248 PWs) bands (ev): -33.3988 -33.3988 -14.4932 -14.4932 -13.1058 -13.1058 -13.0526 -13.0526 1.4020 1.4020 2.0597 2.0597 6.1622 6.1622 6.7368 6.7368 6.9446 6.9446 8.6789 8.6789 9.3884 9.3884 10.1176 10.1176 10.3565 10.3565 11.1158 11.1158 k = 0.0865 0.5000 0.0865 ( 2236 PWs) bands (ev): -33.3988 -33.3988 -14.4928 -14.4928 -13.1057 -13.1057 -13.0515 -13.0515 1.3823 1.3823 2.0277 2.0277 6.2632 6.2632 6.7649 6.7649 6.9690 6.9690 8.8193 8.8193 9.2423 9.2423 10.0514 10.0514 10.3462 10.3462 11.0929 11.0929 k = 0.0769 0.5000 0.0769 ( 2240 PWs) bands (ev): -33.3989 -33.3989 -14.4924 -14.4924 -13.1056 -13.1056 -13.0505 -13.0505 1.3647 1.3647 1.9989 1.9989 6.3634 6.3634 6.7911 6.7911 6.9921 6.9921 8.9587 8.9587 9.1018 9.1018 9.9906 9.9906 10.3288 10.3288 11.0669 11.0669 k = 0.0673 0.5000 0.0673 ( 2236 PWs) bands (ev): -33.3990 -33.3990 -14.4920 -14.4920 -13.1055 -13.1055 -13.0495 -13.0495 1.3491 1.3491 1.9734 1.9734 6.4615 6.4615 6.8150 6.8150 7.0135 7.0135 8.9678 8.9678 9.0958 9.0958 9.9356 9.9356 10.3075 10.3075 11.0357 11.0357 k = 0.0577 0.5000 0.0577 ( 2232 PWs) bands (ev): -33.3990 -33.3990 -14.4917 -14.4917 -13.1054 -13.1054 -13.0487 -13.0487 1.3357 1.3357 1.9511 1.9511 6.5562 6.5562 6.8365 6.8365 7.0330 7.0330 8.8421 8.8421 9.2290 9.2290 9.8871 9.8871 10.2850 10.2850 10.9975 10.9975 k = 0.0481 0.5000 0.0481 ( 2236 PWs) bands (ev): -33.3991 -33.3991 -14.4914 -14.4914 -13.1053 -13.1053 -13.0480 -13.0480 1.3243 1.3243 1.9322 1.9322 6.6456 6.6456 6.8552 6.8552 7.0501 7.0501 8.7263 8.7263 9.3560 9.3560 9.8456 9.8456 10.2632 10.2632 10.9508 10.9508 k = 0.0385 0.5000 0.0385 ( 2232 PWs) bands (ev): -33.3991 -33.3991 -14.4912 -14.4912 -13.1052 -13.1052 -13.0475 -13.0475 1.3150 1.3150 1.9167 1.9167 6.7271 6.7271 6.8708 6.8708 7.0646 7.0646 8.6233 8.6233 9.4732 9.4732 9.8119 9.8119 10.2436 10.2436 10.8971 10.8971 k = 0.0288 0.5000 0.0288 ( 2248 PWs) bands (ev): -33.3992 -33.3992 -14.4910 -14.4910 -13.1052 -13.1052 -13.0470 -13.0470 1.3078 1.3078 1.9046 1.9046 6.7972 6.7972 6.8833 6.8833 7.0763 7.0763 8.5363 8.5363 9.5751 9.5751 9.7873 9.7873 10.2274 10.2274 10.8409 10.8409 k = 0.0192 0.5000 0.0192 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4909 -14.4909 -13.1051 -13.1051 -13.0467 -13.0467 1.3026 1.3026 1.8959 1.8959 6.8520 6.8520 6.8923 6.8923 7.0848 7.0848 8.4694 8.4694 9.6524 9.6524 9.7750 9.7750 10.2154 10.2154 10.7895 10.7895 k = 0.0096 0.5000 0.0096 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4908 -14.4908 -13.1051 -13.1051 -13.0465 -13.0465 1.2995 1.2995 1.8907 1.8907 6.8870 6.8870 6.8980 6.8980 7.0900 7.0900 8.4270 8.4270 9.6929 9.6929 9.7790 9.7790 10.2082 10.2082 10.7526 10.7526 k = 0.0000 0.5000-0.0000 ( 2240 PWs) bands (ev): -33.3992 -33.3992 -14.4908 -14.4908 -13.1051 -13.1051 -13.0465 -13.0465 1.2985 1.2985 1.8890 1.8890 6.8977 6.8977 6.9014 6.9014 7.0917 7.0917 8.4124 8.4124 9.7022 9.7022 9.7857 9.7857 10.2058 10.2058 10.7389 10.7389 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5053 -14.5053 -13.1227 -13.1227 -13.0665 -13.0665 2.2913 2.2913 3.5168 3.5168 3.5787 3.5787 4.7152 4.7152 7.9947 7.9947 8.0071 8.0071 9.6797 9.6797 9.9417 9.9417 11.2879 11.2879 11.4431 11.4431 k = 0.5000 0.5000 0.0135 ( 2216 PWs) bands (ev): -33.3969 -33.3969 -14.5053 -14.5053 -13.1227 -13.1227 -13.0666 -13.0666 2.2927 2.2927 3.5172 3.5172 3.5790 3.5790 4.7173 4.7173 7.9898 7.9898 8.0023 8.0023 9.5809 9.5809 10.0419 10.0419 11.2880 11.2880 11.4503 11.4503 k = 0.5000 0.5000 0.0270 ( 2216 PWs) bands (ev): -33.3968 -33.3968 -14.5053 -14.5053 -13.1226 -13.1226 -13.0668 -13.0668 2.2967 2.2967 3.5184 3.5184 3.5800 3.5800 4.7235 4.7235 7.9753 7.9753 7.9883 7.9883 9.4123 9.4123 10.2147 10.2147 11.2881 11.2881 11.4715 11.4716 k = 0.5000 0.5000 0.0405 ( 2224 PWs) bands (ev): -33.3969 -33.3969 -14.5054 -14.5054 -13.1225 -13.1225 -13.0672 -13.0672 2.3036 2.3036 3.5203 3.5203 3.5815 3.5815 4.7340 4.7340 7.9515 7.9515 7.9654 7.9654 9.2337 9.2337 10.4003 10.4003 11.2883 11.2883 11.5065 11.5065 k = 0.5000 0.5000 0.0541 ( 2228 PWs) bands (ev): -33.3968 -33.3968 -14.5056 -14.5056 -13.1223 -13.1223 -13.0678 -13.0678 2.3131 2.3131 3.5230 3.5230 3.5837 3.5837 4.7486 4.7486 7.9191 7.9191 7.9342 7.9342 9.0535 9.0535 10.5902 10.5902 11.2885 11.2885 11.5544 11.5544 k = 0.5000 0.5000 0.0676 ( 2228 PWs) bands (ev): -33.3968 -33.3968 -14.5057 -14.5057 -13.1221 -13.1221 -13.0685 -13.0685 2.3253 2.3253 3.5264 3.5264 3.5865 3.5865 4.7673 4.7673 7.8788 7.8788 7.8954 7.8954 8.8737 8.8737 10.7820 10.7820 11.2887 11.2887 11.6144 11.6145 k = 0.5000 0.5000 0.0811 ( 2228 PWs) bands (ev): -33.3968 -33.3968 -14.5060 -14.5060 -13.1219 -13.1219 -13.0694 -13.0694 2.3403 2.3403 3.5306 3.5306 3.5899 3.5899 4.7901 4.7901 7.8317 7.8317 7.8500 7.8500 8.6953 8.6953 10.9747 10.9747 11.2886 11.2886 11.6854 11.6854 k = 0.5000 0.5000 0.0946 ( 2224 PWs) bands (ev): -33.3967 -33.3967 -14.5062 -14.5062 -13.1216 -13.1216 -13.0704 -13.0704 2.3580 2.3580 3.5355 3.5355 3.5938 3.5938 4.8169 4.8169 7.7787 7.7787 7.7989 7.7989 8.5185 8.5185 11.1675 11.1675 11.2883 11.2883 11.7664 11.7664 k = 0.5000 0.5000 0.1081 ( 2224 PWs) bands (ev): -33.3967 -33.3967 -14.5065 -14.5065 -13.1213 -13.1213 -13.0715 -13.0715 2.3784 2.3784 3.5411 3.5411 3.5984 3.5984 4.8476 4.8476 7.7207 7.7207 7.7430 7.7430 8.3437 8.3437 11.2873 11.2873 11.3597 11.3597 11.8560 11.8560 k = 0.5000 0.5000 0.1216 ( 2232 PWs) bands (ev): -33.3966 -33.3966 -14.5068 -14.5068 -13.1210 -13.1210 -13.0728 -13.0728 2.4015 2.4015 3.5474 3.5474 3.6034 3.6034 4.8821 4.8821 7.6586 7.6586 7.6832 7.6832 8.1708 8.1708 11.2857 11.2857 11.5506 11.5506 11.9176 11.9176 k = 0.5000 0.5000 0.1351 ( 2232 PWs) bands (ev): -33.3966 -33.3966 -14.5071 -14.5071 -13.1206 -13.1206 -13.0741 -13.0741 2.4273 2.4273 3.5544 3.5544 3.6090 3.6090 4.9204 4.9204 7.5933 7.5933 7.6204 7.6204 8.0002 8.0002 11.2830 11.2830 11.7387 11.7387 11.9279 11.9279 k = 0.5000 0.5000 0.1486 ( 2248 PWs) bands (ev): -33.3965 -33.3965 -14.5075 -14.5075 -13.1202 -13.1202 -13.0756 -13.0756 2.4557 2.4557 3.5620 3.5620 3.6151 3.6151 4.9623 4.9623 7.5256 7.5256 7.5553 7.5553 7.8318 7.8318 11.2789 11.2789 11.9085 11.9085 11.9536 11.9536 k = 0.5000 0.5000 0.1622 ( 2264 PWs) bands (ev): -33.3965 -33.3965 -14.5079 -14.5079 -13.1198 -13.1198 -13.0772 -13.0772 2.4868 2.4868 3.5702 3.5702 3.6216 3.6216 5.0078 5.0078 7.4563 7.4563 7.4886 7.4886 7.6657 7.6657 11.2730 11.2730 11.9405 11.9405 12.1136 12.1136 k = 0.5000 0.5000 0.1757 ( 2252 PWs) bands (ev): -33.3964 -33.3964 -14.5083 -14.5083 -13.1193 -13.1193 -13.0788 -13.0788 2.5206 2.5206 3.5789 3.5789 3.6286 3.6286 5.0566 5.0566 7.3860 7.3860 7.4209 7.4209 7.5020 7.5020 11.2649 11.2649 11.9517 11.9517 12.2898 12.2898 k = 0.5000 0.5000 0.1892 ( 2252 PWs) bands (ev): -33.3963 -33.3963 -14.5087 -14.5087 -13.1189 -13.1189 -13.0806 -13.0806 2.5570 2.5570 3.5882 3.5882 3.6360 3.6360 5.1087 5.1087 7.3152 7.3152 7.3401 7.3401 7.3536 7.3536 11.2539 11.2539 11.9625 11.9625 12.4604 12.4604 k = 0.5000 0.5000 0.2027 ( 2252 PWs) bands (ev): -33.3962 -33.3962 -14.5092 -14.5092 -13.1184 -13.1184 -13.0823 -13.0823 2.5961 2.5961 3.5979 3.5979 3.6437 3.6437 5.1638 5.1638 7.1819 7.1819 7.2445 7.2445 7.2853 7.2853 11.2395 11.2395 11.9735 11.9735 12.6227 12.6228 k = 0.5000 0.5000 0.2162 ( 2252 PWs) bands (ev): -33.3962 -33.3962 -14.5097 -14.5097 -13.1179 -13.1179 -13.0842 -13.0842 2.6377 2.6377 3.6081 3.6081 3.6517 3.6517 5.2217 5.2217 7.0258 7.0258 7.1743 7.1743 7.2181 7.2181 11.2209 11.2209 11.9848 11.9848 12.7433 12.7433 k = 0.5000 0.5000 0.2297 ( 2268 PWs) bands (ev): -33.3961 -33.3961 -14.5101 -14.5101 -13.1174 -13.1174 -13.0860 -13.0860 2.6819 2.6819 3.6186 3.6186 3.6600 3.6600 5.2822 5.2822 6.8723 6.8723 7.1051 7.1051 7.1518 7.1518 11.1973 11.1973 11.9963 11.9963 12.8461 12.8461 k = 0.5000 0.5000 0.2432 ( 2268 PWs) bands (ev): -33.3960 -33.3960 -14.5106 -14.5106 -13.1168 -13.1168 -13.0879 -13.0879 2.7286 2.7286 3.6295 3.6295 3.6686 3.6686 5.3451 5.3451 6.7214 6.7214 7.0371 7.0371 7.0869 7.0869 11.1679 11.1679 12.0080 12.0080 12.8273 12.8273 k = 0.5000 0.5000 0.2568 ( 2268 PWs) bands (ev): -33.3959 -33.3959 -14.5111 -14.5111 -13.1163 -13.1163 -13.0897 -13.0897 2.7778 2.7778 3.6406 3.6406 3.6773 3.6773 5.4101 5.4101 6.5733 6.5733 6.9709 6.9709 7.0236 7.0236 11.1320 11.1320 12.0199 12.0199 12.7318 12.7318 k = 0.5000 0.5000 0.2703 ( 2276 PWs) bands (ev): -33.3959 -33.3959 -14.5116 -14.5116 -13.1158 -13.1158 -13.0916 -13.0916 2.8295 2.8295 3.6518 3.6518 3.6861 3.6861 5.4768 5.4768 6.4279 6.4279 6.9065 6.9065 6.9623 6.9623 11.0888 11.0888 12.0318 12.0318 12.6395 12.6395 k = 0.5000 0.5000 0.2838 ( 2276 PWs) bands (ev): -33.3958 -33.3958 -14.5121 -14.5121 -13.1153 -13.1153 -13.0934 -13.0934 2.8836 2.8836 3.6632 3.6632 3.6949 3.6949 5.5450 5.5450 6.2855 6.2855 6.8445 6.8445 6.9032 6.9032 11.0382 11.0382 12.0437 12.0437 12.5559 12.5559 k = 0.5000 0.5000 0.2973 ( 2284 PWs) bands (ev): -33.3957 -33.3957 -14.5126 -14.5126 -13.1148 -13.1148 -13.0952 -13.0952 2.9400 2.9400 3.6746 3.6746 3.7037 3.7037 5.6141 5.6141 6.1460 6.1460 6.7849 6.7849 6.8465 6.8465 10.9802 10.9802 12.0555 12.0555 12.4822 12.4822 k = 0.5000 0.5000 0.3108 ( 2272 PWs) bands (ev): -33.3956 -33.3956 -14.5130 -14.5130 -13.1143 -13.1143 -13.0970 -13.0970 2.9986 2.9986 3.6859 3.6859 3.7125 3.7125 5.6837 5.6837 6.0096 6.0096 6.7281 6.7281 6.7925 6.7925 10.9152 10.9152 12.0671 12.0671 12.4187 12.4187 k = 0.5000 0.5000 0.3243 ( 2272 PWs) bands (ev): -33.3955 -33.3955 -14.5135 -14.5135 -13.1138 -13.1138 -13.0986 -13.0986 3.0594 3.0594 3.6971 3.6971 3.7210 3.7210 5.7534 5.7534 5.8764 5.8764 6.6743 6.6743 6.7413 6.7413 10.8443 10.8443 12.0785 12.0785 12.3651 12.3651 k = 0.5000 0.5000 0.3378 ( 2268 PWs) bands (ev): -33.3954 -33.3954 -14.5139 -14.5139 -13.1134 -13.1134 -13.1002 -13.1002 3.1221 3.1221 3.7080 3.7080 3.7294 3.7294 5.7466 5.7466 5.8226 5.8226 6.6237 6.6237 6.6932 6.6932 10.7687 10.7687 12.0894 12.0894 12.3205 12.3205 k = 0.5000 0.5000 0.3514 ( 2268 PWs) bands (ev): -33.3954 -33.3954 -14.5143 -14.5143 -13.1129 -13.1129 -13.1018 -13.1018 3.1866 3.1866 3.7185 3.7185 3.7375 3.7375 5.6203 5.6203 5.8905 5.8905 6.5766 6.5766 6.6482 6.6482 10.6903 10.6903 12.0999 12.0999 12.2840 12.2840 k = 0.5000 0.5000 0.3649 ( 2268 PWs) bands (ev): -33.3953 -33.3953 -14.5147 -14.5147 -13.1125 -13.1125 -13.1032 -13.1032 3.2526 3.2526 3.7286 3.7286 3.7451 3.7451 5.4978 5.4978 5.9563 5.9563 6.5333 6.5333 6.6066 6.6066 10.6106 10.6106 12.1098 12.1098 12.2545 12.2545 k = 0.5000 0.5000 0.3784 ( 2276 PWs) bands (ev): -33.3953 -33.3953 -14.5151 -14.5151 -13.1122 -13.1122 -13.1045 -13.1045 3.3198 3.3198 3.7381 3.7381 3.7524 3.7524 5.3795 5.3795 6.0193 6.0193 6.4941 6.4941 6.5685 6.5685 10.5315 10.5315 12.1191 12.1191 12.2310 12.2310 k = 0.5000 0.5000 0.3919 ( 2268 PWs) bands (ev): -33.3952 -33.3952 -14.5154 -14.5154 -13.1118 -13.1118 -13.1057 -13.1057 3.3877 3.3877 3.7470 3.7470 3.7591 3.7591 5.2658 5.2658 6.0784 6.0784 6.4594 6.4594 6.5341 6.5341 10.4548 10.4548 12.1277 12.1277 12.2125 12.2125 k = 0.5000 0.5000 0.4054 ( 2268 PWs) bands (ev): -33.3951 -33.3951 -14.5157 -14.5157 -13.1115 -13.1115 -13.1068 -13.1068 3.4557 3.4557 3.7551 3.7551 3.7652 3.7652 5.1574 5.1574 6.1322 6.1322 6.4297 6.4297 6.5033 6.5033 10.3823 10.3823 12.1355 12.1355 12.1980 12.1980 k = 0.5000 0.5000 0.4189 ( 2276 PWs) bands (ev): -33.3951 -33.3951 -14.5160 -14.5160 -13.1112 -13.1112 -13.1078 -13.1078 3.5229 3.5229 3.7623 3.7623 3.7706 3.7706 5.0553 5.0553 6.1791 6.1791 6.4061 6.4061 6.4765 6.4765 10.3155 10.3155 12.1424 12.1424 12.1868 12.1868 k = 0.5000 0.5000 0.4324 ( 2276 PWs) bands (ev): -33.3951 -33.3951 -14.5162 -14.5162 -13.1110 -13.1110 -13.1086 -13.1086 3.5879 3.5879 3.7686 3.7686 3.7754 3.7754 4.9607 4.9607 6.2167 6.2167 6.3900 6.3900 6.4536 6.4536 10.2560 10.2560 12.1483 12.1483 12.1783 12.1783 k = 0.5000 0.5000 0.4459 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5164 -14.5164 -13.1108 -13.1108 -13.1092 -13.1092 3.6487 3.6487 3.7739 3.7739 3.7793 3.7793 4.8756 4.8756 6.2427 6.2427 6.3830 6.3830 6.4347 6.4347 10.2052 10.2052 12.1533 12.1533 12.1721 12.1721 k = 0.5000 0.5000 0.4595 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5166 -14.5166 -13.1107 -13.1107 -13.1098 -13.1098 3.7027 3.7027 3.7781 3.7781 3.7825 3.7825 4.8027 4.8027 6.2564 6.2564 6.3850 6.3850 6.4200 6.4200 10.1643 10.1643 12.1572 12.1572 12.1675 12.1676 k = 0.5000 0.5000 0.4730 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5167 -14.5167 -13.1106 -13.1106 -13.1102 -13.1102 3.7462 3.7462 3.7811 3.7811 3.7848 3.7848 4.7457 4.7457 6.2611 6.2611 6.3920 6.3920 6.4094 6.4094 10.1343 10.1343 12.1600 12.1600 12.1645 12.1645 k = 0.5000 0.5000 0.4865 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5168 -14.5168 -13.1105 -13.1105 -13.1104 -13.1104 3.7746 3.7746 3.7830 3.7830 3.7864 3.7864 4.7089 4.7089 6.2619 6.2619 6.3985 6.3985 6.4031 6.4031 10.1160 10.1160 12.1617 12.1617 12.1628 12.1628 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -33.3950 -33.3950 -14.5168 -14.5168 -13.1105 -13.1105 -13.1105 -13.1105 3.7836 3.7836 3.7836 3.7836 3.7880 3.7880 4.6962 4.6962 6.2618 6.2618 6.4010 6.4010 6.4010 6.4010 10.1099 10.1099 12.1622 12.1622 12.1622 12.1622 Writing output data file YAl3.save init_run : 0.23s CPU 0.33s WALL ( 1 calls) electrons : 45.19s CPU 46.26s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.19s CPU 46.25s 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 : 0.05s CPU 0.07s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 284 calls) cegterg : 39.80s CPU 40.53s WALL ( 328 calls) Called by sum_band: Called by *egterg: h_psi : 20.66s CPU 21.25s WALL ( 5574 calls) s_psi : 1.99s CPU 1.91s WALL ( 5574 calls) g_psi : 0.04s CPU 0.06s WALL ( 4962 calls) cdiaghg : 17.73s CPU 17.88s WALL ( 5246 calls) cegterg:over : 1.24s CPU 1.25s WALL ( 4962 calls) cegterg:upda : 0.86s CPU 0.95s WALL ( 4962 calls) cegterg:last : 0.51s CPU 0.51s WALL ( 950 calls) cdiaghg:chol : 0.88s CPU 0.93s WALL ( 5246 calls) cdiaghg:inve : 0.39s CPU 0.39s WALL ( 5246 calls) cdiaghg:para : 1.03s CPU 1.10s WALL ( 10492 calls) Called by h_psi: h_psi:vloc : 16.56s CPU 17.09s WALL ( 5574 calls) h_psi:vnl : 4.04s CPU 4.11s WALL ( 5574 calls) add_vuspsi : 2.22s CPU 2.29s WALL ( 5574 calls) General routines calbec : 1.80s CPU 1.81s WALL ( 5574 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 15.38s CPU 15.89s WALL ( 361852 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.09s WALL ( 568 calls) Parallel routines fft_scatter : 8.10s CPU 8.25s WALL ( 361875 calls) PWSCF : 52.47s CPU 59.86s WALL This run was terminated on: 18:32:52 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=