Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:41:16 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: ./YAl.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 28 17 5 690 317 57 Max 29 18 6 693 336 62 Sum 1041 621 193 24885 11753 2103 bravais-lattice index = 14 lattice parameter (alat) = 7.0940 a.u. unit-cell volume = 357.0091 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 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)= 7.094031 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= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0119048 -0.0000000), wk = 0.0030769 k( 3) = ( 0.0000000 0.0238095 -0.0000000), wk = 0.0030769 k( 4) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0030769 k( 5) = ( 0.0000000 0.0476191 -0.0000000), wk = 0.0030769 k( 6) = ( 0.0000000 0.0595238 -0.0000000), wk = 0.0030769 k( 7) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0030769 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0030769 k( 9) = ( 0.0000000 0.0952381 -0.0000000), wk = 0.0030769 k( 10) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0030769 k( 11) = ( 0.0000000 0.1190476 -0.0000000), wk = 0.0030769 k( 12) = ( 0.0000000 0.1309524 -0.0000000), wk = 0.0030769 k( 13) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0030769 k( 14) = ( 0.0000000 0.1547619 -0.0000000), wk = 0.0030769 k( 15) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0030769 k( 16) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0030769 k( 17) = ( 0.0000000 0.1904762 -0.0000000), wk = 0.0030769 k( 18) = ( 0.0000000 0.2023810 -0.0000000), wk = 0.0030769 k( 19) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0030769 k( 20) = ( 0.0000000 0.2261905 -0.0000000), wk = 0.0030769 k( 21) = ( 0.0000000 0.2380952 -0.0000000), wk = 0.0030769 k( 22) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0030769 k( 23) = ( 0.0000000 0.2619048 -0.0000000), wk = 0.0030769 k( 24) = ( 0.0000000 0.2738095 -0.0000000), wk = 0.0030769 k( 25) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0030769 k( 26) = ( 0.0000000 0.2976190 -0.0000000), wk = 0.0030769 k( 27) = ( 0.0000000 0.3095238 -0.0000000), wk = 0.0030769 k( 28) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0030769 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0030769 k( 30) = ( 0.0000000 0.3452381 -0.0000000), wk = 0.0030769 k( 31) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0030769 k( 32) = ( 0.0000000 0.3690476 -0.0000000), wk = 0.0030769 k( 33) = ( 0.0000000 0.3809524 -0.0000000), wk = 0.0030769 k( 34) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0030769 k( 35) = ( 0.0000000 0.4047619 -0.0000000), wk = 0.0030769 k( 36) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0030769 k( 37) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0030769 k( 38) = ( 0.0000000 0.4404762 -0.0000000), wk = 0.0030769 k( 39) = ( 0.0000000 0.4523810 -0.0000000), wk = 0.0030769 k( 40) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0030769 k( 41) = ( 0.0000000 0.4761905 -0.0000000), wk = 0.0030769 k( 42) = ( 0.0000000 0.4880952 -0.0000000), wk = 0.0030769 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030769 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030769 k( 45) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0030769 k( 46) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0030769 k( 47) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0030769 k( 48) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0030769 k( 49) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0030769 k( 50) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0030769 k( 51) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0030769 k( 52) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0030769 k( 53) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0030769 k( 54) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0030769 k( 55) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0030769 k( 56) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0030769 k( 57) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0030769 k( 58) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0030769 k( 59) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0030769 k( 60) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0030769 k( 61) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0030769 k( 62) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0030769 k( 63) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0030769 k( 64) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0030769 k( 65) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0030769 k( 66) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0030769 k( 67) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0030769 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0030769 k( 69) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0030769 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0030769 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0030769 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0030769 k( 73) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0030769 k( 74) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0030769 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0030769 k( 76) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0030769 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0030769 k( 78) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0030769 k( 79) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0030769 k( 80) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0030769 k( 81) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0030769 k( 82) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0030769 k( 83) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0030769 k( 84) = ( 0.4761905 0.5000000 -0.0000000), wk = 0.0030769 k( 85) = ( 0.4880952 0.5000000 -0.0000000), wk = 0.0030769 k( 86) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 87) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 88) = ( 0.4916667 0.4916667 -0.0000000), wk = 0.0030769 k( 89) = ( 0.4833333 0.4833333 -0.0000000), wk = 0.0030769 k( 90) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0030769 k( 91) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0030769 k( 92) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0030769 k( 93) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0030769 k( 94) = ( 0.4416667 0.4416667 -0.0000000), wk = 0.0030769 k( 95) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0030769 k( 96) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0030769 k( 97) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0030769 k( 98) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0030769 k( 99) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0030769 k( 100) = ( 0.3916667 0.3916667 -0.0000000), wk = 0.0030769 k( 101) = ( 0.3833333 0.3833333 -0.0000000), wk = 0.0030769 k( 102) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0030769 k( 103) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0030769 k( 104) = ( 0.3583333 0.3583333 -0.0000000), wk = 0.0030769 k( 105) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0030769 k( 106) = ( 0.3416667 0.3416667 -0.0000000), wk = 0.0030769 k( 107) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030769 k( 108) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0030769 k( 109) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0030769 k( 110) = ( 0.3083333 0.3083333 -0.0000000), wk = 0.0030769 k( 111) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0030769 k( 112) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0030769 k( 113) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0030769 k( 114) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0030769 k( 115) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0030769 k( 116) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0030769 k( 117) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030769 k( 118) = ( 0.2416667 0.2416667 -0.0000000), wk = 0.0030769 k( 119) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0030769 k( 120) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0030769 k( 121) = ( 0.2166667 0.2166667 -0.0000000), wk = 0.0030769 k( 122) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0030769 k( 123) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0030769 k( 124) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0030769 k( 125) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0030769 k( 126) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0030769 k( 127) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0030769 k( 128) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0030769 k( 129) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0030769 k( 130) = ( 0.1416667 0.1416667 -0.0000000), wk = 0.0030769 k( 131) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0030769 k( 132) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0030769 k( 133) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0030769 k( 134) = ( 0.1083333 0.1083333 -0.0000000), wk = 0.0030769 k( 135) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0030769 k( 136) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0030769 k( 137) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030769 k( 138) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0030769 k( 139) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0030769 k( 140) = ( 0.0583333 0.0583333 -0.0000000), wk = 0.0030769 k( 141) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0030769 k( 142) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0030769 k( 143) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0030769 k( 144) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0030769 k( 145) = ( 0.0166667 0.0166667 -0.0000000), wk = 0.0030769 k( 146) = ( 0.0083333 0.0083333 -0.0000000), wk = 0.0030769 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 149) = ( 0.0068493 0.0068493 0.0068493), wk = 0.0030769 k( 150) = ( 0.0136986 0.0136986 0.0136986), wk = 0.0030769 k( 151) = ( 0.0205479 0.0205479 0.0205479), wk = 0.0030769 k( 152) = ( 0.0273973 0.0273973 0.0273973), wk = 0.0030769 k( 153) = ( 0.0342466 0.0342466 0.0342466), wk = 0.0030769 k( 154) = ( 0.0410959 0.0410959 0.0410959), wk = 0.0030769 k( 155) = ( 0.0479452 0.0479452 0.0479452), wk = 0.0030769 k( 156) = ( 0.0547945 0.0547945 0.0547945), wk = 0.0030769 k( 157) = ( 0.0616438 0.0616438 0.0616438), wk = 0.0030769 k( 158) = ( 0.0684932 0.0684932 0.0684931), wk = 0.0030769 k( 159) = ( 0.0753425 0.0753425 0.0753425), wk = 0.0030769 k( 160) = ( 0.0821918 0.0821918 0.0821918), wk = 0.0030769 k( 161) = ( 0.0890411 0.0890411 0.0890411), wk = 0.0030769 k( 162) = ( 0.0958904 0.0958904 0.0958904), wk = 0.0030769 k( 163) = ( 0.1027397 0.1027397 0.1027397), wk = 0.0030769 k( 164) = ( 0.1095890 0.1095890 0.1095890), wk = 0.0030769 k( 165) = ( 0.1164384 0.1164384 0.1164384), wk = 0.0030769 k( 166) = ( 0.1232877 0.1232877 0.1232877), wk = 0.0030769 k( 167) = ( 0.1301370 0.1301370 0.1301370), wk = 0.0030769 k( 168) = ( 0.1369863 0.1369863 0.1369863), wk = 0.0030769 k( 169) = ( 0.1438356 0.1438356 0.1438356), wk = 0.0030769 k( 170) = ( 0.1506849 0.1506849 0.1506849), wk = 0.0030769 k( 171) = ( 0.1575342 0.1575342 0.1575342), wk = 0.0030769 k( 172) = ( 0.1643836 0.1643836 0.1643836), wk = 0.0030769 k( 173) = ( 0.1712329 0.1712329 0.1712329), wk = 0.0030769 k( 174) = ( 0.1780822 0.1780822 0.1780822), wk = 0.0030769 k( 175) = ( 0.1849315 0.1849315 0.1849315), wk = 0.0030769 k( 176) = ( 0.1917808 0.1917808 0.1917808), wk = 0.0030769 k( 177) = ( 0.1986301 0.1986301 0.1986301), wk = 0.0030769 k( 178) = ( 0.2054795 0.2054794 0.2054794), wk = 0.0030769 k( 179) = ( 0.2123288 0.2123288 0.2123288), wk = 0.0030769 k( 180) = ( 0.2191781 0.2191781 0.2191781), wk = 0.0030769 k( 181) = ( 0.2260274 0.2260274 0.2260274), wk = 0.0030769 k( 182) = ( 0.2328767 0.2328767 0.2328767), wk = 0.0030769 k( 183) = ( 0.2397260 0.2397260 0.2397260), wk = 0.0030769 k( 184) = ( 0.2465753 0.2465753 0.2465753), wk = 0.0030769 k( 185) = ( 0.2534247 0.2534247 0.2534247), wk = 0.0030769 k( 186) = ( 0.2602740 0.2602740 0.2602740), wk = 0.0030769 k( 187) = ( 0.2671233 0.2671233 0.2671233), wk = 0.0030769 k( 188) = ( 0.2739726 0.2739726 0.2739726), wk = 0.0030769 k( 189) = ( 0.2808219 0.2808219 0.2808219), wk = 0.0030769 k( 190) = ( 0.2876712 0.2876712 0.2876712), wk = 0.0030769 k( 191) = ( 0.2945205 0.2945205 0.2945205), wk = 0.0030769 k( 192) = ( 0.3013699 0.3013699 0.3013699), wk = 0.0030769 k( 193) = ( 0.3082192 0.3082192 0.3082192), wk = 0.0030769 k( 194) = ( 0.3150685 0.3150685 0.3150685), wk = 0.0030769 k( 195) = ( 0.3219178 0.3219178 0.3219178), wk = 0.0030769 k( 196) = ( 0.3287671 0.3287671 0.3287671), wk = 0.0030769 k( 197) = ( 0.3356164 0.3356164 0.3356164), wk = 0.0030769 k( 198) = ( 0.3424658 0.3424657 0.3424657), wk = 0.0030769 k( 199) = ( 0.3493151 0.3493151 0.3493151), wk = 0.0030769 k( 200) = ( 0.3561644 0.3561644 0.3561644), wk = 0.0030769 k( 201) = ( 0.3630137 0.3630137 0.3630137), wk = 0.0030769 k( 202) = ( 0.3698630 0.3698630 0.3698630), wk = 0.0030769 k( 203) = ( 0.3767123 0.3767123 0.3767123), wk = 0.0030769 k( 204) = ( 0.3835616 0.3835616 0.3835616), wk = 0.0030769 k( 205) = ( 0.3904110 0.3904110 0.3904110), wk = 0.0030769 k( 206) = ( 0.3972603 0.3972603 0.3972603), wk = 0.0030769 k( 207) = ( 0.4041096 0.4041096 0.4041096), wk = 0.0030769 k( 208) = ( 0.4109589 0.4109589 0.4109589), wk = 0.0030769 k( 209) = ( 0.4178082 0.4178082 0.4178082), wk = 0.0030769 k( 210) = ( 0.4246575 0.4246575 0.4246575), wk = 0.0030769 k( 211) = ( 0.4315068 0.4315068 0.4315068), wk = 0.0030769 k( 212) = ( 0.4383562 0.4383562 0.4383562), wk = 0.0030769 k( 213) = ( 0.4452055 0.4452055 0.4452055), wk = 0.0030769 k( 214) = ( 0.4520548 0.4520548 0.4520548), wk = 0.0030769 k( 215) = ( 0.4589041 0.4589041 0.4589041), wk = 0.0030769 k( 216) = ( 0.4657534 0.4657534 0.4657534), wk = 0.0030769 k( 217) = ( 0.4726027 0.4726027 0.4726027), wk = 0.0030769 k( 218) = ( 0.4794521 0.4794520 0.4794520), wk = 0.0030769 k( 219) = ( 0.4863014 0.4863014 0.4863014), wk = 0.0030769 k( 220) = ( 0.4931507 0.4931507 0.4931507), wk = 0.0030769 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 223) = ( 0.4916667 0.5000000 0.4916667), wk = 0.0030769 k( 224) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0030769 k( 225) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0030769 k( 226) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0030769 k( 227) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0030769 k( 228) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0030769 k( 229) = ( 0.4416667 0.5000000 0.4416667), wk = 0.0030769 k( 230) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0030769 k( 231) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0030769 k( 232) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0030769 k( 233) = ( 0.4083333 0.5000000 0.4083333), wk = 0.0030769 k( 234) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0030769 k( 235) = ( 0.3916667 0.5000000 0.3916667), wk = 0.0030769 k( 236) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0030769 k( 237) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0030769 k( 238) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0030769 k( 239) = ( 0.3583333 0.5000000 0.3583333), wk = 0.0030769 k( 240) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0030769 k( 241) = ( 0.3416667 0.5000000 0.3416667), wk = 0.0030769 k( 242) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0030769 k( 243) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0030769 k( 244) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0030769 k( 245) = ( 0.3083333 0.5000000 0.3083333), wk = 0.0030769 k( 246) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0030769 k( 247) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0030769 k( 248) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0030769 k( 249) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0030769 k( 250) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0030769 k( 251) = ( 0.2583333 0.5000000 0.2583333), wk = 0.0030769 k( 252) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0030769 k( 253) = ( 0.2416667 0.5000000 0.2416667), wk = 0.0030769 k( 254) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0030769 k( 255) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0030769 k( 256) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0030769 k( 257) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0030769 k( 258) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0030769 k( 259) = ( 0.1916667 0.5000000 0.1916667), wk = 0.0030769 k( 260) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0030769 k( 261) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0030769 k( 262) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0030769 k( 263) = ( 0.1583333 0.5000000 0.1583333), wk = 0.0030769 k( 264) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0030769 k( 265) = ( 0.1416667 0.5000000 0.1416667), wk = 0.0030769 k( 266) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0030769 k( 267) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0030769 k( 268) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0030769 k( 269) = ( 0.1083333 0.5000000 0.1083333), wk = 0.0030769 k( 270) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0030769 k( 271) = ( 0.0916667 0.5000000 0.0916667), wk = 0.0030769 k( 272) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0030769 k( 273) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0030769 k( 274) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0030769 k( 275) = ( 0.0583333 0.5000000 0.0583333), wk = 0.0030769 k( 276) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0030769 k( 277) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0030769 k( 278) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0030769 k( 279) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0030769 k( 280) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0030769 k( 281) = ( 0.0083333 0.5000000 0.0083333), wk = 0.0030769 k( 282) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030769 k( 283) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 284) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0030769 k( 285) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0030769 k( 286) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0030769 k( 287) = ( 0.5000000 0.5000000 0.0476190), wk = 0.0030769 k( 288) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0030769 k( 289) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0030769 k( 290) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0030769 k( 291) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0030769 k( 292) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0030769 k( 293) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0030769 k( 294) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0030769 k( 295) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0030769 k( 296) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0030769 k( 297) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0030769 k( 298) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0030769 k( 299) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0030769 k( 300) = ( 0.5000000 0.5000000 0.2023809), wk = 0.0030769 k( 301) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0030769 k( 302) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0030769 k( 303) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0030769 k( 305) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0030769 k( 306) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0030769 k( 307) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0030769 k( 308) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0030769 k( 309) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0030769 k( 310) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0030769 k( 311) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0030769 k( 312) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0030769 k( 313) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0030769 k( 314) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0030769 k( 315) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0030769 k( 316) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0030769 k( 317) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0030769 k( 318) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0030769 k( 319) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0030769 k( 320) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0030769 k( 321) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0030769 k( 322) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0030769 k( 323) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0030769 k( 324) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0030769 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0119048 0.0000000), wk = 0.0030769 k( 3) = ( 0.0000000 0.0238095 0.0000000), wk = 0.0030769 k( 4) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0030769 k( 5) = ( 0.0000000 0.0476191 0.0000000), wk = 0.0030769 k( 6) = ( 0.0000000 0.0595238 0.0000000), wk = 0.0030769 k( 7) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0030769 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0030769 k( 9) = ( 0.0000000 0.0952381 0.0000000), wk = 0.0030769 k( 10) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0030769 k( 11) = ( 0.0000000 0.1190476 0.0000000), wk = 0.0030769 k( 12) = ( 0.0000000 0.1309524 0.0000000), wk = 0.0030769 k( 13) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0030769 k( 14) = ( 0.0000000 0.1547619 0.0000000), wk = 0.0030769 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0030769 k( 16) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0030769 k( 17) = ( 0.0000000 0.1904762 0.0000000), wk = 0.0030769 k( 18) = ( 0.0000000 0.2023810 0.0000000), wk = 0.0030769 k( 19) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0030769 k( 20) = ( 0.0000000 0.2261905 0.0000000), wk = 0.0030769 k( 21) = ( 0.0000000 0.2380952 0.0000000), wk = 0.0030769 k( 22) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0030769 k( 23) = ( 0.0000000 0.2619048 0.0000000), wk = 0.0030769 k( 24) = ( 0.0000000 0.2738095 0.0000000), wk = 0.0030769 k( 25) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0030769 k( 26) = ( 0.0000000 0.2976190 0.0000000), wk = 0.0030769 k( 27) = ( 0.0000000 0.3095238 0.0000000), wk = 0.0030769 k( 28) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0030769 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0030769 k( 30) = ( 0.0000000 0.3452381 0.0000000), wk = 0.0030769 k( 31) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0030769 k( 32) = ( 0.0000000 0.3690476 0.0000000), wk = 0.0030769 k( 33) = ( 0.0000000 0.3809524 0.0000000), wk = 0.0030769 k( 34) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0030769 k( 35) = ( 0.0000000 0.4047619 0.0000000), wk = 0.0030769 k( 36) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0030769 k( 37) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0030769 k( 38) = ( 0.0000000 0.4404762 0.0000000), wk = 0.0030769 k( 39) = ( 0.0000000 0.4523810 0.0000000), wk = 0.0030769 k( 40) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0030769 k( 41) = ( 0.0000000 0.4761905 0.0000000), wk = 0.0030769 k( 42) = ( 0.0000000 0.4880952 0.0000000), wk = 0.0030769 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 45) = ( 0.0119048 0.5000000 0.0000000), wk = 0.0030769 k( 46) = ( 0.0238095 0.5000000 0.0000000), wk = 0.0030769 k( 47) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0030769 k( 48) = ( 0.0476191 0.5000000 0.0000000), wk = 0.0030769 k( 49) = ( 0.0595238 0.5000000 0.0000000), wk = 0.0030769 k( 50) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0030769 k( 51) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0030769 k( 52) = ( 0.0952381 0.5000000 0.0000000), wk = 0.0030769 k( 53) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0030769 k( 54) = ( 0.1190476 0.5000000 0.0000000), wk = 0.0030769 k( 55) = ( 0.1309524 0.5000000 0.0000000), wk = 0.0030769 k( 56) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0030769 k( 57) = ( 0.1547619 0.5000000 0.0000000), wk = 0.0030769 k( 58) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0030769 k( 59) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0030769 k( 60) = ( 0.1904762 0.5000000 0.0000000), wk = 0.0030769 k( 61) = ( 0.2023810 0.5000000 0.0000000), wk = 0.0030769 k( 62) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0030769 k( 63) = ( 0.2261905 0.5000000 0.0000000), wk = 0.0030769 k( 64) = ( 0.2380952 0.5000000 0.0000000), wk = 0.0030769 k( 65) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0030769 k( 66) = ( 0.2619048 0.5000000 0.0000000), wk = 0.0030769 k( 67) = ( 0.2738095 0.5000000 0.0000000), wk = 0.0030769 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0030769 k( 69) = ( 0.2976190 0.5000000 0.0000000), wk = 0.0030769 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0030769 k( 71) = ( 0.3214286 0.5000000 0.0000000), wk = 0.0030769 k( 72) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0030769 k( 73) = ( 0.3452381 0.5000000 0.0000000), wk = 0.0030769 k( 74) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0030769 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0030769 k( 76) = ( 0.3809524 0.5000000 0.0000000), wk = 0.0030769 k( 77) = ( 0.3928571 0.5000000 0.0000000), wk = 0.0030769 k( 78) = ( 0.4047619 0.5000000 0.0000000), wk = 0.0030769 k( 79) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0030769 k( 80) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0030769 k( 81) = ( 0.4404762 0.5000000 0.0000000), wk = 0.0030769 k( 82) = ( 0.4523810 0.5000000 0.0000000), wk = 0.0030769 k( 83) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0030769 k( 84) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0030769 k( 85) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0030769 k( 86) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 87) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 88) = ( 0.4916667 0.4916667 0.0000000), wk = 0.0030769 k( 89) = ( 0.4833333 0.4833333 0.0000000), wk = 0.0030769 k( 90) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0030769 k( 91) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0030769 k( 92) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0030769 k( 93) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0030769 k( 94) = ( 0.4416667 0.4416667 -0.0000000), wk = 0.0030769 k( 95) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0030769 k( 96) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0030769 k( 97) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0030769 k( 98) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0030769 k( 99) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0030769 k( 100) = ( 0.3916667 0.3916667 0.0000000), wk = 0.0030769 k( 101) = ( 0.3833333 0.3833333 0.0000000), wk = 0.0030769 k( 102) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0030769 k( 103) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0030769 k( 104) = ( 0.3583333 0.3583333 0.0000000), wk = 0.0030769 k( 105) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0030769 k( 106) = ( 0.3416667 0.3416667 0.0000000), wk = 0.0030769 k( 107) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030769 k( 108) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0030769 k( 109) = ( 0.3166667 0.3166667 0.0000000), wk = 0.0030769 k( 110) = ( 0.3083333 0.3083333 0.0000000), wk = 0.0030769 k( 111) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0030769 k( 112) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0030769 k( 113) = ( 0.2833333 0.2833333 0.0000000), wk = 0.0030769 k( 114) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0030769 k( 115) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0030769 k( 116) = ( 0.2583333 0.2583333 0.0000000), wk = 0.0030769 k( 117) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0030769 k( 118) = ( 0.2416667 0.2416667 0.0000000), wk = 0.0030769 k( 119) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0030769 k( 120) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0030769 k( 121) = ( 0.2166667 0.2166667 0.0000000), wk = 0.0030769 k( 122) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0030769 k( 123) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0030769 k( 124) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0030769 k( 125) = ( 0.1833333 0.1833333 0.0000000), wk = 0.0030769 k( 126) = ( 0.1750000 0.1750000 0.0000000), wk = 0.0030769 k( 127) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030769 k( 128) = ( 0.1583333 0.1583333 0.0000000), wk = 0.0030769 k( 129) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0030769 k( 130) = ( 0.1416667 0.1416667 0.0000000), wk = 0.0030769 k( 131) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0030769 k( 132) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0030769 k( 133) = ( 0.1166667 0.1166667 0.0000000), wk = 0.0030769 k( 134) = ( 0.1083333 0.1083333 0.0000000), wk = 0.0030769 k( 135) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0030769 k( 136) = ( 0.0916667 0.0916667 0.0000000), wk = 0.0030769 k( 137) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030769 k( 138) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0030769 k( 139) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0030769 k( 140) = ( 0.0583333 0.0583333 0.0000000), wk = 0.0030769 k( 141) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0030769 k( 142) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0030769 k( 143) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0030769 k( 144) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0030769 k( 145) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0030769 k( 146) = ( 0.0083333 0.0083333 0.0000000), wk = 0.0030769 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 149) = ( 0.0068493 0.0068493 0.0068493), wk = 0.0030769 k( 150) = ( 0.0136986 0.0136986 0.0136986), wk = 0.0030769 k( 151) = ( 0.0205479 0.0205479 0.0205479), wk = 0.0030769 k( 152) = ( 0.0273973 0.0273973 0.0273973), wk = 0.0030769 k( 153) = ( 0.0342466 0.0342466 0.0342466), wk = 0.0030769 k( 154) = ( 0.0410959 0.0410959 0.0410959), wk = 0.0030769 k( 155) = ( 0.0479452 0.0479452 0.0479452), wk = 0.0030769 k( 156) = ( 0.0547945 0.0547945 0.0547945), wk = 0.0030769 k( 157) = ( 0.0616438 0.0616438 0.0616438), wk = 0.0030769 k( 158) = ( 0.0684932 0.0684932 0.0684932), wk = 0.0030769 k( 159) = ( 0.0753425 0.0753425 0.0753425), wk = 0.0030769 k( 160) = ( 0.0821918 0.0821918 0.0821918), wk = 0.0030769 k( 161) = ( 0.0890411 0.0890411 0.0890411), wk = 0.0030769 k( 162) = ( 0.0958904 0.0958904 0.0958904), wk = 0.0030769 k( 163) = ( 0.1027397 0.1027397 0.1027397), wk = 0.0030769 k( 164) = ( 0.1095890 0.1095890 0.1095890), wk = 0.0030769 k( 165) = ( 0.1164384 0.1164384 0.1164384), wk = 0.0030769 k( 166) = ( 0.1232877 0.1232877 0.1232877), wk = 0.0030769 k( 167) = ( 0.1301370 0.1301370 0.1301370), wk = 0.0030769 k( 168) = ( 0.1369863 0.1369863 0.1369863), wk = 0.0030769 k( 169) = ( 0.1438356 0.1438356 0.1438356), wk = 0.0030769 k( 170) = ( 0.1506849 0.1506849 0.1506849), wk = 0.0030769 k( 171) = ( 0.1575342 0.1575342 0.1575342), wk = 0.0030769 k( 172) = ( 0.1643836 0.1643836 0.1643836), wk = 0.0030769 k( 173) = ( 0.1712329 0.1712329 0.1712329), wk = 0.0030769 k( 174) = ( 0.1780822 0.1780822 0.1780822), wk = 0.0030769 k( 175) = ( 0.1849315 0.1849315 0.1849315), wk = 0.0030769 k( 176) = ( 0.1917808 0.1917808 0.1917808), wk = 0.0030769 k( 177) = ( 0.1986301 0.1986301 0.1986301), wk = 0.0030769 k( 178) = ( 0.2054795 0.2054795 0.2054795), wk = 0.0030769 k( 179) = ( 0.2123288 0.2123288 0.2123288), wk = 0.0030769 k( 180) = ( 0.2191781 0.2191781 0.2191781), wk = 0.0030769 k( 181) = ( 0.2260274 0.2260274 0.2260274), wk = 0.0030769 k( 182) = ( 0.2328767 0.2328767 0.2328767), wk = 0.0030769 k( 183) = ( 0.2397260 0.2397260 0.2397260), wk = 0.0030769 k( 184) = ( 0.2465753 0.2465753 0.2465753), wk = 0.0030769 k( 185) = ( 0.2534247 0.2534247 0.2534247), wk = 0.0030769 k( 186) = ( 0.2602740 0.2602740 0.2602740), wk = 0.0030769 k( 187) = ( 0.2671233 0.2671233 0.2671233), wk = 0.0030769 k( 188) = ( 0.2739726 0.2739726 0.2739726), wk = 0.0030769 k( 189) = ( 0.2808219 0.2808219 0.2808219), wk = 0.0030769 k( 190) = ( 0.2876712 0.2876712 0.2876712), wk = 0.0030769 k( 191) = ( 0.2945205 0.2945205 0.2945205), wk = 0.0030769 k( 192) = ( 0.3013699 0.3013699 0.3013699), wk = 0.0030769 k( 193) = ( 0.3082192 0.3082192 0.3082192), wk = 0.0030769 k( 194) = ( 0.3150685 0.3150685 0.3150685), wk = 0.0030769 k( 195) = ( 0.3219178 0.3219178 0.3219178), wk = 0.0030769 k( 196) = ( 0.3287671 0.3287671 0.3287671), wk = 0.0030769 k( 197) = ( 0.3356164 0.3356164 0.3356164), wk = 0.0030769 k( 198) = ( 0.3424658 0.3424658 0.3424658), wk = 0.0030769 k( 199) = ( 0.3493151 0.3493151 0.3493151), wk = 0.0030769 k( 200) = ( 0.3561644 0.3561644 0.3561644), wk = 0.0030769 k( 201) = ( 0.3630137 0.3630137 0.3630137), wk = 0.0030769 k( 202) = ( 0.3698630 0.3698630 0.3698630), wk = 0.0030769 k( 203) = ( 0.3767123 0.3767123 0.3767123), wk = 0.0030769 k( 204) = ( 0.3835616 0.3835616 0.3835616), wk = 0.0030769 k( 205) = ( 0.3904110 0.3904110 0.3904110), wk = 0.0030769 k( 206) = ( 0.3972603 0.3972603 0.3972603), wk = 0.0030769 k( 207) = ( 0.4041096 0.4041096 0.4041096), wk = 0.0030769 k( 208) = ( 0.4109589 0.4109589 0.4109589), wk = 0.0030769 k( 209) = ( 0.4178082 0.4178082 0.4178082), wk = 0.0030769 k( 210) = ( 0.4246575 0.4246575 0.4246575), wk = 0.0030769 k( 211) = ( 0.4315068 0.4315068 0.4315068), wk = 0.0030769 k( 212) = ( 0.4383562 0.4383562 0.4383562), wk = 0.0030769 k( 213) = ( 0.4452055 0.4452055 0.4452055), wk = 0.0030769 k( 214) = ( 0.4520548 0.4520548 0.4520548), wk = 0.0030769 k( 215) = ( 0.4589041 0.4589041 0.4589041), wk = 0.0030769 k( 216) = ( 0.4657534 0.4657534 0.4657534), wk = 0.0030769 k( 217) = ( 0.4726027 0.4726027 0.4726027), wk = 0.0030769 k( 218) = ( 0.4794521 0.4794521 0.4794521), wk = 0.0030769 k( 219) = ( 0.4863014 0.4863014 0.4863014), wk = 0.0030769 k( 220) = ( 0.4931507 0.4931507 0.4931507), wk = 0.0030769 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 223) = ( 0.4916667 0.5000000 0.4916667), wk = 0.0030769 k( 224) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0030769 k( 225) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0030769 k( 226) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0030769 k( 227) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0030769 k( 228) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0030769 k( 229) = ( 0.4416667 0.5000000 0.4416667), wk = 0.0030769 k( 230) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0030769 k( 231) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0030769 k( 232) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0030769 k( 233) = ( 0.4083333 0.5000000 0.4083333), wk = 0.0030769 k( 234) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0030769 k( 235) = ( 0.3916667 0.5000000 0.3916667), wk = 0.0030769 k( 236) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0030769 k( 237) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0030769 k( 238) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0030769 k( 239) = ( 0.3583333 0.5000000 0.3583333), wk = 0.0030769 k( 240) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0030769 k( 241) = ( 0.3416667 0.5000000 0.3416667), wk = 0.0030769 k( 242) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0030769 k( 243) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0030769 k( 244) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0030769 k( 245) = ( 0.3083333 0.5000000 0.3083333), wk = 0.0030769 k( 246) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0030769 k( 247) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0030769 k( 248) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0030769 k( 249) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0030769 k( 250) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0030769 k( 251) = ( 0.2583333 0.5000000 0.2583333), wk = 0.0030769 k( 252) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0030769 k( 253) = ( 0.2416667 0.5000000 0.2416667), wk = 0.0030769 k( 254) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0030769 k( 255) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0030769 k( 256) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0030769 k( 257) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0030769 k( 258) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0030769 k( 259) = ( 0.1916667 0.5000000 0.1916667), wk = 0.0030769 k( 260) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0030769 k( 261) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0030769 k( 262) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0030769 k( 263) = ( 0.1583333 0.5000000 0.1583333), wk = 0.0030769 k( 264) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0030769 k( 265) = ( 0.1416667 0.5000000 0.1416667), wk = 0.0030769 k( 266) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0030769 k( 267) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0030769 k( 268) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0030769 k( 269) = ( 0.1083333 0.5000000 0.1083333), wk = 0.0030769 k( 270) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0030769 k( 271) = ( 0.0916667 0.5000000 0.0916667), wk = 0.0030769 k( 272) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0030769 k( 273) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0030769 k( 274) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0030769 k( 275) = ( 0.0583333 0.5000000 0.0583333), wk = 0.0030769 k( 276) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0030769 k( 277) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0030769 k( 278) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0030769 k( 279) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0030769 k( 280) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0030769 k( 281) = ( 0.0083333 0.5000000 0.0083333), wk = 0.0030769 k( 282) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 283) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 284) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0030769 k( 285) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0030769 k( 286) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0030769 k( 287) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0030769 k( 288) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0030769 k( 289) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0030769 k( 290) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0030769 k( 291) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0030769 k( 292) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0030769 k( 293) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0030769 k( 294) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0030769 k( 295) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0030769 k( 296) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0030769 k( 297) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0030769 k( 298) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0030769 k( 299) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0030769 k( 300) = ( 0.5000000 0.5000000 0.2023810), wk = 0.0030769 k( 301) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0030769 k( 302) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0030769 k( 303) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0030769 k( 305) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0030769 k( 306) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0030769 k( 307) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0030769 k( 308) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0030769 k( 309) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0030769 k( 310) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0030769 k( 311) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0030769 k( 312) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0030769 k( 313) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0030769 k( 314) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0030769 k( 315) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0030769 k( 316) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0030769 k( 317) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0030769 k( 318) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0030769 k( 319) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0030769 k( 320) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0030769 k( 321) = ( 0.5000000 0.5000000 0.4523810), wk = 0.0030769 k( 322) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0030769 k( 323) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0030769 k( 324) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0030769 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 Dense grid: 24885 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 11753 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 88, 22) NL pseudopotentials 0.05 Mb ( 44, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 693) G-vector shells 0.00 Mb ( 189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.12 Mb ( 88, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.05 Mb ( 68, 2, 22) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./YAl.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.4 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.1 secs Computing kpt #: 14 total cpu time spent up to now is 3.2 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.3 secs Computing kpt #: 17 total cpu time spent up to now is 3.4 secs Computing kpt #: 18 total cpu time spent up to now is 3.4 secs Computing kpt #: 19 total cpu time spent up to now is 3.5 secs Computing kpt #: 20 total cpu time spent up to now is 3.6 secs Computing kpt #: 21 total cpu time spent up to now is 3.7 secs Computing kpt #: 22 total cpu time spent up to now is 3.7 secs Computing kpt #: 23 total cpu time spent up to now is 3.8 secs Computing kpt #: 24 total cpu time spent up to now is 3.9 secs Computing kpt #: 25 total cpu time spent up to now is 3.9 secs Computing kpt #: 26 total cpu time spent up to now is 4.0 secs Computing kpt #: 27 total cpu time spent up to now is 4.1 secs Computing kpt #: 28 total cpu time spent up to now is 4.1 secs Computing kpt #: 29 total cpu time spent up to now is 4.2 secs Computing kpt #: 30 total cpu time spent up to now is 4.3 secs Computing kpt #: 31 total cpu time spent up to now is 4.3 secs Computing kpt #: 32 total cpu time spent up to now is 4.4 secs Computing kpt #: 33 total cpu time spent up to now is 4.5 secs Computing kpt #: 34 total cpu time spent up to now is 4.5 secs Computing kpt #: 35 total cpu time spent up to now is 4.6 secs Computing kpt #: 36 total cpu time spent up to now is 4.7 secs Computing kpt #: 37 total cpu time spent up to now is 4.8 secs Computing kpt #: 38 total cpu time spent up to now is 4.8 secs Computing kpt #: 39 total cpu time spent up to now is 4.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.0 secs Computing kpt #: 41 total cpu time spent up to now is 5.0 secs Computing kpt #: 42 total cpu time spent up to now is 5.1 secs Computing kpt #: 43 total cpu time spent up to now is 5.2 secs Computing kpt #: 44 total cpu time spent up to now is 5.3 secs Computing kpt #: 45 total cpu time spent up to now is 5.3 secs Computing kpt #: 46 total cpu time spent up to now is 5.4 secs Computing kpt #: 47 total cpu time spent up to now is 5.5 secs Computing kpt #: 48 total cpu time spent up to now is 5.5 secs Computing kpt #: 49 total cpu time spent up to now is 5.7 secs Computing kpt #: 50 total cpu time spent up to now is 5.7 secs Computing kpt #: 51 total cpu time spent up to now is 5.8 secs Computing kpt #: 52 total cpu time spent up to now is 5.9 secs Computing kpt #: 53 total cpu time spent up to now is 5.9 secs Computing kpt #: 54 total cpu time spent up to now is 6.0 secs Computing kpt #: 55 total cpu time spent up to now is 6.1 secs Computing kpt #: 56 total cpu time spent up to now is 6.2 secs Computing kpt #: 57 total cpu time spent up to now is 6.2 secs Computing kpt #: 58 total cpu time spent up to now is 6.3 secs Computing kpt #: 59 total cpu time spent up to now is 6.4 secs Computing kpt #: 60 total cpu time spent up to now is 6.5 secs Computing kpt #: 61 total cpu time spent up to now is 6.6 secs Computing kpt #: 62 total cpu time spent up to now is 6.7 secs Computing kpt #: 63 total cpu time spent up to now is 6.7 secs Computing kpt #: 64 total cpu time spent up to now is 6.8 secs Computing kpt #: 65 total cpu time spent up to now is 6.9 secs Computing kpt #: 66 total cpu time spent up to now is 7.0 secs Computing kpt #: 67 total cpu time spent up to now is 7.1 secs Computing kpt #: 68 total cpu time spent up to now is 7.2 secs Computing kpt #: 69 total cpu time spent up to now is 7.3 secs Computing kpt #: 70 total cpu time spent up to now is 7.4 secs Computing kpt #: 71 total cpu time spent up to now is 7.4 secs Computing kpt #: 72 total cpu time spent up to now is 7.5 secs Computing kpt #: 73 total cpu time spent up to now is 7.6 secs Computing kpt #: 74 total cpu time spent up to now is 7.7 secs Computing kpt #: 75 total cpu time spent up to now is 7.8 secs Computing kpt #: 76 total cpu time spent up to now is 7.9 secs Computing kpt #: 77 total cpu time spent up to now is 8.1 secs Computing kpt #: 78 total cpu time spent up to now is 8.2 secs Computing kpt #: 79 total cpu time spent up to now is 8.3 secs Computing kpt #: 80 total cpu time spent up to now is 8.5 secs Computing kpt #: 81 total cpu time spent up to now is 8.7 secs Computing kpt #: 82 total cpu time spent up to now is 8.8 secs Computing kpt #: 83 total cpu time spent up to now is 9.0 secs Computing kpt #: 84 total cpu time spent up to now is 9.1 secs Computing kpt #: 85 total cpu time spent up to now is 9.2 secs Computing kpt #: 86 total cpu time spent up to now is 9.3 secs Computing kpt #: 87 total cpu time spent up to now is 9.4 secs Computing kpt #: 88 total cpu time spent up to now is 9.5 secs Computing kpt #: 89 total cpu time spent up to now is 9.6 secs Computing kpt #: 90 total cpu time spent up to now is 9.8 secs Computing kpt #: 91 total cpu time spent up to now is 9.9 secs Computing kpt #: 92 total cpu time spent up to now is 10.1 secs Computing kpt #: 93 total cpu time spent up to now is 10.2 secs Computing kpt #: 94 total cpu time spent up to now is 10.4 secs Computing kpt #: 95 total cpu time spent up to now is 10.6 secs Computing kpt #: 96 total cpu time spent up to now is 10.7 secs Computing kpt #: 97 total cpu time spent up to now is 10.8 secs Computing kpt #: 98 total cpu time spent up to now is 10.9 secs Computing kpt #: 99 total cpu time spent up to now is 11.0 secs Computing kpt #: 100 total cpu time spent up to now is 11.1 secs Computing kpt #: 101 total cpu time spent up to now is 11.3 secs Computing kpt #: 102 total cpu time spent up to now is 11.4 secs Computing kpt #: 103 total cpu time spent up to now is 11.5 secs Computing kpt #: 104 total cpu time spent up to now is 11.6 secs Computing kpt #: 105 total cpu time spent up to now is 11.7 secs Computing kpt #: 106 total cpu time spent up to now is 11.8 secs Computing kpt #: 107 total cpu time spent up to now is 11.9 secs Computing kpt #: 108 total cpu time spent up to now is 12.0 secs Computing kpt #: 109 total cpu time spent up to now is 12.1 secs Computing kpt #: 110 total cpu time spent up to now is 12.2 secs Computing kpt #: 111 total cpu time spent up to now is 12.3 secs Computing kpt #: 112 total cpu time spent up to now is 12.3 secs Computing kpt #: 113 total cpu time spent up to now is 12.4 secs Computing kpt #: 114 total cpu time spent up to now is 12.5 secs Computing kpt #: 115 total cpu time spent up to now is 12.6 secs Computing kpt #: 116 total cpu time spent up to now is 12.7 secs Computing kpt #: 117 total cpu time spent up to now is 12.8 secs Computing kpt #: 118 total cpu time spent up to now is 12.8 secs Computing kpt #: 119 total cpu time spent up to now is 12.9 secs Computing kpt #: 120 total cpu time spent up to now is 13.0 secs Computing kpt #: 121 total cpu time spent up to now is 13.1 secs Computing kpt #: 122 total cpu time spent up to now is 13.1 secs Computing kpt #: 123 total cpu time spent up to now is 13.2 secs Computing kpt #: 124 total cpu time spent up to now is 13.3 secs Computing kpt #: 125 total cpu time spent up to now is 13.3 secs Computing kpt #: 126 total cpu time spent up to now is 13.4 secs Computing kpt #: 127 total cpu time spent up to now is 13.5 secs Computing kpt #: 128 total cpu time spent up to now is 13.5 secs Computing kpt #: 129 total cpu time spent up to now is 13.6 secs Computing kpt #: 130 total cpu time spent up to now is 13.7 secs Computing kpt #: 131 total cpu time spent up to now is 13.7 secs Computing kpt #: 132 total cpu time spent up to now is 13.8 secs Computing kpt #: 133 total cpu time spent up to now is 13.9 secs Computing kpt #: 134 total cpu time spent up to now is 14.0 secs Computing kpt #: 135 total cpu time spent up to now is 14.0 secs Computing kpt #: 136 total cpu time spent up to now is 14.1 secs Computing kpt #: 137 total cpu time spent up to now is 14.2 secs Computing kpt #: 138 total cpu time spent up to now is 14.3 secs Computing kpt #: 139 total cpu time spent up to now is 14.3 secs Computing kpt #: 140 total cpu time spent up to now is 14.4 secs Computing kpt #: 141 total cpu time spent up to now is 14.5 secs Computing kpt #: 142 total cpu time spent up to now is 14.6 secs Computing kpt #: 143 total cpu time spent up to now is 14.7 secs Computing kpt #: 144 total cpu time spent up to now is 14.8 secs Computing kpt #: 145 total cpu time spent up to now is 14.9 secs Computing kpt #: 146 total cpu time spent up to now is 15.0 secs Computing kpt #: 147 total cpu time spent up to now is 15.1 secs Computing kpt #: 148 total cpu time spent up to now is 15.2 secs Computing kpt #: 149 total cpu time spent up to now is 15.3 secs Computing kpt #: 150 total cpu time spent up to now is 15.4 secs Computing kpt #: 151 total cpu time spent up to now is 15.5 secs Computing kpt #: 152 total cpu time spent up to now is 15.6 secs Computing kpt #: 153 total cpu time spent up to now is 15.8 secs Computing kpt #: 154 total cpu time spent up to now is 15.9 secs Computing kpt #: 155 total cpu time spent up to now is 16.0 secs Computing kpt #: 156 total cpu time spent up to now is 16.2 secs Computing kpt #: 157 total cpu time spent up to now is 16.3 secs Computing kpt #: 158 total cpu time spent up to now is 16.5 secs Computing kpt #: 159 total cpu time spent up to now is 16.7 secs Computing kpt #: 160 total cpu time spent up to now is 16.8 secs Computing kpt #: 161 total cpu time spent up to now is 17.0 secs Computing kpt #: 162 total cpu time spent up to now is 17.2 secs Computing kpt #: 163 total cpu time spent up to now is 17.4 secs Computing kpt #: 164 total cpu time spent up to now is 17.6 secs Computing kpt #: 165 total cpu time spent up to now is 17.8 secs Computing kpt #: 166 total cpu time spent up to now is 17.9 secs Computing kpt #: 167 total cpu time spent up to now is 18.1 secs Computing kpt #: 168 total cpu time spent up to now is 18.3 secs Computing kpt #: 169 total cpu time spent up to now is 18.5 secs Computing kpt #: 170 total cpu time spent up to now is 18.6 secs Computing kpt #: 171 total cpu time spent up to now is 18.8 secs Computing kpt #: 172 total cpu time spent up to now is 19.0 secs Computing kpt #: 173 total cpu time spent up to now is 19.1 secs Computing kpt #: 174 total cpu time spent up to now is 19.3 secs Computing kpt #: 175 total cpu time spent up to now is 19.4 secs Computing kpt #: 176 total cpu time spent up to now is 19.5 secs Computing kpt #: 177 total cpu time spent up to now is 19.6 secs Computing kpt #: 178 total cpu time spent up to now is 19.7 secs Computing kpt #: 179 total cpu time spent up to now is 19.8 secs Computing kpt #: 180 total cpu time spent up to now is 19.8 secs Computing kpt #: 181 total cpu time spent up to now is 19.9 secs Computing kpt #: 182 total cpu time spent up to now is 20.0 secs Computing kpt #: 183 total cpu time spent up to now is 20.1 secs Computing kpt #: 184 total cpu time spent up to now is 20.1 secs Computing kpt #: 185 total cpu time spent up to now is 20.2 secs Computing kpt #: 186 total cpu time spent up to now is 20.3 secs Computing kpt #: 187 total cpu time spent up to now is 20.4 secs Computing kpt #: 188 total cpu time spent up to now is 20.5 secs Computing kpt #: 189 total cpu time spent up to now is 20.5 secs Computing kpt #: 190 total cpu time spent up to now is 20.6 secs Computing kpt #: 191 total cpu time spent up to now is 20.7 secs Computing kpt #: 192 total cpu time spent up to now is 20.8 secs Computing kpt #: 193 total cpu time spent up to now is 20.8 secs Computing kpt #: 194 total cpu time spent up to now is 20.9 secs Computing kpt #: 195 total cpu time spent up to now is 21.0 secs Computing kpt #: 196 total cpu time spent up to now is 21.1 secs Computing kpt #: 197 total cpu time spent up to now is 21.1 secs Computing kpt #: 198 total cpu time spent up to now is 21.2 secs Computing kpt #: 199 total cpu time spent up to now is 21.3 secs Computing kpt #: 200 total cpu time spent up to now is 21.4 secs Computing kpt #: 201 total cpu time spent up to now is 21.5 secs Computing kpt #: 202 total cpu time spent up to now is 21.5 secs Computing kpt #: 203 total cpu time spent up to now is 21.6 secs Computing kpt #: 204 total cpu time spent up to now is 21.7 secs Computing kpt #: 205 total cpu time spent up to now is 21.8 secs Computing kpt #: 206 total cpu time spent up to now is 21.9 secs Computing kpt #: 207 total cpu time spent up to now is 22.0 secs Computing kpt #: 208 total cpu time spent up to now is 22.0 secs Computing kpt #: 209 total cpu time spent up to now is 22.1 secs Computing kpt #: 210 total cpu time spent up to now is 22.2 secs Computing kpt #: 211 total cpu time spent up to now is 22.3 secs Computing kpt #: 212 total cpu time spent up to now is 22.4 secs Computing kpt #: 213 total cpu time spent up to now is 22.5 secs Computing kpt #: 214 total cpu time spent up to now is 22.6 secs Computing kpt #: 215 total cpu time spent up to now is 22.7 secs Computing kpt #: 216 total cpu time spent up to now is 22.8 secs Computing kpt #: 217 total cpu time spent up to now is 22.9 secs Computing kpt #: 218 total cpu time spent up to now is 22.9 secs Computing kpt #: 219 total cpu time spent up to now is 23.0 secs Computing kpt #: 220 total cpu time spent up to now is 23.1 secs Computing kpt #: 221 total cpu time spent up to now is 23.2 secs Computing kpt #: 222 total cpu time spent up to now is 23.3 secs Computing kpt #: 223 total cpu time spent up to now is 23.4 secs Computing kpt #: 224 total cpu time spent up to now is 23.5 secs Computing kpt #: 225 total cpu time spent up to now is 23.6 secs Computing kpt #: 226 total cpu time spent up to now is 23.7 secs Computing kpt #: 227 total cpu time spent up to now is 23.8 secs Computing kpt #: 228 total cpu time spent up to now is 23.9 secs Computing kpt #: 229 total cpu time spent up to now is 23.9 secs Computing kpt #: 230 total cpu time spent up to now is 24.0 secs Computing kpt #: 231 total cpu time spent up to now is 24.1 secs Computing kpt #: 232 total cpu time spent up to now is 24.2 secs Computing kpt #: 233 total cpu time spent up to now is 24.3 secs Computing kpt #: 234 total cpu time spent up to now is 24.4 secs Computing kpt #: 235 total cpu time spent up to now is 24.5 secs Computing kpt #: 236 total cpu time spent up to now is 24.5 secs Computing kpt #: 237 total cpu time spent up to now is 24.6 secs Computing kpt #: 238 total cpu time spent up to now is 24.7 secs Computing kpt #: 239 total cpu time spent up to now is 24.7 secs Computing kpt #: 240 total cpu time spent up to now is 24.8 secs Computing kpt #: 241 total cpu time spent up to now is 24.9 secs Computing kpt #: 242 total cpu time spent up to now is 25.0 secs Computing kpt #: 243 total cpu time spent up to now is 25.0 secs Computing kpt #: 244 total cpu time spent up to now is 25.1 secs Computing kpt #: 245 total cpu time spent up to now is 25.2 secs Computing kpt #: 246 total cpu time spent up to now is 25.2 secs Computing kpt #: 247 total cpu time spent up to now is 25.3 secs Computing kpt #: 248 total cpu time spent up to now is 25.4 secs Computing kpt #: 249 total cpu time spent up to now is 25.4 secs Computing kpt #: 250 total cpu time spent up to now is 25.5 secs Computing kpt #: 251 total cpu time spent up to now is 25.6 secs Computing kpt #: 252 total cpu time spent up to now is 25.6 secs Computing kpt #: 253 total cpu time spent up to now is 25.7 secs Computing kpt #: 254 total cpu time spent up to now is 25.8 secs Computing kpt #: 255 total cpu time spent up to now is 25.9 secs Computing kpt #: 256 total cpu time spent up to now is 25.9 secs Computing kpt #: 257 total cpu time spent up to now is 26.0 secs Computing kpt #: 258 total cpu time spent up to now is 26.1 secs Computing kpt #: 259 total cpu time spent up to now is 26.1 secs Computing kpt #: 260 total cpu time spent up to now is 26.2 secs Computing kpt #: 261 total cpu time spent up to now is 26.3 secs Computing kpt #: 262 total cpu time spent up to now is 26.5 secs Computing kpt #: 263 total cpu time spent up to now is 26.6 secs Computing kpt #: 264 total cpu time spent up to now is 26.7 secs Computing kpt #: 265 total cpu time spent up to now is 26.8 secs Computing kpt #: 266 total cpu time spent up to now is 26.9 secs Computing kpt #: 267 total cpu time spent up to now is 26.9 secs Computing kpt #: 268 total cpu time spent up to now is 27.0 secs Computing kpt #: 269 total cpu time spent up to now is 27.1 secs Computing kpt #: 270 total cpu time spent up to now is 27.1 secs Computing kpt #: 271 total cpu time spent up to now is 27.2 secs Computing kpt #: 272 total cpu time spent up to now is 27.3 secs Computing kpt #: 273 total cpu time spent up to now is 27.4 secs Computing kpt #: 274 total cpu time spent up to now is 27.4 secs Computing kpt #: 275 total cpu time spent up to now is 27.5 secs Computing kpt #: 276 total cpu time spent up to now is 27.6 secs Computing kpt #: 277 total cpu time spent up to now is 27.6 secs Computing kpt #: 278 total cpu time spent up to now is 27.7 secs Computing kpt #: 279 total cpu time spent up to now is 27.8 secs Computing kpt #: 280 total cpu time spent up to now is 27.8 secs Computing kpt #: 281 total cpu time spent up to now is 27.9 secs Computing kpt #: 282 total cpu time spent up to now is 28.0 secs Computing kpt #: 283 total cpu time spent up to now is 28.1 secs Computing kpt #: 284 total cpu time spent up to now is 28.2 secs Computing kpt #: 285 total cpu time spent up to now is 28.3 secs Computing kpt #: 286 total cpu time spent up to now is 28.4 secs Computing kpt #: 287 total cpu time spent up to now is 28.5 secs Computing kpt #: 288 total cpu time spent up to now is 28.5 secs Computing kpt #: 289 total cpu time spent up to now is 28.6 secs Computing kpt #: 290 total cpu time spent up to now is 28.7 secs Computing kpt #: 291 total cpu time spent up to now is 28.8 secs Computing kpt #: 292 total cpu time spent up to now is 28.8 secs Computing kpt #: 293 total cpu time spent up to now is 28.9 secs Computing kpt #: 294 total cpu time spent up to now is 29.0 secs Computing kpt #: 295 total cpu time spent up to now is 29.0 secs Computing kpt #: 296 total cpu time spent up to now is 29.1 secs Computing kpt #: 297 total cpu time spent up to now is 29.2 secs Computing kpt #: 298 total cpu time spent up to now is 29.2 secs Computing kpt #: 299 total cpu time spent up to now is 29.3 secs Computing kpt #: 300 total cpu time spent up to now is 29.4 secs Computing kpt #: 301 total cpu time spent up to now is 29.4 secs Computing kpt #: 302 total cpu time spent up to now is 29.5 secs Computing kpt #: 303 total cpu time spent up to now is 29.6 secs Computing kpt #: 304 total cpu time spent up to now is 29.6 secs Computing kpt #: 305 total cpu time spent up to now is 29.7 secs Computing kpt #: 306 total cpu time spent up to now is 29.8 secs Computing kpt #: 307 total cpu time spent up to now is 29.9 secs Computing kpt #: 308 total cpu time spent up to now is 29.9 secs Computing kpt #: 309 total cpu time spent up to now is 30.0 secs Computing kpt #: 310 total cpu time spent up to now is 30.1 secs Computing kpt #: 311 total cpu time spent up to now is 30.1 secs Computing kpt #: 312 total cpu time spent up to now is 30.2 secs Computing kpt #: 313 total cpu time spent up to now is 30.3 secs Computing kpt #: 314 total cpu time spent up to now is 30.4 secs Computing kpt #: 315 total cpu time spent up to now is 30.5 secs Computing kpt #: 316 total cpu time spent up to now is 30.6 secs Computing kpt #: 317 total cpu time spent up to now is 30.7 secs Computing kpt #: 318 total cpu time spent up to now is 30.8 secs Computing kpt #: 319 total cpu time spent up to now is 30.8 secs Computing kpt #: 320 total cpu time spent up to now is 30.9 secs Computing kpt #: 321 total cpu time spent up to now is 31.0 secs Computing kpt #: 322 total cpu time spent up to now is 31.1 secs Computing kpt #: 323 total cpu time spent up to now is 31.2 secs Computing kpt #: 324 total cpu time spent up to now is 31.3 secs Computing kpt #: 325 total cpu time spent up to now is 31.4 secs ethr = 7.14E-08, avg # of iterations = 16.3 total cpu time spent up to now is 31.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -34.6870 -34.6870 -15.5866 -15.5866 -14.1339 -14.1339 -14.1339 -14.1339 0.9507 0.9507 7.7334 7.7334 7.7334 7.7334 10.9140 10.9140 11.0320 11.0320 11.0320 11.0320 11.6055 11.6055 k = 0.0000 0.0119-0.0000 ( 1419 PWs) bands (ev): -34.6870 -34.6870 -15.5866 -15.5866 -14.1341 -14.1341 -14.1339 -14.1339 0.9524 0.9524 7.7319 7.7319 7.7344 7.7344 10.9044 10.9044 11.0186 11.0186 11.0241 11.0241 11.6103 11.6103 k = 0.0000 0.0238-0.0000 ( 1423 PWs) bands (ev): -34.6869 -34.6869 -15.5869 -15.5869 -14.1347 -14.1347 -14.1338 -14.1338 0.9576 0.9576 7.7273 7.7273 7.7372 7.7372 10.8763 10.8763 10.9815 10.9815 11.0027 11.0027 11.6191 11.6191 k = 0.0000 0.0357-0.0000 ( 1435 PWs) bands (ev): -34.6869 -34.6869 -15.5872 -15.5872 -14.1357 -14.1357 -14.1337 -14.1337 0.9663 0.9663 7.7194 7.7194 7.7419 7.7419 10.8322 10.8322 10.9275 10.9275 10.9722 10.9722 11.6261 11.6261 k = 0.0000 0.0476-0.0000 ( 1443 PWs) bands (ev): -34.6869 -34.6869 -15.5877 -15.5877 -14.1372 -14.1372 -14.1335 -14.1335 0.9785 0.9785 7.7079 7.7079 7.7485 7.7485 10.7759 10.7759 10.8629 10.8629 10.9359 10.9359 11.6318 11.6318 k = 0.0000 0.0595-0.0000 ( 1442 PWs) bands (ev): -34.6867 -34.6867 -15.5883 -15.5883 -14.1389 -14.1389 -14.1332 -14.1332 0.9940 0.9940 7.6923 7.6923 7.7570 7.7570 10.7116 10.7116 10.7919 10.7919 10.8956 10.8956 11.6371 11.6371 k = 0.0000 0.0714-0.0000 ( 1442 PWs) bands (ev): -34.6865 -34.6865 -15.5891 -15.5891 -14.1411 -14.1411 -14.1329 -14.1329 1.0131 1.0131 7.6723 7.6723 7.7673 7.7673 10.6423 10.6423 10.7173 10.7173 10.8530 10.8530 11.6427 11.6427 k = 0.0000 0.0833-0.0000 ( 1442 PWs) bands (ev): -34.6863 -34.6863 -15.5900 -15.5900 -14.1436 -14.1436 -14.1326 -14.1326 1.0355 1.0355 7.6473 7.6473 7.7794 7.7794 10.5700 10.5700 10.6407 10.6407 10.8098 10.8098 11.6489 11.6489 k = 0.0000 0.0952-0.0000 ( 1446 PWs) bands (ev): -34.6861 -34.6861 -15.5910 -15.5910 -14.1465 -14.1465 -14.1322 -14.1322 1.0613 1.0613 7.6165 7.6165 7.7933 7.7933 10.4961 10.4961 10.5631 10.5631 10.7681 10.7681 11.6557 11.6557 k = 0.0000 0.1071-0.0000 ( 1446 PWs) bands (ev): -34.6858 -34.6858 -15.5922 -15.5922 -14.1497 -14.1497 -14.1317 -14.1317 1.0904 1.0904 7.5796 7.5796 7.8089 7.8089 10.4216 10.4216 10.4853 10.4853 10.7297 10.7297 11.6632 11.6632 k = 0.0000 0.1190-0.0000 ( 1438 PWs) bands (ev): -34.6855 -34.6855 -15.5935 -15.5935 -14.1532 -14.1532 -14.1312 -14.1312 1.1229 1.1229 7.5358 7.5358 7.8262 7.8262 10.3470 10.3470 10.4079 10.4079 10.6964 10.6964 11.6713 11.6713 k = 0.0000 0.1310-0.0000 ( 1446 PWs) bands (ev): -34.6852 -34.6852 -15.5948 -15.5948 -14.1569 -14.1569 -14.1307 -14.1307 1.1586 1.1586 7.4849 7.4849 7.8453 7.8453 10.2729 10.2729 10.3311 10.3311 10.6697 10.6697 11.6801 11.6801 k = 0.0000 0.1429-0.0000 ( 1446 PWs) bands (ev): -34.6848 -34.6848 -15.5963 -15.5963 -14.1610 -14.1610 -14.1301 -14.1301 1.1976 1.1976 7.4264 7.4264 7.8659 7.8659 10.1994 10.1994 10.2553 10.2553 10.6510 10.6510 11.6896 11.6896 k = 0.0000 0.1548-0.0000 ( 1450 PWs) bands (ev): -34.6845 -34.6845 -15.5979 -15.5979 -14.1652 -14.1652 -14.1295 -14.1295 1.2398 1.2398 7.3603 7.3603 7.8881 7.8881 10.1269 10.1269 10.1807 10.1807 10.6413 10.6413 11.6997 11.6997 k = 0.0000 0.1667-0.0000 ( 1450 PWs) bands (ev): -34.6841 -34.6841 -15.5996 -15.5996 -14.1696 -14.1696 -14.1289 -14.1289 1.2851 1.2851 7.2865 7.2865 7.9118 7.9118 10.0557 10.0557 10.1074 10.1074 10.6412 10.6412 11.7103 11.7103 k = 0.0000 0.1786-0.0000 ( 1442 PWs) bands (ev): -34.6836 -34.6836 -15.6014 -15.6014 -14.1743 -14.1743 -14.1282 -14.1282 1.3336 1.3336 7.2052 7.2052 7.9369 7.9369 9.9858 9.9858 10.0357 10.0357 10.6511 10.6511 11.7215 11.7215 k = 0.0000 0.1905-0.0000 ( 1442 PWs) bands (ev): -34.6832 -34.6832 -15.6033 -15.6033 -14.1790 -14.1790 -14.1275 -14.1275 1.3850 1.3850 7.1169 7.1169 7.9633 7.9633 9.9175 9.9175 9.9657 9.9657 10.6713 10.6713 11.7331 11.7331 k = 0.0000 0.2024-0.0000 ( 1446 PWs) bands (ev): -34.6828 -34.6828 -15.6052 -15.6052 -14.1839 -14.1839 -14.1268 -14.1268 1.4395 1.4395 7.0220 7.0220 7.9910 7.9910 9.8509 9.8509 9.8975 9.8975 10.7016 10.7016 11.7451 11.7451 k = 0.0000 0.2143-0.0000 ( 1442 PWs) bands (ev): -34.6823 -34.6823 -15.6072 -15.6072 -14.1888 -14.1888 -14.1260 -14.1260 1.4969 1.4969 6.9211 6.9211 8.0199 8.0199 9.7861 9.7861 9.8312 9.8312 10.7418 10.7418 11.7575 11.7575 k = 0.0000 0.2262-0.0000 ( 1442 PWs) bands (ev): -34.6819 -34.6819 -15.6093 -15.6093 -14.1938 -14.1938 -14.1253 -14.1253 1.5572 1.5572 6.8148 6.8148 8.0498 8.0498 9.7232 9.7232 9.7669 9.7669 10.7917 10.7917 11.7702 11.7702 k = 0.0000 0.2381-0.0000 ( 1442 PWs) bands (ev): -34.6814 -34.6814 -15.6114 -15.6114 -14.1989 -14.1989 -14.1245 -14.1245 1.6202 1.6202 6.7038 6.7038 8.0807 8.0807 9.6624 9.6624 9.7047 9.7047 10.8506 10.8506 11.7831 11.7831 k = 0.0000 0.2500-0.0000 ( 1446 PWs) bands (ev): -34.6810 -34.6810 -15.6135 -15.6135 -14.2039 -14.2039 -14.1238 -14.1238 1.6860 1.6860 6.5888 6.5888 8.1124 8.1124 9.6036 9.6036 9.6448 9.6448 10.9181 10.9181 11.7962 11.7962 k = 0.0000 0.2619-0.0000 ( 1446 PWs) bands (ev): -34.6805 -34.6805 -15.6156 -15.6156 -14.2089 -14.2089 -14.1230 -14.1230 1.7544 1.7544 6.4703 6.4703 8.1447 8.1447 9.5471 9.5471 9.5871 9.5871 10.9937 10.9937 11.8094 11.8094 k = 0.0000 0.2738-0.0000 ( 1446 PWs) bands (ev): -34.6800 -34.6800 -15.6178 -15.6178 -14.2138 -14.2138 -14.1223 -14.1223 1.8253 1.8253 6.3491 6.3491 8.1776 8.1776 9.4929 9.4929 9.5318 9.5318 11.0768 11.0768 11.8226 11.8226 k = 0.0000 0.2857-0.0000 ( 1454 PWs) bands (ev): -34.6796 -34.6796 -15.6199 -15.6199 -14.2187 -14.2187 -14.1215 -14.1215 1.8987 1.8987 6.2258 6.2258 8.2108 8.2108 9.4411 9.4411 9.4789 9.4789 11.1668 11.1668 11.8357 11.8357 k = 0.0000 0.2976-0.0000 ( 1458 PWs) bands (ev): -34.6792 -34.6792 -15.6220 -15.6220 -14.2234 -14.2234 -14.1208 -14.1208 1.9744 1.9744 6.1008 6.1008 8.2442 8.2442 9.3917 9.3917 9.4285 9.4285 11.2631 11.2631 11.8487 11.8487 k = 0.0000 0.3095-0.0000 ( 1450 PWs) bands (ev): -34.6787 -34.6787 -15.6241 -15.6241 -14.2280 -14.2280 -14.1200 -14.1200 2.0523 2.0523 5.9748 5.9748 8.2776 8.2776 9.3448 9.3448 9.3806 9.3806 11.3651 11.3651 11.8615 11.8615 k = 0.0000 0.3214-0.0000 ( 1458 PWs) bands (ev): -34.6783 -34.6783 -15.6262 -15.6262 -14.2324 -14.2324 -14.1194 -14.1194 2.1323 2.1323 5.8482 5.8482 8.3108 8.3108 9.3004 9.3004 9.3354 9.3354 11.4721 11.4721 11.8740 11.8740 k = 0.0000 0.3333-0.0000 ( 1458 PWs) bands (ev): -34.6779 -34.6779 -15.6281 -15.6281 -14.2367 -14.2367 -14.1187 -14.1187 2.2141 2.2141 5.7216 5.7216 8.3435 8.3435 9.2587 9.2587 9.2929 9.2929 11.5835 11.5835 11.8862 11.8862 k = 0.0000 0.3452-0.0000 ( 1458 PWs) bands (ev): -34.6775 -34.6775 -15.6301 -15.6301 -14.2407 -14.2407 -14.1180 -14.1180 2.2976 2.2976 5.5953 5.5953 8.3756 8.3756 9.2196 9.2196 9.2531 9.2531 11.6985 11.6985 11.8979 11.8979 k = 0.0000 0.3571-0.0000 ( 1458 PWs) bands (ev): -34.6772 -34.6772 -15.6319 -15.6319 -14.2445 -14.2445 -14.1174 -14.1174 2.3826 2.3826 5.4700 5.4700 8.4068 8.4068 9.1833 9.1833 9.2161 9.2161 11.8164 11.8164 11.9091 11.9091 k = 0.0000 0.3690-0.0000 ( 1462 PWs) bands (ev): -34.6768 -34.6768 -15.6336 -15.6336 -14.2481 -14.2481 -14.1168 -14.1168 2.4687 2.4687 5.3462 5.3462 8.4368 8.4368 9.1497 9.1497 9.1818 9.1818 11.9197 11.9198 11.9361 11.9361 k = 0.0000 0.3810-0.0000 ( 1458 PWs) bands (ev): -34.6765 -34.6765 -15.6352 -15.6352 -14.2515 -14.2515 -14.1163 -14.1163 2.5556 2.5556 5.2243 5.2243 8.4654 8.4654 9.1189 9.1189 9.1505 9.1505 11.9297 11.9297 12.0567 12.0567 k = 0.0000 0.3929-0.0000 ( 1458 PWs) bands (ev): -34.6762 -34.6762 -15.6368 -15.6368 -14.2545 -14.2545 -14.1158 -14.1158 2.6427 2.6427 5.1051 5.1051 8.4923 8.4923 9.0909 9.0909 9.1220 9.1220 11.9390 11.9390 12.1770 12.1770 k = 0.0000 0.4048-0.0000 ( 1458 PWs) bands (ev): -34.6759 -34.6759 -15.6381 -15.6381 -14.2573 -14.2573 -14.1153 -14.1153 2.7294 2.7294 4.9893 4.9893 8.5173 8.5173 9.0658 9.0658 9.0964 9.0964 11.9474 11.9474 12.2954 12.2954 k = 0.0000 0.4167-0.0000 ( 1458 PWs) bands (ev): -34.6757 -34.6757 -15.6394 -15.6394 -14.2598 -14.2598 -14.1149 -14.1149 2.8148 2.8148 4.8781 4.8781 8.5401 8.5401 9.0435 9.0435 9.0738 9.0738 11.9551 11.9551 12.4102 12.4102 k = 0.0000 0.4286-0.0000 ( 1458 PWs) bands (ev): -34.6754 -34.6754 -15.6405 -15.6405 -14.2619 -14.2619 -14.1146 -14.1146 2.8977 2.8977 4.7726 4.7726 8.5604 8.5604 9.0242 9.0242 9.0542 9.0542 11.9618 11.9618 12.5192 12.5192 k = 0.0000 0.4405-0.0000 ( 1466 PWs) bands (ev): -34.6753 -34.6753 -15.6414 -15.6414 -14.2638 -14.2638 -14.1143 -14.1143 2.9764 2.9764 4.6746 4.6746 8.5781 8.5781 9.0078 9.0078 9.0375 9.0375 11.9676 11.9676 12.6200 12.6200 k = 0.0000 0.4524-0.0000 ( 1466 PWs) bands (ev): -34.6751 -34.6751 -15.6422 -15.6422 -14.2653 -14.2653 -14.1140 -14.1140 3.0486 3.0486 4.5865 4.5865 8.5928 8.5928 8.9944 8.9944 9.0239 9.0239 11.9723 11.9723 12.7095 12.7095 k = 0.0000 0.4643-0.0000 ( 1462 PWs) bands (ev): -34.6750 -34.6750 -15.6428 -15.6428 -14.2665 -14.2665 -14.1138 -14.1138 3.1114 3.1114 4.5113 4.5113 8.6045 8.6045 8.9840 8.9840 9.0133 9.0133 11.9761 11.9761 12.7844 12.7844 k = 0.0000 0.4762-0.0000 ( 1462 PWs) bands (ev): -34.6749 -34.6749 -15.6433 -15.6433 -14.2673 -14.2673 -14.1137 -14.1137 3.1608 3.1608 4.4530 4.4530 8.6129 8.6129 8.9765 8.9765 9.0057 9.0057 11.9788 11.9788 12.8412 12.8412 k = 0.0000 0.4881-0.0000 ( 1462 PWs) bands (ev): -34.6749 -34.6749 -15.6435 -15.6435 -14.2678 -14.2678 -14.1136 -14.1136 3.1928 3.1928 4.4157 4.4157 8.6181 8.6181 8.9720 8.9720 9.0011 9.0011 11.9804 11.9804 12.8769 12.8769 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6436 -15.6436 -14.2680 -14.2680 -14.1136 -14.1136 3.2039 3.2039 4.4028 4.4028 8.6198 8.6198 8.9705 8.9705 8.9996 8.9996 11.9810 11.9810 12.8890 12.8890 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6436 -15.6436 -14.2680 -14.2680 -14.1136 -14.1136 3.2039 3.2039 4.4028 4.4028 8.6198 8.6198 8.9705 8.9705 8.9996 8.9996 11.9810 11.9810 12.8890 12.8890 k = 0.0119 0.5000-0.0000 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6437 -15.6437 -14.2680 -14.2680 -14.1137 -14.1137 3.2044 3.2044 4.4048 4.4048 8.6207 8.6207 8.9684 8.9684 8.9981 8.9981 11.9761 11.9761 12.8888 12.8888 k = 0.0238 0.5000-0.0000 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6438 -15.6438 -14.2681 -14.2681 -14.1141 -14.1141 3.2058 3.2058 4.4108 4.4108 8.6234 8.6234 8.9595 8.9595 8.9963 8.9963 11.9617 11.9617 12.8882 12.8882 k = 0.0357 0.5000-0.0000 ( 1460 PWs) bands (ev): -34.6747 -34.6747 -15.6441 -15.6441 -14.2682 -14.2682 -14.1148 -14.1148 3.2082 3.2082 4.4208 4.4208 8.6280 8.6280 8.9400 8.9400 8.9983 8.9983 11.9380 11.9380 12.8872 12.8872 k = 0.0476 0.5000-0.0000 ( 1456 PWs) bands (ev): -34.6745 -34.6745 -15.6444 -15.6444 -14.2684 -14.2684 -14.1157 -14.1157 3.2115 3.2115 4.4347 4.4347 8.6342 8.6342 8.9104 8.9104 9.0041 9.0041 11.9058 11.9058 12.8858 12.8858 k = 0.0595 0.5000-0.0000 ( 1460 PWs) bands (ev): -34.6744 -34.6744 -15.6449 -15.6449 -14.2687 -14.2687 -14.1169 -14.1169 3.2157 3.2157 4.4526 4.4526 8.6420 8.6420 8.8723 8.8723 9.0128 9.0128 11.8657 11.8657 12.8838 12.8838 k = 0.0714 0.5000-0.0000 ( 1464 PWs) bands (ev): -34.6743 -34.6743 -15.6454 -15.6454 -14.2690 -14.2690 -14.1183 -14.1183 3.2208 3.2208 4.4744 4.4744 8.6511 8.6511 8.8268 8.8268 9.0238 9.0238 11.8188 11.8188 12.8812 12.8812 k = 0.0833 0.5000-0.0000 ( 1464 PWs) bands (ev): -34.6740 -34.6740 -15.6461 -15.6461 -14.2694 -14.2694 -14.1199 -14.1199 3.2268 3.2268 4.5000 4.5000 8.6612 8.6612 8.7750 8.7750 9.0371 9.0371 11.7659 11.7659 12.8780 12.8780 k = 0.0952 0.5000-0.0000 ( 1464 PWs) bands (ev): -34.6738 -34.6738 -15.6468 -15.6468 -14.2699 -14.2699 -14.1217 -14.1217 3.2337 3.2337 4.5295 4.5295 8.6706 8.6706 8.7195 8.7195 9.0525 9.0525 11.7079 11.7079 12.8739 12.8739 k = 0.1071 0.5000-0.0000 ( 1464 PWs) bands (ev): -34.6735 -34.6735 -15.6476 -15.6476 -14.2704 -14.2704 -14.1237 -14.1237 3.2414 3.2414 4.5627 4.5627 8.6479 8.6479 8.6920 8.6920 9.0699 9.0699 11.6458 11.6458 12.8690 12.8690 k = 0.1190 0.5000-0.0000 ( 1462 PWs) bands (ev): -34.6732 -34.6732 -15.6485 -15.6485 -14.2711 -14.2711 -14.1258 -14.1258 3.2499 3.2499 4.5996 4.5996 8.5842 8.5842 8.7021 8.7021 9.0894 9.0894 11.5804 11.5804 12.8629 12.8629 k = 0.1310 0.5000-0.0000 ( 1464 PWs) bands (ev): -34.6729 -34.6729 -15.6495 -15.6495 -14.2718 -14.2718 -14.1281 -14.1281 3.2593 3.2593 4.6402 4.6402 8.5147 8.5147 8.7149 8.7149 9.1109 9.1109 11.5125 11.5125 12.8556 12.8556 k = 0.1429 0.5000-0.0000 ( 1472 PWs) bands (ev): -34.6726 -34.6726 -15.6506 -15.6506 -14.2727 -14.2727 -14.1304 -14.1304 3.2693 3.2693 4.6844 4.6844 8.4423 8.4423 8.7280 8.7280 9.1343 9.1343 11.4428 11.4428 12.8470 12.8470 k = 0.1548 0.5000-0.0000 ( 1472 PWs) bands (ev): -34.6723 -34.6723 -15.6518 -15.6518 -14.2737 -14.2737 -14.1328 -14.1328 3.2801 3.2801 4.7320 4.7320 8.3678 8.3678 8.7406 8.7406 9.1595 9.1595 11.3720 11.3720 12.8368 12.8368 k = 0.1667 0.5000-0.0000 ( 1472 PWs) bands (ev): -34.6719 -34.6719 -15.6530 -15.6530 -14.2748 -14.2748 -14.1352 -14.1352 3.2915 3.2915 4.7831 4.7831 8.2919 8.2919 8.7523 8.7523 9.1866 9.1866 11.3006 11.3006 12.8250 12.8250 k = 0.1786 0.5000-0.0000 ( 1472 PWs) bands (ev): -34.6715 -34.6715 -15.6543 -15.6543 -14.2761 -14.2761 -14.1376 -14.1376 3.3036 3.3036 4.8374 4.8374 8.2151 8.2151 8.7624 8.7624 9.2155 9.2155 11.2290 11.2290 12.8116 12.8116 k = 0.1905 0.5000-0.0000 ( 1476 PWs) bands (ev): -34.6711 -34.6711 -15.6557 -15.6557 -14.2775 -14.2775 -14.1400 -14.1400 3.3162 3.3162 4.8950 4.8950 8.1380 8.1380 8.7705 8.7705 9.2461 9.2461 11.1578 11.1578 12.7967 12.7967 k = 0.2024 0.5000-0.0000 ( 1472 PWs) bands (ev): -34.6706 -34.6706 -15.6571 -15.6571 -14.2790 -14.2790 -14.1423 -14.1423 3.3293 3.3293 4.9558 4.9558 8.0610 8.0610 8.7759 8.7759 9.2783 9.2783 11.0873 11.0873 12.7806 12.7806 k = 0.2143 0.5000-0.0000 ( 1468 PWs) bands (ev): -34.6702 -34.6702 -15.6585 -15.6585 -14.2807 -14.2807 -14.1445 -14.1445 3.3429 3.3429 5.0196 5.0196 7.9845 7.9845 8.7782 8.7782 9.3121 9.3121 11.0178 11.0178 12.7635 12.7635 k = 0.2262 0.5000-0.0000 ( 1476 PWs) bands (ev): -34.6698 -34.6698 -15.6600 -15.6600 -14.2825 -14.2825 -14.1467 -14.1467 3.3569 3.3569 5.0863 5.0863 7.9089 7.9089 8.7766 8.7766 9.3474 9.3474 10.9497 10.9497 12.7462 12.7462 k = 0.2381 0.5000-0.0000 ( 1472 PWs) bands (ev): -34.6693 -34.6693 -15.6616 -15.6616 -14.2845 -14.2845 -14.1487 -14.1487 3.3712 3.3712 5.1559 5.1559 7.8344 7.8344 8.7705 8.7705 9.3841 9.3841 10.8832 10.8832 12.7295 12.7295 k = 0.2500 0.5000-0.0000 ( 1468 PWs) bands (ev): -34.6688 -34.6688 -15.6631 -15.6631 -14.2865 -14.2865 -14.1506 -14.1506 3.3858 3.3858 5.2281 5.2281 7.7614 7.7614 8.7595 8.7595 9.4221 9.4221 10.8186 10.8186 12.7142 12.7142 k = 0.2619 0.5000-0.0000 ( 1476 PWs) bands (ev): -34.6684 -34.6684 -15.6647 -15.6647 -14.2887 -14.2887 -14.1523 -14.1523 3.4005 3.4005 5.3030 5.3030 7.6902 7.6902 8.7431 8.7431 9.4612 9.4612 10.7560 10.7560 12.7013 12.7013 k = 0.2738 0.5000-0.0000 ( 1482 PWs) bands (ev): -34.6680 -34.6680 -15.6663 -15.6663 -14.2910 -14.2910 -14.1540 -14.1540 3.4154 3.4154 5.3803 5.3803 7.6209 7.6209 8.7207 8.7207 9.5014 9.5014 10.6956 10.6956 12.6917 12.6917 k = 0.2857 0.5000-0.0000 ( 1478 PWs) bands (ev): -34.6675 -34.6675 -15.6678 -15.6678 -14.2933 -14.2933 -14.1554 -14.1554 3.4303 3.4303 5.4600 5.4600 7.5539 7.5539 8.6922 8.6922 9.5424 9.5424 10.6375 10.6375 12.6864 12.6864 k = 0.2976 0.5000-0.0000 ( 1470 PWs) bands (ev): -34.6670 -34.6670 -15.6694 -15.6694 -14.2957 -14.2957 -14.1568 -14.1568 3.4451 3.4451 5.5419 5.5419 7.4893 7.4893 8.6573 8.6573 9.5841 9.5841 10.5820 10.5820 12.6858 12.6858 k = 0.3095 0.5000-0.0000 ( 1470 PWs) bands (ev): -34.6666 -34.6666 -15.6710 -15.6710 -14.2981 -14.2981 -14.1579 -14.1579 3.4598 3.4598 5.6258 5.6258 7.4274 7.4274 8.6160 8.6160 9.6263 9.6263 10.5291 10.5291 12.6904 12.6904 k = 0.3214 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6662 -34.6662 -15.6725 -15.6725 -14.3006 -14.3006 -14.1590 -14.1590 3.4743 3.4743 5.7117 5.7117 7.3682 7.3682 8.5683 8.5683 9.6687 9.6687 10.4790 10.4790 12.7003 12.7003 k = 0.3333 0.5000-0.0000 ( 1482 PWs) bands (ev): -34.6659 -34.6659 -15.6740 -15.6740 -14.3030 -14.3030 -14.1599 -14.1599 3.4884 3.4884 5.7993 5.7993 7.3121 7.3121 8.5145 8.5145 9.7112 9.7112 10.4317 10.4317 12.7153 12.7153 k = 0.3452 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6654 -34.6654 -15.6754 -15.6754 -14.3054 -14.3054 -14.1607 -14.1607 3.5021 3.5021 5.8884 5.8884 7.2591 7.2591 8.4548 8.4548 9.7534 9.7534 10.3874 10.3874 12.7350 12.7350 k = 0.3571 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6651 -34.6651 -15.6767 -15.6767 -14.3077 -14.3077 -14.1614 -14.1614 3.5153 3.5153 5.9790 5.9790 7.2094 7.2094 8.3897 8.3897 9.7951 9.7951 10.3461 10.3461 12.7586 12.7586 k = 0.3690 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6647 -34.6647 -15.6780 -15.6780 -14.3099 -14.3099 -14.1620 -14.1620 3.5278 3.5278 6.0706 6.0706 7.1632 7.1632 8.3198 8.3198 9.8358 9.8358 10.3079 10.3079 12.7850 12.7850 k = 0.3810 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6644 -34.6644 -15.6793 -15.6793 -14.3120 -14.3120 -14.1625 -14.1625 3.5397 3.5397 6.1630 6.1630 7.1205 7.1205 8.2455 8.2455 9.8752 9.8752 10.2729 10.2729 12.8131 12.8131 k = 0.3929 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6641 -34.6641 -15.6804 -15.6804 -14.3140 -14.3140 -14.1629 -14.1629 3.5508 3.5508 6.2559 6.2559 7.0817 7.0817 8.1677 8.1677 9.9128 9.9128 10.2411 10.2411 12.8409 12.8409 k = 0.4048 0.5000-0.0000 ( 1474 PWs) bands (ev): -34.6639 -34.6639 -15.6814 -15.6814 -14.3158 -14.3158 -14.1633 -14.1633 3.5609 3.5609 6.3488 6.3488 7.0467 7.0467 8.0871 8.0871 9.9483 9.9483 10.2126 10.2126 12.8655 12.8655 k = 0.4167 0.5000-0.0000 ( 1478 PWs) bands (ev): -34.6636 -34.6636 -15.6824 -15.6824 -14.3174 -14.3174 -14.1636 -14.1636 3.5702 3.5702 6.4410 6.4410 7.0158 7.0158 8.0046 8.0046 9.9811 9.9811 10.1875 10.1875 12.8814 12.8814 k = 0.4286 0.5000-0.0000 ( 1476 PWs) bands (ev): -34.6634 -34.6634 -15.6832 -15.6832 -14.3189 -14.3189 -14.1638 -14.1638 3.5783 3.5783 6.5317 6.5317 6.9891 6.9891 7.9213 7.9213 10.0106 10.0106 10.1659 10.1659 12.8826 12.8826 k = 0.4405 0.5000-0.0000 ( 1476 PWs) bands (ev): -34.6632 -34.6632 -15.6839 -15.6839 -14.3201 -14.3201 -14.1640 -14.1640 3.5853 3.5853 6.6192 6.6192 6.9671 6.9671 7.8388 7.8388 10.0363 10.0363 10.1479 10.1479 12.8729 12.8729 k = 0.4524 0.5000-0.0000 ( 1476 PWs) bands (ev): -34.6631 -34.6631 -15.6845 -15.6845 -14.3212 -14.3212 -14.1641 -14.1641 3.5912 3.5912 6.7013 6.7013 6.9503 6.9503 7.7592 7.7592 10.0574 10.0574 10.1338 10.1338 12.8607 12.8607 k = 0.4643 0.5000-0.0000 ( 1480 PWs) bands (ev): -34.6630 -34.6630 -15.6849 -15.6849 -14.3220 -14.3220 -14.1642 -14.1642 3.5958 3.5958 6.7735 6.7735 6.9401 6.9401 7.6858 7.6858 10.0730 10.0730 10.1241 10.1241 12.8497 12.8497 k = 0.4762 0.5000-0.0000 ( 1488 PWs) bands (ev): -34.6630 -34.6630 -15.6853 -15.6853 -14.3226 -14.3226 -14.1643 -14.1643 3.5991 3.5991 6.8279 6.8279 6.9395 6.9395 7.6237 7.6237 10.0821 10.0821 10.1195 10.1195 12.8413 12.8413 k = 0.4881 0.5000-0.0000 ( 1492 PWs) bands (ev): -34.6629 -34.6629 -15.6855 -15.6855 -14.3229 -14.3229 -14.1643 -14.1643 3.6011 3.6011 6.8564 6.8564 6.9492 6.9492 7.5804 7.5804 10.0855 10.0855 10.1189 10.1189 12.8362 12.8362 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -34.6629 -34.6629 -15.6855 -15.6855 -14.3231 -14.3231 -14.1644 -14.1644 3.6018 3.6018 6.8637 6.8637 6.9561 6.9561 7.5646 7.5646 10.0861 10.0861 10.1192 10.1192 12.8344 12.8345 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -34.6629 -34.6629 -15.6855 -15.6855 -14.3231 -14.3231 -14.1644 -14.1644 3.6018 3.6018 6.8637 6.8637 6.9561 6.9561 7.5646 7.5646 10.0861 10.0861 10.1192 10.1192 12.8344 12.8345 k = 0.4917 0.4917-0.0000 ( 1492 PWs) bands (ev): -34.6629 -34.6629 -15.6855 -15.6855 -14.3229 -14.3229 -14.1643 -14.1643 3.6011 3.6011 6.8568 6.8568 6.9490 6.9490 7.5801 7.5801 10.0856 10.0856 10.1188 10.1188 12.8361 12.8361 k = 0.4833 0.4833-0.0000 ( 1484 PWs) bands (ev): -34.6629 -34.6629 -15.6853 -15.6853 -14.3226 -14.3226 -14.1643 -14.1643 3.5991 3.5991 6.8324 6.8324 6.9357 6.9357 7.6229 7.6229 10.0835 10.0835 10.1181 10.1181 12.8411 12.8411 k = 0.4750 0.4750-0.0000 ( 1484 PWs) bands (ev): -34.6630 -34.6630 -15.6849 -15.6849 -14.3220 -14.3220 -14.1642 -14.1642 3.5956 3.5956 6.7873 6.7873 6.9271 6.9271 7.6851 7.6851 10.0784 10.0784 10.1188 10.1188 12.8487 12.8487 k = 0.4667 0.4667-0.0000 ( 1480 PWs) bands (ev): -34.6631 -34.6631 -15.6845 -15.6845 -14.3212 -14.3212 -14.1641 -14.1641 3.5906 3.5906 6.7276 6.7276 6.9243 6.9243 7.7595 7.7595 10.0693 10.0693 10.1219 10.1219 12.8580 12.8580 k = 0.4583 0.4583-0.0000 ( 1482 PWs) bands (ev): -34.6633 -34.6633 -15.6839 -15.6839 -14.3201 -14.3201 -14.1640 -14.1640 3.5836 3.5836 6.6609 6.6609 6.9251 6.9251 7.8411 7.8411 10.0564 10.0564 10.1277 10.1277 12.8671 12.8671 k = 0.4500 0.4500-0.0000 ( 1482 PWs) bands (ev): -34.6634 -34.6634 -15.6832 -15.6832 -14.3189 -14.3189 -14.1639 -14.1639 3.5746 3.5746 6.5921 6.5921 6.9279 6.9279 7.9265 7.9265 10.0403 10.0403 10.1358 10.1358 12.8730 12.8730 k = 0.4417 0.4417-0.0000 ( 1482 PWs) bands (ev): -34.6637 -34.6637 -15.6823 -15.6823 -14.3174 -14.3174 -14.1637 -14.1637 3.5631 3.5631 6.5241 6.5241 6.9322 6.9322 8.0138 8.0138 10.0216 10.0216 10.1459 10.1459 12.8706 12.8706 k = 0.4333 0.4333-0.0000 ( 1482 PWs) bands (ev): -34.6639 -34.6639 -15.6814 -15.6814 -14.3156 -14.3156 -14.1635 -14.1635 3.5489 3.5489 6.4589 6.4589 6.9377 6.9377 8.1015 8.1015 10.0010 10.0010 10.1579 10.1579 12.8563 12.8563 k = 0.4250 0.4250-0.0000 ( 1480 PWs) bands (ev): -34.6642 -34.6642 -15.6803 -15.6803 -14.3137 -14.3137 -14.1632 -14.1632 3.5314 3.5314 6.3979 6.3979 6.9441 6.9441 8.1885 8.1885 9.9789 9.9789 10.1717 10.1717 12.8314 12.8314 k = 0.4167 0.4167-0.0000 ( 1476 PWs) bands (ev): -34.6644 -34.6644 -15.6791 -15.6791 -14.3115 -14.3115 -14.1630 -14.1630 3.5104 3.5104 6.3423 6.3423 6.9515 6.9515 8.2740 8.2740 9.9557 9.9557 10.1872 10.1872 12.7998 12.7998 k = 0.4083 0.4083-0.0000 ( 1476 PWs) bands (ev): -34.6648 -34.6648 -15.6778 -15.6778 -14.3092 -14.3092 -14.1627 -14.1627 3.4855 3.4855 6.2930 6.2930 6.9597 6.9597 8.3573 8.3573 9.9320 9.9320 10.2043 10.2043 12.7638 12.7638 k = 0.4000 0.4000-0.0000 ( 1474 PWs) bands (ev): -34.6651 -34.6651 -15.6764 -15.6764 -14.3066 -14.3066 -14.1624 -14.1624 3.4563 3.4563 6.2508 6.2508 6.9687 6.9687 8.4379 8.4379 9.9080 9.9080 10.2230 10.2230 12.7248 12.7248 k = 0.3917 0.3917-0.0000 ( 1478 PWs) bands (ev): -34.6655 -34.6655 -15.6748 -15.6748 -14.3038 -14.3038 -14.1620 -14.1620 3.4227 3.4227 6.2162 6.2162 6.9786 6.9786 8.5153 8.5153 9.8841 9.8841 10.2432 10.2432 12.6835 12.6835 k = 0.3833 0.3833-0.0000 ( 1478 PWs) bands (ev): -34.6659 -34.6659 -15.6732 -15.6732 -14.3008 -14.3008 -14.1616 -14.1616 3.3844 3.3844 6.1896 6.1896 6.9892 6.9892 8.5891 8.5891 9.8607 9.8607 10.2650 10.2650 12.6404 12.6404 k = 0.3750 0.3750-0.0000 ( 1472 PWs) bands (ev): -34.6663 -34.6663 -15.6714 -15.6714 -14.2977 -14.2977 -14.1612 -14.1612 3.3414 3.3414 6.1715 6.1715 7.0005 7.0005 8.6590 8.6590 9.8380 9.8380 10.2882 10.2882 12.5961 12.5961 k = 0.3667 0.3667-0.0000 ( 1480 PWs) bands (ev): -34.6669 -34.6669 -15.6696 -15.6696 -14.2943 -14.2943 -14.1608 -14.1608 3.2937 3.2937 6.1618 6.1618 7.0126 7.0126 8.7246 8.7246 9.8163 9.8163 10.3128 10.3128 12.5506 12.5506 k = 0.3583 0.3583-0.0000 ( 1480 PWs) bands (ev): -34.6673 -34.6673 -15.6677 -15.6677 -14.2908 -14.2908 -14.1603 -14.1603 3.2415 3.2415 6.1605 6.1605 7.0254 7.0254 8.7857 8.7857 9.7957 9.7957 10.3389 10.3389 12.5045 12.5045 k = 0.3500 0.3500-0.0000 ( 1470 PWs) bands (ev): -34.6678 -34.6678 -15.6657 -15.6657 -14.2871 -14.2871 -14.1598 -14.1598 3.1849 3.1849 6.1677 6.1677 7.0389 7.0389 8.8419 8.8419 9.7766 9.7766 10.3663 10.3663 12.4577 12.4577 k = 0.3417 0.3417-0.0000 ( 1478 PWs) bands (ev): -34.6684 -34.6684 -15.6636 -15.6636 -14.2833 -14.2833 -14.1593 -14.1593 3.1243 3.1243 6.1830 6.1830 7.0530 7.0530 8.8932 8.8932 9.7591 9.7591 10.3949 10.3949 12.4107 12.4107 k = 0.3333 0.3333-0.0000 ( 1478 PWs) bands (ev): -34.6689 -34.6689 -15.6614 -15.6614 -14.2793 -14.2793 -14.1588 -14.1588 3.0601 3.0601 6.2062 6.2062 7.0679 7.0679 8.9394 8.9394 9.7434 9.7434 10.4249 10.4249 12.3635 12.3635 k = 0.3250 0.3250-0.0000 ( 1478 PWs) bands (ev): -34.6695 -34.6695 -15.6591 -15.6591 -14.2751 -14.2751 -14.1582 -14.1582 2.9926 2.9926 6.2368 6.2368 7.0833 7.0833 8.9804 8.9804 9.7296 9.7296 10.4560 10.4560 12.3163 12.3163 k = 0.3167 0.3167-0.0000 ( 1474 PWs) bands (ev): -34.6700 -34.6700 -15.6568 -15.6568 -14.2709 -14.2709 -14.1576 -14.1576 2.9224 2.9224 6.2744 6.2744 7.0993 7.0993 9.0161 9.0161 9.7178 9.7178 10.4882 10.4882 12.2692 12.2692 k = 0.3083 0.3083-0.0000 ( 1470 PWs) bands (ev): -34.6706 -34.6706 -15.6545 -15.6545 -14.2665 -14.2665 -14.1569 -14.1569 2.8498 2.8498 6.3185 6.3185 7.1160 7.1160 9.0468 9.0468 9.7082 9.7082 10.5216 10.5216 12.2222 12.2222 k = 0.3000 0.3000-0.0000 ( 1470 PWs) bands (ev): -34.6712 -34.6712 -15.6520 -15.6520 -14.2620 -14.2620 -14.1563 -14.1563 2.7753 2.7753 6.3688 6.3688 7.1332 7.1332 9.0724 9.0724 9.7008 9.7008 10.5559 10.5559 12.1755 12.1755 k = 0.2917 0.2917-0.0000 ( 1470 PWs) bands (ev): -34.6718 -34.6718 -15.6496 -15.6496 -14.2574 -14.2574 -14.1556 -14.1556 2.6993 2.6993 6.4246 6.4246 7.1509 7.1509 9.0932 9.0932 9.6958 9.6958 10.5912 10.5912 12.1290 12.1290 k = 0.2833 0.2833-0.0000 ( 1470 PWs) bands (ev): -34.6724 -34.6724 -15.6471 -15.6471 -14.2527 -14.2527 -14.1549 -14.1549 2.6222 2.6222 6.4854 6.4854 7.1692 7.1692 9.1095 9.1095 9.6933 9.6933 10.6274 10.6274 12.0828 12.0828 k = 0.2750 0.2750-0.0000 ( 1470 PWs) bands (ev): -34.6731 -34.6731 -15.6445 -15.6445 -14.2479 -14.2479 -14.1542 -14.1542 2.5444 2.5444 6.5507 6.5507 7.1879 7.1879 9.1217 9.1217 9.6932 9.6932 10.6643 10.6643 12.0370 12.0370 k = 0.2667 0.2667-0.0000 ( 1470 PWs) bands (ev): -34.6737 -34.6737 -15.6420 -15.6420 -14.2431 -14.2431 -14.1534 -14.1534 2.4663 2.4663 6.6200 6.6200 7.2071 7.2071 9.1304 9.1304 9.6957 9.6957 10.7020 10.7020 11.9914 11.9914 k = 0.2583 0.2583-0.0000 ( 1470 PWs) bands (ev): -34.6743 -34.6743 -15.6394 -15.6394 -14.2382 -14.2382 -14.1527 -14.1527 2.3882 2.3882 6.6927 6.6927 7.2267 7.2267 9.1361 9.1361 9.7007 9.7007 10.7403 10.7403 11.9462 11.9462 k = 0.2500 0.2500-0.0000 ( 1480 PWs) bands (ev): -34.6750 -34.6750 -15.6368 -15.6368 -14.2333 -14.2333 -14.1519 -14.1519 2.3103 2.3103 6.7682 6.7682 7.2468 7.2468 9.1396 9.1396 9.7085 9.7085 10.7792 10.7792 11.9013 11.9013 k = 0.2417 0.2417-0.0000 ( 1464 PWs) bands (ev): -34.6756 -34.6756 -15.6342 -15.6342 -14.2283 -14.2283 -14.1511 -14.1511 2.2331 2.2331 6.8458 6.8458 7.2672 7.2672 9.1415 9.1415 9.7189 9.7189 10.8185 10.8185 11.8568 11.8568 k = 0.2333 0.2333-0.0000 ( 1464 PWs) bands (ev): -34.6762 -34.6762 -15.6316 -15.6316 -14.2233 -14.2233 -14.1503 -14.1503 2.1567 2.1567 6.9248 6.9248 7.2879 7.2879 9.1429 9.1429 9.7321 9.7321 10.8581 10.8581 11.8127 11.8127 k = 0.2250 0.2250-0.0000 ( 1464 PWs) bands (ev): -34.6769 -34.6769 -15.6290 -15.6290 -14.2184 -14.2184 -14.1495 -14.1495 2.0813 2.0813 7.0046 7.0046 7.3089 7.3089 9.1446 9.1446 9.7480 9.7480 10.8980 10.8980 11.7689 11.7689 k = 0.2167 0.2167-0.0000 ( 1462 PWs) bands (ev): -34.6775 -34.6775 -15.6264 -15.6264 -14.2134 -14.2134 -14.1486 -14.1486 2.0073 2.0073 7.0842 7.0842 7.3302 7.3302 9.1476 9.1476 9.7667 9.7667 10.9381 10.9381 11.7256 11.7256 k = 0.2083 0.2083-0.0000 ( 1462 PWs) bands (ev): -34.6781 -34.6781 -15.6239 -15.6239 -14.2085 -14.2085 -14.1478 -14.1478 1.9347 1.9347 7.1627 7.1627 7.3517 7.3517 9.1532 9.1532 9.7883 9.7883 10.9782 10.9782 11.6828 11.6828 k = 0.2000 0.2000-0.0000 ( 1466 PWs) bands (ev): -34.6787 -34.6787 -15.6214 -15.6214 -14.2036 -14.2036 -14.1470 -14.1470 1.8638 1.8638 7.2392 7.2392 7.3734 7.3734 9.1624 9.1624 9.8126 9.8126 11.0182 11.0182 11.6404 11.6404 k = 0.1917 0.1917-0.0000 ( 1462 PWs) bands (ev): -34.6793 -34.6793 -15.6189 -15.6189 -14.1988 -14.1988 -14.1461 -14.1461 1.7947 1.7947 7.3126 7.3126 7.3954 7.3954 9.1766 9.1766 9.8398 9.8398 11.0580 11.0580 11.5985 11.5985 k = 0.1833 0.1833-0.0000 ( 1460 PWs) bands (ev): -34.6799 -34.6799 -15.6165 -15.6165 -14.1941 -14.1941 -14.1453 -14.1453 1.7276 1.7276 7.3811 7.3811 7.4182 7.4182 9.1968 9.1968 9.8698 9.8698 11.0975 11.0975 11.5573 11.5573 k = 0.1750 0.1750-0.0000 ( 1460 PWs) bands (ev): -34.6805 -34.6805 -15.6141 -15.6141 -14.1894 -14.1894 -14.1445 -14.1445 1.6626 1.6626 7.4333 7.4333 7.4522 7.4522 9.2242 9.2242 9.9026 9.9026 11.1365 11.1365 11.5166 11.5166 k = 0.1667 0.1667-0.0000 ( 1440 PWs) bands (ev): -34.6809 -34.6809 -15.6118 -15.6118 -14.1849 -14.1849 -14.1436 -14.1436 1.5999 1.5999 7.4581 7.4581 7.5075 7.5075 9.2599 9.2599 9.9383 9.9383 11.1750 11.1750 11.4766 11.4766 k = 0.1583 0.1583-0.0000 ( 1440 PWs) bands (ev): -34.6815 -34.6815 -15.6096 -15.6096 -14.1804 -14.1804 -14.1428 -14.1428 1.5395 1.5395 7.4801 7.4801 7.5589 7.5589 9.3046 9.3046 9.9768 9.9768 11.2126 11.2126 11.4375 11.4375 k = 0.1500 0.1500-0.0000 ( 1440 PWs) bands (ev): -34.6820 -34.6820 -15.6074 -15.6074 -14.1761 -14.1761 -14.1420 -14.1420 1.4816 1.4816 7.5014 7.5014 7.6037 7.6037 9.3587 9.3587 10.0181 10.0181 11.2493 11.2493 11.3993 11.3993 k = 0.1417 0.1417-0.0000 ( 1440 PWs) bands (ev): -34.6825 -34.6825 -15.6053 -15.6053 -14.1719 -14.1719 -14.1413 -14.1413 1.4264 1.4264 7.5223 7.5223 7.6413 7.6413 9.4224 9.4224 10.0622 10.0622 11.2844 11.2844 11.3627 11.3627 k = 0.1333 0.1333-0.0000 ( 1440 PWs) bands (ev): -34.6830 -34.6830 -15.6033 -15.6033 -14.1679 -14.1679 -14.1405 -14.1405 1.3738 1.3738 7.5428 7.5428 7.6721 7.6721 9.4954 9.4954 10.1090 10.1090 11.3106 11.3106 11.3349 11.3349 k = 0.1250 0.1250-0.0000 ( 1440 PWs) bands (ev): -34.6835 -34.6835 -15.6014 -15.6014 -14.1641 -14.1641 -14.1398 -14.1398 1.3240 1.3240 7.5627 7.5627 7.6963 7.6963 9.5771 9.5771 10.1585 10.1585 11.2869 11.2869 11.3569 11.3569 k = 0.1167 0.1167-0.0000 ( 1440 PWs) bands (ev): -34.6839 -34.6839 -15.5996 -15.5996 -14.1604 -14.1604 -14.1391 -14.1391 1.2770 1.2770 7.5820 7.5820 7.7147 7.7147 9.6667 9.6667 10.2107 10.2107 11.2540 11.2540 11.3881 11.3881 k = 0.1083 0.1083-0.0000 ( 1434 PWs) bands (ev): -34.6843 -34.6843 -15.5979 -15.5979 -14.1570 -14.1570 -14.1384 -14.1384 1.2330 1.2330 7.6007 7.6007 7.7281 7.7281 9.7633 9.7633 10.2655 10.2655 11.2218 11.2218 11.4185 11.4185 k = 0.1000 0.1000-0.0000 ( 1436 PWs) bands (ev): -34.6847 -34.6847 -15.5963 -15.5963 -14.1537 -14.1537 -14.1378 -14.1378 1.1919 1.1919 7.6184 7.6184 7.7373 7.7373 9.8657 9.8657 10.3228 10.3228 11.1911 11.1911 11.4474 11.4474 k = 0.0917 0.0917-0.0000 ( 1436 PWs) bands (ev): -34.6851 -34.6851 -15.5948 -15.5948 -14.1506 -14.1506 -14.1372 -14.1372 1.1540 1.1540 7.6353 7.6353 7.7429 7.7429 9.9728 9.9728 10.3824 10.3824 11.1621 11.1621 11.4746 11.4746 k = 0.0833 0.0833-0.0000 ( 1440 PWs) bands (ev): -34.6855 -34.6855 -15.5934 -15.5934 -14.1478 -14.1478 -14.1367 -14.1367 1.1191 1.1191 7.6512 7.6512 7.7459 7.7459 10.0833 10.0833 10.4444 10.4444 11.1350 11.1350 11.4999 11.4999 k = 0.0750 0.0750-0.0000 ( 1436 PWs) bands (ev): -34.6857 -34.6857 -15.5921 -15.5921 -14.1453 -14.1453 -14.1362 -14.1362 1.0874 1.0874 7.6659 7.6659 7.7468 7.7468 10.1960 10.1960 10.5084 10.5084 11.1100 11.1100 11.5231 11.5231 k = 0.0667 0.0667-0.0000 ( 1436 PWs) bands (ev): -34.6860 -34.6860 -15.5910 -15.5910 -14.1429 -14.1429 -14.1357 -14.1357 1.0589 1.0589 7.6795 7.6795 7.7463 7.7463 10.3095 10.3095 10.5742 10.5742 11.0874 11.0874 11.5442 11.5442 k = 0.0583 0.0583-0.0000 ( 1434 PWs) bands (ev): -34.6863 -34.6863 -15.5899 -15.5899 -14.1408 -14.1408 -14.1353 -14.1353 1.0337 1.0337 7.6917 7.6917 7.7448 7.7448 10.4222 10.4222 10.6414 10.6414 11.0673 11.0673 11.5629 11.5629 k = 0.0500 0.0500-0.0000 ( 1436 PWs) bands (ev): -34.6865 -34.6865 -15.5891 -15.5891 -14.1390 -14.1390 -14.1349 -14.1349 1.0118 1.0118 7.7025 7.7025 7.7427 7.7427 10.5322 10.5322 10.7097 10.7097 11.0500 11.0500 11.5792 11.5792 k = 0.0417 0.0417-0.0000 ( 1440 PWs) bands (ev): -34.6867 -34.6867 -15.5883 -15.5883 -14.1375 -14.1375 -14.1346 -14.1346 0.9932 0.9932 7.7118 7.7118 7.7404 7.7404 10.6369 10.6369 10.7784 10.7784 11.0360 11.0360 11.5928 11.5928 k = 0.0333 0.0333-0.0000 ( 1444 PWs) bands (ev): -34.6869 -34.6869 -15.5877 -15.5877 -14.1362 -14.1362 -14.1344 -14.1344 0.9779 0.9779 7.7195 7.7195 7.7382 7.7382 10.7323 10.7323 10.8465 10.8465 11.0259 11.0259 11.6034 11.6034 k = 0.0250 0.0250-0.0000 ( 1440 PWs) bands (ev): -34.6870 -34.6870 -15.5872 -15.5872 -14.1352 -14.1352 -14.1342 -14.1342 0.9660 0.9660 7.7255 7.7255 7.7362 7.7362 10.8128 10.8128 10.9125 10.9125 11.0207 11.0207 11.6104 11.6104 k = 0.0167 0.0167-0.0000 ( 1424 PWs) bands (ev): -34.6869 -34.6869 -15.5869 -15.5869 -14.1345 -14.1345 -14.1340 -14.1340 0.9575 0.9575 7.7299 7.7299 7.7347 7.7347 10.8714 10.8714 10.9719 10.9719 11.0219 11.0219 11.6125 11.6125 k = 0.0083 0.0083-0.0000 ( 1419 PWs) bands (ev): -34.6870 -34.6870 -15.5866 -15.5866 -14.1341 -14.1341 -14.1339 -14.1339 0.9524 0.9524 7.7326 7.7326 7.7338 7.7338 10.9041 10.9041 11.0156 11.0156 11.0281 11.0281 11.6089 11.6089 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -34.6870 -34.6870 -15.5866 -15.5866 -14.1339 -14.1339 -14.1339 -14.1339 0.9507 0.9507 7.7334 7.7334 7.7334 7.7334 10.9140 10.9140 11.0320 11.0320 11.0320 11.0320 11.6055 11.6055 k = 0.0000 0.0000 0.0000 ( 1419 PWs) bands (ev): -34.6870 -34.6870 -15.5866 -15.5866 -14.1339 -14.1339 -14.1339 -14.1339 0.9507 0.9507 7.7334 7.7334 7.7334 7.7334 10.9140 10.9140 11.0320 11.0320 11.0320 11.0320 11.6055 11.6055 k = 0.0068 0.0068 0.0068 ( 1419 PWs) bands (ev): -34.6870 -34.6870 -15.5866 -15.5866 -14.1340 -14.1340 -14.1340 -14.1340 0.9524 0.9524 7.7331 7.7331 7.7332 7.7332 10.9038 10.9038 11.0155 11.0155 11.0282 11.0282 11.6096 11.6096 k = 0.0137 0.0137 0.0137 ( 1425 PWs) bands (ev): -34.6870 -34.6870 -15.5869 -15.5869 -14.1343 -14.1343 -14.1342 -14.1342 0.9576 0.9576 7.7322 7.7322 7.7325 7.7325 10.8668 10.8668 10.9801 10.9801 11.0172 11.0172 11.6217 11.6217 k = 0.0205 0.0205 0.0205 ( 1434 PWs) bands (ev): -34.6869 -34.6869 -15.5872 -15.5872 -14.1348 -14.1348 -14.1346 -14.1346 0.9662 0.9662 7.7306 7.7306 7.7312 7.7312 10.7952 10.7952 10.9479 10.9479 10.9995 10.9995 11.6410 11.6410 k = 0.0274 0.0274 0.0274 ( 1446 PWs) bands (ev): -34.6869 -34.6869 -15.5877 -15.5877 -14.1354 -14.1354 -14.1352 -14.1352 0.9783 0.9783 7.7283 7.7283 7.7295 7.7295 10.6988 10.6988 10.9203 10.9203 10.9761 10.9761 11.6668 11.6668 k = 0.0342 0.0342 0.0342 ( 1440 PWs) bands (ev): -34.6867 -34.6867 -15.5883 -15.5883 -14.1363 -14.1363 -14.1359 -14.1359 0.9937 0.9937 7.7255 7.7255 7.7274 7.7274 10.5892 10.5892 10.8924 10.8924 10.9480 10.9480 11.6979 11.6979 k = 0.0411 0.0411 0.0411 ( 1446 PWs) bands (ev): -34.6865 -34.6865 -15.5891 -15.5891 -14.1373 -14.1373 -14.1368 -14.1368 1.0126 1.0126 7.7220 7.7220 7.7247 7.7247 10.4725 10.4725 10.8624 10.8624 10.9157 10.9157 11.7338 11.7338 k = 0.0479 0.0479 0.0479 ( 1446 PWs) bands (ev): -34.6863 -34.6863 -15.5900 -15.5900 -14.1385 -14.1385 -14.1378 -14.1378 1.0348 1.0348 7.7180 7.7180 7.7216 7.7216 10.3520 10.3520 10.8297 10.8297 10.8802 10.8802 11.7736 11.7736 k = 0.0548 0.0548 0.0548 ( 1437 PWs) bands (ev): -34.6860 -34.6860 -15.5910 -15.5910 -14.1399 -14.1399 -14.1390 -14.1390 1.0603 1.0603 7.7133 7.7133 7.7180 7.7180 10.2295 10.2295 10.7944 10.7944 10.8418 10.8418 11.8168 11.8168 k = 0.0616 0.0616 0.0616 ( 1440 PWs) bands (ev): -34.6857 -34.6857 -15.5922 -15.5922 -14.1414 -14.1414 -14.1403 -14.1403 1.0891 1.0891 7.7081 7.7081 7.7139 7.7139 10.1063 10.1063 10.7566 10.7566 10.8009 10.8009 11.8631 11.8631 k = 0.0685 0.0685 0.0685 ( 1440 PWs) bands (ev): -34.6854 -34.6854 -15.5935 -15.5935 -14.1431 -14.1431 -14.1417 -14.1417 1.1212 1.1212 7.7023 7.7023 7.7093 7.7093 9.9833 9.9833 10.7164 10.7164 10.7579 10.7579 11.9120 11.9120 k = 0.0753 0.0753 0.0753 ( 1439 PWs) bands (ev): -34.6851 -34.6851 -15.5949 -15.5949 -14.1450 -14.1450 -14.1434 -14.1434 1.1565 1.1565 7.6959 7.6959 7.7042 7.7042 9.8613 9.8613 10.6742 10.6742 10.7131 10.7131 11.9634 11.9634 k = 0.0822 0.0822 0.0822 ( 1445 PWs) bands (ev): -34.6847 -34.6847 -15.5964 -15.5964 -14.1470 -14.1470 -14.1451 -14.1451 1.1949 1.1949 7.6889 7.6889 7.6986 7.6986 9.7407 9.7407 10.6302 10.6302 10.6666 10.6666 12.0170 12.0170 k = 0.0890 0.0890 0.0890 ( 1445 PWs) bands (ev): -34.6843 -34.6843 -15.5980 -15.5980 -14.1492 -14.1492 -14.1470 -14.1470 1.2363 1.2363 7.6813 7.6813 7.6925 7.6925 9.6221 9.6221 10.5845 10.5845 10.6187 10.6187 12.0726 12.0726 k = 0.0959 0.0959 0.0959 ( 1451 PWs) bands (ev): -34.6839 -34.6839 -15.5998 -15.5998 -14.1515 -14.1515 -14.1490 -14.1490 1.2808 1.2808 7.6731 7.6731 7.6858 7.6858 9.5058 9.5058 10.5373 10.5373 10.5696 10.5696 12.1301 12.1301 k = 0.1027 0.1027 0.1027 ( 1451 PWs) bands (ev): -34.6835 -34.6835 -15.6017 -15.6017 -14.1539 -14.1539 -14.1511 -14.1511 1.3282 1.3282 7.6643 7.6643 7.6785 7.6785 9.3922 9.3922 10.4890 10.4890 10.5196 10.5196 12.1892 12.1892 k = 0.1096 0.1096 0.1096 ( 1451 PWs) bands (ev): -34.6830 -34.6830 -15.6036 -15.6036 -14.1565 -14.1565 -14.1534 -14.1534 1.3785 1.3785 7.6547 7.6547 7.6704 7.6704 9.2817 9.2817 10.4398 10.4398 10.4689 10.4689 12.2497 12.2497 k = 0.1164 0.1164 0.1164 ( 1457 PWs) bands (ev): -34.6825 -34.6825 -15.6057 -15.6057 -14.1592 -14.1592 -14.1558 -14.1558 1.4316 1.4316 7.6444 7.6444 7.6616 7.6616 9.1744 9.1744 10.3899 10.3899 10.4177 10.4177 12.3116 12.3116 k = 0.1233 0.1233 0.1233 ( 1457 PWs) bands (ev): -34.6819 -34.6819 -15.6078 -15.6078 -14.1620 -14.1620 -14.1583 -14.1583 1.4873 1.4873 7.6333 7.6333 7.6520 7.6520 9.0707 9.0707 10.3397 10.3397 10.3664 10.3664 12.3745 12.3746 k = 0.1301 0.1301 0.1301 ( 1457 PWs) bands (ev): -34.6814 -34.6814 -15.6101 -15.6101 -14.1649 -14.1649 -14.1608 -14.1608 1.5457 1.5457 7.6212 7.6212 7.6414 7.6414 8.9707 8.9707 10.2893 10.2893 10.3152 10.3152 12.4384 12.4384 k = 0.1370 0.1370 0.1370 ( 1460 PWs) bands (ev): -34.6808 -34.6808 -15.6124 -15.6124 -14.1679 -14.1679 -14.1635 -14.1635 1.6065 1.6065 7.6082 7.6082 7.6297 7.6297 8.8747 8.8747 10.2393 10.2393 10.2646 10.2646 12.5030 12.5030 k = 0.1438 0.1438 0.1438 ( 1460 PWs) bands (ev): -34.6802 -34.6802 -15.6148 -15.6148 -14.1710 -14.1710 -14.1663 -14.1663 1.6697 1.6697 7.5941 7.5941 7.6169 7.6169 8.7830 8.7830 10.1898 10.1898 10.2147 10.2147 12.5682 12.5682 k = 0.1507 0.1507 0.1507 ( 1460 PWs) bands (ev): -34.6796 -34.6796 -15.6172 -15.6172 -14.1741 -14.1741 -14.1692 -14.1692 1.7351 1.7351 7.5788 7.5788 7.6028 7.6028 8.6956 8.6956 10.1413 10.1413 10.1660 10.1660 12.6337 12.6337 k = 0.1575 0.1575 0.1575 ( 1466 PWs) bands (ev): -34.6789 -34.6789 -15.6198 -15.6198 -14.1773 -14.1773 -14.1722 -14.1722 1.8027 1.8027 7.5621 7.5621 7.5872 7.5872 8.6128 8.6128 10.0941 10.0941 10.1189 10.1189 12.6993 12.6993 k = 0.1644 0.1644 0.1644 ( 1466 PWs) bands (ev): -34.6783 -34.6783 -15.6224 -15.6224 -14.1806 -14.1806 -14.1752 -14.1752 1.8724 1.8724 7.5440 7.5440 7.5700 7.5700 8.5347 8.5347 10.0486 10.0486 10.0736 10.0736 12.7649 12.7649 k = 0.1712 0.1712 0.1712 ( 1466 PWs) bands (ev): -34.6776 -34.6776 -15.6250 -15.6250 -14.1840 -14.1840 -14.1783 -14.1783 1.9439 1.9439 7.5243 7.5243 7.5511 7.5511 8.4616 8.4616 10.0052 10.0052 10.0307 10.0307 12.8302 12.8302 k = 0.1781 0.1781 0.1781 ( 1466 PWs) bands (ev): -34.6769 -34.6769 -15.6277 -15.6277 -14.1873 -14.1873 -14.1815 -14.1815 2.0171 2.0171 7.5029 7.5029 7.5303 7.5303 8.3935 8.3935 9.9641 9.9641 9.9903 9.9903 12.8951 12.8951 k = 0.1849 0.1849 0.1849 ( 1466 PWs) bands (ev): -34.6762 -34.6762 -15.6304 -15.6304 -14.1908 -14.1908 -14.1847 -14.1847 2.0920 2.0920 7.4796 7.4796 7.5076 7.5076 8.3308 8.3308 9.9257 9.9257 9.9530 9.9530 12.9349 12.9349 k = 0.1918 0.1918 0.1918 ( 1478 PWs) bands (ev): -34.6755 -34.6755 -15.6332 -15.6332 -14.1942 -14.1942 -14.1880 -14.1880 2.1683 2.1683 7.4544 7.4544 7.4827 7.4827 8.2734 8.2734 9.8905 9.8905 9.9189 9.9189 12.9345 12.9345 k = 0.1986 0.1986 0.1986 ( 1478 PWs) bands (ev): -34.6748 -34.6748 -15.6360 -15.6360 -14.1977 -14.1977 -14.1913 -14.1913 2.2459 2.2459 7.4273 7.4273 7.4556 7.4556 8.2216 8.2216 9.8585 9.8585 9.8885 9.8885 12.9243 12.9243 k = 0.2055 0.2055 0.2055 ( 1475 PWs) bands (ev): -34.6740 -34.6740 -15.6388 -15.6388 -14.2012 -14.2012 -14.1947 -14.1947 2.3247 2.3247 7.3980 7.3980 7.4263 7.4263 8.1754 8.1754 9.8302 9.8302 9.8619 9.8619 12.9029 12.9029 k = 0.2123 0.2123 0.2123 ( 1469 PWs) bands (ev): -34.6732 -34.6732 -15.6417 -15.6417 -14.2047 -14.2047 -14.1981 -14.1981 2.4045 2.4045 7.3667 7.3667 7.3947 7.3947 8.1351 8.1351 9.8058 9.8058 9.8394 9.8394 12.8684 12.8684 k = 0.2192 0.2192 0.2192 ( 1469 PWs) bands (ev): -34.6724 -34.6724 -15.6445 -15.6445 -14.2082 -14.2082 -14.2015 -14.2015 2.4851 2.4851 7.3332 7.3332 7.3608 7.3608 8.1007 8.1007 9.7854 9.7854 9.8212 9.8212 12.8191 12.8191 k = 0.2260 0.2260 0.2260 ( 1469 PWs) bands (ev): -34.6717 -34.6717 -15.6474 -15.6474 -14.2117 -14.2117 -14.2050 -14.2050 2.5664 2.5664 7.2977 7.2977 7.3246 7.3246 8.0723 8.0723 9.7691 9.7691 9.8073 9.8073 12.7538 12.7538 k = 0.2329 0.2329 0.2329 ( 1469 PWs) bands (ev): -34.6709 -34.6709 -15.6502 -15.6502 -14.2151 -14.2151 -14.2084 -14.2084 2.6483 2.6483 7.2601 7.2601 7.2863 7.2863 8.0501 8.0501 9.7572 9.7572 9.7979 9.7979 12.6718 12.6718 k = 0.2397 0.2397 0.2397 ( 1469 PWs) bands (ev): -34.6701 -34.6701 -15.6531 -15.6531 -14.2186 -14.2186 -14.2119 -14.2119 2.7305 2.7305 7.2206 7.2206 7.2460 7.2460 8.0340 8.0340 9.7496 9.7496 9.7930 9.7930 12.5732 12.5732 k = 0.2466 0.2466 0.2466 ( 1469 PWs) bands (ev): -34.6693 -34.6693 -15.6560 -15.6560 -14.2220 -14.2220 -14.2153 -14.2153 2.8130 2.8130 7.1793 7.1793 7.2037 7.2037 8.0241 8.0241 9.7463 9.7463 9.7927 9.7927 12.4589 12.4589 k = 0.2534 0.2534 0.2534 ( 1463 PWs) bands (ev): -34.6685 -34.6685 -15.6588 -15.6588 -14.2254 -14.2254 -14.2188 -14.2188 2.8955 2.8955 7.1364 7.1364 7.1598 7.1598 8.0204 8.0204 9.7475 9.7475 9.7968 9.7968 12.3306 12.3306 k = 0.2603 0.2603 0.2603 ( 1457 PWs) bands (ev): -34.6677 -34.6677 -15.6616 -15.6616 -14.2288 -14.2288 -14.2222 -14.2222 2.9781 2.9781 7.0920 7.0920 7.1142 7.1142 8.0228 8.0228 9.7529 9.7529 9.8053 9.8053 12.1905 12.1905 k = 0.2671 0.2671 0.2671 ( 1457 PWs) bands (ev): -34.6669 -34.6669 -15.6644 -15.6644 -14.2321 -14.2321 -14.2256 -14.2256 3.0606 3.0606 7.0463 7.0463 7.0674 7.0674 8.0313 8.0313 9.7625 9.7625 9.8182 9.8182 12.0407 12.0407 k = 0.2740 0.2740 0.2740 ( 1463 PWs) bands (ev): -34.6662 -34.6662 -15.6672 -15.6672 -14.2354 -14.2354 -14.2290 -14.2290 3.1429 3.1429 6.9996 6.9996 7.0194 7.0194 8.0457 8.0457 9.7762 9.7762 9.8352 9.8352 11.8836 11.8836 k = 0.2808 0.2808 0.2808 ( 1460 PWs) bands (ev): -34.6654 -34.6654 -15.6699 -15.6699 -14.2386 -14.2386 -14.2324 -14.2324 3.2249 3.2249 6.9519 6.9519 6.9705 6.9705 8.0657 8.0657 9.7939 9.7939 9.8562 9.8562 11.7212 11.7212 k = 0.2877 0.2877 0.2877 ( 1469 PWs) bands (ev): -34.6647 -34.6647 -15.6726 -15.6726 -14.2417 -14.2417 -14.2357 -14.2357 3.3066 3.3066 6.9037 6.9037 6.9210 6.9210 8.0911 8.0911 9.8155 9.8155 9.8812 9.8812 11.5555 11.5555 k = 0.2945 0.2945 0.2945 ( 1469 PWs) bands (ev): -34.6639 -34.6639 -15.6753 -15.6753 -14.2448 -14.2448 -14.2390 -14.2390 3.3879 3.3879 6.8550 6.8550 6.8711 6.8711 8.1213 8.1213 9.8407 9.8407 9.9099 9.9099 11.3884 11.3884 k = 0.3014 0.3014 0.3014 ( 1469 PWs) bands (ev): -34.6632 -34.6632 -15.6779 -15.6779 -14.2478 -14.2478 -14.2422 -14.2422 3.4688 3.4688 6.8061 6.8061 6.8209 6.8209 8.1558 8.1558 9.8694 9.8694 9.9422 9.9422 11.2216 11.2216 k = 0.3082 0.3082 0.3082 ( 1469 PWs) bands (ev): -34.6625 -34.6625 -15.6804 -15.6804 -14.2508 -14.2508 -14.2454 -14.2454 3.5494 3.5494 6.7571 6.7571 6.7708 6.7708 8.1937 8.1937 9.9015 9.9015 9.9779 9.9779 11.0566 11.0566 k = 0.3151 0.3151 0.3151 ( 1469 PWs) bands (ev): -34.6617 -34.6617 -15.6829 -15.6829 -14.2537 -14.2537 -14.2485 -14.2485 3.6296 3.6296 6.7084 6.7084 6.7209 6.7209 8.2340 8.2340 9.9368 9.9368 10.0168 10.0168 10.8954 10.8954 k = 0.3219 0.3219 0.3219 ( 1463 PWs) bands (ev): -34.6610 -34.6610 -15.6854 -15.6854 -14.2565 -14.2565 -14.2515 -14.2515 3.7096 3.7096 6.6600 6.6600 6.6714 6.6714 8.2753 8.2753 9.9749 9.9749 10.0588 10.0588 10.7398 10.7398 k = 0.3288 0.3288 0.3288 ( 1463 PWs) bands (ev): -34.6603 -34.6603 -15.6878 -15.6878 -14.2592 -14.2592 -14.2545 -14.2545 3.7894 3.7894 6.6122 6.6122 6.6224 6.6224 8.3157 8.3157 10.0156 10.0156 10.1037 10.1037 10.5923 10.5923 k = 0.3356 0.3356 0.3356 ( 1463 PWs) bands (ev): -34.6596 -34.6596 -15.6901 -15.6901 -14.2618 -14.2618 -14.2574 -14.2574 3.8691 3.8691 6.5651 6.5651 6.5743 6.5743 8.3527 8.3527 10.0582 10.0582 10.1514 10.1514 10.4558 10.4558 k = 0.3425 0.3425 0.3425 ( 1463 PWs) bands (ev): -34.6590 -34.6590 -15.6923 -15.6923 -14.2644 -14.2644 -14.2602 -14.2602 3.9488 3.9488 6.5190 6.5190 6.5271 6.5271 8.3833 8.3833 10.1012 10.1012 10.2015 10.2015 10.3351 10.3351 k = 0.3493 0.3493 0.3493 ( 1466 PWs) bands (ev): -34.6584 -34.6584 -15.6945 -15.6945 -14.2668 -14.2668 -14.2629 -14.2629 4.0287 4.0287 6.4738 6.4738 6.4809 6.4809 8.4036 8.4036 10.1348 10.1348 10.2434 10.2434 10.2541 10.2541 k = 0.3562 0.3562 0.3562 ( 1466 PWs) bands (ev): -34.6577 -34.6577 -15.6966 -15.6966 -14.2692 -14.2692 -14.2656 -14.2656 4.1088 4.1088 6.4298 6.4298 6.4360 6.4360 8.4095 8.4095 10.1115 10.1115 10.2322 10.2322 10.3089 10.3089 k = 0.3630 0.3630 0.3630 ( 1466 PWs) bands (ev): -34.6571 -34.6571 -15.6986 -15.6986 -14.2715 -14.2715 -14.2681 -14.2681 4.1893 4.1893 6.3872 6.3872 6.3925 6.3925 8.3970 8.3970 10.0612 10.0612 10.2752 10.2752 10.3656 10.3656 k = 0.3699 0.3699 0.3699 ( 1466 PWs) bands (ev): -34.6566 -34.6566 -15.7006 -15.7006 -14.2736 -14.2736 -14.2706 -14.2706 4.2704 4.2704 6.3460 6.3460 6.3504 6.3504 8.3635 8.3635 10.0308 10.0308 10.3277 10.3277 10.4242 10.4242 k = 0.3767 0.3767 0.3767 ( 1469 PWs) bands (ev): -34.6560 -34.6560 -15.7024 -15.7024 -14.2757 -14.2757 -14.2729 -14.2729 4.3522 4.3522 6.3063 6.3063 6.3099 6.3099 8.3082 8.3082 10.0265 10.0265 10.3836 10.3836 10.4844 10.4844 k = 0.3836 0.3836 0.3836 ( 1466 PWs) bands (ev): -34.6555 -34.6555 -15.7042 -15.7042 -14.2777 -14.2777 -14.2751 -14.2751 4.4348 4.4348 6.2682 6.2682 6.2711 6.2711 8.2328 8.2328 10.0473 10.0473 10.4418 10.4418 10.5460 10.5460 k = 0.3904 0.3904 0.3904 ( 1466 PWs) bands (ev): -34.6550 -34.6550 -15.7059 -15.7059 -14.2796 -14.2796 -14.2773 -14.2773 4.5185 4.5185 6.2319 6.2319 6.2341 6.2341 8.1405 8.1405 10.0899 10.0899 10.5016 10.5016 10.6086 10.6086 k = 0.3973 0.3973 0.3973 ( 1478 PWs) bands (ev): -34.6546 -34.6546 -15.7075 -15.7075 -14.2813 -14.2813 -14.2793 -14.2793 4.6033 4.6033 6.1974 6.1974 6.1989 6.1989 8.0349 8.0349 10.1500 10.1500 10.5628 10.5628 10.6722 10.6722 k = 0.4041 0.4041 0.4041 ( 1472 PWs) bands (ev): -34.6541 -34.6541 -15.7090 -15.7090 -14.2830 -14.2830 -14.2812 -14.2812 4.6894 4.6894 6.1648 6.1648 6.1656 6.1656 7.9196 7.9196 10.2236 10.2236 10.6251 10.6251 10.7363 10.7363 k = 0.4110 0.4110 0.4110 ( 1472 PWs) bands (ev): -34.6537 -34.6537 -15.7104 -15.7104 -14.2845 -14.2845 -14.2830 -14.2830 4.7769 4.7769 6.1341 6.1341 6.1344 6.1344 7.7974 7.7974 10.3068 10.3068 10.6883 10.6883 10.8006 10.8006 k = 0.4178 0.4178 0.4178 ( 1472 PWs) bands (ev): -34.6533 -34.6533 -15.7117 -15.7117 -14.2860 -14.2860 -14.2846 -14.2846 4.8660 4.8660 6.1053 6.1053 6.1055 6.1055 7.6707 7.6707 10.3963 10.3963 10.7524 10.7524 10.8648 10.8648 k = 0.4247 0.4247 0.4247 ( 1472 PWs) bands (ev): -34.6529 -34.6529 -15.7129 -15.7129 -14.2873 -14.2873 -14.2862 -14.2862 4.9566 4.9566 6.0783 6.0783 6.0790 6.0790 7.5412 7.5412 10.4891 10.4891 10.8170 10.8170 10.9283 10.9283 k = 0.4315 0.4315 0.4315 ( 1472 PWs) bands (ev): -34.6526 -34.6526 -15.7140 -15.7140 -14.2885 -14.2885 -14.2876 -14.2876 5.0489 5.0489 6.0534 6.0534 6.0546 6.0546 7.4104 7.4104 10.5824 10.5824 10.8823 10.8823 10.9908 10.9908 k = 0.4384 0.4384 0.4384 ( 1472 PWs) bands (ev): -34.6523 -34.6523 -15.7150 -15.7150 -14.2896 -14.2896 -14.2888 -14.2888 5.1430 5.1430 6.0308 6.0308 6.0324 6.0324 7.2792 7.2792 10.6733 10.6733 10.9482 10.9482 11.0515 11.0515 k = 0.4452 0.4452 0.4452 ( 1472 PWs) bands (ev): -34.6520 -34.6520 -15.7159 -15.7159 -14.2906 -14.2906 -14.2900 -14.2900 5.2387 5.2387 6.0105 6.0105 6.0125 6.0125 7.1486 7.1486 10.7591 10.7591 11.0145 11.0145 11.1097 11.1097 k = 0.4521 0.4521 0.4521 ( 1466 PWs) bands (ev): -34.6517 -34.6517 -15.7167 -15.7167 -14.2915 -14.2915 -14.2910 -14.2910 5.3360 5.3360 5.9925 5.9925 5.9948 5.9948 7.0193 7.0193 10.8376 10.8376 11.0809 11.0809 11.1648 11.1648 k = 0.4589 0.4589 0.4589 ( 1472 PWs) bands (ev): -34.6515 -34.6515 -15.7174 -15.7174 -14.2923 -14.2923 -14.2919 -14.2919 5.4348 5.4348 5.9768 5.9768 5.9794 5.9794 6.8920 6.8920 10.9068 10.9068 11.1460 11.1460 11.2157 11.2157 k = 0.4658 0.4658 0.4658 ( 1472 PWs) bands (ev): -34.6514 -34.6514 -15.7180 -15.7180 -14.2929 -14.2929 -14.2927 -14.2927 5.5346 5.5346 5.9635 5.9635 5.9663 5.9663 6.7674 6.7674 10.9658 10.9658 11.2080 11.2080 11.2616 11.2616 k = 0.4726 0.4726 0.4726 ( 1472 PWs) bands (ev): -34.6512 -34.6512 -15.7185 -15.7185 -14.2934 -14.2934 -14.2933 -14.2933 5.6347 5.6347 5.9526 5.9526 5.9556 5.9556 6.6468 6.6468 11.0141 11.0141 11.2640 11.2640 11.3012 11.3012 k = 0.4795 0.4795 0.4795 ( 1472 PWs) bands (ev): -34.6511 -34.6511 -15.7189 -15.7189 -14.2938 -14.2938 -14.2938 -14.2938 5.7332 5.7332 5.9441 5.9441 5.9472 5.9472 6.5320 6.5320 11.0518 11.0518 11.3113 11.3113 11.3335 11.3335 k = 0.4863 0.4863 0.4863 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7192 -15.7192 -14.2941 -14.2941 -14.2941 -14.2941 5.8260 5.8260 5.9380 5.9380 5.9412 5.9412 6.4275 6.4275 11.0789 11.0789 11.3472 11.3472 11.3575 11.3575 k = 0.4932 0.4932 0.4932 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7193 -15.7193 -14.2943 -14.2943 -14.2943 -14.2943 5.9019 5.9019 5.9343 5.9343 5.9377 5.9377 6.3444 6.3444 11.0951 11.0951 11.3696 11.3696 11.3722 11.3722 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7194 -15.7194 -14.2944 -14.2944 -14.2944 -14.2944 5.9331 5.9331 5.9331 5.9331 5.9380 5.9380 6.3093 6.3093 11.1006 11.1006 11.3772 11.3772 11.3772 11.3772 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7194 -15.7194 -14.2944 -14.2944 -14.2944 -14.2944 5.9331 5.9331 5.9331 5.9331 5.9380 5.9380 6.3093 6.3093 11.1006 11.1006 11.3772 11.3772 11.3772 11.3772 k = 0.4917 0.5000 0.4917 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7193 -15.7193 -14.2944 -14.2944 -14.2943 -14.2943 5.9024 5.9024 5.9343 5.9343 5.9377 5.9377 6.3440 6.3440 11.0952 11.0952 11.3685 11.3685 11.3735 11.3735 k = 0.4833 0.5000 0.4833 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7192 -15.7192 -14.2943 -14.2943 -14.2939 -14.2939 5.8274 5.8274 5.9377 5.9377 5.9411 5.9411 6.4262 6.4262 11.0788 11.0788 11.3431 11.3431 11.3628 11.3628 k = 0.4750 0.5000 0.4750 ( 1472 PWs) bands (ev): -34.6511 -34.6511 -15.7189 -15.7189 -14.2943 -14.2943 -14.2933 -14.2933 5.7355 5.7355 5.9434 5.9434 5.9471 5.9471 6.5300 6.5300 11.0507 11.0507 11.3028 11.3028 11.3460 11.3460 k = 0.4667 0.5000 0.4667 ( 1472 PWs) bands (ev): -34.6512 -34.6512 -15.7185 -15.7185 -14.2942 -14.2942 -14.2925 -14.2925 5.6381 5.6381 5.9510 5.9510 5.9555 5.9555 6.6442 6.6442 11.0100 11.0100 11.2505 11.2505 11.3247 11.3247 k = 0.4583 0.5000 0.4583 ( 1472 PWs) bands (ev): -34.6514 -34.6514 -15.7181 -15.7181 -14.2941 -14.2941 -14.2915 -14.2915 5.5392 5.5392 5.9605 5.9605 5.9665 5.9665 6.7644 6.7644 10.9561 10.9561 11.1894 11.1894 11.3003 11.3003 k = 0.4500 0.5000 0.4500 ( 1472 PWs) bands (ev): -34.6515 -34.6515 -15.7175 -15.7175 -14.2940 -14.2940 -14.2903 -14.2903 5.4407 5.4407 5.9718 5.9718 5.9800 5.9800 6.8889 6.8889 10.8888 10.8888 11.1227 11.1227 11.2736 11.2736 k = 0.4417 0.5000 0.4417 ( 1472 PWs) bands (ev): -34.6517 -34.6517 -15.7168 -15.7168 -14.2938 -14.2938 -14.2888 -14.2888 5.3434 5.3434 5.9845 5.9845 5.9961 5.9961 7.0167 7.0167 10.8092 10.8092 11.0526 11.0526 11.2454 11.2454 k = 0.4333 0.5000 0.4333 ( 1472 PWs) bands (ev): -34.6520 -34.6520 -15.7160 -15.7160 -14.2936 -14.2936 -14.2871 -14.2871 5.2480 5.2480 5.9987 5.9987 6.0147 6.0147 7.1472 7.1472 10.7191 10.7191 10.9806 10.9806 11.2160 11.2160 k = 0.4250 0.5000 0.4250 ( 1468 PWs) bands (ev): -34.6522 -34.6522 -15.7151 -15.7151 -14.2934 -14.2934 -14.2852 -14.2852 5.1545 5.1545 6.0139 6.0139 6.0358 6.0358 7.2801 7.2801 10.6212 10.6212 10.9074 10.9074 11.1854 11.1854 k = 0.4167 0.5000 0.4167 ( 1460 PWs) bands (ev): -34.6525 -34.6525 -15.7142 -15.7142 -14.2932 -14.2932 -14.2831 -14.2831 5.0632 5.0632 6.0299 6.0299 6.0594 6.0594 7.4150 7.4150 10.5180 10.5180 10.8332 10.8332 11.1538 11.1538 k = 0.4083 0.5000 0.4083 ( 1464 PWs) bands (ev): -34.6528 -34.6528 -15.7131 -15.7131 -14.2930 -14.2930 -14.2808 -14.2808 4.9742 4.9742 6.0465 6.0465 6.0854 6.0854 7.5517 7.5517 10.4118 10.4118 10.7583 10.7583 11.1214 11.1214 k = 0.4000 0.5000 0.4000 ( 1464 PWs) bands (ev): -34.6532 -34.6532 -15.7119 -15.7119 -14.2927 -14.2927 -14.2783 -14.2783 4.8876 4.8876 6.0631 6.0631 6.1139 6.1139 7.6899 7.6899 10.3048 10.3048 10.6829 10.6829 11.0881 11.0881 k = 0.3917 0.5000 0.3917 ( 1476 PWs) bands (ev): -34.6536 -34.6536 -15.7107 -15.7107 -14.2924 -14.2924 -14.2756 -14.2756 4.8034 4.8034 6.0793 6.0793 6.1448 6.1448 7.8294 7.8294 10.1986 10.1986 10.6073 10.6073 11.0544 11.0544 k = 0.3833 0.5000 0.3833 ( 1476 PWs) bands (ev): -34.6540 -34.6540 -15.7094 -15.7094 -14.2921 -14.2921 -14.2727 -14.2727 4.7217 4.7217 6.0946 6.0946 6.1781 6.1781 7.9698 7.9698 10.0949 10.0949 10.5317 10.5317 11.0205 11.0205 k = 0.3750 0.5000 0.3750 ( 1472 PWs) bands (ev): -34.6544 -34.6544 -15.7080 -15.7080 -14.2917 -14.2917 -14.2696 -14.2696 4.6424 4.6424 6.1085 6.1085 6.2139 6.2139 8.1107 8.1107 9.9950 9.9950 10.4564 10.4564 10.9868 10.9868 k = 0.3667 0.5000 0.3667 ( 1472 PWs) bands (ev): -34.6549 -34.6549 -15.7065 -15.7065 -14.2913 -14.2913 -14.2664 -14.2664 4.5656 4.5656 6.1203 6.1203 6.2520 6.2520 8.2517 8.2517 9.9003 9.9003 10.3815 10.3815 10.9539 10.9539 k = 0.3583 0.5000 0.3583 ( 1484 PWs) bands (ev): -34.6554 -34.6554 -15.7050 -15.7050 -14.2910 -14.2910 -14.2629 -14.2629 4.4913 4.4913 6.1295 6.1295 6.2925 6.2925 8.3922 8.3922 9.8119 9.8119 10.3073 10.3073 10.9223 10.9223 k = 0.3500 0.5000 0.3500 ( 1484 PWs) bands (ev): -34.6559 -34.6559 -15.7034 -15.7034 -14.2905 -14.2905 -14.2594 -14.2594 4.4195 4.4195 6.1353 6.1353 6.3353 6.3353 8.5316 8.5316 9.7310 9.7310 10.2339 10.2339 10.8927 10.8927 k = 0.3417 0.5000 0.3417 ( 1480 PWs) bands (ev): -34.6564 -34.6564 -15.7017 -15.7017 -14.2901 -14.2901 -14.2556 -14.2556 4.3501 4.3501 6.1371 6.1371 6.3805 6.3805 8.6690 8.6690 9.6586 9.6586 10.1616 10.1616 10.8662 10.8662 k = 0.3333 0.5000 0.3333 ( 1478 PWs) bands (ev): -34.6569 -34.6569 -15.7000 -15.7000 -14.2896 -14.2896 -14.2518 -14.2518 4.2832 4.2832 6.1343 6.1343 6.4280 6.4280 8.8032 8.8032 9.5957 9.5957 10.0903 10.0903 10.8439 10.8439 k = 0.3250 0.5000 0.3250 ( 1480 PWs) bands (ev): -34.6575 -34.6575 -15.6982 -15.6982 -14.2891 -14.2891 -14.2478 -14.2478 4.2187 4.2187 6.1263 6.1263 6.4777 6.4777 8.9328 8.9328 9.5431 9.5431 10.0204 10.0204 10.8272 10.8272 k = 0.3167 0.5000 0.3167 ( 1476 PWs) bands (ev): -34.6580 -34.6580 -15.6964 -15.6964 -14.2886 -14.2886 -14.2436 -14.2436 4.1567 4.1567 6.1127 6.1127 6.5297 6.5297 9.0559 9.0559 9.5015 9.5015 9.9519 9.9519 10.8181 10.8181 k = 0.3083 0.5000 0.3083 ( 1476 PWs) bands (ev): -34.6586 -34.6586 -15.6945 -15.6945 -14.2881 -14.2881 -14.2394 -14.2394 4.0971 4.0971 6.0930 6.0930 6.5839 6.5839 9.1703 9.1703 9.4715 9.4715 9.8849 9.8849 10.8186 10.8186 k = 0.3000 0.5000 0.3000 ( 1480 PWs) bands (ev): -34.6592 -34.6592 -15.6926 -15.6926 -14.2875 -14.2875 -14.2351 -14.2351 4.0398 4.0398 6.0672 6.0672 6.6404 6.6404 9.2731 9.2731 9.4537 9.4537 9.8196 9.8196 10.8314 10.8314 k = 0.2917 0.5000 0.2917 ( 1476 PWs) bands (ev): -34.6598 -34.6598 -15.6907 -15.6907 -14.2869 -14.2869 -14.2306 -14.2306 3.9849 3.9849 6.0352 6.0352 6.6989 6.6989 9.3606 9.3606 9.4493 9.4493 9.7563 9.7563 10.8590 10.8590 k = 0.2833 0.5000 0.2833 ( 1476 PWs) bands (ev): -34.6604 -34.6604 -15.6887 -15.6887 -14.2863 -14.2863 -14.2261 -14.2261 3.9323 3.9323 5.9971 5.9971 6.7596 6.7596 9.4230 9.4230 9.4651 9.4651 9.6957 9.6957 10.9036 10.9036 k = 0.2750 0.5000 0.2750 ( 1472 PWs) bands (ev): -34.6610 -34.6610 -15.6868 -15.6868 -14.2857 -14.2857 -14.2215 -14.2215 3.8820 3.8820 5.9533 5.9533 6.8223 6.8223 9.4529 9.4529 9.5054 9.5054 9.6392 9.6392 10.9665 10.9665 k = 0.2667 0.5000 0.2667 ( 1472 PWs) bands (ev): -34.6616 -34.6616 -15.6848 -15.6848 -14.2851 -14.2851 -14.2169 -14.2169 3.8340 3.8340 5.9043 5.9043 6.8870 6.8870 9.4747 9.4747 9.5379 9.5379 9.5945 9.5945 11.0478 11.0478 k = 0.2583 0.5000 0.2583 ( 1472 PWs) bands (ev): -34.6623 -34.6623 -15.6828 -15.6828 -14.2844 -14.2844 -14.2122 -14.2122 3.7881 3.7881 5.8505 5.8505 6.9536 6.9536 9.4744 9.4744 9.5546 9.5546 9.5842 9.5842 11.1463 11.1463 k = 0.2500 0.5000 0.2500 ( 1472 PWs) bands (ev): -34.6629 -34.6629 -15.6808 -15.6808 -14.2837 -14.2837 -14.2075 -14.2075 3.7444 3.7444 5.7926 5.7926 7.0222 7.0222 9.4364 9.4364 9.5829 9.5829 9.5980 9.5980 11.2599 11.2599 k = 0.2417 0.5000 0.2417 ( 1472 PWs) bands (ev): -34.6635 -34.6635 -15.6788 -15.6788 -14.2830 -14.2830 -14.2028 -14.2028 3.7029 3.7029 5.7313 5.7313 7.0926 7.0926 9.3876 9.3876 9.5846 9.5846 9.6488 9.6488 11.3860 11.3860 k = 0.2333 0.5000 0.2333 ( 1480 PWs) bands (ev): -34.6642 -34.6642 -15.6768 -15.6768 -14.2823 -14.2823 -14.1980 -14.1980 3.6634 3.6634 5.6672 5.6672 7.1647 7.1647 9.3375 9.3375 9.5752 9.5752 9.7133 9.7133 11.5224 11.5224 k = 0.2250 0.5000 0.2250 ( 1476 PWs) bands (ev): -34.6648 -34.6648 -15.6749 -15.6749 -14.2816 -14.2816 -14.1933 -14.1933 3.6260 3.6260 5.6010 5.6010 7.2384 7.2384 9.2881 9.2881 9.5591 9.5591 9.7866 9.7866 11.6668 11.6668 k = 0.2167 0.5000 0.2167 ( 1472 PWs) bands (ev): -34.6654 -34.6654 -15.6729 -15.6729 -14.2809 -14.2809 -14.1886 -14.1886 3.5905 3.5905 5.5333 5.5333 7.3137 7.3137 9.2400 9.2400 9.5380 9.5380 9.8673 9.8673 11.8175 11.8175 k = 0.2083 0.5000 0.2083 ( 1480 PWs) bands (ev): -34.6660 -34.6660 -15.6710 -15.6710 -14.2802 -14.2802 -14.1839 -14.1839 3.5570 3.5570 5.4646 5.4646 7.3905 7.3905 9.1934 9.1934 9.5131 9.5131 9.9545 9.9545 11.9731 11.9731 k = 0.2000 0.5000 0.2000 ( 1472 PWs) bands (ev): -34.6666 -34.6666 -15.6691 -15.6691 -14.2795 -14.2795 -14.1793 -14.1793 3.5254 3.5254 5.3956 5.3956 7.4685 7.4685 9.1485 9.1485 9.4855 9.4855 10.0473 10.0473 12.1322 12.1322 k = 0.1917 0.5000 0.1917 ( 1472 PWs) bands (ev): -34.6672 -34.6672 -15.6673 -15.6673 -14.2787 -14.2787 -14.1747 -14.1747 3.4956 3.4956 5.3268 5.3268 7.5478 7.5478 9.1054 9.1054 9.4561 9.4561 10.1450 10.1450 12.2940 12.2940 k = 0.1833 0.5000 0.1833 ( 1472 PWs) bands (ev): -34.6678 -34.6678 -15.6655 -15.6655 -14.2780 -14.2780 -14.1702 -14.1702 3.4676 3.4676 5.2584 5.2584 7.6281 7.6281 9.0640 9.0640 9.4254 9.4254 10.2469 10.2469 12.4575 12.4575 k = 0.1750 0.5000 0.1750 ( 1472 PWs) bands (ev): -34.6683 -34.6683 -15.6637 -15.6637 -14.2773 -14.2773 -14.1658 -14.1658 3.4414 3.4414 5.1911 5.1911 7.7093 7.7093 9.0244 9.0244 9.3941 9.3941 10.3522 10.3522 12.6218 12.6218 k = 0.1667 0.5000 0.1667 ( 1472 PWs) bands (ev): -34.6689 -34.6689 -15.6620 -15.6620 -14.2766 -14.2766 -14.1615 -14.1615 3.4168 3.4168 5.1251 5.1251 7.7912 7.7912 8.9867 8.9867 9.3625 9.3625 10.4602 10.4602 12.7854 12.7854 k = 0.1583 0.5000 0.1583 ( 1462 PWs) bands (ev): -34.6694 -34.6694 -15.6603 -15.6603 -14.2759 -14.2759 -14.1573 -14.1573 3.3939 3.3939 5.0607 5.0607 7.8735 7.8735 8.9509 8.9509 9.3310 9.3310 10.5702 10.5702 12.9313 12.9313 k = 0.1500 0.5000 0.1500 ( 1462 PWs) bands (ev): -34.6699 -34.6699 -15.6587 -15.6587 -14.2752 -14.2752 -14.1532 -14.1532 3.3725 3.3725 4.9983 4.9983 7.9561 7.9561 8.9169 8.9169 9.2999 9.2999 10.6814 10.6814 12.9461 12.9461 k = 0.1417 0.5000 0.1417 ( 1458 PWs) bands (ev): -34.6703 -34.6703 -15.6572 -15.6572 -14.2745 -14.2745 -14.1493 -14.1493 3.3527 3.3527 4.9382 4.9382 8.0386 8.0386 8.8847 8.8847 9.2695 9.2695 10.7931 10.7931 12.9381 12.9381 k = 0.1333 0.5000 0.1333 ( 1466 PWs) bands (ev): -34.6709 -34.6709 -15.6557 -15.6557 -14.2738 -14.2738 -14.1455 -14.1455 3.3343 3.3343 4.8804 4.8804 8.1208 8.1208 8.8544 8.8544 9.2400 9.2400 10.9044 10.9044 12.9294 12.9294 k = 0.1250 0.5000 0.1250 ( 1460 PWs) bands (ev): -34.6713 -34.6713 -15.6543 -15.6543 -14.2732 -14.2732 -14.1419 -14.1419 3.3174 3.3174 4.8253 4.8253 8.2023 8.2023 8.8260 8.8260 9.2115 9.2115 11.0146 11.0146 12.9212 12.9212 k = 0.1167 0.5000 0.1167 ( 1466 PWs) bands (ev): -34.6718 -34.6718 -15.6530 -15.6530 -14.2726 -14.2726 -14.1384 -14.1384 3.3018 3.3018 4.7730 4.7730 8.2828 8.2828 8.7994 8.7994 9.1843 9.1843 11.1227 11.1227 12.9136 12.9136 k = 0.1083 0.5000 0.1083 ( 1462 PWs) bands (ev): -34.6722 -34.6722 -15.6517 -15.6517 -14.2720 -14.2720 -14.1352 -14.1352 3.2875 3.2875 4.7237 4.7237 8.3617 8.3617 8.7747 8.7747 9.1584 9.1584 11.2279 11.2279 12.9069 12.9069 k = 0.1000 0.5000 0.1000 ( 1462 PWs) bands (ev): -34.6725 -34.6725 -15.6506 -15.6506 -14.2714 -14.2714 -14.1321 -14.1321 3.2746 3.2746 4.6776 4.6776 8.4386 8.4386 8.7519 8.7519 9.1340 9.1340 11.3294 11.3294 12.9011 12.9011 k = 0.0917 0.5000 0.0917 ( 1462 PWs) bands (ev): -34.6729 -34.6729 -15.6495 -15.6495 -14.2709 -14.2709 -14.1292 -14.1292 3.2628 3.2628 4.6347 4.6347 8.5130 8.5130 8.7311 8.7311 9.1112 9.1112 11.4261 11.4261 12.8963 12.8963 k = 0.0833 0.5000 0.0833 ( 1458 PWs) bands (ev): -34.6732 -34.6732 -15.6485 -15.6485 -14.2704 -14.2704 -14.1266 -14.1266 3.2522 3.2522 4.5952 4.5952 8.5840 8.5840 8.7123 8.7123 9.0901 9.0901 11.5172 11.5172 12.8924 12.8924 k = 0.0750 0.5000 0.0750 ( 1462 PWs) bands (ev): -34.6735 -34.6735 -15.6476 -15.6476 -14.2700 -14.2700 -14.1242 -14.1242 3.2428 3.2428 4.5592 4.5592 8.6499 8.6499 8.6968 8.6968 9.0708 9.0708 11.6018 11.6018 12.8895 12.8895 k = 0.0667 0.5000 0.0667 ( 1460 PWs) bands (ev): -34.6738 -34.6738 -15.6467 -15.6467 -14.2696 -14.2696 -14.1220 -14.1220 3.2344 3.2344 4.5268 4.5268 8.6754 8.6754 8.7192 8.7192 9.0533 9.0533 11.6792 11.6792 12.8875 12.8875 k = 0.0583 0.5000 0.0583 ( 1460 PWs) bands (ev): -34.6740 -34.6740 -15.6460 -15.6460 -14.2692 -14.2692 -14.1200 -14.1200 3.2271 3.2271 4.4980 4.4980 8.6636 8.6636 8.7755 8.7755 9.0379 9.0379 11.7487 11.7487 12.8864 12.8864 k = 0.0500 0.5000 0.0500 ( 1460 PWs) bands (ev): -34.6742 -34.6742 -15.6454 -15.6454 -14.2689 -14.2689 -14.1183 -14.1183 3.2209 3.2209 4.4729 4.4729 8.6522 8.6522 8.8275 8.8275 9.0245 9.0245 11.8097 11.8097 12.8860 12.8860 k = 0.0417 0.5000 0.0417 ( 1456 PWs) bands (ev): -34.6744 -34.6744 -15.6448 -15.6448 -14.2686 -14.2686 -14.1169 -14.1169 3.2157 3.2157 4.4516 4.4516 8.6423 8.6423 8.8730 8.8730 9.0133 9.0133 11.8618 11.8618 12.8862 12.8862 k = 0.0333 0.5000 0.0333 ( 1452 PWs) bands (ev): -34.6745 -34.6745 -15.6444 -15.6444 -14.2684 -14.2684 -14.1157 -14.1157 3.2114 3.2114 4.4341 4.4341 8.6342 8.6342 8.9110 8.9110 9.0045 9.0045 11.9046 11.9046 12.8868 12.8868 k = 0.0250 0.5000 0.0250 ( 1462 PWs) bands (ev): -34.6747 -34.6747 -15.6441 -15.6441 -14.2682 -14.2682 -14.1148 -14.1148 3.2081 3.2081 4.4204 4.4204 8.6279 8.6279 8.9404 8.9404 8.9986 8.9986 11.9380 11.9380 12.8876 12.8876 k = 0.0167 0.5000 0.0167 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6438 -15.6438 -14.2681 -14.2681 -14.1141 -14.1141 3.2058 3.2058 4.4106 4.4106 8.6234 8.6234 8.9597 8.9597 8.9965 8.9965 11.9619 11.9619 12.8883 12.8883 k = 0.0083 0.5000 0.0083 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6437 -15.6437 -14.2680 -14.2680 -14.1137 -14.1137 3.2044 3.2044 4.4048 4.4048 8.6207 8.6207 8.9685 8.9685 8.9981 8.9981 11.9762 11.9762 12.8888 12.8888 k = 0.0000 0.5000-0.0000 ( 1462 PWs) bands (ev): -34.6748 -34.6748 -15.6436 -15.6436 -14.2680 -14.2680 -14.1136 -14.1136 3.2039 3.2039 4.4028 4.4028 8.6198 8.6198 8.9705 8.9705 8.9996 8.9996 11.9810 11.9810 12.8890 12.8890 k = 0.5000 0.5000-0.0000 ( 1492 PWs) bands (ev): -34.6629 -34.6629 -15.6855 -15.6855 -14.3231 -14.3231 -14.1644 -14.1644 3.6018 3.6018 6.8637 6.8637 6.9561 6.9561 7.5646 7.5646 10.0861 10.0861 10.1192 10.1192 12.8344 12.8344 k = 0.5000 0.5000 0.0119 ( 1492 PWs) bands (ev): -34.6629 -34.6629 -15.6856 -15.6856 -14.3230 -14.3230 -14.1645 -14.1645 3.6032 3.6032 6.8620 6.8620 6.9542 6.9542 7.5677 7.5677 10.0878 10.0878 10.1212 10.1212 12.7012 12.7012 k = 0.5000 0.5000 0.0238 ( 1484 PWs) bands (ev): -34.6628 -34.6628 -15.6857 -15.6857 -14.3229 -14.3229 -14.1651 -14.1651 3.6076 3.6076 6.8570 6.8570 6.9485 6.9485 7.5769 7.5769 10.0929 10.0929 10.1271 10.1271 12.5270 12.5270 k = 0.5000 0.5000 0.0357 ( 1480 PWs) bands (ev): -34.6627 -34.6627 -15.6859 -15.6859 -14.3227 -14.3227 -14.1661 -14.1661 3.6148 3.6148 6.8488 6.8488 6.9392 6.9392 7.5922 7.5922 10.1012 10.1012 10.1369 10.1369 12.3487 12.3487 k = 0.5000 0.5000 0.0476 ( 1480 PWs) bands (ev): -34.6626 -34.6626 -15.6862 -15.6862 -14.3224 -14.3224 -14.1674 -14.1674 3.6249 3.6249 6.8374 6.8374 6.9264 6.9264 7.6135 7.6135 10.1128 10.1128 10.1504 10.1504 12.1684 12.1684 k = 0.5000 0.5000 0.0595 ( 1480 PWs) bands (ev): -34.6624 -34.6624 -15.6865 -15.6865 -14.3221 -14.3221 -14.1691 -14.1691 3.6378 3.6378 6.8230 6.8230 6.9101 6.9101 7.6410 7.6410 10.1276 10.1276 10.1676 10.1676 11.9869 11.9869 k = 0.5000 0.5000 0.0714 ( 1488 PWs) bands (ev): -34.6623 -34.6623 -15.6870 -15.6870 -14.3216 -14.3216 -14.1712 -14.1712 3.6537 3.6537 6.8057 6.8057 6.8906 6.8906 7.6744 7.6744 10.1453 10.1453 10.1882 10.1882 11.8047 11.8047 k = 0.5000 0.5000 0.0833 ( 1488 PWs) bands (ev): -34.6621 -34.6621 -15.6875 -15.6875 -14.3211 -14.3211 -14.1736 -14.1736 3.6724 3.6724 6.7857 6.7857 6.8682 6.8682 7.7139 7.7139 10.1658 10.1658 10.2121 10.2121 11.6220 11.6220 k = 0.5000 0.5000 0.0952 ( 1488 PWs) bands (ev): -34.6619 -34.6619 -15.6881 -15.6881 -14.3206 -14.3206 -14.1764 -14.1764 3.6941 3.6941 6.7632 6.7632 6.8429 6.8429 7.7592 7.7592 10.1891 10.1891 10.2390 10.2390 11.4393 11.4393 k = 0.5000 0.5000 0.1071 ( 1468 PWs) bands (ev): -34.6615 -34.6615 -15.6887 -15.6887 -14.3199 -14.3199 -14.1794 -14.1794 3.7186 3.7186 6.7385 6.7385 6.8152 6.8152 7.8105 7.8105 10.2148 10.2148 10.2687 10.2687 11.2568 11.2568 k = 0.5000 0.5000 0.1190 ( 1468 PWs) bands (ev): -34.6612 -34.6612 -15.6895 -15.6895 -14.3192 -14.3192 -14.1828 -14.1828 3.7459 3.7459 6.7117 6.7117 6.7853 6.7853 7.8675 7.8675 10.2428 10.2428 10.3010 10.3010 11.0747 11.0747 k = 0.5000 0.5000 0.1310 ( 1476 PWs) bands (ev): -34.6609 -34.6609 -15.6903 -15.6903 -14.3185 -14.3185 -14.1864 -14.1864 3.7762 3.7762 6.6831 6.6831 6.7534 6.7534 7.9302 7.9302 10.2730 10.2730 10.3356 10.3356 10.8932 10.8932 k = 0.5000 0.5000 0.1429 ( 1476 PWs) bands (ev): -34.6606 -34.6606 -15.6911 -15.6911 -14.3177 -14.3177 -14.1902 -14.1902 3.8093 3.8093 6.6529 6.6529 6.7198 6.7198 7.9987 7.9987 10.3050 10.3050 10.3722 10.3722 10.7127 10.7127 k = 0.5000 0.5000 0.1548 ( 1460 PWs) bands (ev): -34.6601 -34.6601 -15.6921 -15.6921 -14.3168 -14.3168 -14.1943 -14.1943 3.8452 3.8452 6.6214 6.6214 6.6848 6.6848 8.0726 8.0726 10.3387 10.3387 10.4100 10.4100 10.5338 10.5338 k = 0.5000 0.5000 0.1667 ( 1460 PWs) bands (ev): -34.6598 -34.6598 -15.6931 -15.6931 -14.3159 -14.3159 -14.1986 -14.1986 3.8840 3.8840 6.5887 6.5887 6.6487 6.6487 8.1520 8.1520 10.3523 10.3523 10.3740 10.3740 10.4530 10.4530 k = 0.5000 0.5000 0.1786 ( 1460 PWs) bands (ev): -34.6594 -34.6594 -15.6941 -15.6941 -14.3150 -14.3150 -14.2030 -14.2030 3.9257 3.9257 6.5552 6.5552 6.6117 6.6117 8.2368 8.2368 10.1760 10.1760 10.4105 10.4105 10.4936 10.4936 k = 0.5000 0.5000 0.1905 ( 1468 PWs) bands (ev): -34.6590 -34.6590 -15.6952 -15.6952 -14.3140 -14.3140 -14.2076 -14.2076 3.9702 3.9702 6.5211 6.5211 6.5740 6.5740 8.3267 8.3267 10.0003 10.0003 10.4481 10.4481 10.5362 10.5362 k = 0.5000 0.5000 0.2024 ( 1468 PWs) bands (ev): -34.6586 -34.6586 -15.6963 -15.6963 -14.3130 -14.3130 -14.2123 -14.2123 4.0176 4.0176 6.4865 6.4865 6.5360 6.5360 8.4218 8.4218 9.8258 9.8258 10.4867 10.4867 10.5798 10.5798 k = 0.5000 0.5000 0.2143 ( 1468 PWs) bands (ev): -34.6582 -34.6582 -15.6975 -15.6975 -14.3119 -14.3119 -14.2171 -14.2171 4.0677 4.0677 6.4518 6.4518 6.4979 6.4979 8.5218 8.5218 9.6530 9.6530 10.5260 10.5260 10.6241 10.6241 k = 0.5000 0.5000 0.2262 ( 1460 PWs) bands (ev): -34.6577 -34.6577 -15.6987 -15.6987 -14.3109 -14.3109 -14.2219 -14.2219 4.1208 4.1208 6.4170 6.4170 6.4598 6.4598 8.6266 8.6266 9.4818 9.4818 10.5658 10.5658 10.6690 10.6690 k = 0.5000 0.5000 0.2381 ( 1460 PWs) bands (ev): -34.6573 -34.6573 -15.6999 -15.6999 -14.3098 -14.3098 -14.2268 -14.2268 4.1766 4.1766 6.3824 6.3824 6.4220 6.4220 8.7359 8.7359 9.3124 9.3124 10.6059 10.6059 10.7142 10.7142 k = 0.5000 0.5000 0.2500 ( 1460 PWs) bands (ev): -34.6568 -34.6568 -15.7012 -15.7012 -14.3088 -14.3088 -14.2316 -14.2316 4.2352 4.2352 6.3481 6.3481 6.3846 6.3846 8.8497 8.8497 9.1449 9.1449 10.6463 10.6463 10.7595 10.7595 k = 0.5000 0.5000 0.2619 ( 1460 PWs) bands (ev): -34.6564 -34.6564 -15.7025 -15.7025 -14.3077 -14.3077 -14.2365 -14.2365 4.2967 4.2967 6.3144 6.3144 6.3479 6.3479 8.9677 8.9677 8.9793 8.9793 10.6866 10.6866 10.8047 10.8047 k = 0.5000 0.5000 0.2738 ( 1460 PWs) bands (ev): -34.6559 -34.6559 -15.7037 -15.7037 -14.3066 -14.3066 -14.2413 -14.2413 4.3609 4.3609 6.2814 6.2814 6.3120 6.3120 8.8156 8.8156 9.0896 9.0896 10.7268 10.7268 10.8496 10.8496 k = 0.5000 0.5000 0.2857 ( 1456 PWs) bands (ev): -34.6555 -34.6555 -15.7050 -15.7050 -14.3056 -14.3056 -14.2460 -14.2460 4.4279 4.4279 6.2492 6.2492 6.2771 6.2771 8.6541 8.6541 9.2152 9.2152 10.7667 10.7667 10.8940 10.8940 k = 0.5000 0.5000 0.2976 ( 1456 PWs) bands (ev): -34.6550 -34.6550 -15.7063 -15.7063 -14.3045 -14.3045 -14.2506 -14.2506 4.4976 4.4976 6.2180 6.2180 6.2432 6.2432 8.4946 8.4946 9.3442 9.3442 10.8060 10.8060 10.9377 10.9377 k = 0.5000 0.5000 0.3095 ( 1456 PWs) bands (ev): -34.6546 -34.6546 -15.7075 -15.7075 -14.3035 -14.3035 -14.2551 -14.2551 4.5701 4.5701 6.1879 6.1879 6.2107 6.2107 8.3374 8.3374 9.4762 9.4762 10.8446 10.8446 10.9805 10.9805 k = 0.5000 0.5000 0.3214 ( 1472 PWs) bands (ev): -34.6543 -34.6543 -15.7088 -15.7088 -14.3025 -14.3025 -14.2594 -14.2594 4.6454 4.6454 6.1590 6.1590 6.1795 6.1795 8.1824 8.1824 9.6108 9.6108 10.8825 10.8825 11.0222 11.0222 k = 0.5000 0.5000 0.3333 ( 1472 PWs) bands (ev): -34.6539 -34.6539 -15.7100 -15.7100 -14.3016 -14.3016 -14.2636 -14.2636 4.7233 4.7233 6.1315 6.1315 6.1498 6.1498 8.0296 8.0296 9.7475 9.7475 10.9193 10.9193 11.0626 11.0626 k = 0.5000 0.5000 0.3452 ( 1472 PWs) bands (ev): -34.6535 -34.6535 -15.7111 -15.7111 -14.3007 -14.3007 -14.2675 -14.2675 4.8039 4.8039 6.1055 6.1055 6.1217 6.1217 7.8793 7.8793 9.8858 9.8858 10.9550 10.9550 11.1014 11.1014 k = 0.5000 0.5000 0.3571 ( 1472 PWs) bands (ev): -34.6532 -34.6532 -15.7122 -15.7122 -14.2998 -14.2998 -14.2713 -14.2713 4.8871 4.8871 6.0810 6.0810 6.0953 6.0953 7.7314 7.7314 10.0250 10.0250 10.9896 10.9896 11.1385 11.1385 k = 0.5000 0.5000 0.3690 ( 1480 PWs) bands (ev): -34.6529 -34.6529 -15.7133 -15.7133 -14.2990 -14.2990 -14.2748 -14.2748 4.9730 4.9730 6.0582 6.0582 6.0707 6.0707 7.5859 7.5859 10.1643 10.1643 11.0228 11.0228 11.1737 11.1737 k = 0.5000 0.5000 0.3810 ( 1480 PWs) bands (ev): -34.6526 -34.6526 -15.7143 -15.7143 -14.2982 -14.2982 -14.2781 -14.2781 5.0613 5.0613 6.0371 6.0371 6.0480 6.0480 7.4431 7.4431 10.3025 10.3025 11.0547 11.0547 11.2067 11.2067 k = 0.5000 0.5000 0.3929 ( 1472 PWs) bands (ev): -34.6522 -34.6522 -15.7152 -15.7152 -14.2975 -14.2975 -14.2811 -14.2811 5.1522 5.1522 6.0177 6.0177 6.0272 6.0272 7.3029 7.3029 10.4384 10.4384 11.0855 11.0855 11.2374 11.2374 k = 0.5000 0.5000 0.4048 ( 1472 PWs) bands (ev): -34.6520 -34.6520 -15.7160 -15.7160 -14.2969 -14.2969 -14.2838 -14.2838 5.2453 5.2453 6.0003 6.0003 6.0085 6.0085 7.1655 7.1655 10.5701 10.5701 11.1156 11.1156 11.2654 11.2654 k = 0.5000 0.5000 0.4167 ( 1472 PWs) bands (ev): -34.6517 -34.6517 -15.7168 -15.7168 -14.2963 -14.2963 -14.2862 -14.2862 5.3407 5.3407 5.9847 5.9847 5.9918 5.9918 7.0312 7.0312 10.6950 10.6950 11.1455 11.1455 11.2908 11.2908 k = 0.5000 0.5000 0.4286 ( 1472 PWs) bands (ev): -34.6515 -34.6515 -15.7175 -15.7175 -14.2958 -14.2958 -14.2884 -14.2884 5.4379 5.4379 5.9712 5.9712 5.9772 5.9772 6.9001 6.9001 10.8096 10.8096 11.1766 11.1766 11.3131 11.3131 k = 0.5000 0.5000 0.4405 ( 1472 PWs) bands (ev): -34.6514 -34.6514 -15.7180 -15.7180 -14.2954 -14.2954 -14.2902 -14.2902 5.5365 5.5365 5.9596 5.9596 5.9648 5.9648 6.7728 6.7728 10.9090 10.9090 11.2111 11.2111 11.3324 11.3324 k = 0.5000 0.5000 0.4524 ( 1472 PWs) bands (ev): -34.6512 -34.6512 -15.7185 -15.7185 -14.2950 -14.2950 -14.2917 -14.2917 5.6357 5.6357 5.9501 5.9501 5.9546 5.9546 6.6501 6.6501 10.9878 10.9878 11.2510 11.2510 11.3483 11.3483 k = 0.5000 0.5000 0.4643 ( 1472 PWs) bands (ev): -34.6511 -34.6511 -15.7189 -15.7189 -14.2947 -14.2947 -14.2929 -14.2929 5.7336 5.7336 5.9427 5.9427 5.9467 5.9467 6.5339 6.5339 11.0430 11.0430 11.2952 11.2952 11.3609 11.3609 k = 0.5000 0.5000 0.4762 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7192 -15.7192 -14.2945 -14.2945 -14.2937 -14.2937 5.8261 5.8261 5.9374 5.9374 5.9410 5.9410 6.4283 6.4283 11.0770 11.0770 11.3368 11.3368 11.3699 11.3699 k = 0.5000 0.5000 0.4881 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7193 -15.7193 -14.2944 -14.2944 -14.2942 -14.2942 5.9019 5.9019 5.9342 5.9342 5.9377 5.9377 6.3446 6.3446 11.0950 11.0950 11.3665 11.3665 11.3754 11.3754 k = 0.5000 0.5000 0.5000 ( 1472 PWs) bands (ev): -34.6510 -34.6510 -15.7194 -15.7194 -14.2944 -14.2944 -14.2944 -14.2944 5.9331 5.9331 5.9331 5.9331 5.9380 5.9380 6.3093 6.3093 11.1006 11.1006 11.3772 11.3772 11.3772 11.3772 Writing output data file YAl.save init_run : 0.14s CPU 0.27s WALL ( 1 calls) electrons : 28.75s CPU 29.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.04s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.75s CPU 29.52s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 325 calls) cegterg : 25.68s CPU 26.24s WALL ( 399 calls) Called by sum_band: Called by *egterg: h_psi : 12.22s CPU 12.70s WALL ( 6010 calls) s_psi : 0.58s CPU 0.68s WALL ( 6010 calls) g_psi : 0.05s CPU 0.03s WALL ( 5286 calls) cdiaghg : 12.98s CPU 12.97s WALL ( 5611 calls) cegterg:over : 0.75s CPU 0.77s WALL ( 5286 calls) cegterg:upda : 0.54s CPU 0.64s WALL ( 5286 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 1040 calls) cdiaghg:chol : 0.65s CPU 0.68s WALL ( 5611 calls) cdiaghg:inve : 0.16s CPU 0.14s WALL ( 5611 calls) cdiaghg:para : 0.92s CPU 0.92s WALL ( 11222 calls) Called by h_psi: h_psi:vloc : 10.74s CPU 11.15s WALL ( 6010 calls) h_psi:vnl : 1.46s CPU 1.53s WALL ( 6010 calls) add_vuspsi : 0.82s CPU 0.86s WALL ( 6010 calls) General routines calbec : 0.62s CPU 0.66s WALL ( 6010 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 9.88s CPU 10.37s WALL ( 290388 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.04s CPU 0.06s WALL ( 650 calls) Parallel routines fft_scatter : 5.38s CPU 5.52s WALL ( 290411 calls) PWSCF : 34.84s CPU 45.38s WALL This run was terminated on: 19:42: 2 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=