Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:11:20 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: ./BaTe.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 25 20 6 579 404 68 Max 27 21 7 581 418 71 Sum 925 725 221 20863 14771 2517 bravais-lattice index = 14 lattice parameter (alat) = 7.7290 a.u. unit-cell volume = 461.7070 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.728979 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 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 Ba 10.00 137.32700 Ba( 1.00) Te 6.00 127.60000 Te( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 Dense grid: 20863 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 14771 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.05 Mb ( 52, 69) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 580) G-vector shells 0.00 Mb ( 161) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 69, 2, 24) The potential is recalculated from file : ./BaTe.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.1 secs Computing kpt #: 2 total cpu time spent up to now is 2.2 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 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 3.0 secs Computing kpt #: 9 total cpu time spent up to now is 3.1 secs Computing kpt #: 10 total cpu time spent up to now is 3.3 secs Computing kpt #: 11 total cpu time spent up to now is 3.5 secs Computing kpt #: 12 total cpu time spent up to now is 3.7 secs Computing kpt #: 13 total cpu time spent up to now is 3.8 secs Computing kpt #: 14 total cpu time spent up to now is 3.9 secs Computing kpt #: 15 total cpu time spent up to now is 4.0 secs Computing kpt #: 16 total cpu time spent up to now is 4.1 secs Computing kpt #: 17 total cpu time spent up to now is 4.3 secs Computing kpt #: 18 total cpu time spent up to now is 4.5 secs Computing kpt #: 19 total cpu time spent up to now is 4.6 secs Computing kpt #: 20 total cpu time spent up to now is 4.8 secs Computing kpt #: 21 total cpu time spent up to now is 4.9 secs Computing kpt #: 22 total cpu time spent up to now is 5.1 secs Computing kpt #: 23 total cpu time spent up to now is 5.2 secs Computing kpt #: 24 total cpu time spent up to now is 5.4 secs Computing kpt #: 25 total cpu time spent up to now is 5.5 secs Computing kpt #: 26 total cpu time spent up to now is 5.7 secs Computing kpt #: 27 total cpu time spent up to now is 5.9 secs Computing kpt #: 28 total cpu time spent up to now is 6.0 secs Computing kpt #: 29 total cpu time spent up to now is 6.1 secs Computing kpt #: 30 total cpu time spent up to now is 6.3 secs Computing kpt #: 31 total cpu time spent up to now is 6.4 secs Computing kpt #: 32 total cpu time spent up to now is 6.5 secs Computing kpt #: 33 total cpu time spent up to now is 6.7 secs Computing kpt #: 34 total cpu time spent up to now is 6.8 secs Computing kpt #: 35 total cpu time spent up to now is 7.0 secs Computing kpt #: 36 total cpu time spent up to now is 7.2 secs Computing kpt #: 37 total cpu time spent up to now is 7.3 secs Computing kpt #: 38 total cpu time spent up to now is 7.5 secs Computing kpt #: 39 total cpu time spent up to now is 7.6 secs Computing kpt #: 40 total cpu time spent up to now is 7.7 secs Computing kpt #: 41 total cpu time spent up to now is 7.9 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.2 secs Computing kpt #: 44 total cpu time spent up to now is 8.3 secs Computing kpt #: 45 total cpu time spent up to now is 8.4 secs Computing kpt #: 46 total cpu time spent up to now is 8.6 secs Computing kpt #: 47 total cpu time spent up to now is 8.7 secs Computing kpt #: 48 total cpu time spent up to now is 8.9 secs Computing kpt #: 49 total cpu time spent up to now is 9.1 secs Computing kpt #: 50 total cpu time spent up to now is 9.2 secs Computing kpt #: 51 total cpu time spent up to now is 9.4 secs Computing kpt #: 52 total cpu time spent up to now is 9.5 secs Computing kpt #: 53 total cpu time spent up to now is 9.6 secs Computing kpt #: 54 total cpu time spent up to now is 9.8 secs Computing kpt #: 55 total cpu time spent up to now is 9.9 secs Computing kpt #: 56 total cpu time spent up to now is 10.0 secs Computing kpt #: 57 total cpu time spent up to now is 10.2 secs Computing kpt #: 58 total cpu time spent up to now is 10.3 secs Computing kpt #: 59 total cpu time spent up to now is 10.4 secs Computing kpt #: 60 total cpu time spent up to now is 10.5 secs Computing kpt #: 61 total cpu time spent up to now is 10.6 secs Computing kpt #: 62 total cpu time spent up to now is 10.8 secs Computing kpt #: 63 total cpu time spent up to now is 10.9 secs Computing kpt #: 64 total cpu time spent up to now is 11.0 secs Computing kpt #: 65 total cpu time spent up to now is 11.1 secs Computing kpt #: 66 total cpu time spent up to now is 11.2 secs Computing kpt #: 67 total cpu time spent up to now is 11.3 secs Computing kpt #: 68 total cpu time spent up to now is 11.4 secs Computing kpt #: 69 total cpu time spent up to now is 11.5 secs Computing kpt #: 70 total cpu time spent up to now is 11.6 secs Computing kpt #: 71 total cpu time spent up to now is 11.7 secs Computing kpt #: 72 total cpu time spent up to now is 11.8 secs Computing kpt #: 73 total cpu time spent up to now is 11.9 secs Computing kpt #: 74 total cpu time spent up to now is 12.0 secs Computing kpt #: 75 total cpu time spent up to now is 12.1 secs Computing kpt #: 76 total cpu time spent up to now is 12.2 secs Computing kpt #: 77 total cpu time spent up to now is 12.3 secs Computing kpt #: 78 total cpu time spent up to now is 12.4 secs Computing kpt #: 79 total cpu time spent up to now is 12.5 secs Computing kpt #: 80 total cpu time spent up to now is 12.6 secs Computing kpt #: 81 total cpu time spent up to now is 12.7 secs Computing kpt #: 82 total cpu time spent up to now is 12.8 secs Computing kpt #: 83 total cpu time spent up to now is 12.9 secs Computing kpt #: 84 total cpu time spent up to now is 13.0 secs Computing kpt #: 85 total cpu time spent up to now is 13.1 secs Computing kpt #: 86 total cpu time spent up to now is 13.2 secs Computing kpt #: 87 total cpu time spent up to now is 13.3 secs Computing kpt #: 88 total cpu time spent up to now is 13.4 secs Computing kpt #: 89 total cpu time spent up to now is 13.5 secs Computing kpt #: 90 total cpu time spent up to now is 13.6 secs Computing kpt #: 91 total cpu time spent up to now is 13.7 secs Computing kpt #: 92 total cpu time spent up to now is 13.8 secs Computing kpt #: 93 total cpu time spent up to now is 13.9 secs Computing kpt #: 94 total cpu time spent up to now is 14.0 secs Computing kpt #: 95 total cpu time spent up to now is 14.1 secs Computing kpt #: 96 total cpu time spent up to now is 14.2 secs Computing kpt #: 97 total cpu time spent up to now is 14.3 secs Computing kpt #: 98 total cpu time spent up to now is 14.4 secs Computing kpt #: 99 total cpu time spent up to now is 14.5 secs Computing kpt #: 100 total cpu time spent up to now is 14.7 secs Computing kpt #: 101 total cpu time spent up to now is 14.8 secs Computing kpt #: 102 total cpu time spent up to now is 14.9 secs Computing kpt #: 103 total cpu time spent up to now is 15.0 secs Computing kpt #: 104 total cpu time spent up to now is 15.2 secs Computing kpt #: 105 total cpu time spent up to now is 15.3 secs Computing kpt #: 106 total cpu time spent up to now is 15.4 secs Computing kpt #: 107 total cpu time spent up to now is 15.5 secs Computing kpt #: 108 total cpu time spent up to now is 15.6 secs Computing kpt #: 109 total cpu time spent up to now is 15.7 secs Computing kpt #: 110 total cpu time spent up to now is 15.8 secs Computing kpt #: 111 total cpu time spent up to now is 16.0 secs Computing kpt #: 112 total cpu time spent up to now is 16.1 secs Computing kpt #: 113 total cpu time spent up to now is 16.2 secs Computing kpt #: 114 total cpu time spent up to now is 16.3 secs Computing kpt #: 115 total cpu time spent up to now is 16.4 secs Computing kpt #: 116 total cpu time spent up to now is 16.5 secs Computing kpt #: 117 total cpu time spent up to now is 16.6 secs Computing kpt #: 118 total cpu time spent up to now is 16.7 secs Computing kpt #: 119 total cpu time spent up to now is 16.8 secs Computing kpt #: 120 total cpu time spent up to now is 16.9 secs Computing kpt #: 121 total cpu time spent up to now is 17.1 secs Computing kpt #: 122 total cpu time spent up to now is 17.2 secs Computing kpt #: 123 total cpu time spent up to now is 17.3 secs Computing kpt #: 124 total cpu time spent up to now is 17.4 secs Computing kpt #: 125 total cpu time spent up to now is 17.6 secs Computing kpt #: 126 total cpu time spent up to now is 17.7 secs Computing kpt #: 127 total cpu time spent up to now is 17.9 secs Computing kpt #: 128 total cpu time spent up to now is 18.0 secs Computing kpt #: 129 total cpu time spent up to now is 18.2 secs Computing kpt #: 130 total cpu time spent up to now is 18.3 secs Computing kpt #: 131 total cpu time spent up to now is 18.5 secs Computing kpt #: 132 total cpu time spent up to now is 18.7 secs Computing kpt #: 133 total cpu time spent up to now is 18.9 secs Computing kpt #: 134 total cpu time spent up to now is 19.1 secs Computing kpt #: 135 total cpu time spent up to now is 19.3 secs Computing kpt #: 136 total cpu time spent up to now is 19.4 secs Computing kpt #: 137 total cpu time spent up to now is 19.5 secs Computing kpt #: 138 total cpu time spent up to now is 19.8 secs Computing kpt #: 139 total cpu time spent up to now is 20.0 secs Computing kpt #: 140 total cpu time spent up to now is 20.2 secs Computing kpt #: 141 total cpu time spent up to now is 20.4 secs Computing kpt #: 142 total cpu time spent up to now is 20.5 secs Computing kpt #: 143 total cpu time spent up to now is 20.7 secs Computing kpt #: 144 total cpu time spent up to now is 20.8 secs Computing kpt #: 145 total cpu time spent up to now is 21.0 secs Computing kpt #: 146 total cpu time spent up to now is 21.2 secs Computing kpt #: 147 total cpu time spent up to now is 21.4 secs Computing kpt #: 148 total cpu time spent up to now is 21.6 secs Computing kpt #: 149 total cpu time spent up to now is 21.7 secs Computing kpt #: 150 total cpu time spent up to now is 21.9 secs Computing kpt #: 151 total cpu time spent up to now is 22.1 secs Computing kpt #: 152 total cpu time spent up to now is 22.2 secs Computing kpt #: 153 total cpu time spent up to now is 22.3 secs Computing kpt #: 154 total cpu time spent up to now is 22.4 secs Computing kpt #: 155 total cpu time spent up to now is 22.6 secs Computing kpt #: 156 total cpu time spent up to now is 22.8 secs Computing kpt #: 157 total cpu time spent up to now is 22.9 secs Computing kpt #: 158 total cpu time spent up to now is 23.0 secs Computing kpt #: 159 total cpu time spent up to now is 23.1 secs Computing kpt #: 160 total cpu time spent up to now is 23.2 secs Computing kpt #: 161 total cpu time spent up to now is 23.3 secs Computing kpt #: 162 total cpu time spent up to now is 23.4 secs Computing kpt #: 163 total cpu time spent up to now is 23.5 secs Computing kpt #: 164 total cpu time spent up to now is 23.6 secs Computing kpt #: 165 total cpu time spent up to now is 23.7 secs Computing kpt #: 166 total cpu time spent up to now is 23.8 secs Computing kpt #: 167 total cpu time spent up to now is 23.9 secs Computing kpt #: 168 total cpu time spent up to now is 24.1 secs Computing kpt #: 169 total cpu time spent up to now is 24.2 secs Computing kpt #: 170 total cpu time spent up to now is 24.3 secs Computing kpt #: 171 total cpu time spent up to now is 24.4 secs Computing kpt #: 172 total cpu time spent up to now is 24.5 secs Computing kpt #: 173 total cpu time spent up to now is 24.6 secs Computing kpt #: 174 total cpu time spent up to now is 24.7 secs Computing kpt #: 175 total cpu time spent up to now is 24.8 secs Computing kpt #: 176 total cpu time spent up to now is 24.9 secs Computing kpt #: 177 total cpu time spent up to now is 25.0 secs Computing kpt #: 178 total cpu time spent up to now is 25.1 secs Computing kpt #: 179 total cpu time spent up to now is 25.2 secs Computing kpt #: 180 total cpu time spent up to now is 25.3 secs Computing kpt #: 181 total cpu time spent up to now is 25.4 secs Computing kpt #: 182 total cpu time spent up to now is 25.5 secs Computing kpt #: 183 total cpu time spent up to now is 25.6 secs Computing kpt #: 184 total cpu time spent up to now is 25.7 secs Computing kpt #: 185 total cpu time spent up to now is 25.9 secs Computing kpt #: 186 total cpu time spent up to now is 26.0 secs Computing kpt #: 187 total cpu time spent up to now is 26.1 secs Computing kpt #: 188 total cpu time spent up to now is 26.2 secs Computing kpt #: 189 total cpu time spent up to now is 26.3 secs Computing kpt #: 190 total cpu time spent up to now is 26.4 secs Computing kpt #: 191 total cpu time spent up to now is 26.5 secs Computing kpt #: 192 total cpu time spent up to now is 26.6 secs Computing kpt #: 193 total cpu time spent up to now is 26.7 secs Computing kpt #: 194 total cpu time spent up to now is 26.8 secs Computing kpt #: 195 total cpu time spent up to now is 26.9 secs Computing kpt #: 196 total cpu time spent up to now is 27.0 secs Computing kpt #: 197 total cpu time spent up to now is 27.1 secs Computing kpt #: 198 total cpu time spent up to now is 27.2 secs Computing kpt #: 199 total cpu time spent up to now is 27.4 secs Computing kpt #: 200 total cpu time spent up to now is 27.5 secs Computing kpt #: 201 total cpu time spent up to now is 27.6 secs Computing kpt #: 202 total cpu time spent up to now is 27.7 secs Computing kpt #: 203 total cpu time spent up to now is 27.8 secs Computing kpt #: 204 total cpu time spent up to now is 27.9 secs Computing kpt #: 205 total cpu time spent up to now is 28.0 secs Computing kpt #: 206 total cpu time spent up to now is 28.1 secs Computing kpt #: 207 total cpu time spent up to now is 28.2 secs Computing kpt #: 208 total cpu time spent up to now is 28.3 secs Computing kpt #: 209 total cpu time spent up to now is 28.5 secs Computing kpt #: 210 total cpu time spent up to now is 28.7 secs Computing kpt #: 211 total cpu time spent up to now is 28.8 secs Computing kpt #: 212 total cpu time spent up to now is 29.0 secs Computing kpt #: 213 total cpu time spent up to now is 29.2 secs Computing kpt #: 214 total cpu time spent up to now is 29.3 secs Computing kpt #: 215 total cpu time spent up to now is 29.5 secs Computing kpt #: 216 total cpu time spent up to now is 29.7 secs Computing kpt #: 217 total cpu time spent up to now is 29.9 secs Computing kpt #: 218 total cpu time spent up to now is 30.0 secs Computing kpt #: 219 total cpu time spent up to now is 30.1 secs Computing kpt #: 220 total cpu time spent up to now is 30.3 secs Computing kpt #: 221 total cpu time spent up to now is 30.4 secs Computing kpt #: 222 total cpu time spent up to now is 30.5 secs Computing kpt #: 223 total cpu time spent up to now is 30.6 secs Computing kpt #: 224 total cpu time spent up to now is 30.7 secs Computing kpt #: 225 total cpu time spent up to now is 30.8 secs Computing kpt #: 226 total cpu time spent up to now is 30.9 secs Computing kpt #: 227 total cpu time spent up to now is 31.1 secs Computing kpt #: 228 total cpu time spent up to now is 31.2 secs Computing kpt #: 229 total cpu time spent up to now is 31.3 secs Computing kpt #: 230 total cpu time spent up to now is 31.4 secs Computing kpt #: 231 total cpu time spent up to now is 31.5 secs Computing kpt #: 232 total cpu time spent up to now is 31.6 secs Computing kpt #: 233 total cpu time spent up to now is 31.7 secs Computing kpt #: 234 total cpu time spent up to now is 31.8 secs Computing kpt #: 235 total cpu time spent up to now is 32.0 secs Computing kpt #: 236 total cpu time spent up to now is 32.1 secs Computing kpt #: 237 total cpu time spent up to now is 32.2 secs Computing kpt #: 238 total cpu time spent up to now is 32.3 secs Computing kpt #: 239 total cpu time spent up to now is 32.4 secs Computing kpt #: 240 total cpu time spent up to now is 32.5 secs Computing kpt #: 241 total cpu time spent up to now is 32.6 secs Computing kpt #: 242 total cpu time spent up to now is 32.7 secs Computing kpt #: 243 total cpu time spent up to now is 32.8 secs Computing kpt #: 244 total cpu time spent up to now is 33.0 secs Computing kpt #: 245 total cpu time spent up to now is 33.1 secs Computing kpt #: 246 total cpu time spent up to now is 33.2 secs Computing kpt #: 247 total cpu time spent up to now is 33.3 secs Computing kpt #: 248 total cpu time spent up to now is 33.4 secs Computing kpt #: 249 total cpu time spent up to now is 33.5 secs Computing kpt #: 250 total cpu time spent up to now is 33.6 secs Computing kpt #: 251 total cpu time spent up to now is 33.7 secs Computing kpt #: 252 total cpu time spent up to now is 33.8 secs Computing kpt #: 253 total cpu time spent up to now is 33.9 secs Computing kpt #: 254 total cpu time spent up to now is 34.1 secs Computing kpt #: 255 total cpu time spent up to now is 34.2 secs Computing kpt #: 256 total cpu time spent up to now is 34.4 secs Computing kpt #: 257 total cpu time spent up to now is 34.5 secs Computing kpt #: 258 total cpu time spent up to now is 34.6 secs Computing kpt #: 259 total cpu time spent up to now is 34.8 secs Computing kpt #: 260 total cpu time spent up to now is 34.9 secs Computing kpt #: 261 total cpu time spent up to now is 35.0 secs Computing kpt #: 262 total cpu time spent up to now is 35.1 secs Computing kpt #: 263 total cpu time spent up to now is 35.2 secs Computing kpt #: 264 total cpu time spent up to now is 35.3 secs Computing kpt #: 265 total cpu time spent up to now is 35.4 secs Computing kpt #: 266 total cpu time spent up to now is 35.5 secs Computing kpt #: 267 total cpu time spent up to now is 35.5 secs Computing kpt #: 268 total cpu time spent up to now is 35.6 secs Computing kpt #: 269 total cpu time spent up to now is 35.7 secs Computing kpt #: 270 total cpu time spent up to now is 35.8 secs Computing kpt #: 271 total cpu time spent up to now is 35.9 secs Computing kpt #: 272 total cpu time spent up to now is 36.0 secs Computing kpt #: 273 total cpu time spent up to now is 36.1 secs Computing kpt #: 274 total cpu time spent up to now is 36.2 secs Computing kpt #: 275 total cpu time spent up to now is 36.3 secs Computing kpt #: 276 total cpu time spent up to now is 36.4 secs Computing kpt #: 277 total cpu time spent up to now is 36.5 secs Computing kpt #: 278 total cpu time spent up to now is 36.6 secs Computing kpt #: 279 total cpu time spent up to now is 36.7 secs Computing kpt #: 280 total cpu time spent up to now is 36.8 secs Computing kpt #: 281 total cpu time spent up to now is 36.9 secs Computing kpt #: 282 total cpu time spent up to now is 37.0 secs Computing kpt #: 283 total cpu time spent up to now is 37.1 secs Computing kpt #: 284 total cpu time spent up to now is 37.3 secs Computing kpt #: 285 total cpu time spent up to now is 37.4 secs Computing kpt #: 286 total cpu time spent up to now is 37.5 secs Computing kpt #: 287 total cpu time spent up to now is 37.6 secs Computing kpt #: 288 total cpu time spent up to now is 37.8 secs Computing kpt #: 289 total cpu time spent up to now is 37.9 secs Computing kpt #: 290 total cpu time spent up to now is 38.0 secs Computing kpt #: 291 total cpu time spent up to now is 38.1 secs Computing kpt #: 292 total cpu time spent up to now is 38.2 secs Computing kpt #: 293 total cpu time spent up to now is 38.3 secs Computing kpt #: 294 total cpu time spent up to now is 38.4 secs Computing kpt #: 295 total cpu time spent up to now is 38.5 secs Computing kpt #: 296 total cpu time spent up to now is 38.6 secs Computing kpt #: 297 total cpu time spent up to now is 38.7 secs Computing kpt #: 298 total cpu time spent up to now is 38.8 secs Computing kpt #: 299 total cpu time spent up to now is 38.9 secs Computing kpt #: 300 total cpu time spent up to now is 39.0 secs ethr = 6.25E-08, avg # of iterations = 22.3 total cpu time spent up to now is 39.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -19.2141 -19.2141 -5.6830 -5.6830 -3.6290 -3.6290 -3.6290 -3.6290 -2.0827 -2.0827 7.6702 7.6702 8.6257 8.6257 8.6257 8.6257 9.1580 9.1580 9.1580 9.1580 11.8155 11.8155 13.4785 13.4785 k = 0.0000 0.0128-0.0000 ( 1839 PWs) bands (ev): -19.2140 -19.2140 -5.6834 -5.6834 -3.6308 -3.6308 -3.6288 -3.6288 -2.0803 -2.0803 7.6658 7.6658 8.6091 8.6091 8.6243 8.6243 9.1591 9.1591 9.1744 9.1744 11.8238 11.8238 13.4790 13.4792 k = 0.0000 0.0256-0.0000 ( 1839 PWs) bands (ev): -19.2138 -19.2138 -5.6844 -5.6844 -3.6361 -3.6361 -3.6284 -3.6284 -2.0731 -2.0731 7.6525 7.6525 8.5647 8.5647 8.6202 8.6202 9.1623 9.1623 9.2185 9.2185 11.8487 11.8487 13.4804 13.4813 k = 0.0000 0.0385-0.0000 ( 1839 PWs) bands (ev): -19.2134 -19.2134 -5.6860 -5.6860 -3.6449 -3.6449 -3.6276 -3.6276 -2.0613 -2.0613 7.6297 7.6297 8.5033 8.5033 8.6135 8.6135 9.1677 9.1677 9.2806 9.2806 11.8895 11.8895 13.4829 13.4835 k = 0.0000 0.0513-0.0000 ( 1835 PWs) bands (ev): -19.2129 -19.2129 -5.6883 -5.6883 -3.6568 -3.6568 -3.6266 -3.6266 -2.0451 -2.0451 7.5968 7.5968 8.4337 8.4337 8.6041 8.6041 9.1752 9.1752 9.3536 9.3536 11.9452 11.9452 13.4864 13.4866 k = 0.0000 0.0641-0.0000 ( 1827 PWs) bands (ev): -19.2123 -19.2123 -5.6913 -5.6913 -3.6716 -3.6716 -3.6253 -3.6253 -2.0248 -2.0248 7.5530 7.5530 8.3620 8.3620 8.5922 8.5922 9.1848 9.1848 9.4332 9.4332 12.0144 12.0144 13.4911 13.4911 k = 0.0000 0.0769-0.0000 ( 1827 PWs) bands (ev): -19.2115 -19.2115 -5.6949 -5.6949 -3.6891 -3.6891 -3.6237 -3.6237 -2.0006 -2.0006 7.4976 7.4976 8.2923 8.2923 8.5779 8.5779 9.1965 9.1965 9.5176 9.5176 12.0957 12.0957 13.4971 13.4971 k = 0.0000 0.0897-0.0000 ( 1831 PWs) bands (ev): -19.2106 -19.2106 -5.6991 -5.6991 -3.7087 -3.7087 -3.6219 -3.6219 -1.9729 -1.9729 7.4304 7.4304 8.2268 8.2268 8.5612 8.5612 9.2103 9.2103 9.6059 9.6059 12.1876 12.1876 13.5045 13.5046 k = 0.0000 0.1026-0.0000 ( 1831 PWs) bands (ev): -19.2095 -19.2095 -5.7040 -5.7040 -3.7303 -3.7303 -3.6198 -3.6198 -1.9421 -1.9421 7.3518 7.3518 8.1668 8.1668 8.5423 8.5423 9.2261 9.2261 9.6979 9.6979 12.2884 12.2884 13.5135 13.5136 k = 0.0000 0.1154-0.0000 ( 1839 PWs) bands (ev): -19.2084 -19.2084 -5.7095 -5.7095 -3.7533 -3.7533 -3.6174 -3.6174 -1.9085 -1.9085 7.2629 7.2629 8.1126 8.1126 8.5214 8.5214 9.2440 9.2440 9.7938 9.7938 12.3966 12.3966 13.5243 13.5243 k = 0.0000 0.1282-0.0000 ( 1823 PWs) bands (ev): -19.2071 -19.2071 -5.7156 -5.7156 -3.7775 -3.7775 -3.6149 -3.6149 -1.8724 -1.8724 7.1653 7.1653 8.0637 8.0637 8.4985 8.4985 9.2638 9.2638 9.8937 9.8937 12.5105 12.5105 13.5371 13.5371 k = 0.0000 0.1410-0.0000 ( 1823 PWs) bands (ev): -19.2057 -19.2057 -5.7224 -5.7224 -3.8025 -3.8025 -3.6121 -3.6121 -1.8343 -1.8343 7.0606 7.0606 8.0192 8.0192 8.4740 8.4740 9.2856 9.2856 9.9979 9.9979 12.6288 12.6288 13.5520 13.5520 k = 0.0000 0.1538-0.0000 ( 1831 PWs) bands (ev): -19.2042 -19.2042 -5.7297 -5.7297 -3.8281 -3.8281 -3.6091 -3.6091 -1.7944 -1.7944 6.9506 6.9506 7.9784 7.9784 8.4479 8.4479 9.3092 9.3092 10.1065 10.1065 12.7501 12.7501 13.5692 13.5693 k = 0.0000 0.1667-0.0000 ( 1831 PWs) bands (ev): -19.2027 -19.2027 -5.7375 -5.7375 -3.8539 -3.8539 -3.6059 -3.6059 -1.7531 -1.7531 6.8368 6.8368 7.9404 7.9404 8.4204 8.4204 9.3347 9.3347 10.2198 10.2198 12.8731 12.8731 13.5891 13.5891 k = 0.0000 0.1795-0.0000 ( 1831 PWs) bands (ev): -19.2010 -19.2010 -5.7459 -5.7459 -3.8797 -3.8797 -3.6026 -3.6026 -1.7105 -1.7105 6.7207 6.7207 7.9046 7.9046 8.3919 8.3919 9.3620 9.3620 10.3379 10.3379 12.9965 12.9965 13.6118 13.6119 k = 0.0000 0.1923-0.0000 ( 1823 PWs) bands (ev): -19.1993 -19.1993 -5.7548 -5.7548 -3.9053 -3.9053 -3.5992 -3.5992 -1.6669 -1.6669 6.6032 6.6032 7.8704 7.8704 8.3623 8.3623 9.3909 9.3909 10.4608 10.4608 13.1191 13.1191 13.6378 13.6378 k = 0.0000 0.2051-0.0000 ( 1823 PWs) bands (ev): -19.1976 -19.1976 -5.7641 -5.7641 -3.9304 -3.9304 -3.5957 -3.5957 -1.6227 -1.6227 6.4854 6.4854 7.8376 7.8376 8.3321 8.3321 9.4214 9.4214 10.5887 10.5887 13.2396 13.2396 13.6587 13.6675 k = 0.0000 0.2179-0.0000 ( 1823 PWs) bands (ev): -19.1958 -19.1958 -5.7738 -5.7738 -3.9550 -3.9550 -3.5920 -3.5920 -1.5780 -1.5780 6.3681 6.3681 7.8058 7.8058 8.3013 8.3013 9.4535 9.4535 10.7216 10.7216 13.3562 13.3562 13.6791 13.7019 k = 0.0000 0.2308-0.0000 ( 1823 PWs) bands (ev): -19.1939 -19.1939 -5.7838 -5.7838 -3.9788 -3.9788 -3.5883 -3.5883 -1.5331 -1.5331 6.2520 6.2520 7.7751 7.7751 8.2702 8.2702 9.4869 9.4869 10.8593 10.8593 13.4668 13.4668 13.6998 13.6998 k = 0.0000 0.2436-0.0000 ( 1823 PWs) bands (ev): -19.1921 -19.1921 -5.7942 -5.7942 -4.0018 -4.0018 -3.5846 -3.5846 -1.4882 -1.4882 6.1376 6.1376 7.7452 7.7452 8.2391 8.2391 9.5217 9.5217 11.0017 11.0017 13.5682 13.5682 13.7208 13.7209 k = 0.0000 0.2564-0.0000 ( 1815 PWs) bands (ev): -19.1902 -19.1902 -5.8047 -5.8047 -4.0238 -4.0238 -3.5808 -3.5808 -1.4435 -1.4435 6.0255 6.0255 7.7161 7.7161 8.2080 8.2080 9.5576 9.5576 11.1488 11.1488 13.6567 13.6567 13.7420 13.7420 k = 0.0000 0.2692-0.0000 ( 1827 PWs) bands (ev): -19.1884 -19.1884 -5.8154 -5.8154 -4.0448 -4.0448 -3.5770 -3.5770 -1.3992 -1.3992 5.9162 5.9162 7.6880 7.6880 8.1772 8.1772 9.5944 9.5944 11.3003 11.3003 13.7305 13.7305 13.7632 13.7632 k = 0.0000 0.2821-0.0000 ( 1827 PWs) bands (ev): -19.1865 -19.1865 -5.8261 -5.8261 -4.0647 -4.0647 -3.5733 -3.5733 -1.3555 -1.3555 5.8102 5.8102 7.6607 7.6607 8.1469 8.1469 9.6321 9.6321 11.4560 11.4560 13.7842 13.7842 13.7929 13.7929 k = 0.0000 0.2949-0.0000 ( 1823 PWs) bands (ev): -19.1847 -19.1847 -5.8369 -5.8369 -4.0835 -4.0835 -3.5696 -3.5696 -1.3127 -1.3127 5.7077 5.7077 7.6344 7.6344 8.1173 8.1173 9.6704 9.6704 11.6156 11.6156 13.8050 13.8050 13.8491 13.8491 k = 0.0000 0.3077-0.0000 ( 1835 PWs) bands (ev): -19.1830 -19.1830 -5.8475 -5.8475 -4.1011 -4.1011 -3.5660 -3.5660 -1.2709 -1.2709 5.6093 5.6093 7.6091 7.6091 8.0885 8.0885 9.7091 9.7091 11.7788 11.7788 13.8253 13.8253 13.9026 13.9026 k = 0.0000 0.3205-0.0000 ( 1831 PWs) bands (ev): -19.1813 -19.1813 -5.8580 -5.8580 -4.1175 -4.1175 -3.5625 -3.5625 -1.2304 -1.2304 5.5152 5.5152 7.5850 7.5850 8.0608 8.0608 9.7479 9.7479 11.9453 11.9453 13.8447 13.8447 13.9555 13.9555 k = 0.0000 0.3333-0.0000 ( 1839 PWs) bands (ev): -19.1796 -19.1796 -5.8682 -5.8682 -4.1327 -4.1327 -3.5591 -3.5591 -1.1914 -1.1914 5.4259 5.4259 7.5620 7.5620 8.0343 8.0343 9.7866 9.7866 12.1146 12.1146 13.8621 13.8621 14.0087 14.0087 k = 0.0000 0.3462-0.0000 ( 1823 PWs) bands (ev): -19.1780 -19.1780 -5.8781 -5.8781 -4.1467 -4.1467 -3.5559 -3.5559 -1.1541 -1.1541 5.3416 5.3416 7.5403 7.5403 8.0091 8.0091 9.8249 9.8249 12.2862 12.2862 13.8689 13.8689 13.9361 13.9361 k = 0.0000 0.3590-0.0000 ( 1823 PWs) bands (ev): -19.1765 -19.1765 -5.8875 -5.8875 -4.1594 -4.1594 -3.5528 -3.5528 -1.1187 -1.1187 5.2626 5.2626 7.5200 7.5200 7.9854 7.9854 9.8624 9.8624 12.4596 12.4596 13.8110 13.8110 13.9145 13.9145 k = 0.0000 0.3718-0.0000 ( 1819 PWs) bands (ev): -19.1751 -19.1751 -5.8964 -5.8964 -4.1710 -4.1710 -3.5500 -3.5500 -1.0855 -1.0855 5.1893 5.1893 7.5012 7.5012 7.9633 7.9633 9.8988 9.8988 12.6340 12.6340 13.7243 13.7243 13.9269 13.9269 k = 0.0000 0.3846-0.0000 ( 1819 PWs) bands (ev): -19.1738 -19.1738 -5.9048 -5.9048 -4.1814 -4.1814 -3.5473 -3.5473 -1.0546 -1.0546 5.1220 5.1220 7.4838 7.4838 7.9429 7.9429 9.9336 9.9336 12.8087 12.8087 13.6409 13.6409 13.9416 13.9416 k = 0.0000 0.3974-0.0000 ( 1827 PWs) bands (ev): -19.1727 -19.1727 -5.9124 -5.9124 -4.1907 -4.1907 -3.5449 -3.5449 -1.0263 -1.0263 5.0609 5.0609 7.4681 7.4681 7.9244 7.9244 9.9664 9.9664 12.9828 12.9828 13.5638 13.5638 13.9559 13.9559 k = 0.0000 0.4103-0.0000 ( 1827 PWs) bands (ev): -19.1716 -19.1716 -5.9194 -5.9194 -4.1988 -4.1988 -3.5427 -3.5427 -1.0008 -1.0008 5.0063 5.0063 7.4541 7.4541 7.9079 7.9079 9.9969 9.9969 13.1551 13.1551 13.4941 13.4941 13.9691 13.9691 k = 0.0000 0.4231-0.0000 ( 1828 PWs) bands (ev): -19.1707 -19.1707 -5.9255 -5.9255 -4.2058 -4.2058 -3.5408 -3.5408 -0.9782 -0.9782 4.9585 4.9585 7.4418 7.4418 7.8933 7.8933 10.0245 10.0245 13.3245 13.3245 13.4324 13.4324 13.9809 13.9809 k = 0.0000 0.4359-0.0000 ( 1828 PWs) bands (ev): -19.1699 -19.1699 -5.9308 -5.9308 -4.2116 -4.2116 -3.5391 -3.5391 -0.9588 -0.9588 4.9176 4.9176 7.4313 7.4313 7.8809 7.8809 10.0489 10.0489 13.3792 13.3792 13.4894 13.4894 13.9912 13.9912 k = 0.0000 0.4487-0.0000 ( 1824 PWs) bands (ev): -19.1692 -19.1692 -5.9352 -5.9352 -4.2164 -4.2164 -3.5378 -3.5378 -0.9426 -0.9426 4.8839 4.8839 7.4226 7.4226 7.8707 7.8707 10.0694 10.0694 13.3349 13.3349 13.6479 13.6479 13.9997 13.9997 k = 0.0000 0.4615-0.0000 ( 1820 PWs) bands (ev): -19.1687 -19.1687 -5.9386 -5.9386 -4.2201 -4.2201 -3.5367 -3.5367 -0.9300 -0.9300 4.8574 4.8574 7.4158 7.4158 7.8626 7.8626 10.0859 10.0859 13.2999 13.2999 13.7979 13.7979 14.0065 14.0065 k = 0.0000 0.4744-0.0000 ( 1836 PWs) bands (ev): -19.1683 -19.1683 -5.9411 -5.9411 -4.2227 -4.2227 -3.5359 -3.5359 -0.9208 -0.9208 4.8385 4.8385 7.4110 7.4110 7.8569 7.8569 10.0979 10.0979 13.2747 13.2747 13.9361 13.9361 14.0114 14.0114 k = 0.0000 0.4872-0.0000 ( 1840 PWs) bands (ev): -19.1681 -19.1681 -5.9426 -5.9426 -4.2243 -4.2243 -3.5355 -3.5355 -0.9153 -0.9153 4.8271 4.8271 7.4080 7.4080 7.8534 7.8534 10.1053 10.1053 13.2595 13.2595 14.0144 14.0144 14.0557 14.0557 k = 0.0000 0.5000-0.0000 ( 1840 PWs) bands (ev): -19.1680 -19.1680 -5.9432 -5.9432 -4.2248 -4.2248 -3.5353 -3.5353 -0.9134 -0.9134 4.8233 4.8233 7.4071 7.4071 7.8522 7.8522 10.1077 10.1077 13.2544 13.2544 14.0154 14.0154 14.1209 14.1209 k = 0.0000 0.5000-0.0000 ( 1840 PWs) bands (ev): -19.1680 -19.1680 -5.9432 -5.9432 -4.2248 -4.2248 -3.5353 -3.5353 -0.9134 -0.9134 4.8233 4.8233 7.4071 7.4071 7.8522 7.8522 10.1077 10.1077 13.2544 13.2544 14.0154 14.0154 14.1209 14.1209 k = 0.0128 0.5000-0.0000 ( 1840 PWs) bands (ev): -19.1679 -19.1679 -5.9431 -5.9431 -4.2248 -4.2248 -3.5359 -3.5359 -0.9141 -0.9141 4.8254 4.8254 7.4062 7.4062 7.8512 7.8512 10.1095 10.1095 13.2604 13.2604 14.0042 14.0042 14.1166 14.1166 k = 0.0256 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1677 -19.1677 -5.9429 -5.9429 -4.2246 -4.2246 -3.5376 -3.5376 -0.9162 -0.9162 4.8319 4.8319 7.4034 7.4034 7.8483 7.8483 10.1150 10.1150 13.2780 13.2780 13.9717 13.9717 14.1035 14.1035 k = 0.0385 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1674 -19.1674 -5.9426 -5.9426 -4.2242 -4.2242 -3.5403 -3.5403 -0.9195 -0.9195 4.8427 4.8427 7.3984 7.3984 7.8441 7.8441 10.1239 10.1239 13.3063 13.3063 13.9201 13.9201 14.0790 14.0790 k = 0.0513 0.5000-0.0000 ( 1828 PWs) bands (ev): -19.1669 -19.1669 -5.9422 -5.9422 -4.2238 -4.2238 -3.5442 -3.5442 -0.9242 -0.9242 4.8577 4.8577 7.3909 7.3909 7.8391 7.8391 10.1361 10.1361 13.3427 13.3427 13.8530 13.8530 14.0139 14.0139 k = 0.0641 0.5000-0.0000 ( 1836 PWs) bands (ev): -19.1663 -19.1663 -5.9418 -5.9418 -4.2233 -4.2233 -3.5490 -3.5490 -0.9302 -0.9302 4.8768 4.8768 7.3803 7.3803 7.8342 7.8342 10.1515 10.1515 13.3822 13.3822 13.7745 13.7745 13.9352 13.9352 k = 0.0769 0.5000-0.0000 ( 1836 PWs) bands (ev): -19.1656 -19.1656 -5.9412 -5.9412 -4.2226 -4.2226 -3.5547 -3.5547 -0.9375 -0.9375 4.9000 4.9000 7.3661 7.3661 7.8306 7.8306 10.1696 10.1696 13.4137 13.4137 13.6894 13.6894 13.8700 13.8700 k = 0.0897 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1647 -19.1647 -5.9406 -5.9406 -4.2219 -4.2219 -3.5612 -3.5612 -0.9461 -0.9461 4.9271 4.9271 7.3478 7.3478 7.8290 7.8290 10.1901 10.1901 13.4166 13.4166 13.6013 13.6013 13.8385 13.8385 k = 0.1026 0.5000-0.0000 ( 1838 PWs) bands (ev): -19.1637 -19.1637 -5.9399 -5.9399 -4.2210 -4.2210 -3.5684 -3.5684 -0.9559 -0.9559 4.9579 4.9579 7.3251 7.3251 7.8304 7.8304 10.2125 10.2125 13.3754 13.3754 13.5110 13.5110 13.8503 13.8503 k = 0.1154 0.5000-0.0000 ( 1836 PWs) bands (ev): -19.1627 -19.1627 -5.9393 -5.9393 -4.2202 -4.2202 -3.5763 -3.5763 -0.9669 -0.9669 4.9924 4.9924 7.2981 7.2981 7.8352 7.8352 10.2363 10.2363 13.3003 13.3003 13.4168 13.4168 13.8160 13.8160 k = 0.1282 0.5000-0.0000 ( 1830 PWs) bands (ev): -19.1615 -19.1615 -5.9386 -5.9386 -4.2192 -4.2192 -3.5845 -3.5845 -0.9790 -0.9790 5.0304 5.0304 7.2671 7.2671 7.8437 7.8437 10.2606 10.2606 13.2090 13.2090 13.3190 13.3190 13.7598 13.7598 k = 0.1410 0.5000-0.0000 ( 1830 PWs) bands (ev): -19.1602 -19.1602 -5.9380 -5.9380 -4.2183 -4.2183 -3.5931 -3.5931 -0.9922 -0.9922 5.0715 5.0715 7.2325 7.2325 7.8560 7.8560 10.2847 10.2847 13.1111 13.1111 13.2191 13.2191 13.7026 13.7026 k = 0.1538 0.5000-0.0000 ( 1830 PWs) bands (ev): -19.1588 -19.1588 -5.9374 -5.9374 -4.2174 -4.2174 -3.6019 -3.6019 -1.0064 -1.0064 5.1158 5.1158 7.1948 7.1948 7.8719 7.8719 10.3078 10.3078 13.0106 13.0106 13.1185 13.1185 13.6469 13.6469 k = 0.1667 0.5000-0.0000 ( 1824 PWs) bands (ev): -19.1573 -19.1573 -5.9369 -5.9369 -4.2165 -4.2165 -3.6108 -3.6108 -1.0216 -1.0216 5.1629 5.1629 7.1549 7.1549 7.8913 7.8913 10.3288 10.3288 12.9097 12.9097 13.0184 13.0184 13.5942 13.5942 k = 0.1795 0.5000-0.0000 ( 1828 PWs) bands (ev): -19.1558 -19.1558 -5.9365 -5.9365 -4.2156 -4.2156 -3.6196 -3.6196 -1.0377 -1.0377 5.2126 5.2126 7.1132 7.1132 7.9139 7.9139 10.3466 10.3466 12.8093 12.8093 12.9195 12.9195 13.5450 13.5450 k = 0.1923 0.5000-0.0000 ( 1828 PWs) bands (ev): -19.1542 -19.1542 -5.9362 -5.9362 -4.2148 -4.2148 -3.6282 -3.6282 -1.0546 -1.0546 5.2647 5.2647 7.0705 7.0705 7.9394 7.9394 10.3602 10.3602 12.7102 12.7102 12.8224 12.8224 13.4949 13.4949 k = 0.2051 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1526 -19.1526 -5.9360 -5.9360 -4.2141 -4.2141 -3.6365 -3.6365 -1.0723 -1.0723 5.3189 5.3189 7.0272 7.0272 7.9676 7.9676 10.3685 10.3685 12.6128 12.6128 12.7277 12.7277 13.4247 13.4247 k = 0.2179 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1509 -19.1509 -5.9360 -5.9360 -4.2134 -4.2134 -3.6443 -3.6443 -1.0906 -1.0906 5.3749 5.3749 6.9840 6.9840 7.9983 7.9983 10.3706 10.3706 12.5176 12.5176 12.6356 12.6356 13.3238 13.3238 k = 0.2308 0.5000-0.0000 ( 1834 PWs) bands (ev): -19.1492 -19.1492 -5.9362 -5.9362 -4.2129 -4.2129 -3.6517 -3.6517 -1.1094 -1.1094 5.4326 5.4326 6.9411 6.9411 8.0312 8.0312 10.3658 10.3658 12.4248 12.4248 12.5464 12.5464 13.2107 13.2107 k = 0.2436 0.5000-0.0000 ( 1838 PWs) bands (ev): -19.1475 -19.1475 -5.9366 -5.9366 -4.2125 -4.2125 -3.6584 -3.6584 -1.1286 -1.1286 5.4916 5.4916 6.8991 6.8991 8.0660 8.0660 10.3534 10.3534 12.3347 12.3347 12.4605 12.4605 13.0947 13.0947 k = 0.2564 0.5000-0.0000 ( 1838 PWs) bands (ev): -19.1458 -19.1458 -5.9371 -5.9371 -4.2122 -4.2122 -3.6645 -3.6645 -1.1482 -1.1482 5.5516 5.5516 6.8583 6.8583 8.1027 8.1027 10.3334 10.3334 12.2475 12.2475 12.3779 12.3779 12.9784 12.9784 k = 0.2692 0.5000-0.0000 ( 1834 PWs) bands (ev): -19.1441 -19.1441 -5.9378 -5.9378 -4.2120 -4.2120 -3.6699 -3.6699 -1.1680 -1.1680 5.6123 5.6123 6.8190 6.8190 8.1408 8.1408 10.3058 10.3058 12.1635 12.1635 12.2990 12.2990 12.8632 12.8632 k = 0.2821 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1424 -19.1424 -5.9387 -5.9387 -4.2120 -4.2120 -3.6746 -3.6746 -1.1878 -1.1878 5.6734 5.6734 6.7813 6.7813 8.1803 8.1803 10.2711 10.2711 12.0829 12.0829 12.2237 12.2237 12.7497 12.7497 k = 0.2949 0.5000-0.0000 ( 1832 PWs) bands (ev): -19.1407 -19.1407 -5.9397 -5.9397 -4.2120 -4.2120 -3.6785 -3.6785 -1.2076 -1.2076 5.7344 5.7344 6.7457 6.7457 8.2208 8.2208 10.2300 10.2300 12.0059 12.0059 12.1523 12.1523 12.6386 12.6386 k = 0.3077 0.5000-0.0000 ( 1828 PWs) bands (ev): -19.1390 -19.1390 -5.9409 -5.9409 -4.2122 -4.2122 -3.6818 -3.6818 -1.2272 -1.2272 5.7950 5.7950 6.7122 6.7122 8.2621 8.2621 10.1833 10.1833 11.9325 11.9325 12.0847 12.0847 12.5303 12.5303 k = 0.3205 0.5000-0.0000 ( 1824 PWs) bands (ev): -19.1375 -19.1375 -5.9422 -5.9422 -4.2124 -4.2124 -3.6843 -3.6843 -1.2465 -1.2465 5.8548 5.8548 6.6810 6.6810 8.3039 8.3039 10.1322 10.1322 11.8631 11.8631 12.0212 12.0212 12.4254 12.4254 k = 0.3333 0.5000-0.0000 ( 1828 PWs) bands (ev): -19.1359 -19.1359 -5.9437 -5.9437 -4.2128 -4.2128 -3.6861 -3.6861 -1.2652 -1.2652 5.9131 5.9131 6.6525 6.6525 8.3458 8.3458 10.0776 10.0776 11.7978 11.7978 11.9617 11.9617 12.3243 12.3243 k = 0.3462 0.5000-0.0000 ( 1828 PWs) bands (ev): -19.1345 -19.1345 -5.9452 -5.9452 -4.2131 -4.2131 -3.6874 -3.6874 -1.2834 -1.2834 5.9696 5.9696 6.6267 6.6267 8.3876 8.3876 10.0209 10.0209 11.7366 11.7366 11.9064 11.9064 12.2275 12.2275 k = 0.3590 0.5000-0.0000 ( 1824 PWs) bands (ev): -19.1331 -19.1331 -5.9467 -5.9467 -4.2136 -4.2136 -3.6881 -3.6881 -1.3008 -1.3008 6.0235 6.0235 6.6040 6.6040 8.4289 8.4289 9.9630 9.9630 11.6799 11.6799 11.8553 11.8553 12.1355 12.1355 k = 0.3718 0.5000-0.0000 ( 1820 PWs) bands (ev): -19.1318 -19.1318 -5.9483 -5.9483 -4.2140 -4.2140 -3.6884 -3.6884 -1.3172 -1.3172 6.0742 6.0742 6.5845 6.5845 8.4692 8.4692 9.9053 9.9053 11.6276 11.6276 11.8083 11.8083 12.0488 12.0488 k = 0.3846 0.5000-0.0000 ( 1820 PWs) bands (ev): -19.1306 -19.1306 -5.9498 -5.9498 -4.2144 -4.2144 -3.6883 -3.6883 -1.3326 -1.3326 6.1208 6.1208 6.5686 6.5686 8.5081 8.5081 9.8487 9.8487 11.5799 11.5799 11.7656 11.7656 11.9680 11.9680 k = 0.3974 0.5000-0.0000 ( 1824 PWs) bands (ev): -19.1295 -19.1295 -5.9513 -5.9513 -4.2149 -4.2149 -3.6880 -3.6880 -1.3468 -1.3468 6.1626 6.1626 6.5565 6.5565 8.5451 8.5451 9.7944 9.7944 11.5369 11.5369 11.7270 11.7270 11.8937 11.8937 k = 0.4103 0.5000-0.0000 ( 1820 PWs) bands (ev): -19.1285 -19.1285 -5.9527 -5.9527 -4.2153 -4.2153 -3.6874 -3.6874 -1.3597 -1.3597 6.1987 6.1987 6.5485 6.5485 8.5797 8.5797 9.7435 9.7435 11.4988 11.4988 11.6927 11.6927 11.8266 11.8266 k = 0.4231 0.5000-0.0000 ( 1812 PWs) bands (ev): -19.1276 -19.1276 -5.9540 -5.9540 -4.2157 -4.2157 -3.6867 -3.6867 -1.3712 -1.3712 6.2286 6.2286 6.5447 6.5447 8.6113 8.6113 9.6968 9.6968 11.4656 11.4656 11.6624 11.6624 11.7673 11.7673 k = 0.4359 0.5000-0.0000 ( 1812 PWs) bands (ev): -19.1268 -19.1268 -5.9551 -5.9551 -4.2160 -4.2160 -3.6859 -3.6859 -1.3810 -1.3810 6.2519 6.2519 6.5445 6.5445 8.6394 8.6394 9.6554 9.6554 11.4373 11.4373 11.6360 11.6360 11.7166 11.7166 k = 0.4487 0.5000-0.0000 ( 1812 PWs) bands (ev): -19.1262 -19.1262 -5.9561 -5.9561 -4.2163 -4.2163 -3.6852 -3.6852 -1.3892 -1.3892 6.2692 6.2692 6.5473 6.5473 8.6634 8.6634 9.6201 9.6201 11.4141 11.4141 11.6132 11.6132 11.6754 11.6754 k = 0.4615 0.5000-0.0000 ( 1812 PWs) bands (ev): -19.1257 -19.1257 -5.9569 -5.9569 -4.2165 -4.2165 -3.6846 -3.6846 -1.3957 -1.3957 6.2810 6.2810 6.5516 6.5516 8.6827 8.6827 9.5917 9.5917 11.3960 11.3960 11.5938 11.5938 11.6445 11.6445 k = 0.4744 0.5000-0.0000 ( 1812 PWs) bands (ev): -19.1254 -19.1254 -5.9575 -5.9575 -4.2167 -4.2167 -3.6841 -3.6841 -1.4004 -1.4004 6.2885 6.2885 6.5559 6.5559 8.6969 8.6969 9.5709 9.5709 11.3830 11.3830 11.5783 11.5783 11.6236 11.6236 k = 0.4872 0.5000-0.0000 ( 1812 PWs) bands (ev): -19.1252 -19.1252 -5.9578 -5.9578 -4.2168 -4.2168 -3.6838 -3.6838 -1.4032 -1.4032 6.2926 6.2926 6.5591 6.5591 8.7056 8.7056 9.5582 9.5582 11.3752 11.3752 11.5680 11.5680 11.6120 11.6120 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -19.1251 -19.1251 -5.9580 -5.9580 -4.2169 -4.2169 -3.6837 -3.6837 -1.4042 -1.4042 6.2939 6.2939 6.5603 6.5603 8.7085 8.7085 9.5539 9.5539 11.3726 11.3726 11.5643 11.5643 11.6082 11.6082 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -19.1251 -19.1251 -5.9580 -5.9580 -4.2169 -4.2169 -3.6837 -3.6837 -1.4042 -1.4042 6.2939 6.2939 6.5603 6.5603 8.7085 8.7085 9.5539 9.5539 11.3726 11.3726 11.5643 11.5643 11.6082 11.6082 k = 0.4909 0.4909-0.0000 ( 1812 PWs) bands (ev): -19.1252 -19.1252 -5.9578 -5.9578 -4.2168 -4.2168 -3.6838 -3.6838 -1.4032 -1.4032 6.2926 6.2926 6.5591 6.5591 8.7056 8.7056 9.5582 9.5582 11.3752 11.3752 11.5679 11.5679 11.6121 11.6121 k = 0.4818 0.4818-0.0000 ( 1812 PWs) bands (ev): -19.1254 -19.1254 -5.9575 -5.9575 -4.2167 -4.2167 -3.6841 -3.6841 -1.4004 -1.4004 6.2886 6.2886 6.5558 6.5558 8.6969 8.6969 9.5710 9.5710 11.3830 11.3830 11.5767 11.5767 11.6253 11.6253 k = 0.4727 0.4727-0.0000 ( 1812 PWs) bands (ev): -19.1257 -19.1257 -5.9569 -5.9569 -4.2165 -4.2165 -3.6846 -3.6846 -1.3957 -1.3957 6.2817 6.2817 6.5509 6.5509 8.6827 8.6827 9.5918 9.5918 11.3960 11.3960 11.5873 11.5873 11.6511 11.6511 k = 0.4636 0.4636-0.0000 ( 1812 PWs) bands (ev): -19.1262 -19.1262 -5.9560 -5.9560 -4.2162 -4.2162 -3.6853 -3.6853 -1.3893 -1.3893 6.2714 6.2714 6.5454 6.5454 8.6636 8.6636 9.6201 9.6201 11.4139 11.4139 11.5982 11.5982 11.6906 11.6906 k = 0.4545 0.4545-0.0000 ( 1812 PWs) bands (ev): -19.1269 -19.1269 -5.9550 -5.9550 -4.2158 -4.2158 -3.6862 -3.6862 -1.3813 -1.3813 6.2573 6.2573 6.5403 6.5403 8.6402 8.6402 9.6550 9.6550 11.4366 11.4366 11.6099 11.6099 11.7426 11.7426 k = 0.4455 0.4455-0.0000 ( 1816 PWs) bands (ev): -19.1276 -19.1276 -5.9536 -5.9536 -4.2153 -4.2153 -3.6872 -3.6872 -1.3718 -1.3718 6.2392 6.2392 6.5364 6.5364 8.6131 8.6131 9.6958 9.6958 11.4638 11.4638 11.6231 11.6231 11.8059 11.8059 k = 0.4364 0.4364-0.0000 ( 1818 PWs) bands (ev): -19.1285 -19.1285 -5.9520 -5.9520 -4.2145 -4.2145 -3.6883 -3.6883 -1.3610 -1.3610 6.2171 6.2171 6.5347 6.5347 8.5830 8.5830 9.7414 9.7414 11.4950 11.4950 11.6380 11.6380 11.8794 11.8794 k = 0.4273 0.4273-0.0000 ( 1820 PWs) bands (ev): -19.1296 -19.1296 -5.9502 -5.9502 -4.2136 -4.2136 -3.6895 -3.6895 -1.3491 -1.3491 6.1915 6.1915 6.5354 6.5354 8.5507 8.5507 9.7910 9.7910 11.5299 11.5299 11.6551 11.6551 11.9621 11.9621 k = 0.4182 0.4182-0.0000 ( 1820 PWs) bands (ev): -19.1307 -19.1307 -5.9481 -5.9481 -4.2123 -4.2123 -3.6907 -3.6907 -1.3364 -1.3364 6.1630 6.1630 6.5388 6.5388 8.5167 8.5167 9.8436 9.8436 11.5675 11.5675 11.6744 11.6744 12.0532 12.0532 k = 0.4091 0.4091-0.0000 ( 1830 PWs) bands (ev): -19.1320 -19.1320 -5.9457 -5.9457 -4.2108 -4.2108 -3.6919 -3.6919 -1.3231 -1.3231 6.1325 6.1325 6.5448 6.5448 8.4817 8.4817 9.8983 9.8983 11.6070 11.6070 11.6961 11.6961 12.1519 12.1519 k = 0.4000 0.4000-0.0000 ( 1822 PWs) bands (ev): -19.1334 -19.1334 -5.9430 -5.9430 -4.2089 -4.2089 -3.6932 -3.6932 -1.3094 -1.3094 6.1010 6.1010 6.5531 6.5531 8.4463 8.4463 9.9542 9.9542 11.6473 11.6473 11.7204 11.7204 12.2576 12.2576 k = 0.3909 0.3909-0.0000 ( 1826 PWs) bands (ev): -19.1349 -19.1349 -5.9401 -5.9401 -4.2067 -4.2067 -3.6944 -3.6944 -1.2957 -1.2957 6.0693 6.0693 6.5638 6.5638 8.4109 8.4109 10.0105 10.0105 11.6870 11.6870 11.7477 11.7477 12.3694 12.3694 k = 0.3818 0.3818-0.0000 ( 1830 PWs) bands (ev): -19.1366 -19.1366 -5.9368 -5.9368 -4.2039 -4.2039 -3.6955 -3.6955 -1.2822 -1.2822 6.0385 6.0385 6.5766 6.5766 8.3760 8.3760 10.0665 10.0665 11.7249 11.7249 11.7779 11.7779 12.4867 12.4867 k = 0.3727 0.3727-0.0000 ( 1826 PWs) bands (ev): -19.1383 -19.1383 -5.9333 -5.9333 -4.2007 -4.2007 -3.6965 -3.6965 -1.2693 -1.2693 6.0092 6.0092 6.5913 6.5913 8.3420 8.3420 10.1214 10.1214 11.7603 11.7603 11.8103 11.8103 12.6088 12.6088 k = 0.3636 0.3636-0.0000 ( 1826 PWs) bands (ev): -19.1401 -19.1401 -5.9294 -5.9294 -4.1970 -4.1970 -3.6974 -3.6974 -1.2571 -1.2571 5.9823 5.9823 6.6079 6.6079 8.3092 8.3092 10.1744 10.1744 11.7935 11.7935 11.8435 11.8435 12.7351 12.7351 k = 0.3545 0.3545-0.0000 ( 1827 PWs) bands (ev): -19.1421 -19.1421 -5.9253 -5.9253 -4.1927 -4.1927 -3.6982 -3.6982 -1.2461 -1.2461 5.9583 5.9583 6.6262 6.6262 8.2779 8.2779 10.2249 10.2249 11.8247 11.8247 11.8762 11.8762 12.8648 12.8648 k = 0.3455 0.3455-0.0000 ( 1821 PWs) bands (ev): -19.1441 -19.1441 -5.9207 -5.9207 -4.1877 -4.1877 -3.6987 -3.6987 -1.2365 -1.2365 5.9380 5.9380 6.6461 6.6461 8.2484 8.2484 10.2721 10.2721 11.8534 11.8534 11.9080 11.9080 12.9973 12.9973 k = 0.3364 0.3364-0.0000 ( 1817 PWs) bands (ev): -19.1462 -19.1462 -5.9159 -5.9159 -4.1821 -4.1821 -3.6991 -3.6991 -1.2285 -1.2285 5.9217 5.9217 6.6678 6.6678 8.2208 8.2208 10.3151 10.3151 11.8781 11.8781 11.9401 11.9401 13.1312 13.1312 k = 0.3273 0.3273-0.0000 ( 1821 PWs) bands (ev): -19.1484 -19.1484 -5.9108 -5.9108 -4.1758 -4.1758 -3.6993 -3.6993 -1.2225 -1.2225 5.9099 5.9099 6.6909 6.6909 8.1953 8.1953 10.3530 10.3530 11.8976 11.8976 11.9741 11.9741 13.2525 13.2525 k = 0.3182 0.3182-0.0000 ( 1829 PWs) bands (ev): -19.1506 -19.1506 -5.9053 -5.9053 -4.1688 -4.1688 -3.6993 -3.6993 -1.2186 -1.2186 5.9031 5.9031 6.7157 6.7157 8.1722 8.1722 10.3851 10.3851 11.9119 11.9119 12.0108 12.0108 13.1449 13.1449 k = 0.3091 0.3091-0.0000 ( 1831 PWs) bands (ev): -19.1530 -19.1530 -5.8995 -5.8995 -4.1610 -4.1610 -3.6991 -3.6991 -1.2171 -1.2171 5.9015 5.9015 6.7420 6.7420 8.1515 8.1515 10.4102 10.4102 11.9223 11.9223 12.0500 12.0500 13.0028 13.0028 k = 0.3000 0.3000-0.0000 ( 1835 PWs) bands (ev): -19.1553 -19.1553 -5.8933 -5.8933 -4.1525 -4.1525 -3.6987 -3.6987 -1.2181 -1.2181 5.9055 5.9055 6.7699 6.7699 8.1332 8.1332 10.4276 10.4276 11.9309 11.9309 12.0915 12.0915 12.8600 12.8600 k = 0.2909 0.2909-0.0000 ( 1835 PWs) bands (ev): -19.1578 -19.1578 -5.8869 -5.8869 -4.1431 -4.1431 -3.6980 -3.6980 -1.2218 -1.2218 5.9152 5.9152 6.7993 6.7993 8.1176 8.1176 10.4365 10.4365 11.9398 11.9398 12.1349 12.1349 12.7175 12.7175 k = 0.2818 0.2818-0.0000 ( 1835 PWs) bands (ev): -19.1602 -19.1602 -5.8801 -5.8801 -4.1329 -4.1329 -3.6971 -3.6971 -1.2283 -1.2283 5.9309 5.9309 6.8302 6.8302 8.1045 8.1045 10.4362 10.4362 11.9507 11.9507 12.1799 12.1799 12.5755 12.5755 k = 0.2727 0.2727-0.0000 ( 1841 PWs) bands (ev): -19.1627 -19.1627 -5.8731 -5.8731 -4.1219 -4.1219 -3.6960 -3.6960 -1.2377 -1.2377 5.9525 5.9525 6.8628 6.8628 8.0942 8.0942 10.4267 10.4267 11.9651 11.9651 12.2257 12.2257 12.4350 12.4350 k = 0.2636 0.2636-0.0000 ( 1843 PWs) bands (ev): -19.1652 -19.1652 -5.8657 -5.8657 -4.1101 -4.1101 -3.6946 -3.6946 -1.2500 -1.2500 5.9802 5.9802 6.8969 6.8969 8.0864 8.0864 10.4081 10.4081 11.9837 11.9837 12.2594 12.2594 12.3091 12.3091 k = 0.2545 0.2545-0.0000 ( 1835 PWs) bands (ev): -19.1678 -19.1678 -5.8581 -5.8581 -4.0973 -4.0973 -3.6930 -3.6930 -1.2653 -1.2653 6.0139 6.0139 6.9327 6.9327 8.0814 8.0814 10.3809 10.3809 12.0050 12.0050 12.1508 12.1508 12.3301 12.3301 k = 0.2455 0.2455-0.0000 ( 1835 PWs) bands (ev): -19.1703 -19.1703 -5.8503 -5.8503 -4.0838 -4.0838 -3.6912 -3.6912 -1.2835 -1.2835 6.0535 6.0535 6.9702 6.9702 8.0790 8.0790 10.3460 10.3460 11.9887 11.9887 12.0582 12.0582 12.3797 12.3797 k = 0.2364 0.2364-0.0000 ( 1841 PWs) bands (ev): -19.1728 -19.1728 -5.8423 -5.8423 -4.0694 -4.0694 -3.6892 -3.6892 -1.3046 -1.3046 6.0990 6.0990 7.0094 7.0094 8.0792 8.0792 10.3044 10.3044 11.8628 11.8628 12.0798 12.0798 12.4315 12.4315 k = 0.2273 0.2273-0.0000 ( 1837 PWs) bands (ev): -19.1754 -19.1754 -5.8340 -5.8340 -4.0541 -4.0541 -3.6870 -3.6870 -1.3284 -1.3284 6.1501 6.1501 7.0504 7.0504 8.0819 8.0819 10.2573 10.2573 11.7268 11.7268 12.1163 12.1163 12.4845 12.4845 k = 0.2182 0.2182-0.0000 ( 1841 PWs) bands (ev): -19.1779 -19.1779 -5.8256 -5.8256 -4.0381 -4.0381 -3.6846 -3.6846 -1.3549 -1.3549 6.2065 6.2065 7.0933 7.0933 8.0872 8.0872 10.2057 10.2057 11.5906 11.5906 12.1571 12.1571 12.5385 12.5385 k = 0.2091 0.2091-0.0000 ( 1845 PWs) bands (ev): -19.1804 -19.1804 -5.8171 -5.8171 -4.0212 -4.0212 -3.6820 -3.6820 -1.3838 -1.3838 6.2681 6.2681 7.1382 7.1382 8.0949 8.0949 10.1509 10.1509 11.4554 11.4554 12.2003 12.2003 12.5933 12.5933 k = 0.2000 0.2000-0.0000 ( 1845 PWs) bands (ev): -19.1828 -19.1828 -5.8085 -5.8085 -4.0035 -4.0035 -3.6793 -3.6793 -1.4150 -1.4150 6.3343 6.3343 7.1851 7.1851 8.1049 8.1049 10.0937 10.0937 11.3215 11.3215 12.2446 12.2446 12.6487 12.6487 k = 0.1909 0.1909-0.0000 ( 1833 PWs) bands (ev): -19.1852 -19.1852 -5.7999 -5.7999 -3.9851 -3.9851 -3.6765 -3.6765 -1.4483 -1.4483 6.4049 6.4049 7.2342 7.2342 8.1171 8.1171 10.0350 10.0350 11.1890 11.1890 12.2889 12.2889 12.7044 12.7044 k = 0.1818 0.1818-0.0000 ( 1841 PWs) bands (ev): -19.1876 -19.1876 -5.7912 -5.7912 -3.9660 -3.9660 -3.6735 -3.6735 -1.4834 -1.4834 6.4792 6.4792 7.2857 7.2857 8.1315 8.1315 9.9756 9.9756 11.0582 11.0582 12.3319 12.3319 12.7604 12.7604 k = 0.1727 0.1727-0.0000 ( 1841 PWs) bands (ev): -19.1899 -19.1899 -5.7826 -5.7826 -3.9462 -3.9462 -3.6705 -3.6705 -1.5202 -1.5202 6.5568 6.5568 7.3396 7.3396 8.1480 8.1480 9.9162 9.9162 10.9291 10.9291 12.3724 12.3724 12.8164 12.8164 k = 0.1636 0.1636-0.0000 ( 1843 PWs) bands (ev): -19.1922 -19.1922 -5.7741 -5.7741 -3.9258 -3.9258 -3.6674 -3.6674 -1.5583 -1.5583 6.6371 6.6371 7.3962 7.3962 8.1663 8.1663 9.8572 9.8572 10.8020 10.8020 12.4089 12.4089 12.8721 12.8721 k = 0.1545 0.1545-0.0000 ( 1841 PWs) bands (ev): -19.1943 -19.1943 -5.7657 -5.7657 -3.9049 -3.9049 -3.6642 -3.6642 -1.5974 -1.5974 6.7192 6.7192 7.4557 7.4557 8.1864 8.1864 9.7992 9.7992 10.6770 10.6770 12.4400 12.4400 12.9275 12.9275 k = 0.1455 0.1455-0.0000 ( 1841 PWs) bands (ev): -19.1964 -19.1964 -5.7575 -5.7575 -3.8835 -3.8835 -3.6611 -3.6611 -1.6373 -1.6373 6.8025 6.8025 7.5183 7.5183 8.2082 8.2082 9.7425 9.7425 10.5541 10.5541 12.4639 12.4639 12.9820 12.9820 k = 0.1364 0.1364-0.0000 ( 1841 PWs) bands (ev): -19.1984 -19.1984 -5.7496 -5.7496 -3.8618 -3.8618 -3.6579 -3.6579 -1.6776 -1.6776 6.8862 6.8862 7.5842 7.5842 8.2316 8.2316 9.6874 9.6874 10.4337 10.4337 12.4789 12.4789 13.0356 13.0356 k = 0.1273 0.1273-0.0000 ( 1837 PWs) bands (ev): -19.2003 -19.2003 -5.7418 -5.7418 -3.8399 -3.8399 -3.6548 -3.6548 -1.7180 -1.7180 6.9693 6.9693 7.6535 7.6535 8.2564 8.2564 9.6341 9.6341 10.3157 10.3157 12.4831 12.4831 13.0879 13.0879 k = 0.1182 0.1182-0.0000 ( 1841 PWs) bands (ev): -19.2021 -19.2021 -5.7344 -5.7344 -3.8180 -3.8180 -3.6517 -3.6517 -1.7581 -1.7581 7.0510 7.0510 7.7263 7.7263 8.2825 8.2825 9.5828 9.5828 10.2005 10.2005 12.4745 12.4745 13.1386 13.1386 k = 0.1091 0.1091-0.0000 ( 1841 PWs) bands (ev): -19.2038 -19.2038 -5.7274 -5.7274 -3.7961 -3.7961 -3.6488 -3.6488 -1.7977 -1.7977 7.1305 7.1305 7.8025 7.8025 8.3099 8.3099 9.5336 9.5336 10.0880 10.0880 12.4517 12.4517 13.1873 13.1873 k = 0.1000 0.1000-0.0000 ( 1841 PWs) bands (ev): -19.2054 -19.2054 -5.7207 -5.7207 -3.7745 -3.7745 -3.6459 -3.6459 -1.8362 -1.8362 7.2069 7.2069 7.8820 7.8820 8.3383 8.3383 9.4866 9.4866 9.9787 9.9787 12.4142 12.4142 13.2337 13.2337 k = 0.0909 0.0909-0.0000 ( 1837 PWs) bands (ev): -19.2069 -19.2069 -5.7145 -5.7145 -3.7534 -3.7534 -3.6432 -3.6432 -1.8734 -1.8734 7.2794 7.2794 7.9642 7.9642 8.3678 8.3678 9.4419 9.4419 9.8726 9.8726 12.3627 12.3627 13.2773 13.2773 k = 0.0818 0.0818-0.0000 ( 1833 PWs) bands (ev): -19.2082 -19.2082 -5.7088 -5.7088 -3.7331 -3.7331 -3.6407 -3.6407 -1.9088 -1.9088 7.3475 7.3475 8.0484 8.0484 8.3983 8.3983 9.3995 9.3995 9.7702 9.7702 12.2996 12.2996 13.3177 13.3177 k = 0.0727 0.0727-0.0000 ( 1831 PWs) bands (ev): -19.2094 -19.2094 -5.7036 -5.7036 -3.7138 -3.7138 -3.6384 -3.6384 -1.9421 -1.9421 7.4105 7.4105 8.1336 8.1336 8.4295 8.4295 9.3593 9.3593 9.6716 9.6716 12.2283 12.2283 13.3544 13.3544 k = 0.0636 0.0636-0.0000 ( 1831 PWs) bands (ev): -19.2105 -19.2105 -5.6989 -5.6989 -3.6957 -3.6957 -3.6363 -3.6363 -1.9727 -1.9727 7.4679 7.4679 8.2187 8.2187 8.4614 8.4614 9.3213 9.3213 9.5774 9.5774 12.1528 12.1528 13.3870 13.3870 k = 0.0545 0.0545-0.0000 ( 1831 PWs) bands (ev): -19.2114 -19.2114 -5.6947 -5.6947 -3.6793 -3.6793 -3.6344 -3.6344 -2.0003 -2.0003 7.5192 7.5192 8.3021 8.3021 8.4935 8.4935 9.2857 9.2857 9.4882 9.4882 12.0773 12.0773 13.4149 13.4149 k = 0.0455 0.0455-0.0000 ( 1835 PWs) bands (ev): -19.2122 -19.2122 -5.6912 -5.6912 -3.6647 -3.6647 -3.6328 -3.6328 -2.0245 -2.0245 7.5639 7.5639 8.3820 8.3820 8.5252 8.5252 9.2526 9.2526 9.4048 9.4048 12.0058 12.0058 13.4375 13.4375 k = 0.0364 0.0364-0.0000 ( 1835 PWs) bands (ev): -19.2129 -19.2129 -5.6883 -5.6883 -3.6522 -3.6522 -3.6314 -3.6314 -2.0450 -2.0450 7.6013 7.6013 8.4564 8.4564 8.5556 8.5556 9.2227 9.2227 9.3286 9.3286 11.9419 11.9419 13.4546 13.4546 k = 0.0273 0.0273-0.0000 ( 1841 PWs) bands (ev): -19.2134 -19.2134 -5.6860 -5.6860 -3.6423 -3.6423 -3.6304 -3.6304 -2.0612 -2.0612 7.6311 7.6311 8.5225 8.5225 8.5831 8.5831 9.1967 9.1967 9.2617 9.2617 11.8886 11.8886 13.4663 13.4663 k = 0.0182 0.0182-0.0000 ( 1839 PWs) bands (ev): -19.2138 -19.2138 -5.6844 -5.6844 -3.6349 -3.6349 -3.6296 -3.6296 -2.0731 -2.0731 7.6527 7.6527 8.5763 8.5763 8.6055 8.6055 9.1761 9.1761 9.2075 9.2075 11.8487 11.8487 13.4736 13.4736 k = 0.0091 0.0091-0.0000 ( 1839 PWs) bands (ev): -19.2140 -19.2140 -5.6834 -5.6834 -3.6305 -3.6305 -3.6291 -3.6291 -2.0803 -2.0803 7.6658 7.6658 8.6126 8.6126 8.6204 8.6204 9.1627 9.1627 9.1711 9.1711 11.8239 11.8239 13.4774 13.4774 k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -19.2141 -19.2141 -5.6830 -5.6830 -3.6290 -3.6290 -3.6290 -3.6290 -2.0827 -2.0827 7.6702 7.6702 8.6257 8.6257 8.6257 8.6257 9.1580 9.1580 9.1580 9.1580 11.8155 11.8155 13.4785 13.4785 k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -19.2141 -19.2141 -5.6830 -5.6830 -3.6290 -3.6290 -3.6290 -3.6290 -2.0827 -2.0827 7.6702 7.6702 8.6257 8.6257 8.6257 8.6257 9.1580 9.1580 9.1580 9.1580 11.8155 11.8155 13.4785 13.4785 k = 0.0075 0.0075 0.0075 ( 1839 PWs) bands (ev): -19.2140 -19.2140 -5.6834 -5.6834 -3.6304 -3.6304 -3.6293 -3.6293 -2.0803 -2.0803 7.6658 7.6658 8.6163 8.6163 8.6164 8.6164 9.1652 9.1652 9.1688 9.1688 11.8240 11.8240 13.4771 13.4771 k = 0.0149 0.0149 0.0149 ( 1839 PWs) bands (ev): -19.2138 -19.2138 -5.6844 -5.6844 -3.6344 -3.6344 -3.6302 -3.6302 -2.0730 -2.0730 7.6526 7.6526 8.5898 8.5898 8.5904 8.5904 9.1861 9.1861 9.1992 9.1992 11.8489 11.8489 13.4729 13.4729 k = 0.0224 0.0224 0.0224 ( 1836 PWs) bands (ev): -19.2134 -19.2134 -5.6860 -5.6860 -3.6411 -3.6411 -3.6316 -3.6316 -2.0610 -2.0610 7.6312 7.6312 8.5481 8.5481 8.5521 8.5521 9.2187 9.2187 9.2448 9.2448 11.8890 11.8890 13.4659 13.4659 k = 0.0299 0.0299 0.0299 ( 1839 PWs) bands (ev): -19.2129 -19.2129 -5.6883 -5.6883 -3.6503 -3.6503 -3.6337 -3.6337 -2.0446 -2.0446 7.6022 7.6022 8.4942 8.4942 8.5058 8.5058 9.2610 9.2610 9.3013 9.3013 11.9421 11.9421 13.4563 13.4563 k = 0.0373 0.0373 0.0373 ( 1833 PWs) bands (ev): -19.2122 -19.2122 -5.6913 -5.6913 -3.6616 -3.6616 -3.6363 -3.6363 -2.0240 -2.0240 7.5664 7.5664 8.4310 8.4310 8.4547 8.4547 9.3112 9.3112 9.3653 9.3653 12.0057 12.0057 13.4443 13.4443 k = 0.0448 0.0448 0.0448 ( 1833 PWs) bands (ev): -19.2114 -19.2114 -5.6948 -5.6948 -3.6749 -3.6749 -3.6395 -3.6395 -1.9995 -1.9995 7.5246 7.5246 8.3607 8.3607 8.4006 8.4006 9.3682 9.3682 9.4348 9.4348 12.0768 12.0768 13.4299 13.4299 k = 0.0522 0.0522 0.0522 ( 1827 PWs) bands (ev): -19.2104 -19.2104 -5.6989 -5.6989 -3.6898 -3.6898 -3.6433 -3.6433 -1.9717 -1.9717 7.4778 7.4778 8.2855 8.2855 8.3449 8.3449 9.4307 9.4307 9.5084 9.5084 12.1527 12.1527 13.4136 13.4136 k = 0.0597 0.0597 0.0597 ( 1830 PWs) bands (ev): -19.2093 -19.2093 -5.7036 -5.7036 -3.7060 -3.7060 -3.6476 -3.6476 -1.9409 -1.9409 7.4268 7.4268 8.2071 8.2071 8.2884 8.2884 9.4980 9.4980 9.5850 9.5850 12.2308 12.2308 13.3955 13.3955 k = 0.0672 0.0672 0.0672 ( 1830 PWs) bands (ev): -19.2081 -19.2081 -5.7088 -5.7088 -3.7233 -3.7233 -3.6524 -3.6524 -1.9075 -1.9075 7.3723 7.3723 8.1270 8.1270 8.2314 8.2314 9.5694 9.5694 9.6640 9.6640 12.3089 12.3089 13.3762 13.3762 k = 0.0746 0.0746 0.0746 ( 1836 PWs) bands (ev): -19.2067 -19.2067 -5.7144 -5.7144 -3.7415 -3.7415 -3.6578 -3.6578 -1.8720 -1.8720 7.3150 7.3150 8.0464 8.0464 8.1743 8.1743 9.6442 9.6442 9.7449 9.7449 12.3854 12.3854 13.3559 13.3559 k = 0.0821 0.0821 0.0821 ( 1830 PWs) bands (ev): -19.2052 -19.2052 -5.7205 -5.7205 -3.7601 -3.7601 -3.6636 -3.6636 -1.8348 -1.8348 7.2557 7.2557 7.9664 7.9664 8.1172 8.1172 9.7219 9.7219 9.8272 9.8272 12.4592 12.4592 13.3353 13.3353 k = 0.0896 0.0896 0.0896 ( 1836 PWs) bands (ev): -19.2036 -19.2036 -5.7270 -5.7270 -3.7790 -3.7790 -3.6699 -3.6699 -1.7963 -1.7963 7.1950 7.1950 7.8875 7.8875 8.0601 8.0601 9.8018 9.8018 9.9106 9.9106 12.5296 12.5296 13.3149 13.3149 k = 0.0970 0.0970 0.0970 ( 1830 PWs) bands (ev): -19.2018 -19.2018 -5.7339 -5.7339 -3.7981 -3.7981 -3.6766 -3.6766 -1.7570 -1.7570 7.1337 7.1337 7.8105 7.8105 8.0031 8.0031 9.8836 9.8836 9.9946 9.9946 12.5965 12.5965 13.2953 13.2953 k = 0.1045 0.1045 0.1045 ( 1830 PWs) bands (ev): -19.2000 -19.2000 -5.7410 -5.7410 -3.8170 -3.8170 -3.6838 -3.6838 -1.7172 -1.7172 7.0725 7.0725 7.7355 7.7355 7.9461 7.9461 9.9668 9.9668 10.0790 10.0790 12.6597 12.6597 13.2772 13.2772 k = 0.1119 0.1119 0.1119 ( 1833 PWs) bands (ev): -19.1980 -19.1980 -5.7484 -5.7484 -3.8356 -3.8356 -3.6913 -3.6913 -1.6773 -1.6773 7.0119 7.0119 7.6627 7.6627 7.8891 7.8891 10.0508 10.0508 10.1633 10.1633 12.7195 12.7195 13.2612 13.2612 k = 0.1194 0.1194 0.1194 ( 1833 PWs) bands (ev): -19.1959 -19.1959 -5.7561 -5.7561 -3.8539 -3.8539 -3.6993 -3.6993 -1.6376 -1.6376 6.9527 6.9527 7.5923 7.5923 7.8320 7.8320 10.1353 10.1353 10.2473 10.2473 12.7761 12.7761 13.2482 13.2571 k = 0.1269 0.1269 0.1269 ( 1833 PWs) bands (ev): -19.1937 -19.1937 -5.7639 -5.7639 -3.8716 -3.8716 -3.7075 -3.7075 -1.5985 -1.5985 6.8955 6.8955 7.5242 7.5242 7.7748 7.7748 10.2197 10.2197 10.3307 10.3307 12.8297 12.8297 13.2385 13.2393 k = 0.1343 0.1343 0.1343 ( 1833 PWs) bands (ev): -19.1914 -19.1914 -5.7719 -5.7719 -3.8887 -3.8887 -3.7161 -3.7161 -1.5602 -1.5602 6.8407 6.8407 7.4584 7.4584 7.7173 7.7173 10.3037 10.3037 10.4130 10.4130 12.8803 12.8803 13.2256 13.2257 k = 0.1418 0.1418 0.1418 ( 1839 PWs) bands (ev): -19.1890 -19.1890 -5.7799 -5.7799 -3.9051 -3.9051 -3.7250 -3.7250 -1.5231 -1.5231 6.7887 6.7887 7.3949 7.3949 7.6594 7.6594 10.3867 10.3867 10.4940 10.4940 12.9276 12.9276 13.2164 13.2164 k = 0.1493 0.1493 0.1493 ( 1833 PWs) bands (ev): -19.1865 -19.1865 -5.7880 -5.7880 -3.9207 -3.9207 -3.7342 -3.7342 -1.4873 -1.4873 6.7399 6.7399 7.3336 7.3336 7.6012 7.6012 10.4683 10.4683 10.5734 10.5734 12.9714 12.9714 13.2123 13.2124 k = 0.1567 0.1567 0.1567 ( 1833 PWs) bands (ev): -19.1839 -19.1839 -5.7961 -5.7961 -3.9354 -3.9354 -3.7436 -3.7436 -1.4532 -1.4532 6.6944 6.6944 7.2746 7.2746 7.5424 7.5424 10.5483 10.5483 10.6509 10.6509 13.0109 13.0109 13.2141 13.2141 k = 0.1642 0.1642 0.1642 ( 1845 PWs) bands (ev): -19.1813 -19.1813 -5.8043 -5.8043 -3.9494 -3.9494 -3.7532 -3.7532 -1.4208 -1.4208 6.6523 6.6523 7.2179 7.2179 7.4832 7.4832 10.6261 10.6261 10.7263 10.7263 13.0450 13.0450 13.2220 13.2220 k = 0.1716 0.1716 0.1716 ( 1839 PWs) bands (ev): -19.1786 -19.1786 -5.8123 -5.8123 -3.9623 -3.9623 -3.7630 -3.7630 -1.3904 -1.3904 6.6133 6.6133 7.1639 7.1639 7.4234 7.4234 10.7016 10.7016 10.7996 10.7996 13.0720 13.0720 13.2362 13.2362 k = 0.1791 0.1791 0.1791 ( 1833 PWs) bands (ev): -19.1758 -19.1758 -5.8203 -5.8203 -3.9744 -3.9744 -3.7729 -3.7729 -1.3620 -1.3620 6.5771 6.5771 7.1128 7.1128 7.3629 7.3629 10.7745 10.7745 10.8706 10.8706 13.0893 13.0893 13.2568 13.2568 k = 0.1866 0.1866 0.1866 ( 1833 PWs) bands (ev): -19.1730 -19.1730 -5.8282 -5.8282 -3.9856 -3.9856 -3.7829 -3.7829 -1.3358 -1.3358 6.5433 6.5433 7.0650 7.0650 7.3019 7.3019 10.8446 10.8446 10.9393 10.9393 13.0927 13.0927 13.2842 13.2842 k = 0.1940 0.1940 0.1940 ( 1845 PWs) bands (ev): -19.1701 -19.1701 -5.8359 -5.8359 -3.9958 -3.9958 -3.7931 -3.7931 -1.3118 -1.3118 6.5109 6.5109 7.0210 7.0210 7.2402 7.2402 10.9121 10.9121 11.0060 11.0060 13.0771 13.0771 13.3189 13.3189 k = 0.2015 0.2015 0.2015 ( 1839 PWs) bands (ev): -19.1672 -19.1672 -5.8435 -5.8435 -4.0050 -4.0050 -3.8033 -3.8033 -1.2899 -1.2899 6.4792 6.4792 6.9816 6.9816 7.1780 7.1780 10.9768 10.9768 11.0708 11.0708 13.0374 13.0374 13.3612 13.3612 k = 0.2090 0.2090 0.2090 ( 1839 PWs) bands (ev): -19.1642 -19.1642 -5.8510 -5.8510 -4.0134 -4.0134 -3.8135 -3.8135 -1.2702 -1.2702 6.4471 6.4471 6.9473 6.9473 7.1152 7.1152 11.0391 11.0391 11.1340 11.1340 12.9712 12.9712 13.4110 13.4110 k = 0.2164 0.2164 0.2164 ( 1830 PWs) bands (ev): -19.1612 -19.1612 -5.8583 -5.8583 -4.0208 -4.0208 -3.8238 -3.8238 -1.2525 -1.2525 6.4136 6.4136 6.9186 6.9186 7.0519 7.0519 11.0992 11.0992 11.1958 11.1958 12.8796 12.8796 13.4676 13.4676 k = 0.2239 0.2239 0.2239 ( 1830 PWs) bands (ev): -19.1582 -19.1582 -5.8654 -5.8654 -4.0274 -4.0274 -3.8340 -3.8340 -1.2369 -1.2369 6.3779 6.3779 6.8958 6.8958 6.9882 6.9882 11.1574 11.1574 11.2568 11.2568 12.7671 12.7671 13.5307 13.5307 k = 0.2313 0.2313 0.2313 ( 1830 PWs) bands (ev): -19.1552 -19.1552 -5.8723 -5.8723 -4.0332 -4.0332 -3.8442 -3.8442 -1.2232 -1.2232 6.3395 6.3395 6.8788 6.8788 6.9241 6.9241 11.2141 11.2141 11.3172 11.3172 12.6403 12.6403 13.5993 13.5993 k = 0.2388 0.2388 0.2388 ( 1836 PWs) bands (ev): -19.1522 -19.1522 -5.8790 -5.8790 -4.0381 -4.0381 -3.8543 -3.8543 -1.2112 -1.2112 6.2982 6.2982 6.8598 6.8598 6.8669 6.8669 11.2697 11.2697 11.3775 11.3775 12.5056 12.5056 13.6729 13.6729 k = 0.2463 0.2463 0.2463 ( 1824 PWs) bands (ev): -19.1492 -19.1492 -5.8855 -5.8855 -4.0423 -4.0423 -3.8644 -3.8644 -1.2007 -1.2007 6.2541 6.2541 6.7953 6.7953 6.8592 6.8592 11.3247 11.3247 11.4381 11.4381 12.3685 12.3685 13.7507 13.7507 k = 0.2537 0.2537 0.2537 ( 1824 PWs) bands (ev): -19.1461 -19.1461 -5.8918 -5.8918 -4.0458 -4.0458 -3.8743 -3.8743 -1.1916 -1.1916 6.2076 6.2076 6.7309 6.7309 6.8545 6.8545 11.3793 11.3793 11.4994 11.4994 12.2337 12.2337 13.8319 13.8319 k = 0.2612 0.2612 0.2612 ( 1824 PWs) bands (ev): -19.1431 -19.1431 -5.8979 -5.8979 -4.0486 -4.0486 -3.8841 -3.8841 -1.1837 -1.1837 6.1589 6.1589 6.6665 6.6665 6.8513 6.8513 11.4338 11.4338 11.5616 11.5616 12.1048 12.1048 13.9158 13.9158 k = 0.2687 0.2687 0.2687 ( 1824 PWs) bands (ev): -19.1401 -19.1401 -5.9038 -5.9038 -4.0507 -4.0507 -3.8937 -3.8937 -1.1767 -1.1767 6.1087 6.1087 6.6024 6.6024 6.8480 6.8480 11.4881 11.4881 11.6251 11.6251 11.9852 11.9852 14.0016 14.0016 k = 0.2761 0.2761 0.2761 ( 1812 PWs) bands (ev): -19.1372 -19.1372 -5.9095 -5.9095 -4.0524 -4.0524 -3.9032 -3.9032 -1.1703 -1.1703 6.0572 6.0572 6.5387 6.5387 6.8432 6.8432 11.5416 11.5416 11.6902 11.6902 11.8783 11.8783 14.0888 14.0888 k = 0.2836 0.2836 0.2836 ( 1812 PWs) bands (ev): -19.1342 -19.1342 -5.9151 -5.9151 -4.0535 -4.0535 -3.9125 -3.9125 -1.1645 -1.1645 6.0049 6.0049 6.4755 6.4755 6.8353 6.8353 11.5904 11.5904 11.7571 11.7571 11.7903 11.7903 14.1766 14.1766 k = 0.2910 0.2910 0.2910 ( 1809 PWs) bands (ev): -19.1313 -19.1313 -5.9204 -5.9204 -4.0543 -4.0543 -3.9216 -3.9216 -1.1590 -1.1590 5.9521 5.9521 6.4130 6.4130 6.8231 6.8231 11.6154 11.6154 11.7422 11.7422 11.8259 11.8259 14.2645 14.2645 k = 0.2985 0.2985 0.2985 ( 1827 PWs) bands (ev): -19.1285 -19.1285 -5.9256 -5.9256 -4.0546 -4.0546 -3.9304 -3.9304 -1.1535 -1.1535 5.8991 5.8991 6.3513 6.3513 6.8054 6.8054 11.5888 11.5888 11.7633 11.7633 11.8968 11.8968 14.3519 14.3519 k = 0.3060 0.3060 0.3060 ( 1827 PWs) bands (ev): -19.1257 -19.1257 -5.9305 -5.9305 -4.0547 -4.0547 -3.9390 -3.9390 -1.1479 -1.1479 5.8462 5.8462 6.2905 6.2905 6.7811 6.7811 11.5490 11.5490 11.8166 11.8166 11.9699 11.9699 14.4385 14.4385 k = 0.3134 0.3134 0.3134 ( 1827 PWs) bands (ev): -19.1229 -19.1229 -5.9353 -5.9353 -4.0545 -4.0545 -3.9474 -3.9474 -1.1419 -1.1419 5.7935 5.7935 6.2308 6.2308 6.7496 6.7496 11.5199 11.5199 11.8790 11.8790 12.0452 12.0452 14.5237 14.5237 k = 0.3209 0.3209 0.3209 ( 1830 PWs) bands (ev): -19.1203 -19.1203 -5.9399 -5.9399 -4.0541 -4.0541 -3.9555 -3.9555 -1.1355 -1.1355 5.7413 5.7413 6.1723 6.1723 6.7106 6.7106 11.5065 11.5065 11.9459 11.9459 12.1229 12.1229 14.6073 14.6073 k = 0.3284 0.3284 0.3284 ( 1830 PWs) bands (ev): -19.1176 -19.1176 -5.9444 -5.9444 -4.0536 -4.0536 -3.9633 -3.9633 -1.1284 -1.1284 5.6898 5.6898 6.1152 6.1152 6.6640 6.6640 11.5100 11.5100 12.0160 12.0160 12.2030 12.2030 14.6888 14.6888 k = 0.3358 0.3358 0.3358 ( 1830 PWs) bands (ev): -19.1151 -19.1151 -5.9487 -5.9487 -4.0531 -4.0531 -3.9709 -3.9709 -1.1206 -1.1206 5.6391 5.6391 6.0596 6.0596 6.6101 6.6101 11.5305 11.5305 12.0891 12.0891 12.2853 12.2853 14.7681 14.7681 k = 0.3433 0.3433 0.3433 ( 1824 PWs) bands (ev): -19.1126 -19.1126 -5.9528 -5.9528 -4.0525 -4.0525 -3.9781 -3.9781 -1.1120 -1.1120 5.5894 5.5894 6.0055 6.0055 6.5495 6.5495 11.5676 11.5676 12.1650 12.1650 12.3699 12.3699 14.8448 14.8448 k = 0.3507 0.3507 0.3507 ( 1824 PWs) bands (ev): -19.1102 -19.1102 -5.9567 -5.9567 -4.0519 -4.0519 -3.9851 -3.9851 -1.1025 -1.1025 5.5407 5.5407 5.9532 5.9532 6.4829 6.4829 11.6204 11.6204 12.2435 12.2435 12.4568 12.4568 14.9187 14.9187 k = 0.3582 0.3582 0.3582 ( 1821 PWs) bands (ev): -19.1079 -19.1079 -5.9605 -5.9605 -4.0513 -4.0513 -3.9917 -3.9917 -1.0920 -1.0920 5.4931 5.4931 5.9028 5.9028 6.4114 6.4114 11.6877 11.6877 12.3247 12.3247 12.5457 12.5457 14.9895 14.9895 k = 0.3657 0.3657 0.3657 ( 1827 PWs) bands (ev): -19.1057 -19.1057 -5.9641 -5.9641 -4.0508 -4.0508 -3.9980 -3.9980 -1.0807 -1.0807 5.4469 5.4469 5.8543 5.8543 6.3361 6.3361 11.7683 11.7683 12.4085 12.4085 12.6367 12.6367 15.0571 15.0571 k = 0.3731 0.3731 0.3731 ( 1827 PWs) bands (ev): -19.1036 -19.1036 -5.9676 -5.9676 -4.0504 -4.0504 -4.0040 -4.0040 -1.0685 -1.0685 5.4019 5.4019 5.8078 5.8078 6.2580 6.2580 11.8607 11.8607 12.4948 12.4948 12.7295 12.7295 15.1212 15.1212 k = 0.3806 0.3806 0.3806 ( 1826 PWs) bands (ev): -19.1016 -19.1016 -5.9709 -5.9709 -4.0502 -4.0502 -4.0097 -4.0097 -1.0555 -1.0555 5.3583 5.3583 5.7635 5.7635 6.1784 6.1784 11.9634 11.9634 12.5837 12.5837 12.8240 12.8240 15.1816 15.1816 k = 0.3881 0.3881 0.3881 ( 1823 PWs) bands (ev): -19.0997 -19.0997 -5.9740 -5.9740 -4.0500 -4.0500 -4.0150 -4.0150 -1.0418 -1.0418 5.3162 5.3162 5.7214 5.7214 6.0984 6.0984 12.0748 12.0748 12.6753 12.6753 12.9200 12.9200 15.2383 15.2383 k = 0.3955 0.3955 0.3955 ( 1826 PWs) bands (ev): -19.0979 -19.0979 -5.9769 -5.9769 -4.0500 -4.0500 -4.0200 -4.0200 -1.0275 -1.0275 5.2755 5.2755 5.6816 5.6816 6.0191 6.0191 12.1931 12.1931 12.7696 12.7696 13.0172 13.0172 15.2910 15.2910 k = 0.4030 0.4030 0.4030 ( 1826 PWs) bands (ev): -19.0962 -19.0962 -5.9797 -5.9797 -4.0500 -4.0500 -4.0247 -4.0247 -1.0129 -1.0129 5.2364 5.2364 5.6443 5.6443 5.9417 5.9417 12.3165 12.3165 12.8668 12.8668 13.1152 13.1152 15.3395 15.3395 k = 0.4104 0.4104 0.4104 ( 1826 PWs) bands (ev): -19.0946 -19.0946 -5.9822 -5.9822 -4.0502 -4.0502 -4.0290 -4.0290 -0.9980 -0.9980 5.1988 5.1988 5.6094 5.6094 5.8670 5.8670 12.4428 12.4428 12.9670 12.9670 13.2139 13.2139 15.3837 15.3837 k = 0.4179 0.4179 0.4179 ( 1826 PWs) bands (ev): -19.0931 -19.0931 -5.9846 -5.9846 -4.0505 -4.0505 -4.0330 -4.0330 -0.9830 -0.9830 5.1629 5.1629 5.5770 5.5770 5.7961 5.7961 12.5699 12.5699 13.0707 13.0707 13.3125 13.3125 15.4235 15.4235 k = 0.4254 0.4254 0.4254 ( 1832 PWs) bands (ev): -19.0918 -19.0918 -5.9868 -5.9868 -4.0508 -4.0508 -4.0366 -4.0366 -0.9683 -0.9683 5.1286 5.1286 5.5473 5.5473 5.7297 5.7297 12.6952 12.6952 13.1780 13.1780 13.4107 13.4107 15.4584 15.4584 k = 0.4328 0.4328 0.4328 ( 1826 PWs) bands (ev): -19.0905 -19.0905 -5.9888 -5.9888 -4.0512 -4.0512 -4.0399 -4.0399 -0.9540 -0.9540 5.0963 5.0963 5.5202 5.5202 5.6684 5.6684 12.8163 12.8163 13.2891 13.2891 13.5076 13.5076 15.4883 15.4883 k = 0.4403 0.4403 0.4403 ( 1820 PWs) bands (ev): -19.0894 -19.0894 -5.9907 -5.9907 -4.0516 -4.0516 -4.0428 -4.0428 -0.9404 -0.9404 5.0659 5.0659 5.4958 5.4958 5.6129 5.6129 12.9308 12.9308 13.4034 13.4034 13.6025 13.6025 15.5127 15.5127 k = 0.4478 0.4478 0.4478 ( 1823 PWs) bands (ev): -19.0885 -19.0885 -5.9923 -5.9923 -4.0520 -4.0520 -4.0454 -4.0454 -0.9277 -0.9277 5.0379 5.0379 5.4742 5.4742 5.5636 5.5636 13.0366 13.0366 13.5199 13.5199 13.6941 13.6941 15.5311 15.5311 k = 0.4552 0.4552 0.4552 ( 1835 PWs) bands (ev): -19.0876 -19.0876 -5.9937 -5.9937 -4.0525 -4.0525 -4.0477 -4.0477 -0.9161 -0.9161 5.0124 5.0124 5.4554 5.4554 5.5208 5.5208 13.1320 13.1320 13.6361 13.6361 13.7809 13.7809 15.5431 15.5431 k = 0.4627 0.4627 0.4627 ( 1844 PWs) bands (ev): -19.0869 -19.0869 -5.9949 -5.9949 -4.0529 -4.0529 -4.0496 -4.0496 -0.9058 -0.9058 4.9899 4.9899 5.4395 5.4395 5.4846 5.4846 13.2157 13.2157 13.7487 13.7487 13.8613 13.8613 15.5479 15.5479 k = 0.4701 0.4701 0.4701 ( 1856 PWs) bands (ev): -19.0863 -19.0863 -5.9958 -5.9958 -4.0533 -4.0533 -4.0512 -4.0512 -0.8972 -0.8972 4.9708 4.9708 5.4264 5.4264 5.4551 5.4551 13.2866 13.2866 13.8533 13.8533 13.9329 13.9329 15.5454 15.5454 k = 0.4776 0.4776 0.4776 ( 1856 PWs) bands (ev): -19.0859 -19.0859 -5.9966 -5.9966 -4.0535 -4.0535 -4.0524 -4.0524 -0.8902 -0.8902 4.9554 4.9554 5.4161 5.4161 5.4322 5.4322 13.3436 13.3436 13.9444 13.9444 13.9931 13.9931 15.5362 15.5362 k = 0.4851 0.4851 0.4851 ( 1856 PWs) bands (ev): -19.0855 -19.0855 -5.9972 -5.9972 -4.0538 -4.0538 -4.0533 -4.0533 -0.8852 -0.8852 4.9442 4.9442 5.4088 5.4088 5.4159 5.4159 13.3854 13.3854 14.0159 14.0159 14.0391 14.0391 15.5232 15.5232 k = 0.4925 0.4925 0.4925 ( 1856 PWs) bands (ev): -19.0853 -19.0853 -5.9975 -5.9975 -4.0539 -4.0539 -4.0538 -4.0538 -0.8821 -0.8821 4.9373 4.9373 5.4044 5.4044 5.4062 5.4062 13.4110 13.4110 14.0620 14.0620 14.0680 14.0680 15.5117 15.5117 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -19.0853 -19.0853 -5.9976 -5.9976 -4.0540 -4.0540 -4.0540 -4.0540 -0.8810 -0.8810 4.9350 4.9350 5.4030 5.4030 5.4030 5.4030 13.4196 13.4196 14.0779 14.0779 14.0779 14.0779 15.5071 15.5071 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -19.0853 -19.0853 -5.9976 -5.9976 -4.0540 -4.0540 -4.0540 -4.0540 -0.8810 -0.8810 4.9350 4.9350 5.4030 5.4030 5.4030 5.4030 13.4196 13.4196 14.0779 14.0779 14.0779 14.0779 15.5071 15.5071 k = 0.4909 0.5000 0.4909 ( 1856 PWs) bands (ev): -19.0853 -19.0853 -5.9975 -5.9975 -4.0540 -4.0540 -4.0536 -4.0536 -0.8821 -0.8821 4.9373 4.9373 5.4045 5.4045 5.4062 5.4062 13.4110 13.4110 14.0618 14.0618 14.0685 14.0685 15.5117 15.5117 k = 0.4818 0.5000 0.4818 ( 1856 PWs) bands (ev): -19.0855 -19.0855 -5.9972 -5.9972 -4.0543 -4.0543 -4.0527 -4.0527 -0.8851 -0.8851 4.9441 4.9441 5.4089 5.4089 5.4157 5.4157 13.3856 13.3856 14.0153 14.0153 14.0409 14.0409 15.5234 15.5234 k = 0.4727 0.5000 0.4727 ( 1856 PWs) bands (ev): -19.0858 -19.0858 -5.9966 -5.9966 -4.0548 -4.0548 -4.0512 -4.0512 -0.8901 -0.8901 4.9553 4.9553 5.4162 5.4162 5.4317 5.4317 13.3437 13.3437 13.9436 13.9436 13.9971 13.9971 15.5378 15.5378 k = 0.4636 0.5000 0.4636 ( 1856 PWs) bands (ev): -19.0863 -19.0863 -5.9959 -5.9959 -4.0555 -4.0555 -4.0490 -4.0490 -0.8970 -0.8970 4.9706 4.9706 5.4264 5.4264 5.4541 5.4541 13.2862 13.2862 13.8530 13.8530 13.9392 13.9392 15.5507 15.5507 k = 0.4545 0.5000 0.4545 ( 1848 PWs) bands (ev): -19.0869 -19.0869 -5.9949 -5.9949 -4.0563 -4.0563 -4.0462 -4.0462 -0.9057 -0.9057 4.9897 4.9897 5.4395 5.4395 5.4832 5.4832 13.2140 13.2140 13.7495 13.7495 13.8700 13.8700 15.5598 15.5598 k = 0.4455 0.5000 0.4455 ( 1828 PWs) bands (ev): -19.0876 -19.0876 -5.9937 -5.9937 -4.0574 -4.0574 -4.0428 -4.0428 -0.9160 -0.9160 5.0122 5.0122 5.4554 5.4554 5.5190 5.5190 13.1282 13.1282 13.6381 13.6381 13.7916 13.7916 15.5637 15.5637 k = 0.4364 0.5000 0.4364 ( 1828 PWs) bands (ev): -19.0884 -19.0884 -5.9924 -5.9924 -4.0587 -4.0587 -4.0388 -4.0388 -0.9276 -0.9276 5.0378 5.0378 5.4739 5.4739 5.5615 5.5615 13.0304 13.0304 13.5227 13.5227 13.7059 13.7059 15.5617 15.5617 k = 0.4273 0.5000 0.4273 ( 1832 PWs) bands (ev): -19.0894 -19.0894 -5.9908 -5.9908 -4.0602 -4.0602 -4.0342 -4.0342 -0.9405 -0.9405 5.0660 5.0660 5.4950 5.4950 5.6108 5.6108 12.9222 12.9222 13.4060 13.4060 13.6146 13.6146 15.5535 15.5535 k = 0.4182 0.5000 0.4182 ( 1828 PWs) bands (ev): -19.0904 -19.0904 -5.9891 -5.9891 -4.0620 -4.0620 -4.0289 -4.0289 -0.9545 -0.9545 5.0964 5.0964 5.5185 5.5185 5.6669 5.6669 12.8057 12.8057 13.2896 13.2896 13.5189 13.5189 15.5393 15.5393 k = 0.4091 0.5000 0.4091 ( 1832 PWs) bands (ev): -19.0916 -19.0916 -5.9872 -5.9872 -4.0640 -4.0640 -4.0231 -4.0231 -0.9691 -0.9691 5.1288 5.1288 5.5444 5.5444 5.7295 5.7295 12.6830 12.6830 13.1743 13.1743 13.4197 13.4197 15.5194 15.5194 k = 0.4000 0.5000 0.4000 ( 1832 PWs) bands (ev): -19.0929 -19.0929 -5.9852 -5.9852 -4.0663 -4.0663 -4.0167 -4.0167 -0.9844 -0.9844 5.1628 5.1628 5.5723 5.5723 5.7985 5.7985 12.5565 12.5565 13.0605 13.0605 13.3180 13.3180 15.4945 15.4945 k = 0.3909 0.5000 0.3909 ( 1836 PWs) bands (ev): -19.0944 -19.0944 -5.9830 -5.9830 -4.0689 -4.0689 -4.0096 -4.0096 -0.9999 -0.9999 5.1981 5.1981 5.6022 5.6022 5.8735 5.8735 12.4282 12.4282 12.9481 12.9481 13.2145 13.2145 15.4654 15.4654 k = 0.3818 0.5000 0.3818 ( 1836 PWs) bands (ev): -19.0959 -19.0959 -5.9807 -5.9807 -4.0717 -4.0717 -4.0020 -4.0020 -1.0156 -1.0156 5.2346 5.2346 5.6337 5.6337 5.9542 5.9542 12.3001 12.3001 12.8371 12.8371 13.1098 13.1098 15.4326 15.4327 k = 0.3727 0.5000 0.3727 ( 1828 PWs) bands (ev): -19.0975 -19.0975 -5.9783 -5.9783 -4.0749 -4.0749 -3.9938 -3.9938 -1.0310 -1.0310 5.2720 5.2720 5.6666 5.6666 6.0402 6.0402 12.1738 12.1738 12.7276 12.7276 13.0046 13.0046 15.3969 15.3969 k = 0.3636 0.5000 0.3636 ( 1824 PWs) bands (ev): -19.0992 -19.0992 -5.9758 -5.9758 -4.0783 -4.0783 -3.9850 -3.9850 -1.0461 -1.0461 5.3101 5.3101 5.7007 5.7007 6.1310 6.1310 12.0510 12.0510 12.6195 12.6195 12.8995 12.8995 15.3585 15.3585 k = 0.3545 0.5000 0.3545 ( 1824 PWs) bands (ev): -19.1010 -19.1010 -5.9733 -5.9733 -4.0821 -4.0821 -3.9757 -3.9757 -1.0607 -1.0607 5.3486 5.3486 5.7358 5.7358 6.2259 6.2259 11.9329 11.9329 12.5128 12.5128 12.7951 12.7951 15.3181 15.3181 k = 0.3455 0.5000 0.3455 ( 1818 PWs) bands (ev): -19.1029 -19.1029 -5.9706 -5.9706 -4.0862 -4.0862 -3.9658 -3.9658 -1.0745 -1.0745 5.3873 5.3873 5.7715 5.7715 6.3245 6.3245 11.8208 11.8208 12.4076 12.4076 12.6920 12.6920 15.2759 15.2759 k = 0.3364 0.5000 0.3364 ( 1818 PWs) bands (ev): -19.1048 -19.1048 -5.9680 -5.9680 -4.0905 -4.0905 -3.9553 -3.9553 -1.0873 -1.0873 5.4258 5.4258 5.8078 5.8078 6.4262 6.4262 11.7157 11.7157 12.3039 12.3039 12.5908 12.5908 15.2322 15.2322 k = 0.3273 0.5000 0.3273 ( 1814 PWs) bands (ev): -19.1069 -19.1069 -5.9653 -5.9653 -4.0951 -4.0951 -3.9444 -3.9444 -1.0991 -1.0991 5.4636 5.4636 5.8444 5.8444 6.5302 6.5302 11.6186 11.6186 12.2018 12.2018 12.4924 12.4924 15.1874 15.1874 k = 0.3182 0.5000 0.3182 ( 1814 PWs) bands (ev): -19.1090 -19.1090 -5.9626 -5.9626 -4.1001 -4.1001 -3.9329 -3.9329 -1.1097 -1.1097 5.5000 5.5000 5.8816 5.8816 6.6358 6.6358 11.5304 11.5304 12.1014 12.1014 12.3973 12.3973 15.1417 15.1417 k = 0.3091 0.5000 0.3091 ( 1824 PWs) bands (ev): -19.1111 -19.1111 -5.9599 -5.9599 -4.1052 -4.1052 -3.9210 -3.9210 -1.1189 -1.1189 5.5345 5.5345 5.9193 5.9193 6.7425 6.7425 11.4521 11.4521 12.0027 12.0027 12.3065 12.3065 15.0954 15.0954 k = 0.3000 0.5000 0.3000 ( 1818 PWs) bands (ev): -19.1133 -19.1133 -5.9573 -5.9573 -4.1106 -4.1106 -3.9086 -3.9086 -1.1268 -1.1268 5.5661 5.5661 5.9579 5.9579 6.8492 6.8492 11.3843 11.3843 11.9058 11.9058 12.2207 12.2207 15.0486 15.0486 k = 0.2909 0.5000 0.2909 ( 1818 PWs) bands (ev): -19.1156 -19.1156 -5.9548 -5.9548 -4.1162 -4.1162 -3.8957 -3.8957 -1.1331 -1.1331 5.5939 5.5939 5.9977 5.9977 6.9552 6.9552 11.3278 11.3278 11.8107 11.8107 12.1410 12.1410 15.0017 15.0017 k = 0.2818 0.5000 0.2818 ( 1818 PWs) bands (ev): -19.1179 -19.1179 -5.9523 -5.9523 -4.1219 -4.1219 -3.8825 -3.8825 -1.1380 -1.1380 5.6169 5.6169 6.0394 6.0394 7.0597 7.0597 11.2830 11.2830 11.7176 11.7176 12.0682 12.0682 14.9546 14.9546 k = 0.2727 0.5000 0.2727 ( 1814 PWs) bands (ev): -19.1202 -19.1202 -5.9500 -5.9500 -4.1278 -4.1278 -3.8688 -3.8688 -1.1412 -1.1412 5.6343 5.6343 6.0831 6.0831 7.1616 7.1616 11.2502 11.2502 11.6266 11.6266 12.0034 12.0034 14.9078 14.9078 k = 0.2636 0.5000 0.2636 ( 1810 PWs) bands (ev): -19.1225 -19.1225 -5.9478 -5.9478 -4.1337 -4.1337 -3.8549 -3.8549 -1.1429 -1.1429 5.6454 5.6454 6.1295 6.1295 7.2599 7.2599 11.2296 11.2296 11.5381 11.5381 11.9476 11.9476 14.8612 14.8612 k = 0.2545 0.5000 0.2545 ( 1816 PWs) bands (ev): -19.1249 -19.1249 -5.9457 -5.9457 -4.1397 -4.1397 -3.8406 -3.8406 -1.1430 -1.1430 5.6497 5.6497 6.1786 6.1786 7.3538 7.3538 11.2204 11.2204 11.4531 11.4531 11.9018 11.9018 14.8151 14.8151 k = 0.2455 0.5000 0.2455 ( 1816 PWs) bands (ev): -19.1272 -19.1272 -5.9438 -5.9438 -4.1457 -4.1457 -3.8261 -3.8261 -1.1416 -1.1416 5.6473 5.6473 6.2304 6.2304 7.4421 7.4421 11.2197 11.2197 11.3748 11.3748 11.8671 11.8671 14.7696 14.7696 k = 0.2364 0.5000 0.2364 ( 1812 PWs) bands (ev): -19.1296 -19.1296 -5.9420 -5.9420 -4.1517 -4.1517 -3.8113 -3.8113 -1.1387 -1.1387 5.6380 5.6380 6.2848 6.2848 7.5239 7.5239 11.2122 11.2122 11.3185 11.3185 11.8443 11.8443 14.7248 14.7248 k = 0.2273 0.5000 0.2273 ( 1820 PWs) bands (ev): -19.1320 -19.1320 -5.9405 -5.9405 -4.1575 -4.1575 -3.7964 -3.7964 -1.1344 -1.1344 5.6223 5.6223 6.3416 6.3416 7.5984 7.5984 11.1657 11.1657 11.3165 11.3165 11.8343 11.8343 14.6809 14.6809 k = 0.2182 0.5000 0.2182 ( 1820 PWs) bands (ev): -19.1343 -19.1343 -5.9391 -5.9391 -4.1633 -4.1633 -3.7813 -3.7813 -1.1288 -1.1288 5.6006 5.6006 6.4005 6.4005 7.6648 7.6648 11.0962 11.0962 11.3524 11.3524 11.8377 11.8377 14.6379 14.6379 k = 0.2091 0.5000 0.2091 ( 1822 PWs) bands (ev): -19.1366 -19.1366 -5.9379 -5.9379 -4.1689 -4.1689 -3.7661 -3.7661 -1.1219 -1.1219 5.5736 5.5736 6.4612 6.4612 7.7226 7.7226 11.0229 11.0229 11.4069 11.4069 11.8552 11.8552 14.5959 14.5959 k = 0.2000 0.5000 0.2000 ( 1822 PWs) bands (ev): -19.1389 -19.1389 -5.9370 -5.9370 -4.1743 -4.1743 -3.7510 -3.7510 -1.1139 -1.1139 5.5417 5.5417 6.5232 6.5232 7.7713 7.7713 10.9502 10.9502 11.4751 11.4751 11.8868 11.8868 14.5550 14.5550 k = 0.1909 0.5000 0.1909 ( 1826 PWs) bands (ev): -19.1411 -19.1411 -5.9362 -5.9362 -4.1795 -4.1795 -3.7358 -3.7358 -1.1048 -1.1048 5.5058 5.5058 6.5864 6.5864 7.8111 7.8111 10.8793 10.8793 11.5554 11.5554 11.9327 11.9327 14.5153 14.5153 k = 0.1818 0.5000 0.1818 ( 1826 PWs) bands (ev): -19.1433 -19.1433 -5.9357 -5.9357 -4.1844 -4.1844 -3.7208 -3.7208 -1.0948 -1.0948 5.4664 5.4664 6.6503 6.6503 7.8420 7.8420 10.8108 10.8108 11.6467 11.6467 11.9926 11.9926 14.4767 14.4767 k = 0.1727 0.5000 0.1727 ( 1810 PWs) bands (ev): -19.1455 -19.1455 -5.9353 -5.9353 -4.1890 -4.1890 -3.7058 -3.7058 -1.0840 -1.0840 5.4243 5.4243 6.7146 6.7146 7.8646 7.8646 10.7449 10.7449 11.7480 11.7480 12.0658 12.0658 14.4393 14.4393 k = 0.1636 0.5000 0.1636 ( 1810 PWs) bands (ev): -19.1476 -19.1476 -5.9351 -5.9351 -4.1934 -4.1934 -3.6912 -3.6912 -1.0726 -1.0726 5.3802 5.3802 6.7788 6.7788 7.8795 7.8795 10.6817 10.6817 11.8587 11.8587 12.1516 12.1516 14.4028 14.4028 k = 0.1545 0.5000 0.1545 ( 1822 PWs) bands (ev): -19.1496 -19.1496 -5.9351 -5.9351 -4.1974 -4.1974 -3.6767 -3.6767 -1.0606 -1.0606 5.3348 5.3348 6.8425 6.8425 7.8876 7.8876 10.6215 10.6215 11.9779 11.9779 12.2491 12.2491 14.3669 14.3669 k = 0.1455 0.5000 0.1455 ( 1826 PWs) bands (ev): -19.1515 -19.1515 -5.9352 -5.9352 -4.2011 -4.2011 -3.6627 -3.6627 -1.0483 -1.0483 5.2886 5.2886 6.9054 6.9054 7.8899 7.8899 10.5644 10.5644 12.1047 12.1047 12.3571 12.3571 14.3304 14.3304 k = 0.1364 0.5000 0.1364 ( 1822 PWs) bands (ev): -19.1534 -19.1534 -5.9355 -5.9355 -4.2045 -4.2045 -3.6490 -3.6490 -1.0358 -1.0358 5.2423 5.2423 6.9670 6.9670 7.8875 7.8875 10.5103 10.5103 12.2383 12.2383 12.4743 12.4743 14.2894 14.2894 k = 0.1273 0.5000 0.1273 ( 1818 PWs) bands (ev): -19.1552 -19.1552 -5.9359 -5.9359 -4.2076 -4.2076 -3.6358 -3.6358 -1.0232 -1.0232 5.1964 5.1964 7.0266 7.0266 7.8816 7.8816 10.4594 10.4594 12.3778 12.3778 12.5995 12.5995 14.2303 14.2303 k = 0.1182 0.5000 0.1182 ( 1822 PWs) bands (ev): -19.1568 -19.1568 -5.9365 -5.9365 -4.2104 -4.2104 -3.6232 -3.6232 -1.0107 -1.0107 5.1515 5.1515 7.0837 7.0837 7.8733 7.8733 10.4118 10.4118 12.5222 12.5222 12.7313 12.7313 14.1388 14.1388 k = 0.1091 0.5000 0.1091 ( 1826 PWs) bands (ev): -19.1584 -19.1584 -5.9371 -5.9371 -4.2129 -4.2129 -3.6112 -3.6112 -0.9984 -0.9984 5.1080 5.1080 7.1376 7.1376 7.8637 7.8637 10.3674 10.3674 12.6706 12.6706 12.8682 12.8682 14.0310 14.0310 k = 0.1000 0.5000 0.1000 ( 1838 PWs) bands (ev): -19.1599 -19.1599 -5.9377 -5.9377 -4.2151 -4.2151 -3.5998 -3.5998 -0.9865 -0.9865 5.0665 5.0665 7.1878 7.1878 7.8540 7.8540 10.3264 10.3264 12.8216 12.8216 13.0088 13.0088 13.9217 13.9217 k = 0.0909 0.5000 0.0909 ( 1826 PWs) bands (ev): -19.1613 -19.1613 -5.9384 -5.9384 -4.2170 -4.2170 -3.5892 -3.5892 -0.9751 -0.9751 5.0272 5.0272 7.2334 7.2334 7.8452 7.8452 10.2888 10.2888 12.9740 12.9740 13.1516 13.1516 13.8164 13.8164 k = 0.0818 0.5000 0.0818 ( 1826 PWs) bands (ev): -19.1625 -19.1625 -5.9391 -5.9391 -4.2187 -4.2187 -3.5794 -3.5794 -0.9643 -0.9643 4.9906 4.9906 7.2738 7.2738 7.8380 7.8380 10.2547 10.2547 13.1261 13.1261 13.2950 13.2950 13.7175 13.7175 k = 0.0727 0.5000 0.0727 ( 1830 PWs) bands (ev): -19.1636 -19.1636 -5.9399 -5.9399 -4.2201 -4.2201 -3.5705 -3.5705 -0.9543 -0.9543 4.9570 4.9570 7.3086 7.3086 7.8333 7.8333 10.2240 10.2240 13.2762 13.2762 13.4364 13.4364 13.6273 13.6273 k = 0.0636 0.5000 0.0636 ( 1830 PWs) bands (ev): -19.1646 -19.1646 -5.9405 -5.9405 -4.2213 -4.2213 -3.5625 -3.5625 -0.9452 -0.9452 4.9267 4.9267 7.3373 7.3373 7.8314 7.8314 10.1969 10.1969 13.4215 13.4215 13.5306 13.5306 13.5909 13.5909 k = 0.0545 0.5000 0.0545 ( 1832 PWs) bands (ev): -19.1655 -19.1655 -5.9412 -5.9412 -4.2223 -4.2223 -3.5554 -3.5554 -0.9371 -0.9371 4.8999 4.8999 7.3600 7.3600 7.8321 7.8321 10.1733 10.1733 13.4644 13.4644 13.5617 13.5617 13.7181 13.7181 k = 0.0455 0.5000 0.0455 ( 1832 PWs) bands (ev): -19.1663 -19.1663 -5.9417 -5.9417 -4.2231 -4.2231 -3.5493 -3.5493 -0.9300 -0.9300 4.8768 4.8768 7.3772 7.3772 7.8350 7.8350 10.1533 10.1533 13.4023 13.4023 13.6895 13.6896 13.8465 13.8465 k = 0.0364 0.5000 0.0364 ( 1828 PWs) bands (ev): -19.1669 -19.1669 -5.9422 -5.9422 -4.2237 -4.2237 -3.5443 -3.5443 -0.9242 -0.9242 4.8578 4.8578 7.3896 7.3896 7.8394 7.8394 10.1369 10.1369 13.3498 13.3498 13.8032 13.8032 13.9657 13.9657 k = 0.0273 0.5000 0.0273 ( 1828 PWs) bands (ev): -19.1674 -19.1674 -5.9426 -5.9426 -4.2242 -4.2242 -3.5404 -3.5404 -0.9195 -0.9195 4.8427 4.8427 7.3980 7.3980 7.8442 7.8442 10.1242 10.1242 13.3084 13.3084 13.8970 13.8970 14.0676 14.0676 k = 0.0182 0.5000 0.0182 ( 1832 PWs) bands (ev): -19.1677 -19.1677 -5.9429 -5.9429 -4.2246 -4.2246 -3.5376 -3.5376 -0.9162 -0.9162 4.8319 4.8319 7.4033 7.4033 7.8484 7.8484 10.1150 10.1150 13.2785 13.2785 13.9651 13.9651 14.1084 14.1084 k = 0.0091 0.5000 0.0091 ( 1840 PWs) bands (ev): -19.1679 -19.1679 -5.9431 -5.9431 -4.2248 -4.2248 -3.5359 -3.5359 -0.9141 -0.9141 4.8254 4.8254 7.4062 7.4062 7.8512 7.8512 10.1096 10.1096 13.2604 13.2604 14.0037 14.0037 14.1170 14.1170 k = 0.0000 0.5000-0.0000 ( 1840 PWs) bands (ev): -19.1680 -19.1680 -5.9432 -5.9432 -4.2248 -4.2248 -3.5353 -3.5353 -0.9134 -0.9134 4.8233 4.8233 7.4071 7.4071 7.8522 7.8522 10.1077 10.1077 13.2544 13.2544 14.0154 14.0154 14.1209 14.1209 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -19.1251 -19.1251 -5.9580 -5.9580 -4.2169 -4.2169 -3.6837 -3.6837 -1.4042 -1.4042 6.2939 6.2939 6.5603 6.5603 8.7085 8.7085 9.5539 9.5539 11.3726 11.3726 11.5643 11.5643 11.6082 11.6082 k = 0.5000 0.5000 0.0128 ( 1812 PWs) bands (ev): -19.1250 -19.1250 -5.9580 -5.9580 -4.2166 -4.2166 -3.6844 -3.6844 -1.4035 -1.4035 6.2913 6.2913 6.5579 6.5579 8.6953 8.6953 9.5582 9.5582 11.3877 11.3877 11.5674 11.5674 11.6117 11.6117 k = 0.5000 0.5000 0.0256 ( 1812 PWs) bands (ev): -19.1249 -19.1249 -5.9580 -5.9580 -4.2158 -4.2158 -3.6866 -3.6866 -1.4013 -1.4013 6.2835 6.2835 6.5508 6.5508 8.6567 8.6567 9.5711 9.5711 11.4319 11.4319 11.5767 11.5767 11.6218 11.6218 k = 0.5000 0.5000 0.0385 ( 1812 PWs) bands (ev): -19.1245 -19.1245 -5.9582 -5.9582 -4.2146 -4.2146 -3.6901 -3.6901 -1.3977 -1.3977 6.2708 6.2708 6.5390 6.5390 8.5951 8.5951 9.5924 9.5924 11.5028 11.5028 11.5919 11.5919 11.6387 11.6387 k = 0.5000 0.5000 0.0513 ( 1812 PWs) bands (ev): -19.1241 -19.1241 -5.9584 -5.9584 -4.2128 -4.2128 -3.6950 -3.6950 -1.3927 -1.3927 6.2531 6.2531 6.5228 6.5228 8.5139 8.5139 9.6222 9.6222 11.5965 11.5965 11.6131 11.6131 11.6626 11.6626 k = 0.5000 0.5000 0.0641 ( 1812 PWs) bands (ev): -19.1235 -19.1235 -5.9586 -5.9586 -4.2106 -4.2106 -3.7012 -3.7012 -1.3863 -1.3863 6.2307 6.2307 6.5023 6.5023 8.4169 8.4169 9.6605 9.6605 11.6400 11.6400 11.6873 11.6873 11.7150 11.7150 k = 0.5000 0.5000 0.0769 ( 1812 PWs) bands (ev): -19.1228 -19.1228 -5.9589 -5.9589 -4.2079 -4.2079 -3.7086 -3.7086 -1.3786 -1.3786 6.2039 6.2039 6.4777 6.4777 8.3077 8.3077 9.7070 9.7070 11.6724 11.6724 11.7256 11.7256 11.8418 11.8418 k = 0.5000 0.5000 0.0897 ( 1812 PWs) bands (ev): -19.1221 -19.1221 -5.9593 -5.9593 -4.2047 -4.2047 -3.7173 -3.7173 -1.3695 -1.3695 6.1730 6.1730 6.4494 6.4494 8.1891 8.1891 9.7617 9.7617 11.7100 11.7100 11.7672 11.7672 11.9836 11.9836 k = 0.5000 0.5000 0.1026 ( 1812 PWs) bands (ev): -19.1211 -19.1211 -5.9597 -5.9597 -4.2011 -4.2011 -3.7270 -3.7270 -1.3591 -1.3591 6.1383 6.1383 6.4176 6.4176 8.0640 8.0640 9.8244 9.8244 11.7526 11.7526 11.8141 11.8141 12.1356 12.1356 k = 0.5000 0.5000 0.1154 ( 1812 PWs) bands (ev): -19.1201 -19.1201 -5.9602 -5.9602 -4.1971 -4.1971 -3.7378 -3.7378 -1.3474 -1.3474 6.1002 6.1002 6.3828 6.3828 7.9342 7.9342 9.8951 9.8951 11.7999 11.7999 11.8661 11.8661 12.2952 12.2952 k = 0.5000 0.5000 0.1282 ( 1824 PWs) bands (ev): -19.1190 -19.1190 -5.9608 -5.9608 -4.1927 -4.1927 -3.7495 -3.7495 -1.3345 -1.3345 6.0589 6.0589 6.3452 6.3452 7.8015 7.8015 9.9735 9.9735 11.8515 11.8515 11.9228 11.9228 12.4607 12.4607 k = 0.5000 0.5000 0.1410 ( 1824 PWs) bands (ev): -19.1178 -19.1178 -5.9615 -5.9615 -4.1880 -4.1880 -3.7620 -3.7620 -1.3205 -1.3205 6.0150 6.0150 6.3053 6.3053 7.6673 7.6673 10.0594 10.0594 11.9072 11.9072 11.9839 11.9839 12.6303 12.6303 k = 0.5000 0.5000 0.1538 ( 1816 PWs) bands (ev): -19.1166 -19.1166 -5.9623 -5.9623 -4.1829 -4.1829 -3.7752 -3.7752 -1.3054 -1.3054 5.9688 5.9688 6.2634 6.2634 7.5326 7.5326 10.1528 10.1528 11.9665 11.9665 12.0491 12.0491 12.8028 12.8028 k = 0.5000 0.5000 0.1667 ( 1816 PWs) bands (ev): -19.1152 -19.1152 -5.9632 -5.9632 -4.1775 -4.1775 -3.7890 -3.7890 -1.2892 -1.2892 5.9206 5.9206 6.2198 6.2198 7.3984 7.3984 10.2532 10.2532 12.0293 12.0293 12.1181 12.1181 12.9770 12.9770 k = 0.5000 0.5000 0.1795 ( 1816 PWs) bands (ev): -19.1138 -19.1138 -5.9641 -5.9641 -4.1718 -4.1718 -3.8033 -3.8033 -1.2721 -1.2721 5.8709 5.8709 6.1750 6.1750 7.2653 7.2653 10.3606 10.3606 12.0951 12.0951 12.1905 12.1905 13.1517 13.1517 k = 0.5000 0.5000 0.1923 ( 1816 PWs) bands (ev): -19.1123 -19.1123 -5.9652 -5.9652 -4.1658 -4.1658 -3.8180 -3.8180 -1.2542 -1.2542 5.8200 5.8200 6.1292 6.1292 7.1341 7.1341 10.4746 10.4746 12.1636 12.1636 12.2660 12.2660 13.3260 13.3260 k = 0.5000 0.5000 0.2051 ( 1808 PWs) bands (ev): -19.1108 -19.1108 -5.9664 -5.9664 -4.1597 -4.1597 -3.8330 -3.8330 -1.2354 -1.2354 5.7682 5.7682 6.0829 6.0829 7.0052 7.0052 10.5950 10.5950 12.2347 12.2347 12.3443 12.3443 13.4990 13.4990 k = 0.5000 0.5000 0.2179 ( 1808 PWs) bands (ev): -19.1092 -19.1092 -5.9677 -5.9677 -4.1534 -4.1534 -3.8480 -3.8480 -1.2160 -1.2160 5.7158 5.7158 6.0363 6.0363 6.8792 6.8792 10.7215 10.7215 12.3081 12.3081 12.4251 12.4251 13.6699 13.6699 k = 0.5000 0.5000 0.2308 ( 1808 PWs) bands (ev): -19.1077 -19.1077 -5.9691 -5.9691 -4.1470 -4.1470 -3.8632 -3.8632 -1.1960 -1.1960 5.6632 5.6632 5.9898 5.9898 6.7565 6.7565 10.8538 10.8538 12.3833 12.3833 12.5082 12.5082 13.8378 13.8378 k = 0.5000 0.5000 0.2436 ( 1808 PWs) bands (ev): -19.1061 -19.1061 -5.9706 -5.9706 -4.1405 -4.1405 -3.8782 -3.8782 -1.1755 -1.1755 5.6107 5.6107 5.9436 5.9436 6.6374 6.6374 10.9916 10.9916 12.4603 12.4603 12.5932 12.5932 14.0018 14.0018 k = 0.5000 0.5000 0.2564 ( 1804 PWs) bands (ev): -19.1044 -19.1044 -5.9721 -5.9721 -4.1339 -4.1339 -3.8931 -3.8931 -1.1547 -1.1547 5.5585 5.5585 5.8980 5.8980 6.5224 6.5224 11.1344 11.1344 12.5388 12.5388 12.6799 12.6799 14.1614 14.1614 k = 0.5000 0.5000 0.2692 ( 1812 PWs) bands (ev): -19.1029 -19.1029 -5.9738 -5.9738 -4.1274 -4.1274 -3.9077 -3.9077 -1.1337 -1.1337 5.5068 5.5068 5.8533 5.8533 6.4117 6.4117 11.2819 11.2819 12.6186 12.6186 12.7680 12.7680 14.3156 14.3156 k = 0.5000 0.5000 0.2821 ( 1808 PWs) bands (ev): -19.1013 -19.1013 -5.9755 -5.9755 -4.1209 -4.1209 -3.9220 -3.9220 -1.1126 -1.1126 5.4561 5.4561 5.8097 5.8097 6.3056 6.3056 11.4336 11.4336 12.6995 12.6995 12.8574 12.8574 14.4638 14.4638 k = 0.5000 0.5000 0.2949 ( 1820 PWs) bands (ev): -19.0997 -19.0997 -5.9773 -5.9773 -4.1144 -4.1144 -3.9358 -3.9358 -1.0915 -1.0915 5.4063 5.4063 5.7675 5.7675 6.2046 6.2046 11.5889 11.5889 12.7813 12.7813 12.9476 12.9476 14.6053 14.6053 k = 0.5000 0.5000 0.3077 ( 1820 PWs) bands (ev): -19.0982 -19.0982 -5.9791 -5.9791 -4.1081 -4.1081 -3.9491 -3.9491 -1.0706 -1.0706 5.3578 5.3578 5.7268 5.7268 6.1087 6.1087 11.7472 11.7472 12.8638 12.8638 13.0386 13.0386 14.7394 14.7394 k = 0.5000 0.5000 0.3205 ( 1820 PWs) bands (ev): -19.0967 -19.0967 -5.9809 -5.9809 -4.1020 -4.1020 -3.9619 -3.9619 -1.0501 -1.0501 5.3108 5.3108 5.6878 5.6878 6.0184 6.0184 11.9079 11.9079 12.9470 12.9470 13.1299 13.1299 14.8655 14.8655 k = 0.5000 0.5000 0.3333 ( 1820 PWs) bands (ev): -19.0953 -19.0953 -5.9827 -5.9827 -4.0961 -4.0961 -3.9739 -3.9739 -1.0300 -1.0300 5.2655 5.2655 5.6508 5.6508 5.9337 5.9337 12.0699 12.0699 13.0307 13.0307 13.2213 13.2213 14.9830 14.9830 k = 0.5000 0.5000 0.3462 ( 1820 PWs) bands (ev): -19.0939 -19.0939 -5.9845 -5.9845 -4.0904 -4.0904 -3.9853 -3.9853 -1.0106 -1.0106 5.2221 5.2221 5.6159 5.6159 5.8550 5.8550 12.2321 12.2321 13.1151 13.1151 13.3124 13.3124 15.0913 15.0913 k = 0.5000 0.5000 0.3590 ( 1828 PWs) bands (ev): -19.0926 -19.0926 -5.9863 -5.9863 -4.0850 -4.0850 -3.9959 -3.9959 -0.9920 -0.9920 5.1808 5.1808 5.5833 5.5833 5.7824 5.7824 12.3932 12.3932 13.2002 13.2002 13.4028 13.4028 15.1898 15.1898 k = 0.5000 0.5000 0.3718 ( 1828 PWs) bands (ev): -19.0914 -19.0914 -5.9880 -5.9880 -4.0799 -4.0799 -4.0058 -4.0058 -0.9744 -0.9744 5.1418 5.1418 5.5530 5.5530 5.7160 5.7160 12.5513 12.5513 13.2864 13.2864 13.4920 13.4920 15.2778 15.2778 k = 0.5000 0.5000 0.3846 ( 1828 PWs) bands (ev): -19.0903 -19.0903 -5.9897 -5.9897 -4.0753 -4.0753 -4.0147 -4.0147 -0.9579 -0.9579 5.1053 5.1053 5.5252 5.5252 5.6560 5.6560 12.7041 12.7041 13.3742 13.3742 13.5794 13.5794 15.3546 15.3546 k = 0.5000 0.5000 0.3974 ( 1836 PWs) bands (ev): -19.0893 -19.0893 -5.9912 -5.9912 -4.0710 -4.0710 -4.0228 -4.0228 -0.9427 -0.9427 5.0717 5.0717 5.5001 5.5001 5.6025 5.6025 12.8487 12.8487 13.4645 13.4645 13.6641 13.6641 15.4196 15.4196 k = 0.5000 0.5000 0.4103 ( 1836 PWs) bands (ev): -19.0884 -19.0884 -5.9926 -5.9926 -4.0671 -4.0671 -4.0301 -4.0301 -0.9289 -0.9289 5.0412 5.0412 5.4777 5.4777 5.5553 5.5553 12.9815 12.9815 13.5580 13.5580 13.7453 13.7453 15.4719 15.4719 k = 0.5000 0.5000 0.4231 ( 1836 PWs) bands (ev): -19.0875 -19.0875 -5.9939 -5.9939 -4.0637 -4.0637 -4.0363 -4.0363 -0.9166 -0.9166 5.0140 5.0140 5.4581 5.4581 5.5146 5.5146 13.0993 13.0993 13.6549 13.6549 13.8217 13.8217 15.5106 15.5106 k = 0.5000 0.5000 0.4359 ( 1844 PWs) bands (ev): -19.0869 -19.0869 -5.9950 -5.9950 -4.0608 -4.0608 -4.0417 -4.0417 -0.9060 -0.9060 4.9905 4.9905 5.4414 5.4414 5.4803 5.4803 13.1993 13.1993 13.7538 13.7538 13.8918 13.8918 15.5348 15.5348 k = 0.5000 0.5000 0.4487 ( 1852 PWs) bands (ev): -19.0863 -19.0863 -5.9959 -5.9959 -4.0583 -4.0583 -4.0461 -4.0461 -0.8971 -0.8971 4.9708 4.9708 5.4276 5.4276 5.4524 5.4524 13.2802 13.2802 13.8509 13.8509 13.9538 13.9538 15.5431 15.5431 k = 0.5000 0.5000 0.4615 ( 1856 PWs) bands (ev): -19.0858 -19.0858 -5.9966 -5.9966 -4.0564 -4.0564 -4.0495 -4.0495 -0.8901 -0.8901 4.9553 4.9553 5.4169 5.4169 5.4307 5.4307 13.3420 13.3420 13.9399 13.9399 14.0056 14.0056 15.5370 15.5370 k = 0.5000 0.5000 0.4744 ( 1856 PWs) bands (ev): -19.0855 -19.0855 -5.9972 -5.9972 -4.0551 -4.0551 -4.0520 -4.0520 -0.8851 -0.8851 4.9441 4.9441 5.4092 5.4092 5.4153 5.4153 13.3853 13.3853 14.0127 14.0127 14.0449 14.0449 15.5235 15.5235 k = 0.5000 0.5000 0.4872 ( 1856 PWs) bands (ev): -19.0853 -19.0853 -5.9975 -5.9975 -4.0542 -4.0542 -4.0535 -4.0535 -0.8821 -0.8821 4.9372 4.9372 5.4045 5.4045 5.4061 5.4061 13.4111 13.4111 14.0609 14.0609 14.0695 14.0695 15.5117 15.5117 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -19.0853 -19.0853 -5.9976 -5.9976 -4.0540 -4.0540 -4.0540 -4.0540 -0.8810 -0.8810 4.9350 4.9350 5.4030 5.4030 5.4030 5.4030 13.4196 13.4196 14.0779 14.0779 14.0779 14.0779 15.5071 15.5071 Writing output data file BaTe.save init_run : 0.15s CPU 0.27s WALL ( 1 calls) electrons : 36.14s CPU 37.10s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 36.13s CPU 37.09s 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 ( 300 calls) cegterg : 34.08s CPU 34.79s WALL ( 442 calls) Called by sum_band: Called by *egterg: h_psi : 13.54s CPU 14.15s WALL ( 7445 calls) s_psi : 0.72s CPU 0.88s WALL ( 7445 calls) g_psi : 0.07s CPU 0.05s WALL ( 6703 calls) cdiaghg : 17.91s CPU 17.98s WALL ( 7003 calls) cegterg:over : 1.14s CPU 1.16s WALL ( 6703 calls) cegterg:upda : 0.78s CPU 0.86s WALL ( 6703 calls) cegterg:last : 0.49s CPU 0.49s WALL ( 1260 calls) cdiaghg:chol : 0.88s CPU 0.92s WALL ( 7003 calls) cdiaghg:inve : 0.25s CPU 0.28s WALL ( 7003 calls) cdiaghg:para : 1.13s CPU 1.21s WALL ( 14006 calls) Called by h_psi: h_psi:vloc : 11.65s CPU 12.18s WALL ( 7445 calls) h_psi:vnl : 1.86s CPU 1.94s WALL ( 7445 calls) add_vuspsi : 1.09s CPU 1.09s WALL ( 7445 calls) General routines calbec : 0.76s CPU 0.83s WALL ( 7445 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.04s CPU 11.48s WALL ( 350948 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.06s WALL ( 600 calls) Parallel routines fft_scatter : 7.10s CPU 7.23s WALL ( 350971 calls) PWSCF : 42.40s CPU 50.80s WALL This run was terminated on: 14:12:11 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=