Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:28:15 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: ./CsN.save/ 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 47 47 13 1489 1477 227 Max 48 48 14 1492 1486 234 Sum 1725 1725 497 53643 53355 8289 bravais-lattice index = 14 lattice parameter (alat) = 8.2014 a.u. unit-cell volume = 551.6526 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 14.00 number of Kohn-Sham states= 22 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.201411 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential N 5.00 14.00670 N( 1.00) Cs 9.00 132.90550 Cs( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 284 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0000000 0.0135135 -0.0000000), wk = 0.0035211 k( 3) = ( 0.0000000 0.0270270 -0.0000000), wk = 0.0035211 k( 4) = ( 0.0000000 0.0405405 -0.0000000), wk = 0.0035211 k( 5) = ( 0.0000000 0.0540540 -0.0000000), wk = 0.0035211 k( 6) = ( 0.0000000 0.0675676 -0.0000000), wk = 0.0035211 k( 7) = ( 0.0000000 0.0810811 -0.0000000), wk = 0.0035211 k( 8) = ( 0.0000000 0.0945946 -0.0000000), wk = 0.0035211 k( 9) = ( 0.0000000 0.1081081 -0.0000000), wk = 0.0035211 k( 10) = ( 0.0000000 0.1216216 -0.0000000), wk = 0.0035211 k( 11) = ( 0.0000000 0.1351351 -0.0000000), wk = 0.0035211 k( 12) = ( 0.0000000 0.1486486 -0.0000000), wk = 0.0035211 k( 13) = ( 0.0000000 0.1621622 -0.0000000), wk = 0.0035211 k( 14) = ( 0.0000000 0.1756757 -0.0000000), wk = 0.0035211 k( 15) = ( 0.0000000 0.1891892 -0.0000000), wk = 0.0035211 k( 16) = ( 0.0000000 0.2027027 -0.0000000), wk = 0.0035211 k( 17) = ( 0.0000000 0.2162162 -0.0000000), wk = 0.0035211 k( 18) = ( 0.0000000 0.2297297 -0.0000000), wk = 0.0035211 k( 19) = ( 0.0000000 0.2432432 -0.0000000), wk = 0.0035211 k( 20) = ( 0.0000000 0.2567568 -0.0000000), wk = 0.0035211 k( 21) = ( 0.0000000 0.2702703 -0.0000000), wk = 0.0035211 k( 22) = ( 0.0000000 0.2837838 -0.0000000), wk = 0.0035211 k( 23) = ( 0.0000000 0.2972973 -0.0000000), wk = 0.0035211 k( 24) = ( 0.0000000 0.3108108 -0.0000000), wk = 0.0035211 k( 25) = ( 0.0000000 0.3243243 -0.0000000), wk = 0.0035211 k( 26) = ( 0.0000000 0.3378378 -0.0000000), wk = 0.0035211 k( 27) = ( 0.0000000 0.3513514 -0.0000000), wk = 0.0035211 k( 28) = ( 0.0000000 0.3648649 -0.0000000), wk = 0.0035211 k( 29) = ( 0.0000000 0.3783784 -0.0000000), wk = 0.0035211 k( 30) = ( 0.0000000 0.3918919 -0.0000000), wk = 0.0035211 k( 31) = ( 0.0000000 0.4054054 -0.0000000), wk = 0.0035211 k( 32) = ( 0.0000000 0.4189189 -0.0000000), wk = 0.0035211 k( 33) = ( 0.0000000 0.4324324 -0.0000000), wk = 0.0035211 k( 34) = ( 0.0000000 0.4459459 -0.0000000), wk = 0.0035211 k( 35) = ( 0.0000000 0.4594595 -0.0000000), wk = 0.0035211 k( 36) = ( 0.0000000 0.4729730 -0.0000000), wk = 0.0035211 k( 37) = ( 0.0000000 0.4864865 -0.0000000), wk = 0.0035211 k( 38) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 39) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 40) = ( 0.0135135 0.5000000 -0.0000000), wk = 0.0035211 k( 41) = ( 0.0270270 0.5000000 -0.0000000), wk = 0.0035211 k( 42) = ( 0.0405405 0.5000000 -0.0000000), wk = 0.0035211 k( 43) = ( 0.0540540 0.5000000 -0.0000000), wk = 0.0035211 k( 44) = ( 0.0675676 0.5000000 -0.0000000), wk = 0.0035211 k( 45) = ( 0.0810811 0.5000000 -0.0000000), wk = 0.0035211 k( 46) = ( 0.0945946 0.5000000 -0.0000000), wk = 0.0035211 k( 47) = ( 0.1081081 0.5000000 -0.0000000), wk = 0.0035211 k( 48) = ( 0.1216216 0.5000000 -0.0000000), wk = 0.0035211 k( 49) = ( 0.1351351 0.5000000 -0.0000000), wk = 0.0035211 k( 50) = ( 0.1486486 0.5000000 -0.0000000), wk = 0.0035211 k( 51) = ( 0.1621622 0.5000000 -0.0000000), wk = 0.0035211 k( 52) = ( 0.1756757 0.5000000 -0.0000000), wk = 0.0035211 k( 53) = ( 0.1891892 0.5000000 -0.0000000), wk = 0.0035211 k( 54) = ( 0.2027027 0.5000000 -0.0000000), wk = 0.0035211 k( 55) = ( 0.2162162 0.5000000 -0.0000000), wk = 0.0035211 k( 56) = ( 0.2297297 0.5000000 -0.0000000), wk = 0.0035211 k( 57) = ( 0.2432432 0.5000000 -0.0000000), wk = 0.0035211 k( 58) = ( 0.2567568 0.5000000 -0.0000000), wk = 0.0035211 k( 59) = ( 0.2702703 0.5000000 -0.0000000), wk = 0.0035211 k( 60) = ( 0.2837838 0.5000000 -0.0000000), wk = 0.0035211 k( 61) = ( 0.2972973 0.5000000 -0.0000000), wk = 0.0035211 k( 62) = ( 0.3108108 0.5000000 -0.0000000), wk = 0.0035211 k( 63) = ( 0.3243243 0.5000000 -0.0000000), wk = 0.0035211 k( 64) = ( 0.3378378 0.5000000 -0.0000000), wk = 0.0035211 k( 65) = ( 0.3513514 0.5000000 -0.0000000), wk = 0.0035211 k( 66) = ( 0.3648649 0.5000000 -0.0000000), wk = 0.0035211 k( 67) = ( 0.3783784 0.5000000 -0.0000000), wk = 0.0035211 k( 68) = ( 0.3918919 0.5000000 -0.0000000), wk = 0.0035211 k( 69) = ( 0.4054054 0.5000000 -0.0000000), wk = 0.0035211 k( 70) = ( 0.4189189 0.5000000 -0.0000000), wk = 0.0035211 k( 71) = ( 0.4324324 0.5000000 -0.0000000), wk = 0.0035211 k( 72) = ( 0.4459459 0.5000000 -0.0000000), wk = 0.0035211 k( 73) = ( 0.4594595 0.5000000 -0.0000000), wk = 0.0035211 k( 74) = ( 0.4729730 0.5000000 -0.0000000), wk = 0.0035211 k( 75) = ( 0.4864865 0.5000000 -0.0000000), wk = 0.0035211 k( 76) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 77) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 78) = ( 0.4903846 0.4903846 -0.0000000), wk = 0.0035211 k( 79) = ( 0.4807692 0.4807692 -0.0000000), wk = 0.0035211 k( 80) = ( 0.4711538 0.4711538 -0.0000000), wk = 0.0035211 k( 81) = ( 0.4615385 0.4615385 -0.0000000), wk = 0.0035211 k( 82) = ( 0.4519231 0.4519231 -0.0000000), wk = 0.0035211 k( 83) = ( 0.4423077 0.4423077 -0.0000000), wk = 0.0035211 k( 84) = ( 0.4326923 0.4326923 -0.0000000), wk = 0.0035211 k( 85) = ( 0.4230769 0.4230769 -0.0000000), wk = 0.0035211 k( 86) = ( 0.4134615 0.4134615 -0.0000000), wk = 0.0035211 k( 87) = ( 0.4038462 0.4038461 -0.0000000), wk = 0.0035211 k( 88) = ( 0.3942308 0.3942308 -0.0000000), wk = 0.0035211 k( 89) = ( 0.3846154 0.3846154 -0.0000000), wk = 0.0035211 k( 90) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0035211 k( 91) = ( 0.3653846 0.3653846 -0.0000000), wk = 0.0035211 k( 92) = ( 0.3557692 0.3557692 -0.0000000), wk = 0.0035211 k( 93) = ( 0.3461538 0.3461538 -0.0000000), wk = 0.0035211 k( 94) = ( 0.3365385 0.3365385 -0.0000000), wk = 0.0035211 k( 95) = ( 0.3269231 0.3269231 -0.0000000), wk = 0.0035211 k( 96) = ( 0.3173077 0.3173077 -0.0000000), wk = 0.0035211 k( 97) = ( 0.3076923 0.3076923 -0.0000000), wk = 0.0035211 k( 98) = ( 0.2980769 0.2980769 -0.0000000), wk = 0.0035211 k( 99) = ( 0.2884615 0.2884615 -0.0000000), wk = 0.0035211 k( 100) = ( 0.2788462 0.2788461 -0.0000000), wk = 0.0035211 k( 101) = ( 0.2692308 0.2692308 -0.0000000), wk = 0.0035211 k( 102) = ( 0.2596154 0.2596154 -0.0000000), wk = 0.0035211 k( 103) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0035211 k( 104) = ( 0.2403846 0.2403846 -0.0000000), wk = 0.0035211 k( 105) = ( 0.2307692 0.2307692 -0.0000000), wk = 0.0035211 k( 106) = ( 0.2211539 0.2211538 -0.0000000), wk = 0.0035211 k( 107) = ( 0.2115385 0.2115385 -0.0000000), wk = 0.0035211 k( 108) = ( 0.2019231 0.2019231 -0.0000000), wk = 0.0035211 k( 109) = ( 0.1923077 0.1923077 -0.0000000), wk = 0.0035211 k( 110) = ( 0.1826923 0.1826923 -0.0000000), wk = 0.0035211 k( 111) = ( 0.1730769 0.1730769 -0.0000000), wk = 0.0035211 k( 112) = ( 0.1634615 0.1634615 -0.0000000), wk = 0.0035211 k( 113) = ( 0.1538461 0.1538461 -0.0000000), wk = 0.0035211 k( 114) = ( 0.1442308 0.1442308 -0.0000000), wk = 0.0035211 k( 115) = ( 0.1346154 0.1346154 -0.0000000), wk = 0.0035211 k( 116) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0035211 k( 117) = ( 0.1153846 0.1153846 -0.0000000), wk = 0.0035211 k( 118) = ( 0.1057692 0.1057692 -0.0000000), wk = 0.0035211 k( 119) = ( 0.0961538 0.0961538 -0.0000000), wk = 0.0035211 k( 120) = ( 0.0865385 0.0865385 -0.0000000), wk = 0.0035211 k( 121) = ( 0.0769231 0.0769231 -0.0000000), wk = 0.0035211 k( 122) = ( 0.0673077 0.0673077 -0.0000000), wk = 0.0035211 k( 123) = ( 0.0576923 0.0576923 -0.0000000), wk = 0.0035211 k( 124) = ( 0.0480769 0.0480769 -0.0000000), wk = 0.0035211 k( 125) = ( 0.0384615 0.0384615 -0.0000000), wk = 0.0035211 k( 126) = ( 0.0288462 0.0288461 -0.0000000), wk = 0.0035211 k( 127) = ( 0.0192308 0.0192308 -0.0000000), wk = 0.0035211 k( 128) = ( 0.0096154 0.0096154 -0.0000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035211 k( 132) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035211 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035211 k( 134) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035211 k( 135) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035211 k( 136) = ( 0.0476191 0.0476190 0.0476190), wk = 0.0035211 k( 137) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035211 k( 138) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035211 k( 139) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035211 k( 140) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035211 k( 141) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035211 k( 142) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035211 k( 143) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035211 k( 144) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035211 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035211 k( 146) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035211 k( 147) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035211 k( 148) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035211 k( 149) = ( 0.1507937 0.1507936 0.1507936), wk = 0.0035211 k( 150) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035211 k( 151) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035211 k( 152) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035211 k( 153) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035211 k( 154) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035211 k( 155) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035211 k( 156) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035211 k( 157) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035211 k( 158) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035211 k( 159) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035211 k( 160) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035211 k( 161) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035211 k( 162) = ( 0.2539683 0.2539683 0.2539682), wk = 0.0035211 k( 163) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035211 k( 164) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035211 k( 165) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035211 k( 166) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035211 k( 167) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035211 k( 168) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035211 k( 169) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035211 k( 170) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035211 k( 171) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035211 k( 172) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 173) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035211 k( 174) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035211 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035211 k( 176) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035211 k( 177) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035211 k( 178) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035211 k( 179) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035211 k( 180) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035211 k( 181) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035211 k( 182) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035211 k( 183) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035211 k( 184) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035211 k( 185) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035211 k( 186) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035211 k( 187) = ( 0.4523810 0.4523809 0.4523809), wk = 0.0035211 k( 188) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035211 k( 189) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035211 k( 190) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035211 k( 191) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035211 k( 192) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 195) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035211 k( 196) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035211 k( 197) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035211 k( 198) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035211 k( 199) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035211 k( 200) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035211 k( 201) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035211 k( 202) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035211 k( 203) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035211 k( 204) = ( 0.4038462 0.5000000 0.4038461), wk = 0.0035211 k( 205) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035211 k( 206) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035211 k( 207) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035211 k( 208) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035211 k( 209) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035211 k( 210) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035211 k( 211) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035211 k( 212) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035211 k( 213) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035211 k( 214) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035211 k( 215) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035211 k( 216) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035211 k( 217) = ( 0.2788462 0.5000000 0.2788461), wk = 0.0035211 k( 218) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035211 k( 219) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035211 k( 220) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035211 k( 221) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035211 k( 222) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035211 k( 223) = ( 0.2211539 0.5000000 0.2211538), wk = 0.0035211 k( 224) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035211 k( 225) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035211 k( 226) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035211 k( 227) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035211 k( 228) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035211 k( 229) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035211 k( 230) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035211 k( 231) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035211 k( 232) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035211 k( 233) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035211 k( 234) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035211 k( 235) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035211 k( 236) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035211 k( 237) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035211 k( 238) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035211 k( 239) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035211 k( 240) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035211 k( 241) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035211 k( 242) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035211 k( 243) = ( 0.0288462 0.5000000 0.0288461), wk = 0.0035211 k( 244) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035211 k( 245) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035211 k( 246) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0035211 k( 247) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0035211 k( 248) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035211 k( 249) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035211 k( 250) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035211 k( 251) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035211 k( 252) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035211 k( 253) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035211 k( 254) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035211 k( 255) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035211 k( 256) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035211 k( 257) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035211 k( 258) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035211 k( 259) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035211 k( 260) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035211 k( 261) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035211 k( 262) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035211 k( 263) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035211 k( 264) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035211 k( 265) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035211 k( 266) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035211 k( 267) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035211 k( 268) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035211 k( 269) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035211 k( 270) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035211 k( 271) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035211 k( 273) = ( 0.5000000 0.5000000 0.3513513), wk = 0.0035211 k( 274) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035211 k( 275) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035211 k( 276) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035211 k( 277) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035211 k( 278) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035211 k( 279) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035211 k( 280) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035211 k( 281) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035211 k( 282) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035211 k( 283) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035211 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 2) = ( 0.0000000 0.0135135 0.0000000), wk = 0.0035211 k( 3) = ( 0.0000000 0.0270270 0.0000000), wk = 0.0035211 k( 4) = ( 0.0000000 0.0405405 0.0000000), wk = 0.0035211 k( 5) = ( 0.0000000 0.0540540 0.0000000), wk = 0.0035211 k( 6) = ( 0.0000000 0.0675676 0.0000000), wk = 0.0035211 k( 7) = ( 0.0000000 0.0810811 0.0000000), wk = 0.0035211 k( 8) = ( 0.0000000 0.0945946 0.0000000), wk = 0.0035211 k( 9) = ( 0.0000000 0.1081081 0.0000000), wk = 0.0035211 k( 10) = ( 0.0000000 0.1216216 0.0000000), wk = 0.0035211 k( 11) = ( 0.0000000 0.1351351 0.0000000), wk = 0.0035211 k( 12) = ( 0.0000000 0.1486486 0.0000000), wk = 0.0035211 k( 13) = ( 0.0000000 0.1621622 0.0000000), wk = 0.0035211 k( 14) = ( 0.0000000 0.1756757 0.0000000), wk = 0.0035211 k( 15) = ( 0.0000000 0.1891892 0.0000000), wk = 0.0035211 k( 16) = ( 0.0000000 0.2027027 0.0000000), wk = 0.0035211 k( 17) = ( 0.0000000 0.2162162 0.0000000), wk = 0.0035211 k( 18) = ( 0.0000000 0.2297297 0.0000000), wk = 0.0035211 k( 19) = ( 0.0000000 0.2432432 0.0000000), wk = 0.0035211 k( 20) = ( 0.0000000 0.2567568 0.0000000), wk = 0.0035211 k( 21) = ( 0.0000000 0.2702703 0.0000000), wk = 0.0035211 k( 22) = ( 0.0000000 0.2837838 0.0000000), wk = 0.0035211 k( 23) = ( 0.0000000 0.2972973 0.0000000), wk = 0.0035211 k( 24) = ( 0.0000000 0.3108108 0.0000000), wk = 0.0035211 k( 25) = ( 0.0000000 0.3243243 0.0000000), wk = 0.0035211 k( 26) = ( 0.0000000 0.3378378 0.0000000), wk = 0.0035211 k( 27) = ( 0.0000000 0.3513514 0.0000000), wk = 0.0035211 k( 28) = ( 0.0000000 0.3648649 0.0000000), wk = 0.0035211 k( 29) = ( 0.0000000 0.3783784 0.0000000), wk = 0.0035211 k( 30) = ( 0.0000000 0.3918919 0.0000000), wk = 0.0035211 k( 31) = ( 0.0000000 0.4054054 0.0000000), wk = 0.0035211 k( 32) = ( 0.0000000 0.4189189 0.0000000), wk = 0.0035211 k( 33) = ( 0.0000000 0.4324324 0.0000000), wk = 0.0035211 k( 34) = ( 0.0000000 0.4459459 0.0000000), wk = 0.0035211 k( 35) = ( 0.0000000 0.4594595 0.0000000), wk = 0.0035211 k( 36) = ( 0.0000000 0.4729730 0.0000000), wk = 0.0035211 k( 37) = ( 0.0000000 0.4864865 0.0000000), wk = 0.0035211 k( 38) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 39) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 40) = ( 0.0135135 0.5000000 0.0000000), wk = 0.0035211 k( 41) = ( 0.0270270 0.5000000 0.0000000), wk = 0.0035211 k( 42) = ( 0.0405405 0.5000000 0.0000000), wk = 0.0035211 k( 43) = ( 0.0540540 0.5000000 0.0000000), wk = 0.0035211 k( 44) = ( 0.0675676 0.5000000 0.0000000), wk = 0.0035211 k( 45) = ( 0.0810811 0.5000000 0.0000000), wk = 0.0035211 k( 46) = ( 0.0945946 0.5000000 0.0000000), wk = 0.0035211 k( 47) = ( 0.1081081 0.5000000 0.0000000), wk = 0.0035211 k( 48) = ( 0.1216216 0.5000000 0.0000000), wk = 0.0035211 k( 49) = ( 0.1351351 0.5000000 0.0000000), wk = 0.0035211 k( 50) = ( 0.1486486 0.5000000 0.0000000), wk = 0.0035211 k( 51) = ( 0.1621622 0.5000000 0.0000000), wk = 0.0035211 k( 52) = ( 0.1756757 0.5000000 0.0000000), wk = 0.0035211 k( 53) = ( 0.1891892 0.5000000 0.0000000), wk = 0.0035211 k( 54) = ( 0.2027027 0.5000000 0.0000000), wk = 0.0035211 k( 55) = ( 0.2162162 0.5000000 0.0000000), wk = 0.0035211 k( 56) = ( 0.2297297 0.5000000 0.0000000), wk = 0.0035211 k( 57) = ( 0.2432432 0.5000000 0.0000000), wk = 0.0035211 k( 58) = ( 0.2567568 0.5000000 0.0000000), wk = 0.0035211 k( 59) = ( 0.2702703 0.5000000 0.0000000), wk = 0.0035211 k( 60) = ( 0.2837838 0.5000000 0.0000000), wk = 0.0035211 k( 61) = ( 0.2972973 0.5000000 0.0000000), wk = 0.0035211 k( 62) = ( 0.3108108 0.5000000 0.0000000), wk = 0.0035211 k( 63) = ( 0.3243243 0.5000000 0.0000000), wk = 0.0035211 k( 64) = ( 0.3378378 0.5000000 0.0000000), wk = 0.0035211 k( 65) = ( 0.3513514 0.5000000 0.0000000), wk = 0.0035211 k( 66) = ( 0.3648649 0.5000000 0.0000000), wk = 0.0035211 k( 67) = ( 0.3783784 0.5000000 0.0000000), wk = 0.0035211 k( 68) = ( 0.3918919 0.5000000 0.0000000), wk = 0.0035211 k( 69) = ( 0.4054054 0.5000000 0.0000000), wk = 0.0035211 k( 70) = ( 0.4189189 0.5000000 0.0000000), wk = 0.0035211 k( 71) = ( 0.4324324 0.5000000 0.0000000), wk = 0.0035211 k( 72) = ( 0.4459459 0.5000000 0.0000000), wk = 0.0035211 k( 73) = ( 0.4594595 0.5000000 0.0000000), wk = 0.0035211 k( 74) = ( 0.4729730 0.5000000 0.0000000), wk = 0.0035211 k( 75) = ( 0.4864865 0.5000000 0.0000000), wk = 0.0035211 k( 76) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 77) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 78) = ( 0.4903846 0.4903846 0.0000000), wk = 0.0035211 k( 79) = ( 0.4807692 0.4807692 0.0000000), wk = 0.0035211 k( 80) = ( 0.4711538 0.4711538 0.0000000), wk = 0.0035211 k( 81) = ( 0.4615385 0.4615385 0.0000000), wk = 0.0035211 k( 82) = ( 0.4519231 0.4519231 0.0000000), wk = 0.0035211 k( 83) = ( 0.4423077 0.4423077 0.0000000), wk = 0.0035211 k( 84) = ( 0.4326923 0.4326923 0.0000000), wk = 0.0035211 k( 85) = ( 0.4230769 0.4230769 0.0000000), wk = 0.0035211 k( 86) = ( 0.4134615 0.4134615 0.0000000), wk = 0.0035211 k( 87) = ( 0.4038462 0.4038462 0.0000000), wk = 0.0035211 k( 88) = ( 0.3942308 0.3942308 0.0000000), wk = 0.0035211 k( 89) = ( 0.3846154 0.3846154 0.0000000), wk = 0.0035211 k( 90) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0035211 k( 91) = ( 0.3653846 0.3653846 0.0000000), wk = 0.0035211 k( 92) = ( 0.3557692 0.3557692 0.0000000), wk = 0.0035211 k( 93) = ( 0.3461538 0.3461538 0.0000000), wk = 0.0035211 k( 94) = ( 0.3365385 0.3365385 0.0000000), wk = 0.0035211 k( 95) = ( 0.3269231 0.3269231 0.0000000), wk = 0.0035211 k( 96) = ( 0.3173077 0.3173077 0.0000000), wk = 0.0035211 k( 97) = ( 0.3076923 0.3076923 0.0000000), wk = 0.0035211 k( 98) = ( 0.2980769 0.2980769 0.0000000), wk = 0.0035211 k( 99) = ( 0.2884615 0.2884615 0.0000000), wk = 0.0035211 k( 100) = ( 0.2788462 0.2788462 0.0000000), wk = 0.0035211 k( 101) = ( 0.2692308 0.2692308 0.0000000), wk = 0.0035211 k( 102) = ( 0.2596154 0.2596154 0.0000000), wk = 0.0035211 k( 103) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0035211 k( 104) = ( 0.2403846 0.2403846 0.0000000), wk = 0.0035211 k( 105) = ( 0.2307692 0.2307692 0.0000000), wk = 0.0035211 k( 106) = ( 0.2211539 0.2211539 0.0000000), wk = 0.0035211 k( 107) = ( 0.2115385 0.2115385 0.0000000), wk = 0.0035211 k( 108) = ( 0.2019231 0.2019231 0.0000000), wk = 0.0035211 k( 109) = ( 0.1923077 0.1923077 0.0000000), wk = 0.0035211 k( 110) = ( 0.1826923 0.1826923 0.0000000), wk = 0.0035211 k( 111) = ( 0.1730769 0.1730769 0.0000000), wk = 0.0035211 k( 112) = ( 0.1634615 0.1634615 0.0000000), wk = 0.0035211 k( 113) = ( 0.1538461 0.1538461 0.0000000), wk = 0.0035211 k( 114) = ( 0.1442308 0.1442308 0.0000000), wk = 0.0035211 k( 115) = ( 0.1346154 0.1346154 0.0000000), wk = 0.0035211 k( 116) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0035211 k( 117) = ( 0.1153846 0.1153846 0.0000000), wk = 0.0035211 k( 118) = ( 0.1057692 0.1057692 0.0000000), wk = 0.0035211 k( 119) = ( 0.0961538 0.0961538 0.0000000), wk = 0.0035211 k( 120) = ( 0.0865385 0.0865385 0.0000000), wk = 0.0035211 k( 121) = ( 0.0769231 0.0769231 0.0000000), wk = 0.0035211 k( 122) = ( 0.0673077 0.0673077 0.0000000), wk = 0.0035211 k( 123) = ( 0.0576923 0.0576923 0.0000000), wk = 0.0035211 k( 124) = ( 0.0480769 0.0480769 0.0000000), wk = 0.0035211 k( 125) = ( 0.0384615 0.0384615 0.0000000), wk = 0.0035211 k( 126) = ( 0.0288462 0.0288462 0.0000000), wk = 0.0035211 k( 127) = ( 0.0192308 0.0192308 0.0000000), wk = 0.0035211 k( 128) = ( 0.0096154 0.0096154 0.0000000), wk = 0.0035211 k( 129) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 130) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0035211 k( 131) = ( 0.0079365 0.0079365 0.0079365), wk = 0.0035211 k( 132) = ( 0.0158730 0.0158730 0.0158730), wk = 0.0035211 k( 133) = ( 0.0238095 0.0238095 0.0238095), wk = 0.0035211 k( 134) = ( 0.0317460 0.0317460 0.0317460), wk = 0.0035211 k( 135) = ( 0.0396825 0.0396825 0.0396825), wk = 0.0035211 k( 136) = ( 0.0476191 0.0476191 0.0476191), wk = 0.0035211 k( 137) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0035211 k( 138) = ( 0.0634921 0.0634921 0.0634921), wk = 0.0035211 k( 139) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0035211 k( 140) = ( 0.0793651 0.0793651 0.0793651), wk = 0.0035211 k( 141) = ( 0.0873016 0.0873016 0.0873016), wk = 0.0035211 k( 142) = ( 0.0952381 0.0952381 0.0952381), wk = 0.0035211 k( 143) = ( 0.1031746 0.1031746 0.1031746), wk = 0.0035211 k( 144) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0035211 k( 145) = ( 0.1190476 0.1190476 0.1190476), wk = 0.0035211 k( 146) = ( 0.1269841 0.1269841 0.1269841), wk = 0.0035211 k( 147) = ( 0.1349206 0.1349206 0.1349206), wk = 0.0035211 k( 148) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0035211 k( 149) = ( 0.1507937 0.1507937 0.1507937), wk = 0.0035211 k( 150) = ( 0.1587302 0.1587302 0.1587302), wk = 0.0035211 k( 151) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0035211 k( 152) = ( 0.1746032 0.1746032 0.1746032), wk = 0.0035211 k( 153) = ( 0.1825397 0.1825397 0.1825397), wk = 0.0035211 k( 154) = ( 0.1904762 0.1904762 0.1904762), wk = 0.0035211 k( 155) = ( 0.1984127 0.1984127 0.1984127), wk = 0.0035211 k( 156) = ( 0.2063492 0.2063492 0.2063492), wk = 0.0035211 k( 157) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0035211 k( 158) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0035211 k( 159) = ( 0.2301587 0.2301587 0.2301587), wk = 0.0035211 k( 160) = ( 0.2380952 0.2380952 0.2380952), wk = 0.0035211 k( 161) = ( 0.2460317 0.2460317 0.2460317), wk = 0.0035211 k( 162) = ( 0.2539683 0.2539683 0.2539683), wk = 0.0035211 k( 163) = ( 0.2619048 0.2619048 0.2619048), wk = 0.0035211 k( 164) = ( 0.2698413 0.2698413 0.2698413), wk = 0.0035211 k( 165) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0035211 k( 166) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0035211 k( 167) = ( 0.2936508 0.2936508 0.2936508), wk = 0.0035211 k( 168) = ( 0.3015873 0.3015873 0.3015873), wk = 0.0035211 k( 169) = ( 0.3095238 0.3095238 0.3095238), wk = 0.0035211 k( 170) = ( 0.3174603 0.3174603 0.3174603), wk = 0.0035211 k( 171) = ( 0.3253968 0.3253968 0.3253968), wk = 0.0035211 k( 172) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0035211 k( 173) = ( 0.3412698 0.3412698 0.3412698), wk = 0.0035211 k( 174) = ( 0.3492063 0.3492063 0.3492063), wk = 0.0035211 k( 175) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0035211 k( 176) = ( 0.3650794 0.3650794 0.3650794), wk = 0.0035211 k( 177) = ( 0.3730159 0.3730159 0.3730159), wk = 0.0035211 k( 178) = ( 0.3809524 0.3809524 0.3809524), wk = 0.0035211 k( 179) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0035211 k( 180) = ( 0.3968254 0.3968254 0.3968254), wk = 0.0035211 k( 181) = ( 0.4047619 0.4047619 0.4047619), wk = 0.0035211 k( 182) = ( 0.4126984 0.4126984 0.4126984), wk = 0.0035211 k( 183) = ( 0.4206349 0.4206349 0.4206349), wk = 0.0035211 k( 184) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0035211 k( 185) = ( 0.4365079 0.4365079 0.4365079), wk = 0.0035211 k( 186) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0035211 k( 187) = ( 0.4523810 0.4523810 0.4523810), wk = 0.0035211 k( 188) = ( 0.4603175 0.4603175 0.4603175), wk = 0.0035211 k( 189) = ( 0.4682540 0.4682540 0.4682540), wk = 0.0035211 k( 190) = ( 0.4761905 0.4761905 0.4761905), wk = 0.0035211 k( 191) = ( 0.4841270 0.4841270 0.4841270), wk = 0.0035211 k( 192) = ( 0.4920635 0.4920635 0.4920635), wk = 0.0035211 k( 193) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 194) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 k( 195) = ( 0.4903846 0.5000000 0.4903846), wk = 0.0035211 k( 196) = ( 0.4807692 0.5000000 0.4807692), wk = 0.0035211 k( 197) = ( 0.4711538 0.5000000 0.4711538), wk = 0.0035211 k( 198) = ( 0.4615385 0.5000000 0.4615385), wk = 0.0035211 k( 199) = ( 0.4519231 0.5000000 0.4519231), wk = 0.0035211 k( 200) = ( 0.4423077 0.5000000 0.4423077), wk = 0.0035211 k( 201) = ( 0.4326923 0.5000000 0.4326923), wk = 0.0035211 k( 202) = ( 0.4230769 0.5000000 0.4230769), wk = 0.0035211 k( 203) = ( 0.4134615 0.5000000 0.4134615), wk = 0.0035211 k( 204) = ( 0.4038462 0.5000000 0.4038462), wk = 0.0035211 k( 205) = ( 0.3942308 0.5000000 0.3942308), wk = 0.0035211 k( 206) = ( 0.3846154 0.5000000 0.3846154), wk = 0.0035211 k( 207) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0035211 k( 208) = ( 0.3653846 0.5000000 0.3653846), wk = 0.0035211 k( 209) = ( 0.3557692 0.5000000 0.3557692), wk = 0.0035211 k( 210) = ( 0.3461538 0.5000000 0.3461538), wk = 0.0035211 k( 211) = ( 0.3365385 0.5000000 0.3365385), wk = 0.0035211 k( 212) = ( 0.3269231 0.5000000 0.3269231), wk = 0.0035211 k( 213) = ( 0.3173077 0.5000000 0.3173077), wk = 0.0035211 k( 214) = ( 0.3076923 0.5000000 0.3076923), wk = 0.0035211 k( 215) = ( 0.2980769 0.5000000 0.2980769), wk = 0.0035211 k( 216) = ( 0.2884615 0.5000000 0.2884615), wk = 0.0035211 k( 217) = ( 0.2788462 0.5000000 0.2788462), wk = 0.0035211 k( 218) = ( 0.2692308 0.5000000 0.2692308), wk = 0.0035211 k( 219) = ( 0.2596154 0.5000000 0.2596154), wk = 0.0035211 k( 220) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0035211 k( 221) = ( 0.2403846 0.5000000 0.2403846), wk = 0.0035211 k( 222) = ( 0.2307692 0.5000000 0.2307692), wk = 0.0035211 k( 223) = ( 0.2211539 0.5000000 0.2211539), wk = 0.0035211 k( 224) = ( 0.2115385 0.5000000 0.2115385), wk = 0.0035211 k( 225) = ( 0.2019231 0.5000000 0.2019231), wk = 0.0035211 k( 226) = ( 0.1923077 0.5000000 0.1923077), wk = 0.0035211 k( 227) = ( 0.1826923 0.5000000 0.1826923), wk = 0.0035211 k( 228) = ( 0.1730769 0.5000000 0.1730769), wk = 0.0035211 k( 229) = ( 0.1634615 0.5000000 0.1634615), wk = 0.0035211 k( 230) = ( 0.1538461 0.5000000 0.1538461), wk = 0.0035211 k( 231) = ( 0.1442308 0.5000000 0.1442308), wk = 0.0035211 k( 232) = ( 0.1346154 0.5000000 0.1346154), wk = 0.0035211 k( 233) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0035211 k( 234) = ( 0.1153846 0.5000000 0.1153846), wk = 0.0035211 k( 235) = ( 0.1057692 0.5000000 0.1057692), wk = 0.0035211 k( 236) = ( 0.0961538 0.5000000 0.0961538), wk = 0.0035211 k( 237) = ( 0.0865385 0.5000000 0.0865385), wk = 0.0035211 k( 238) = ( 0.0769231 0.5000000 0.0769231), wk = 0.0035211 k( 239) = ( 0.0673077 0.5000000 0.0673077), wk = 0.0035211 k( 240) = ( 0.0576923 0.5000000 0.0576923), wk = 0.0035211 k( 241) = ( 0.0480769 0.5000000 0.0480769), wk = 0.0035211 k( 242) = ( 0.0384615 0.5000000 0.0384615), wk = 0.0035211 k( 243) = ( 0.0288462 0.5000000 0.0288462), wk = 0.0035211 k( 244) = ( 0.0192308 0.5000000 0.0192308), wk = 0.0035211 k( 245) = ( 0.0096154 0.5000000 0.0096154), wk = 0.0035211 k( 246) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0035211 k( 247) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0035211 k( 248) = ( 0.5000000 0.5000000 0.0135135), wk = 0.0035211 k( 249) = ( 0.5000000 0.5000000 0.0270270), wk = 0.0035211 k( 250) = ( 0.5000000 0.5000000 0.0405405), wk = 0.0035211 k( 251) = ( 0.5000000 0.5000000 0.0540540), wk = 0.0035211 k( 252) = ( 0.5000000 0.5000000 0.0675676), wk = 0.0035211 k( 253) = ( 0.5000000 0.5000000 0.0810811), wk = 0.0035211 k( 254) = ( 0.5000000 0.5000000 0.0945946), wk = 0.0035211 k( 255) = ( 0.5000000 0.5000000 0.1081081), wk = 0.0035211 k( 256) = ( 0.5000000 0.5000000 0.1216216), wk = 0.0035211 k( 257) = ( 0.5000000 0.5000000 0.1351351), wk = 0.0035211 k( 258) = ( 0.5000000 0.5000000 0.1486486), wk = 0.0035211 k( 259) = ( 0.5000000 0.5000000 0.1621622), wk = 0.0035211 k( 260) = ( 0.5000000 0.5000000 0.1756757), wk = 0.0035211 k( 261) = ( 0.5000000 0.5000000 0.1891892), wk = 0.0035211 k( 262) = ( 0.5000000 0.5000000 0.2027027), wk = 0.0035211 k( 263) = ( 0.5000000 0.5000000 0.2162162), wk = 0.0035211 k( 264) = ( 0.5000000 0.5000000 0.2297297), wk = 0.0035211 k( 265) = ( 0.5000000 0.5000000 0.2432432), wk = 0.0035211 k( 266) = ( 0.5000000 0.5000000 0.2567568), wk = 0.0035211 k( 267) = ( 0.5000000 0.5000000 0.2702703), wk = 0.0035211 k( 268) = ( 0.5000000 0.5000000 0.2837838), wk = 0.0035211 k( 269) = ( 0.5000000 0.5000000 0.2972973), wk = 0.0035211 k( 270) = ( 0.5000000 0.5000000 0.3108108), wk = 0.0035211 k( 271) = ( 0.5000000 0.5000000 0.3243243), wk = 0.0035211 k( 272) = ( 0.5000000 0.5000000 0.3378378), wk = 0.0035211 k( 273) = ( 0.5000000 0.5000000 0.3513514), wk = 0.0035211 k( 274) = ( 0.5000000 0.5000000 0.3648649), wk = 0.0035211 k( 275) = ( 0.5000000 0.5000000 0.3783784), wk = 0.0035211 k( 276) = ( 0.5000000 0.5000000 0.3918919), wk = 0.0035211 k( 277) = ( 0.5000000 0.5000000 0.4054054), wk = 0.0035211 k( 278) = ( 0.5000000 0.5000000 0.4189189), wk = 0.0035211 k( 279) = ( 0.5000000 0.5000000 0.4324324), wk = 0.0035211 k( 280) = ( 0.5000000 0.5000000 0.4459459), wk = 0.0035211 k( 281) = ( 0.5000000 0.5000000 0.4594595), wk = 0.0035211 k( 282) = ( 0.5000000 0.5000000 0.4729730), wk = 0.0035211 k( 283) = ( 0.5000000 0.5000000 0.4864865), wk = 0.0035211 k( 284) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0035211 Dense grid: 53643 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 53355 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 384, 22) NL pseudopotentials 0.22 Mb ( 192, 76) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1492) G-vector shells 0.00 Mb ( 350) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 384, 88) Each subspace H/S matrix 0.01 Mb ( 22, 22) Each matrix 0.05 Mb ( 76, 2, 22) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./CsN.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.3 secs Computing kpt #: 2 total cpu time spent up to now is 1.5 secs Computing kpt #: 3 total cpu time spent up to now is 1.7 secs Computing kpt #: 4 total cpu time spent up to now is 1.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.6 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.5 secs Computing kpt #: 14 total cpu time spent up to now is 3.7 secs Computing kpt #: 15 total cpu time spent up to now is 3.9 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 4.7 secs Computing kpt #: 20 total cpu time spent up to now is 4.9 secs Computing kpt #: 21 total cpu time spent up to now is 5.1 secs Computing kpt #: 22 total cpu time spent up to now is 5.3 secs Computing kpt #: 23 total cpu time spent up to now is 5.5 secs Computing kpt #: 24 total cpu time spent up to now is 5.7 secs Computing kpt #: 25 total cpu time spent up to now is 5.9 secs Computing kpt #: 26 total cpu time spent up to now is 6.0 secs Computing kpt #: 27 total cpu time spent up to now is 6.2 secs Computing kpt #: 28 total cpu time spent up to now is 6.4 secs Computing kpt #: 29 total cpu time spent up to now is 6.6 secs Computing kpt #: 30 total cpu time spent up to now is 6.8 secs Computing kpt #: 31 total cpu time spent up to now is 7.0 secs Computing kpt #: 32 total cpu time spent up to now is 7.2 secs Computing kpt #: 33 total cpu time spent up to now is 7.4 secs Computing kpt #: 34 total cpu time spent up to now is 7.6 secs Computing kpt #: 35 total cpu time spent up to now is 7.8 secs Computing kpt #: 36 total cpu time spent up to now is 8.0 secs Computing kpt #: 37 total cpu time spent up to now is 8.2 secs Computing kpt #: 38 total cpu time spent up to now is 8.4 secs Computing kpt #: 39 total cpu time spent up to now is 8.6 secs Computing kpt #: 40 total cpu time spent up to now is 8.8 secs Computing kpt #: 41 total cpu time spent up to now is 9.0 secs Computing kpt #: 42 total cpu time spent up to now is 9.2 secs Computing kpt #: 43 total cpu time spent up to now is 9.4 secs Computing kpt #: 44 total cpu time spent up to now is 9.6 secs Computing kpt #: 45 total cpu time spent up to now is 9.8 secs Computing kpt #: 46 total cpu time spent up to now is 10.0 secs Computing kpt #: 47 total cpu time spent up to now is 10.2 secs Computing kpt #: 48 total cpu time spent up to now is 10.4 secs Computing kpt #: 49 total cpu time spent up to now is 10.6 secs Computing kpt #: 50 total cpu time spent up to now is 10.8 secs Computing kpt #: 51 total cpu time spent up to now is 11.0 secs Computing kpt #: 52 total cpu time spent up to now is 11.2 secs Computing kpt #: 53 total cpu time spent up to now is 11.4 secs Computing kpt #: 54 total cpu time spent up to now is 11.6 secs Computing kpt #: 55 total cpu time spent up to now is 11.8 secs Computing kpt #: 56 total cpu time spent up to now is 12.1 secs Computing kpt #: 57 total cpu time spent up to now is 12.3 secs Computing kpt #: 58 total cpu time spent up to now is 12.6 secs Computing kpt #: 59 total cpu time spent up to now is 12.8 secs Computing kpt #: 60 total cpu time spent up to now is 13.1 secs Computing kpt #: 61 total cpu time spent up to now is 13.4 secs Computing kpt #: 62 total cpu time spent up to now is 13.6 secs Computing kpt #: 63 total cpu time spent up to now is 13.9 secs Computing kpt #: 64 total cpu time spent up to now is 14.2 secs Computing kpt #: 65 total cpu time spent up to now is 14.5 secs Computing kpt #: 66 total cpu time spent up to now is 14.7 secs Computing kpt #: 67 total cpu time spent up to now is 15.0 secs Computing kpt #: 68 total cpu time spent up to now is 15.4 secs Computing kpt #: 69 total cpu time spent up to now is 15.7 secs Computing kpt #: 70 total cpu time spent up to now is 16.0 secs Computing kpt #: 71 total cpu time spent up to now is 16.4 secs Computing kpt #: 72 total cpu time spent up to now is 16.7 secs Computing kpt #: 73 total cpu time spent up to now is 16.9 secs Computing kpt #: 74 total cpu time spent up to now is 17.2 secs Computing kpt #: 75 total cpu time spent up to now is 17.5 secs Computing kpt #: 76 total cpu time spent up to now is 17.8 secs Computing kpt #: 77 total cpu time spent up to now is 18.1 secs Computing kpt #: 78 total cpu time spent up to now is 18.3 secs Computing kpt #: 79 total cpu time spent up to now is 18.6 secs Computing kpt #: 80 total cpu time spent up to now is 18.9 secs Computing kpt #: 81 total cpu time spent up to now is 19.2 secs Computing kpt #: 82 total cpu time spent up to now is 19.4 secs Computing kpt #: 83 total cpu time spent up to now is 19.8 secs Computing kpt #: 84 total cpu time spent up to now is 20.1 secs Computing kpt #: 85 total cpu time spent up to now is 20.4 secs Computing kpt #: 86 total cpu time spent up to now is 20.7 secs Computing kpt #: 87 total cpu time spent up to now is 21.0 secs Computing kpt #: 88 total cpu time spent up to now is 21.3 secs Computing kpt #: 89 total cpu time spent up to now is 21.6 secs Computing kpt #: 90 total cpu time spent up to now is 21.9 secs Computing kpt #: 91 total cpu time spent up to now is 22.2 secs Computing kpt #: 92 total cpu time spent up to now is 22.5 secs Computing kpt #: 93 total cpu time spent up to now is 22.8 secs Computing kpt #: 94 total cpu time spent up to now is 23.1 secs Computing kpt #: 95 total cpu time spent up to now is 23.3 secs Computing kpt #: 96 total cpu time spent up to now is 23.6 secs Computing kpt #: 97 total cpu time spent up to now is 23.8 secs Computing kpt #: 98 total cpu time spent up to now is 24.1 secs Computing kpt #: 99 total cpu time spent up to now is 24.3 secs Computing kpt #: 100 total cpu time spent up to now is 24.5 secs Computing kpt #: 101 total cpu time spent up to now is 24.7 secs Computing kpt #: 102 total cpu time spent up to now is 24.9 secs Computing kpt #: 103 total cpu time spent up to now is 25.1 secs Computing kpt #: 104 total cpu time spent up to now is 25.3 secs Computing kpt #: 105 total cpu time spent up to now is 25.5 secs Computing kpt #: 106 total cpu time spent up to now is 25.6 secs Computing kpt #: 107 total cpu time spent up to now is 25.8 secs Computing kpt #: 108 total cpu time spent up to now is 26.0 secs Computing kpt #: 109 total cpu time spent up to now is 26.2 secs Computing kpt #: 110 total cpu time spent up to now is 26.4 secs Computing kpt #: 111 total cpu time spent up to now is 26.6 secs Computing kpt #: 112 total cpu time spent up to now is 26.7 secs Computing kpt #: 113 total cpu time spent up to now is 26.9 secs Computing kpt #: 114 total cpu time spent up to now is 27.1 secs Computing kpt #: 115 total cpu time spent up to now is 27.3 secs Computing kpt #: 116 total cpu time spent up to now is 27.5 secs Computing kpt #: 117 total cpu time spent up to now is 27.6 secs Computing kpt #: 118 total cpu time spent up to now is 27.8 secs Computing kpt #: 119 total cpu time spent up to now is 28.0 secs Computing kpt #: 120 total cpu time spent up to now is 28.2 secs Computing kpt #: 121 total cpu time spent up to now is 28.4 secs Computing kpt #: 122 total cpu time spent up to now is 28.6 secs Computing kpt #: 123 total cpu time spent up to now is 28.7 secs Computing kpt #: 124 total cpu time spent up to now is 28.9 secs Computing kpt #: 125 total cpu time spent up to now is 29.1 secs Computing kpt #: 126 total cpu time spent up to now is 29.3 secs Computing kpt #: 127 total cpu time spent up to now is 29.5 secs Computing kpt #: 128 total cpu time spent up to now is 29.7 secs Computing kpt #: 129 total cpu time spent up to now is 29.8 secs Computing kpt #: 130 total cpu time spent up to now is 30.0 secs Computing kpt #: 131 total cpu time spent up to now is 30.2 secs Computing kpt #: 132 total cpu time spent up to now is 30.4 secs Computing kpt #: 133 total cpu time spent up to now is 30.6 secs Computing kpt #: 134 total cpu time spent up to now is 30.8 secs Computing kpt #: 135 total cpu time spent up to now is 30.9 secs Computing kpt #: 136 total cpu time spent up to now is 31.1 secs Computing kpt #: 137 total cpu time spent up to now is 31.3 secs Computing kpt #: 138 total cpu time spent up to now is 31.5 secs Computing kpt #: 139 total cpu time spent up to now is 31.6 secs Computing kpt #: 140 total cpu time spent up to now is 31.8 secs Computing kpt #: 141 total cpu time spent up to now is 32.0 secs Computing kpt #: 142 total cpu time spent up to now is 32.2 secs Computing kpt #: 143 total cpu time spent up to now is 32.4 secs Computing kpt #: 144 total cpu time spent up to now is 32.6 secs Computing kpt #: 145 total cpu time spent up to now is 32.7 secs Computing kpt #: 146 total cpu time spent up to now is 33.0 secs Computing kpt #: 147 total cpu time spent up to now is 33.2 secs Computing kpt #: 148 total cpu time spent up to now is 33.4 secs Computing kpt #: 149 total cpu time spent up to now is 33.6 secs Computing kpt #: 150 total cpu time spent up to now is 33.8 secs Computing kpt #: 151 total cpu time spent up to now is 34.0 secs Computing kpt #: 152 total cpu time spent up to now is 34.2 secs Computing kpt #: 153 total cpu time spent up to now is 34.4 secs Computing kpt #: 154 total cpu time spent up to now is 34.6 secs Computing kpt #: 155 total cpu time spent up to now is 34.8 secs Computing kpt #: 156 total cpu time spent up to now is 35.0 secs Computing kpt #: 157 total cpu time spent up to now is 35.2 secs Computing kpt #: 158 total cpu time spent up to now is 35.4 secs Computing kpt #: 159 total cpu time spent up to now is 35.6 secs Computing kpt #: 160 total cpu time spent up to now is 35.9 secs Computing kpt #: 161 total cpu time spent up to now is 36.1 secs Computing kpt #: 162 total cpu time spent up to now is 36.3 secs Computing kpt #: 163 total cpu time spent up to now is 36.6 secs Computing kpt #: 164 total cpu time spent up to now is 36.8 secs Computing kpt #: 165 total cpu time spent up to now is 37.1 secs Computing kpt #: 166 total cpu time spent up to now is 37.3 secs Computing kpt #: 167 total cpu time spent up to now is 37.5 secs Computing kpt #: 168 total cpu time spent up to now is 37.7 secs Computing kpt #: 169 total cpu time spent up to now is 37.9 secs Computing kpt #: 170 total cpu time spent up to now is 38.1 secs Computing kpt #: 171 total cpu time spent up to now is 38.3 secs Computing kpt #: 172 total cpu time spent up to now is 38.5 secs Computing kpt #: 173 total cpu time spent up to now is 38.7 secs Computing kpt #: 174 total cpu time spent up to now is 38.9 secs Computing kpt #: 175 total cpu time spent up to now is 39.1 secs Computing kpt #: 176 total cpu time spent up to now is 39.3 secs Computing kpt #: 177 total cpu time spent up to now is 39.5 secs Computing kpt #: 178 total cpu time spent up to now is 39.7 secs Computing kpt #: 179 total cpu time spent up to now is 39.9 secs Computing kpt #: 180 total cpu time spent up to now is 40.1 secs Computing kpt #: 181 total cpu time spent up to now is 40.2 secs Computing kpt #: 182 total cpu time spent up to now is 40.4 secs Computing kpt #: 183 total cpu time spent up to now is 40.6 secs Computing kpt #: 184 total cpu time spent up to now is 40.8 secs Computing kpt #: 185 total cpu time spent up to now is 40.9 secs Computing kpt #: 186 total cpu time spent up to now is 41.1 secs Computing kpt #: 187 total cpu time spent up to now is 41.3 secs Computing kpt #: 188 total cpu time spent up to now is 41.5 secs Computing kpt #: 189 total cpu time spent up to now is 41.6 secs Computing kpt #: 190 total cpu time spent up to now is 41.8 secs Computing kpt #: 191 total cpu time spent up to now is 42.0 secs Computing kpt #: 192 total cpu time spent up to now is 42.1 secs Computing kpt #: 193 total cpu time spent up to now is 42.3 secs Computing kpt #: 194 total cpu time spent up to now is 42.4 secs Computing kpt #: 195 total cpu time spent up to now is 42.6 secs Computing kpt #: 196 total cpu time spent up to now is 42.8 secs Computing kpt #: 197 total cpu time spent up to now is 42.9 secs Computing kpt #: 198 total cpu time spent up to now is 43.1 secs Computing kpt #: 199 total cpu time spent up to now is 43.3 secs Computing kpt #: 200 total cpu time spent up to now is 43.4 secs Computing kpt #: 201 total cpu time spent up to now is 43.6 secs Computing kpt #: 202 total cpu time spent up to now is 43.8 secs Computing kpt #: 203 total cpu time spent up to now is 43.9 secs Computing kpt #: 204 total cpu time spent up to now is 44.1 secs Computing kpt #: 205 total cpu time spent up to now is 44.3 secs Computing kpt #: 206 total cpu time spent up to now is 44.5 secs Computing kpt #: 207 total cpu time spent up to now is 44.7 secs Computing kpt #: 208 total cpu time spent up to now is 44.9 secs Computing kpt #: 209 total cpu time spent up to now is 45.0 secs Computing kpt #: 210 total cpu time spent up to now is 45.2 secs Computing kpt #: 211 total cpu time spent up to now is 45.4 secs Computing kpt #: 212 total cpu time spent up to now is 45.6 secs Computing kpt #: 213 total cpu time spent up to now is 45.8 secs Computing kpt #: 214 total cpu time spent up to now is 46.0 secs Computing kpt #: 215 total cpu time spent up to now is 46.2 secs Computing kpt #: 216 total cpu time spent up to now is 46.5 secs Computing kpt #: 217 total cpu time spent up to now is 46.7 secs Computing kpt #: 218 total cpu time spent up to now is 47.0 secs Computing kpt #: 219 total cpu time spent up to now is 47.2 secs Computing kpt #: 220 total cpu time spent up to now is 47.5 secs Computing kpt #: 221 total cpu time spent up to now is 47.7 secs Computing kpt #: 222 total cpu time spent up to now is 47.9 secs Computing kpt #: 223 total cpu time spent up to now is 48.2 secs Computing kpt #: 224 total cpu time spent up to now is 48.4 secs Computing kpt #: 225 total cpu time spent up to now is 48.7 secs Computing kpt #: 226 total cpu time spent up to now is 48.9 secs Computing kpt #: 227 total cpu time spent up to now is 49.1 secs Computing kpt #: 228 total cpu time spent up to now is 49.4 secs Computing kpt #: 229 total cpu time spent up to now is 49.6 secs Computing kpt #: 230 total cpu time spent up to now is 49.9 secs Computing kpt #: 231 total cpu time spent up to now is 50.1 secs Computing kpt #: 232 total cpu time spent up to now is 50.3 secs Computing kpt #: 233 total cpu time spent up to now is 50.5 secs Computing kpt #: 234 total cpu time spent up to now is 50.7 secs Computing kpt #: 235 total cpu time spent up to now is 50.9 secs Computing kpt #: 236 total cpu time spent up to now is 51.1 secs Computing kpt #: 237 total cpu time spent up to now is 51.3 secs Computing kpt #: 238 total cpu time spent up to now is 51.5 secs Computing kpt #: 239 total cpu time spent up to now is 51.8 secs Computing kpt #: 240 total cpu time spent up to now is 52.0 secs Computing kpt #: 241 total cpu time spent up to now is 52.2 secs Computing kpt #: 242 total cpu time spent up to now is 52.4 secs Computing kpt #: 243 total cpu time spent up to now is 52.6 secs Computing kpt #: 244 total cpu time spent up to now is 52.8 secs Computing kpt #: 245 total cpu time spent up to now is 52.9 secs Computing kpt #: 246 total cpu time spent up to now is 53.1 secs Computing kpt #: 247 total cpu time spent up to now is 53.4 secs Computing kpt #: 248 total cpu time spent up to now is 53.6 secs Computing kpt #: 249 total cpu time spent up to now is 53.9 secs Computing kpt #: 250 total cpu time spent up to now is 54.1 secs Computing kpt #: 251 total cpu time spent up to now is 54.4 secs Computing kpt #: 252 total cpu time spent up to now is 54.6 secs Computing kpt #: 253 total cpu time spent up to now is 54.9 secs Computing kpt #: 254 total cpu time spent up to now is 55.2 secs Computing kpt #: 255 total cpu time spent up to now is 55.5 secs Computing kpt #: 256 total cpu time spent up to now is 55.8 secs Computing kpt #: 257 total cpu time spent up to now is 56.1 secs Computing kpt #: 258 total cpu time spent up to now is 56.3 secs Computing kpt #: 259 total cpu time spent up to now is 56.5 secs Computing kpt #: 260 total cpu time spent up to now is 56.8 secs Computing kpt #: 261 total cpu time spent up to now is 57.0 secs Computing kpt #: 262 total cpu time spent up to now is 57.3 secs Computing kpt #: 263 total cpu time spent up to now is 57.5 secs Computing kpt #: 264 total cpu time spent up to now is 57.8 secs Computing kpt #: 265 total cpu time spent up to now is 58.0 secs Computing kpt #: 266 total cpu time spent up to now is 58.3 secs Computing kpt #: 267 total cpu time spent up to now is 58.5 secs Computing kpt #: 268 total cpu time spent up to now is 58.7 secs Computing kpt #: 269 total cpu time spent up to now is 58.9 secs Computing kpt #: 270 total cpu time spent up to now is 59.1 secs Computing kpt #: 271 total cpu time spent up to now is 59.3 secs Computing kpt #: 272 total cpu time spent up to now is 59.5 secs Computing kpt #: 273 total cpu time spent up to now is 59.7 secs Computing kpt #: 274 total cpu time spent up to now is 59.8 secs Computing kpt #: 275 total cpu time spent up to now is 60.0 secs Computing kpt #: 276 total cpu time spent up to now is 60.2 secs Computing kpt #: 277 total cpu time spent up to now is 60.4 secs Computing kpt #: 278 total cpu time spent up to now is 60.5 secs Computing kpt #: 279 total cpu time spent up to now is 60.7 secs Computing kpt #: 280 total cpu time spent up to now is 60.9 secs Computing kpt #: 281 total cpu time spent up to now is 61.1 secs Computing kpt #: 282 total cpu time spent up to now is 61.2 secs Computing kpt #: 283 total cpu time spent up to now is 61.4 secs Computing kpt #: 284 total cpu time spent up to now is 61.5 secs ethr = 7.14E-08, avg # of iterations = 19.9 total cpu time spent up to now is 61.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -17.7013 -17.7013 -8.8782 -8.8782 -6.1850 -6.1850 -4.6699 -4.6699 -4.6699 -4.6699 2.5199 2.5199 2.5646 2.5646 2.5646 2.5646 5.3403 5.3403 6.2536 6.2536 6.2536 6.2536 k = 0.0000 0.0135-0.0000 ( 6667 PWs) bands (ev): -17.7012 -17.7012 -8.8782 -8.8782 -6.1852 -6.1852 -4.6706 -4.6706 -4.6698 -4.6698 2.5191 2.5191 2.5631 2.5631 2.5644 2.5644 5.3442 5.3442 6.2544 6.2544 6.2569 6.2569 k = 0.0000 0.0270-0.0000 ( 6647 PWs) bands (ev): -17.7009 -17.7009 -8.8784 -8.8784 -6.1857 -6.1857 -4.6725 -4.6725 -4.6694 -4.6694 2.5166 2.5166 2.5589 2.5589 2.5638 2.5638 5.3556 5.3556 6.2570 6.2570 6.2669 6.2669 k = 0.0000 0.0405-0.0000 ( 6659 PWs) bands (ev): -17.7005 -17.7005 -8.8786 -8.8786 -6.1866 -6.1866 -4.6757 -4.6757 -4.6687 -4.6687 2.5115 2.5115 2.5529 2.5529 2.5627 2.5627 5.3746 5.3746 6.2611 6.2611 6.2835 6.2835 k = 0.0000 0.0541-0.0000 ( 6667 PWs) bands (ev): -17.6999 -17.6999 -8.8790 -8.8790 -6.1878 -6.1878 -4.6801 -4.6801 -4.6677 -4.6677 2.5029 2.5029 2.5463 2.5463 2.5613 2.5613 5.4008 5.4008 6.2670 6.2670 6.3067 6.3067 k = 0.0000 0.0676-0.0000 ( 6675 PWs) bands (ev): -17.6991 -17.6991 -8.8795 -8.8795 -6.1893 -6.1893 -4.6856 -4.6856 -4.6665 -4.6665 2.4897 2.4897 2.5403 2.5403 2.5596 2.5596 5.4340 5.4340 6.2745 6.2745 6.3364 6.3364 k = 0.0000 0.0811-0.0000 ( 6683 PWs) bands (ev): -17.6981 -17.6981 -8.8801 -8.8801 -6.1912 -6.1912 -4.6923 -4.6923 -4.6651 -4.6651 2.4719 2.4719 2.5354 2.5354 2.5574 2.5574 5.4737 5.4737 6.2836 6.2836 6.3725 6.3725 k = 0.0000 0.0946-0.0000 ( 6687 PWs) bands (ev): -17.6970 -17.6970 -8.8808 -8.8808 -6.1934 -6.1934 -4.6999 -4.6999 -4.6634 -4.6634 2.4499 2.4499 2.5312 2.5312 2.5549 2.5549 5.5197 5.5197 6.2943 6.2943 6.4150 6.4150 k = 0.0000 0.1081-0.0000 ( 6687 PWs) bands (ev): -17.6957 -17.6957 -8.8815 -8.8815 -6.1959 -6.1959 -4.7085 -4.7085 -4.6614 -4.6614 2.4247 2.4247 2.5274 2.5274 2.5520 2.5520 5.5713 5.5713 6.3065 6.3065 6.4637 6.4637 k = 0.0000 0.1216-0.0000 ( 6683 PWs) bands (ev): -17.6943 -17.6943 -8.8824 -8.8824 -6.1988 -6.1988 -4.7179 -4.7179 -4.6593 -4.6593 2.3968 2.3968 2.5238 2.5238 2.5488 2.5488 5.6280 5.6280 6.3203 6.3203 6.5186 6.5186 k = 0.0000 0.1351-0.0000 ( 6687 PWs) bands (ev): -17.6927 -17.6927 -8.8834 -8.8834 -6.2020 -6.2020 -4.7280 -4.7280 -4.6569 -4.6569 2.3667 2.3667 2.5202 2.5202 2.5453 2.5453 5.6893 5.6893 6.3354 6.3354 6.5795 6.5795 k = 0.0000 0.1486-0.0000 ( 6687 PWs) bands (ev): -17.6910 -17.6910 -8.8844 -8.8844 -6.2054 -6.2054 -4.7388 -4.7388 -4.6543 -4.6543 2.3348 2.3348 2.5165 2.5165 2.5414 2.5414 5.7547 5.7547 6.3520 6.3520 6.6464 6.6464 k = 0.0000 0.1622-0.0000 ( 6695 PWs) bands (ev): -17.6892 -17.6892 -8.8856 -8.8856 -6.2092 -6.2092 -4.7500 -4.7500 -4.6516 -4.6516 2.3017 2.3017 2.5127 2.5127 2.5374 2.5374 5.8235 5.8235 6.3699 6.3699 6.7191 6.7191 k = 0.0000 0.1757-0.0000 ( 6687 PWs) bands (ev): -17.6873 -17.6873 -8.8868 -8.8868 -6.2132 -6.2132 -4.7615 -4.7615 -4.6488 -4.6488 2.2675 2.2675 2.5088 2.5088 2.5330 2.5330 5.8952 5.8952 6.3891 6.3891 6.7974 6.7974 k = 0.0000 0.1892-0.0000 ( 6683 PWs) bands (ev): -17.6854 -17.6854 -8.8881 -8.8881 -6.2175 -6.2175 -4.7734 -4.7734 -4.6458 -4.6458 2.2327 2.2327 2.5047 2.5047 2.5285 2.5285 5.9691 5.9691 6.4093 6.4093 6.8811 6.8811 k = 0.0000 0.2027-0.0000 ( 6691 PWs) bands (ev): -17.6833 -17.6833 -8.8895 -8.8895 -6.2220 -6.2220 -4.7854 -4.7854 -4.6427 -4.6427 2.1976 2.1976 2.5005 2.5005 2.5238 2.5238 6.0448 6.0448 6.4307 6.4307 6.9700 6.9700 k = 0.0000 0.2162-0.0000 ( 6695 PWs) bands (ev): -17.6812 -17.6812 -8.8909 -8.8909 -6.2267 -6.2267 -4.7974 -4.7974 -4.6395 -4.6395 2.1624 2.1624 2.4963 2.4963 2.5189 2.5189 6.1216 6.1216 6.4530 6.4530 7.0638 7.0638 k = 0.0000 0.2297-0.0000 ( 6695 PWs) bands (ev): -17.6791 -17.6791 -8.8924 -8.8924 -6.2316 -6.2316 -4.8094 -4.8094 -4.6362 -4.6362 2.1274 2.1274 2.4919 2.4919 2.5139 2.5139 6.1990 6.1990 6.4762 6.4762 7.1620 7.1620 k = 0.0000 0.2432-0.0000 ( 6695 PWs) bands (ev): -17.6769 -17.6769 -8.8940 -8.8940 -6.2366 -6.2366 -4.8212 -4.8212 -4.6329 -4.6329 2.0929 2.0929 2.4875 2.4875 2.5089 2.5089 6.2767 6.2767 6.5001 6.5001 7.2643 7.2643 k = 0.0000 0.2568-0.0000 ( 6695 PWs) bands (ev): -17.6747 -17.6747 -8.8955 -8.8955 -6.2417 -6.2417 -4.8327 -4.8327 -4.6296 -4.6296 2.0589 2.0589 2.4831 2.4831 2.5038 2.5038 6.3540 6.3540 6.5246 6.5246 7.3701 7.3701 k = 0.0000 0.2703-0.0000 ( 6679 PWs) bands (ev): -17.6726 -17.6726 -8.8971 -8.8971 -6.2469 -6.2469 -4.8440 -4.8440 -4.6263 -4.6263 2.0259 2.0259 2.4787 2.4787 2.4986 2.4986 6.4306 6.4306 6.5495 6.5495 7.4787 7.4787 k = 0.0000 0.2838-0.0000 ( 6675 PWs) bands (ev): -17.6704 -17.6704 -8.8987 -8.8987 -6.2522 -6.2522 -4.8549 -4.8549 -4.6230 -4.6230 1.9938 1.9938 2.4743 2.4743 2.4935 2.4935 6.5062 6.5062 6.5747 6.5747 7.5893 7.5893 k = 0.0000 0.2973-0.0000 ( 6663 PWs) bands (ev): -17.6683 -17.6683 -8.9003 -8.9003 -6.2574 -6.2574 -4.8653 -4.8653 -4.6197 -4.6197 1.9630 1.9630 2.4700 2.4700 2.4885 2.4885 6.5803 6.5803 6.5999 6.5999 7.7012 7.7012 k = 0.0000 0.3108-0.0000 ( 6663 PWs) bands (ev): -17.6663 -17.6663 -8.9019 -8.9019 -6.2625 -6.2625 -4.8751 -4.8751 -4.6166 -4.6166 1.9335 1.9335 2.4658 2.4658 2.4835 2.4835 6.6251 6.6251 6.6525 6.6525 7.8132 7.8132 k = 0.0000 0.3243-0.0000 ( 6679 PWs) bands (ev): -17.6643 -17.6643 -8.9034 -8.9034 -6.2676 -6.2676 -4.8845 -4.8845 -4.6135 -4.6135 1.9055 1.9055 2.4617 2.4617 2.4787 2.4787 6.6500 6.6500 6.7224 6.7224 7.9244 7.9244 k = 0.0000 0.3378-0.0000 ( 6676 PWs) bands (ev): -17.6623 -17.6623 -8.9049 -8.9049 -6.2725 -6.2725 -4.8932 -4.8932 -4.6106 -4.6106 1.8791 1.8791 2.4577 2.4577 2.4741 2.4741 6.6743 6.6743 6.7898 6.7898 8.0336 8.0336 k = 0.0000 0.3514-0.0000 ( 6672 PWs) bands (ev): -17.6605 -17.6605 -8.9064 -8.9064 -6.2772 -6.2772 -4.9013 -4.9013 -4.6078 -4.6078 1.8544 1.8544 2.4540 2.4540 2.4697 2.4697 6.6979 6.6979 6.8542 6.8542 8.1396 8.1396 k = 0.0000 0.3649-0.0000 ( 6648 PWs) bands (ev): -17.6588 -17.6588 -8.9077 -8.9077 -6.2817 -6.2817 -4.9088 -4.9088 -4.6052 -4.6052 1.8315 1.8315 2.4504 2.4504 2.4656 2.4656 6.7206 6.7206 6.9151 6.9151 8.2410 8.2410 k = 0.0000 0.3784-0.0000 ( 6644 PWs) bands (ev): -17.6572 -17.6572 -8.9090 -8.9090 -6.2859 -6.2859 -4.9156 -4.9156 -4.6027 -4.6027 1.8106 1.8106 2.4471 2.4471 2.4617 2.4617 6.7421 6.7421 6.9722 6.9722 8.3365 8.3365 k = 0.0000 0.3919-0.0000 ( 6644 PWs) bands (ev): -17.6558 -17.6558 -8.9102 -8.9102 -6.2897 -6.2897 -4.9217 -4.9217 -4.6005 -4.6005 1.7916 1.7916 2.4441 2.4441 2.4581 2.4581 6.7621 6.7621 7.0251 7.0251 8.4250 8.4250 k = 0.0000 0.4054-0.0000 ( 6636 PWs) bands (ev): -17.6545 -17.6545 -8.9113 -8.9113 -6.2932 -6.2932 -4.9271 -4.9271 -4.5985 -4.5985 1.7747 1.7747 2.4414 2.4414 2.4549 2.4549 6.7804 6.7804 7.0732 7.0732 8.5053 8.5053 k = 0.0000 0.4189-0.0000 ( 6640 PWs) bands (ev): -17.6533 -17.6533 -8.9123 -8.9123 -6.2964 -6.2964 -4.9317 -4.9317 -4.5967 -4.5967 1.7600 1.7600 2.4389 2.4389 2.4521 2.4521 6.7969 6.7969 7.1161 7.1161 8.5763 8.5763 k = 0.0000 0.4324-0.0000 ( 6640 PWs) bands (ev): -17.6523 -17.6523 -8.9131 -8.9131 -6.2991 -6.2991 -4.9357 -4.9357 -4.5952 -4.5952 1.7474 1.7474 2.4369 2.4369 2.4496 2.4496 6.8112 6.8112 7.1533 7.1533 8.6374 8.6374 k = 0.0000 0.4459-0.0000 ( 6628 PWs) bands (ev): -17.6515 -17.6515 -8.9138 -8.9138 -6.3013 -6.3013 -4.9389 -4.9389 -4.5939 -4.5939 1.7370 1.7370 2.4351 2.4351 2.4476 2.4476 6.8232 6.8232 7.1845 7.1845 8.6878 8.6878 k = 0.0000 0.4595-0.0000 ( 6640 PWs) bands (ev): -17.6509 -17.6509 -8.9144 -8.9144 -6.3031 -6.3031 -4.9415 -4.9415 -4.5929 -4.5929 1.7290 1.7290 2.4338 2.4338 2.4460 2.4460 6.8327 6.8327 7.2091 7.2091 8.7272 8.7272 k = 0.0000 0.4730-0.0000 ( 6640 PWs) bands (ev): -17.6504 -17.6504 -8.9148 -8.9148 -6.3043 -6.3043 -4.9433 -4.9433 -4.5922 -4.5922 1.7232 1.7232 2.4328 2.4328 2.4448 2.4448 6.8396 6.8396 7.2270 7.2270 8.7555 8.7555 k = 0.0000 0.4865-0.0000 ( 6640 PWs) bands (ev): -17.6501 -17.6501 -8.9150 -8.9150 -6.3051 -6.3051 -4.9444 -4.9444 -4.5918 -4.5918 1.7197 1.7197 2.4322 2.4322 2.4442 2.4442 6.8438 6.8438 7.2379 7.2379 8.7725 8.7725 k = 0.0000 0.5000-0.0000 ( 6696 PWs) bands (ev): -17.6500 -17.6500 -8.9151 -8.9151 -6.3054 -6.3054 -4.9447 -4.9447 -4.5917 -4.5917 1.7185 1.7185 2.4320 2.4320 2.4439 2.4439 6.8452 6.8452 7.2415 7.2415 8.7781 8.7781 k = 0.0000 0.5000-0.0000 ( 6696 PWs) bands (ev): -17.6500 -17.6500 -8.9151 -8.9151 -6.3054 -6.3054 -4.9447 -4.9447 -4.5917 -4.5917 1.7185 1.7185 2.4320 2.4320 2.4439 2.4439 6.8452 6.8452 7.2415 7.2415 8.7781 8.7781 k = 0.0135 0.5000-0.0000 ( 6640 PWs) bands (ev): -17.6499 -17.6499 -8.9149 -8.9149 -6.3057 -6.3057 -4.9451 -4.9451 -4.5923 -4.5923 1.7195 1.7195 2.4319 2.4319 2.4438 2.4438 6.8473 6.8473 7.2428 7.2428 8.7603 8.7603 k = 0.0270 0.5000-0.0000 ( 6636 PWs) bands (ev): -17.6497 -17.6497 -8.9145 -8.9145 -6.3065 -6.3065 -4.9461 -4.9461 -4.5941 -4.5941 1.7225 1.7225 2.4313 2.4313 2.4435 2.4435 6.8535 6.8535 7.2469 7.2469 8.7124 8.7124 k = 0.0405 0.5000-0.0000 ( 6636 PWs) bands (ev): -17.6493 -17.6493 -8.9137 -8.9137 -6.3079 -6.3079 -4.9478 -4.9478 -4.5971 -4.5971 1.7275 1.7275 2.4300 2.4300 2.4435 2.4435 6.8632 6.8632 7.2542 7.2542 8.6446 8.6446 k = 0.0541 0.5000-0.0000 ( 6654 PWs) bands (ev): -17.6487 -17.6487 -8.9125 -8.9125 -6.3098 -6.3098 -4.9503 -4.9503 -4.6011 -4.6011 1.7344 1.7344 2.4277 2.4277 2.4440 2.4440 6.8758 6.8758 7.2656 7.2656 8.5647 8.5647 k = 0.0676 0.5000-0.0000 ( 6658 PWs) bands (ev): -17.6479 -17.6479 -8.9111 -8.9111 -6.3123 -6.3123 -4.9535 -4.9535 -4.6061 -4.6061 1.7431 1.7431 2.4242 2.4242 2.4452 2.4452 6.8900 6.8900 7.2820 7.2820 8.4775 8.4775 k = 0.0811 0.5000-0.0000 ( 6666 PWs) bands (ev): -17.6470 -17.6470 -8.9094 -8.9094 -6.3153 -6.3153 -4.9574 -4.9574 -4.6120 -4.6120 1.7536 1.7536 2.4196 2.4196 2.4470 2.4470 6.9046 6.9046 7.3048 7.3048 8.3858 8.3858 k = 0.0946 0.5000-0.0000 ( 6658 PWs) bands (ev): -17.6460 -17.6460 -8.9074 -8.9074 -6.3189 -6.3189 -4.9622 -4.9622 -4.6186 -4.6186 1.7657 1.7657 2.4141 2.4141 2.4494 2.4494 6.9181 6.9181 7.3354 7.3354 8.2914 8.2914 k = 0.1081 0.5000-0.0000 ( 6660 PWs) bands (ev): -17.6448 -17.6448 -8.9051 -8.9051 -6.3229 -6.3229 -4.9679 -4.9679 -4.6257 -4.6257 1.7794 1.7794 2.4077 2.4077 2.4522 2.4522 6.9294 6.9294 7.3749 7.3749 8.1956 8.1956 k = 0.1216 0.5000-0.0000 ( 6672 PWs) bands (ev): -17.6434 -17.6434 -8.9026 -8.9026 -6.3275 -6.3275 -4.9745 -4.9745 -4.6332 -4.6332 1.7944 1.7944 2.4006 2.4006 2.4555 2.4555 6.9376 6.9376 7.4240 7.4240 8.0992 8.0992 k = 0.1351 0.5000-0.0000 ( 6668 PWs) bands (ev): -17.6420 -17.6420 -8.8998 -8.8998 -6.3325 -6.3325 -4.9820 -4.9820 -4.6409 -4.6409 1.8107 1.8107 2.3929 2.3929 2.4591 2.4591 6.9425 6.9425 7.4830 7.4830 8.0030 8.0030 k = 0.1486 0.5000-0.0000 ( 6670 PWs) bands (ev): -17.6404 -17.6404 -8.8968 -8.8968 -6.3380 -6.3380 -4.9904 -4.9904 -4.6486 -4.6486 1.8281 1.8281 2.3847 2.3847 2.4631 2.4631 6.9441 6.9441 7.5518 7.5518 7.9075 7.9075 k = 0.1622 0.5000-0.0000 ( 6670 PWs) bands (ev): -17.6387 -17.6387 -8.8937 -8.8937 -6.3439 -6.3439 -4.9998 -4.9998 -4.6562 -4.6562 1.8465 1.8465 2.3760 2.3760 2.4673 2.4673 6.9427 6.9427 7.6298 7.6298 7.8134 7.8134 k = 0.1757 0.5000-0.0000 ( 6670 PWs) bands (ev): -17.6370 -17.6370 -8.8903 -8.8903 -6.3502 -6.3502 -5.0100 -5.0100 -4.6636 -4.6636 1.8657 1.8657 2.3669 2.3669 2.4719 2.4719 6.9388 6.9388 7.7125 7.7125 7.7249 7.7249 k = 0.1892 0.5000-0.0000 ( 6662 PWs) bands (ev): -17.6351 -17.6351 -8.8867 -8.8867 -6.3569 -6.3569 -5.0211 -5.0211 -4.6706 -4.6706 1.8855 1.8855 2.3576 2.3576 2.4766 2.4766 6.9326 6.9326 7.6296 7.6296 7.8124 7.8124 k = 0.2027 0.5000-0.0000 ( 6662 PWs) bands (ev): -17.6332 -17.6332 -8.8831 -8.8831 -6.3639 -6.3639 -5.0330 -5.0330 -4.6771 -4.6771 1.9058 1.9058 2.3481 2.3481 2.4815 2.4815 6.9247 6.9247 7.5412 7.5412 7.9153 7.9153 k = 0.2162 0.5000-0.0000 ( 6660 PWs) bands (ev): -17.6313 -17.6313 -8.8793 -8.8793 -6.3712 -6.3712 -5.0456 -5.0456 -4.6831 -4.6831 1.9265 1.9265 2.3386 2.3386 2.4866 2.4866 6.9153 6.9153 7.4552 7.4552 8.0257 8.0257 k = 0.2297 0.5000-0.0000 ( 6650 PWs) bands (ev): -17.6293 -17.6293 -8.8754 -8.8754 -6.3787 -6.3787 -5.0588 -5.0588 -4.6886 -4.6886 1.9473 1.9473 2.3290 2.3290 2.4918 2.4918 6.9047 6.9047 7.3720 7.3720 8.1430 8.1430 k = 0.2432 0.5000-0.0000 ( 6642 PWs) bands (ev): -17.6273 -17.6273 -8.8715 -8.8715 -6.3865 -6.3865 -5.0723 -5.0723 -4.6936 -4.6936 1.9681 1.9681 2.3194 2.3194 2.4971 2.4971 6.8932 6.8932 7.2916 7.2916 8.2667 8.2667 k = 0.2568 0.5000-0.0000 ( 6646 PWs) bands (ev): -17.6252 -17.6252 -8.8676 -8.8676 -6.3944 -6.3944 -5.0862 -5.0862 -4.6980 -4.6980 1.9888 1.9888 2.3100 2.3100 2.5024 2.5024 6.8809 6.8809 7.2143 7.2143 8.3964 8.3964 k = 0.2703 0.5000-0.0000 ( 6646 PWs) bands (ev): -17.6232 -17.6232 -8.8637 -8.8637 -6.4024 -6.4024 -5.1002 -5.1002 -4.7019 -4.7019 2.0093 2.0093 2.3009 2.3009 2.5078 2.5078 6.8681 6.8681 7.1403 7.1403 8.5317 8.5317 k = 0.2838 0.5000-0.0000 ( 6654 PWs) bands (ev): -17.6212 -17.6212 -8.8597 -8.8597 -6.4104 -6.4104 -5.1142 -5.1142 -4.7053 -4.7053 2.0293 2.0293 2.2920 2.2920 2.5131 2.5131 6.8550 6.8550 7.0698 7.0698 8.6721 8.6721 k = 0.2973 0.5000-0.0000 ( 6654 PWs) bands (ev): -17.6192 -17.6192 -8.8559 -8.8559 -6.4184 -6.4184 -5.1280 -5.1280 -4.7083 -4.7083 2.0488 2.0488 2.2834 2.2834 2.5183 2.5183 6.8417 6.8417 7.0028 7.0028 8.8169 8.8169 k = 0.3108 0.5000-0.0000 ( 6658 PWs) bands (ev): -17.6173 -17.6173 -8.8521 -8.8521 -6.4263 -6.4263 -5.1415 -5.1415 -4.7108 -4.7108 2.0676 2.0676 2.2752 2.2752 2.5234 2.5234 6.8284 6.8284 6.9395 6.9395 8.9050 8.9050 k = 0.3243 0.5000-0.0000 ( 6662 PWs) bands (ev): -17.6154 -17.6154 -8.8485 -8.8485 -6.4340 -6.4340 -5.1547 -5.1547 -4.7130 -4.7130 2.0856 2.0856 2.2676 2.2676 2.5284 2.5284 6.8152 6.8152 6.8801 6.8801 8.8867 8.8867 k = 0.3378 0.5000-0.0000 ( 6664 PWs) bands (ev): -17.6137 -17.6137 -8.8450 -8.8450 -6.4415 -6.4415 -5.1672 -5.1672 -4.7149 -4.7149 2.1027 2.1027 2.2604 2.2604 2.5331 2.5331 6.8022 6.8022 6.8246 6.8246 8.8692 8.8692 k = 0.3514 0.5000-0.0000 ( 6660 PWs) bands (ev): -17.6120 -17.6120 -8.8416 -8.8416 -6.4487 -6.4487 -5.1792 -5.1792 -4.7164 -4.7164 2.1187 2.1187 2.2538 2.2538 2.5377 2.5377 6.7728 6.7728 6.7901 6.7901 8.8524 8.8524 k = 0.3649 0.5000-0.0000 ( 6664 PWs) bands (ev): -17.6104 -17.6104 -8.8385 -8.8385 -6.4555 -6.4555 -5.1903 -5.1903 -4.7177 -4.7177 2.1335 2.1335 2.2479 2.2479 2.5419 2.5419 6.7256 6.7256 6.7781 6.7781 8.8365 8.8365 k = 0.3784 0.5000-0.0000 ( 6656 PWs) bands (ev): -17.6089 -17.6089 -8.8356 -8.8356 -6.4619 -6.4619 -5.2007 -5.2007 -4.7188 -4.7188 2.1470 2.1470 2.2427 2.2427 2.5459 2.5459 6.6826 6.6826 6.7670 6.7670 8.8215 8.8215 k = 0.3919 0.5000-0.0000 ( 6668 PWs) bands (ev): -17.6075 -17.6075 -8.8329 -8.8329 -6.4678 -6.4678 -5.2101 -5.2101 -4.7197 -4.7197 2.1589 2.1589 2.2383 2.2383 2.5495 2.5495 6.6438 6.6438 6.7566 6.7566 8.8075 8.8075 k = 0.4054 0.5000-0.0000 ( 6658 PWs) bands (ev): -17.6063 -17.6063 -8.8304 -8.8304 -6.4732 -6.4732 -5.2186 -5.2186 -4.7204 -4.7204 2.1692 2.1692 2.2349 2.2349 2.5528 2.5528 6.6094 6.6094 6.7472 6.7472 8.7944 8.7944 k = 0.4189 0.5000-0.0000 ( 6666 PWs) bands (ev): -17.6052 -17.6052 -8.8283 -8.8283 -6.4779 -6.4779 -5.2260 -5.2260 -4.7210 -4.7210 2.1776 2.1776 2.2325 2.2325 2.5557 2.5557 6.5794 6.5794 6.7389 6.7389 8.7823 8.7823 k = 0.4324 0.5000-0.0000 ( 6656 PWs) bands (ev): -17.6043 -17.6043 -8.8265 -8.8265 -6.4820 -6.4820 -5.2324 -5.2324 -4.7215 -4.7215 2.1841 2.1841 2.2312 2.2312 2.5583 2.5583 6.5540 6.5540 6.7316 6.7316 8.7711 8.7711 k = 0.4459 0.5000-0.0000 ( 6656 PWs) bands (ev): -17.6036 -17.6036 -8.8249 -8.8249 -6.4855 -6.4855 -5.2377 -5.2377 -4.7218 -4.7218 2.1886 2.1886 2.2311 2.2311 2.5603 2.5603 6.5331 6.5331 6.7256 6.7256 8.7609 8.7609 k = 0.4595 0.5000-0.0000 ( 6664 PWs) bands (ev): -17.6029 -17.6029 -8.8237 -8.8237 -6.4882 -6.4882 -5.2418 -5.2418 -4.7221 -4.7221 2.1915 2.1915 2.2316 2.2316 2.5620 2.5620 6.5168 6.5168 6.7208 6.7208 8.7522 8.7522 k = 0.4730 0.5000-0.0000 ( 6668 PWs) bands (ev): -17.6025 -17.6025 -8.8229 -8.8229 -6.4901 -6.4901 -5.2448 -5.2448 -4.7223 -4.7223 2.1930 2.1930 2.2325 2.2325 2.5631 2.5631 6.5052 6.5052 6.7174 6.7174 8.7454 8.7454 k = 0.4865 0.5000-0.0000 ( 6648 PWs) bands (ev): -17.6023 -17.6023 -8.8224 -8.8224 -6.4913 -6.4913 -5.2465 -5.2465 -4.7224 -4.7224 2.1938 2.1938 2.2332 2.2332 2.5639 2.5639 6.4982 6.4982 6.7153 6.7153 8.7411 8.7411 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): -17.6022 -17.6022 -8.8222 -8.8222 -6.4917 -6.4917 -5.2471 -5.2471 -4.7224 -4.7224 2.1940 2.1940 2.2335 2.2335 2.5641 2.5641 6.4958 6.4958 6.7146 6.7146 8.7396 8.7396 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): -17.6022 -17.6022 -8.8222 -8.8222 -6.4917 -6.4917 -5.2471 -5.2471 -4.7224 -4.7224 2.1940 2.1940 2.2335 2.2335 2.5641 2.5641 6.4958 6.4958 6.7146 6.7146 8.7396 8.7396 k = 0.4904 0.4904-0.0000 ( 6652 PWs) bands (ev): -17.6023 -17.6023 -8.8224 -8.8224 -6.4913 -6.4913 -5.2465 -5.2465 -4.7224 -4.7224 2.1938 2.1938 2.2332 2.2332 2.5638 2.5638 6.4982 6.4982 6.7153 6.7153 8.7411 8.7411 k = 0.4808 0.4808-0.0000 ( 6664 PWs) bands (ev): -17.6025 -17.6025 -8.8229 -8.8229 -6.4901 -6.4901 -5.2447 -5.2447 -4.7223 -4.7223 2.1931 2.1931 2.2325 2.2325 2.5631 2.5631 6.5052 6.5052 6.7175 6.7175 8.7456 8.7456 k = 0.4712 0.4712-0.0000 ( 6664 PWs) bands (ev): -17.6030 -17.6030 -8.8238 -8.8238 -6.4881 -6.4881 -5.2417 -5.2417 -4.7221 -4.7221 2.1917 2.1917 2.2314 2.2314 2.5619 2.5619 6.5168 6.5168 6.7210 6.7210 8.7527 8.7527 k = 0.4615 0.4615-0.0000 ( 6664 PWs) bands (ev): -17.6036 -17.6036 -8.8250 -8.8250 -6.4854 -6.4854 -5.2376 -5.2376 -4.7219 -4.7219 2.1894 2.1894 2.2304 2.2304 2.5603 2.5603 6.5327 6.5327 6.7261 6.7261 8.7623 8.7623 k = 0.4519 0.4519-0.0000 ( 6654 PWs) bands (ev): -17.6044 -17.6044 -8.8265 -8.8265 -6.4819 -6.4819 -5.2322 -5.2322 -4.7215 -4.7215 2.1859 2.1859 2.2299 2.2299 2.5583 2.5583 6.5525 6.5525 6.7329 6.7329 8.7739 8.7739 k = 0.4423 0.4423-0.0000 ( 6658 PWs) bands (ev): -17.6053 -17.6053 -8.8283 -8.8283 -6.4776 -6.4776 -5.2258 -5.2258 -4.7212 -4.7212 2.1810 2.1810 2.2300 2.2300 2.5558 2.5558 6.5756 6.5756 6.7416 6.7416 8.7873 8.7873 k = 0.4327 0.4327-0.0000 ( 6654 PWs) bands (ev): -17.6064 -17.6064 -8.8304 -8.8304 -6.4727 -6.4727 -5.2182 -5.2182 -4.7207 -4.7207 2.1748 2.1748 2.2310 2.2310 2.5531 2.5531 6.6011 6.6011 6.7528 6.7528 8.8023 8.8023 k = 0.4231 0.4231-0.0000 ( 6656 PWs) bands (ev): -17.6077 -17.6077 -8.8327 -8.8327 -6.4671 -6.4671 -5.2096 -5.2096 -4.7202 -4.7202 2.1674 2.1674 2.2328 2.2328 2.5500 2.5500 6.6277 6.6277 6.7673 6.7673 8.8190 8.8190 k = 0.4135 0.4135-0.0000 ( 6670 PWs) bands (ev): -17.6092 -17.6092 -8.8353 -8.8353 -6.4610 -6.4610 -5.1999 -5.1999 -4.7195 -4.7195 2.1590 2.1590 2.2354 2.2354 2.5466 2.5466 6.6534 6.6534 6.7866 6.7866 8.8372 8.8372 k = 0.4038 0.4038-0.0000 ( 6664 PWs) bands (ev): -17.6108 -17.6108 -8.8380 -8.8380 -6.4542 -6.4542 -5.1893 -5.1893 -4.7189 -4.7189 2.1499 2.1499 2.2386 2.2386 2.5431 2.5431 6.6764 6.6764 6.8120 6.8120 8.8571 8.8571 k = 0.3942 0.3942-0.0000 ( 6664 PWs) bands (ev): -17.6125 -17.6125 -8.8409 -8.8409 -6.4469 -6.4469 -5.1778 -5.1778 -4.7181 -4.7181 2.1405 2.1405 2.2424 2.2424 2.5394 2.5394 6.6953 6.6953 6.8442 6.8442 8.8787 8.8787 k = 0.3846 0.3846-0.0000 ( 6686 PWs) bands (ev): -17.6144 -17.6144 -8.8439 -8.8439 -6.4391 -6.4391 -5.1654 -5.1654 -4.7173 -4.7173 2.1308 2.1308 2.2468 2.2468 2.5356 2.5356 6.7099 6.7099 6.8826 6.8826 8.9020 8.9020 k = 0.3750 0.3750-0.0000 ( 6674 PWs) bands (ev): -17.6164 -17.6164 -8.8470 -8.8470 -6.4309 -6.4309 -5.1522 -5.1522 -4.7163 -4.7163 2.1212 2.1212 2.2518 2.2518 2.5318 2.5318 6.7209 6.7209 6.9258 6.9258 8.9269 8.9269 k = 0.3654 0.3654-0.0000 ( 6668 PWs) bands (ev): -17.6186 -17.6186 -8.8501 -8.8501 -6.4223 -6.4223 -5.1383 -5.1383 -4.7153 -4.7153 2.1118 2.1118 2.2571 2.2571 2.5279 2.5279 6.7288 6.7288 6.9721 6.9721 8.9535 8.9535 k = 0.3558 0.3558-0.0000 ( 6668 PWs) bands (ev): -17.6208 -17.6208 -8.8533 -8.8533 -6.4134 -6.4134 -5.1237 -5.1237 -4.7143 -4.7143 2.1030 2.1030 2.2630 2.2630 2.5242 2.5242 6.7342 6.7342 7.0201 7.0201 8.9815 8.9815 k = 0.3462 0.3462-0.0000 ( 6660 PWs) bands (ev): -17.6232 -17.6232 -8.8564 -8.8564 -6.4042 -6.4042 -5.1085 -5.1085 -4.7131 -4.7131 2.0948 2.0948 2.2692 2.2692 2.5205 2.5205 6.7371 6.7371 7.0684 7.0684 9.0084 9.0084 k = 0.3365 0.3365-0.0000 ( 6662 PWs) bands (ev): -17.6257 -17.6257 -8.8595 -8.8595 -6.3948 -6.3948 -5.0928 -5.0928 -4.7119 -4.7119 2.0875 2.0875 2.2758 2.2758 2.5171 2.5171 6.7376 6.7376 7.1156 7.1156 8.9392 8.9392 k = 0.3269 0.3269-0.0000 ( 6660 PWs) bands (ev): -17.6283 -17.6283 -8.8625 -8.8625 -6.3853 -6.3853 -5.0766 -5.0766 -4.7106 -4.7106 2.0811 2.0811 2.2828 2.2828 2.5139 2.5139 6.7357 6.7357 7.1600 7.1600 8.8161 8.8161 k = 0.3173 0.3173-0.0000 ( 6676 PWs) bands (ev): -17.6309 -17.6309 -8.8654 -8.8654 -6.3756 -6.3756 -5.0600 -5.0600 -4.7092 -4.7092 2.0760 2.0760 2.2902 2.2902 2.5109 2.5109 6.7311 6.7311 7.2000 7.2000 8.6929 8.6929 k = 0.3077 0.3077-0.0000 ( 6666 PWs) bands (ev): -17.6337 -17.6337 -8.8682 -8.8682 -6.3658 -6.3658 -5.0431 -5.0431 -4.7078 -4.7078 2.0722 2.0722 2.2979 2.2979 2.5082 2.5082 6.7239 6.7239 7.2336 7.2336 8.5707 8.5707 k = 0.2981 0.2981-0.0000 ( 6666 PWs) bands (ev): -17.6365 -17.6365 -8.8708 -8.8708 -6.3560 -6.3560 -5.0260 -5.0260 -4.7063 -4.7063 2.0699 2.0699 2.3060 2.3060 2.5059 2.5059 6.7137 6.7137 7.2587 7.2587 8.4500 8.4500 k = 0.2885 0.2885-0.0000 ( 6670 PWs) bands (ev): -17.6394 -17.6394 -8.8733 -8.8733 -6.3463 -6.3463 -5.0087 -5.0087 -4.7048 -4.7048 2.0691 2.0691 2.3144 2.3144 2.5039 2.5039 6.7005 6.7005 7.2732 7.2732 8.3309 8.3309 k = 0.2788 0.2788-0.0000 ( 6674 PWs) bands (ev): -17.6423 -17.6423 -8.8755 -8.8755 -6.3366 -6.3366 -4.9913 -4.9913 -4.7032 -4.7032 2.0700 2.0700 2.3230 2.3230 2.5023 2.5023 6.6841 6.6841 7.2754 7.2754 8.2135 8.2135 k = 0.2692 0.2692-0.0000 ( 6674 PWs) bands (ev): -17.6452 -17.6452 -8.8776 -8.8776 -6.3270 -6.3270 -4.9738 -4.9738 -4.7015 -4.7015 2.0726 2.0726 2.3319 2.3319 2.5011 2.5011 6.6643 6.6643 7.2643 7.2643 8.0980 8.0980 k = 0.2596 0.2596-0.0000 ( 6662 PWs) bands (ev): -17.6482 -17.6482 -8.8794 -8.8794 -6.3176 -6.3176 -4.9564 -4.9564 -4.6999 -4.6999 2.0771 2.0771 2.3411 2.3411 2.5004 2.5004 6.6411 6.6411 7.2397 7.2397 7.9845 7.9845 k = 0.2500 0.2500-0.0000 ( 6673 PWs) bands (ev): -17.6512 -17.6512 -8.8811 -8.8811 -6.3083 -6.3083 -4.9390 -4.9390 -4.6981 -4.6981 2.0834 2.0834 2.3504 2.3504 2.5000 2.5000 6.6142 6.6142 7.2029 7.2029 7.8732 7.8732 k = 0.2404 0.2404-0.0000 ( 6671 PWs) bands (ev): -17.6542 -17.6542 -8.8825 -8.8825 -6.2992 -6.2992 -4.9218 -4.9218 -4.6964 -4.6964 2.0916 2.0916 2.3600 2.3600 2.5001 2.5001 6.5834 6.5834 7.1556 7.1556 7.7643 7.7643 k = 0.2308 0.2308-0.0000 ( 6665 PWs) bands (ev): -17.6572 -17.6572 -8.8837 -8.8837 -6.2904 -6.2904 -4.9048 -4.9048 -4.6947 -4.6947 2.1017 2.1017 2.3698 2.3698 2.5006 2.5006 6.5485 6.5485 7.1003 7.1003 7.6579 7.6579 k = 0.2212 0.2212-0.0000 ( 6669 PWs) bands (ev): -17.6602 -17.6602 -8.8847 -8.8847 -6.2819 -6.2819 -4.8881 -4.8881 -4.6929 -4.6929 2.1137 2.1137 2.3797 2.3797 2.5015 2.5015 6.5092 6.5092 7.0395 7.0395 7.5541 7.5541 k = 0.2115 0.2115-0.0000 ( 6685 PWs) bands (ev): -17.6631 -17.6631 -8.8854 -8.8854 -6.2737 -6.2737 -4.8717 -4.8717 -4.6912 -4.6912 2.1275 2.1275 2.3897 2.3897 2.5029 2.5029 6.4654 6.4654 6.9757 6.9757 7.4532 7.4532 k = 0.2019 0.2019-0.0000 ( 6685 PWs) bands (ev): -17.6660 -17.6660 -8.8860 -8.8860 -6.2657 -6.2657 -4.8557 -4.8557 -4.6895 -4.6895 2.1431 2.1431 2.3997 2.3997 2.5046 2.5046 6.4167 6.4167 6.9112 6.9112 7.3553 7.3553 k = 0.1923 0.1923-0.0000 ( 6683 PWs) bands (ev): -17.6689 -17.6689 -8.8864 -8.8864 -6.2582 -6.2582 -4.8400 -4.8400 -4.6878 -4.6878 2.1605 2.1605 2.4098 2.4098 2.5066 2.5066 6.3631 6.3631 6.8478 6.8478 7.2605 7.2605 k = 0.1827 0.1827-0.0000 ( 6687 PWs) bands (ev): -17.6716 -17.6716 -8.8865 -8.8865 -6.2509 -6.2509 -4.8249 -4.8249 -4.6862 -4.6862 2.1795 2.1795 2.4199 2.4199 2.5090 2.5090 6.3047 6.3047 6.7869 6.7869 7.1691 7.1691 k = 0.1731 0.1731-0.0000 ( 6683 PWs) bands (ev): -17.6744 -17.6744 -8.8865 -8.8865 -6.2440 -6.2440 -4.8102 -4.8102 -4.6846 -4.6846 2.2001 2.2001 2.4300 2.4300 2.5117 2.5117 6.2419 6.2419 6.7293 6.7293 7.0812 7.0812 k = 0.1635 0.1635-0.0000 ( 6679 PWs) bands (ev): -17.6770 -17.6770 -8.8864 -8.8864 -6.2375 -6.2375 -4.7961 -4.7961 -4.6831 -4.6831 2.2220 2.2220 2.4399 2.4399 2.5146 2.5146 6.1754 6.1754 6.6756 6.6756 6.9969 6.9969 k = 0.1538 0.1538-0.0000 ( 6679 PWs) bands (ev): -17.6795 -17.6795 -8.8861 -8.8861 -6.2314 -6.2314 -4.7826 -4.7826 -4.6816 -4.6816 2.2451 2.2451 2.4498 2.4498 2.5178 2.5178 6.1062 6.1062 6.6258 6.6258 6.9165 6.9165 k = 0.1442 0.1442-0.0000 ( 6683 PWs) bands (ev): -17.6820 -17.6820 -8.8857 -8.8857 -6.2257 -6.2257 -4.7697 -4.7697 -4.6802 -4.6802 2.2691 2.2691 2.4593 2.4593 2.5212 2.5212 6.0352 6.0352 6.5798 6.5798 6.8399 6.8399 k = 0.1346 0.1346-0.0000 ( 6687 PWs) bands (ev): -17.6843 -17.6843 -8.8852 -8.8852 -6.2203 -6.2203 -4.7574 -4.7574 -4.6789 -4.6789 2.2940 2.2940 2.4687 2.4687 2.5248 2.5248 5.9636 5.9636 6.5374 6.5374 6.7675 6.7675 k = 0.1250 0.1250-0.0000 ( 6701 PWs) bands (ev): -17.6865 -17.6865 -8.8846 -8.8846 -6.2153 -6.2153 -4.7459 -4.7459 -4.6777 -4.6777 2.3193 2.3193 2.4777 2.4777 2.5284 2.5284 5.8924 5.8924 6.4983 6.4983 6.6993 6.6993 k = 0.1154 0.1154-0.0000 ( 6693 PWs) bands (ev): -17.6886 -17.6886 -8.8840 -8.8840 -6.2108 -6.2108 -4.7350 -4.7350 -4.6765 -4.6765 2.3449 2.3449 2.4864 2.4864 2.5322 2.5322 5.8226 5.8226 6.4623 6.4623 6.6354 6.6354 k = 0.1058 0.1058-0.0000 ( 6693 PWs) bands (ev): -17.6906 -17.6906 -8.8833 -8.8833 -6.2066 -6.2066 -4.7249 -4.7249 -4.6755 -4.6755 2.3703 2.3703 2.4947 2.4947 2.5360 2.5360 5.7549 5.7549 6.4292 6.4292 6.5761 6.5761 k = 0.0962 0.0962-0.0000 ( 6693 PWs) bands (ev): -17.6924 -17.6924 -8.8826 -8.8826 -6.2028 -6.2028 -4.7156 -4.7156 -4.6745 -4.6745 2.3951 2.3951 2.5025 2.5025 2.5398 2.5398 5.6902 5.6902 6.3991 6.3991 6.5214 6.5214 k = 0.0865 0.0865-0.0000 ( 6697 PWs) bands (ev): -17.6940 -17.6940 -8.8819 -8.8819 -6.1994 -6.1994 -4.7071 -4.7071 -4.6736 -4.6736 2.4190 2.4190 2.5100 2.5100 2.5436 2.5436 5.6292 5.6292 6.3717 6.3717 6.4715 6.4715 k = 0.0769 0.0769-0.0000 ( 6695 PWs) bands (ev): -17.6955 -17.6955 -8.8812 -8.8812 -6.1963 -6.1963 -4.6994 -4.6994 -4.6728 -4.6728 2.4415 2.4415 2.5171 2.5171 2.5473 2.5473 5.5726 5.5726 6.3472 6.3472 6.4264 6.4264 k = 0.0673 0.0673-0.0000 ( 6691 PWs) bands (ev): -17.6968 -17.6968 -8.8806 -8.8806 -6.1936 -6.1936 -4.6926 -4.6926 -4.6722 -4.6722 2.4619 2.4619 2.5240 2.5240 2.5508 2.5508 5.5210 5.5210 6.3254 6.3254 6.3864 6.3864 k = 0.0577 0.0577-0.0000 ( 6687 PWs) bands (ev): -17.6980 -17.6980 -8.8800 -8.8800 -6.1913 -6.1913 -4.6866 -4.6866 -4.6716 -4.6716 2.4797 2.4797 2.5310 2.5310 2.5541 2.5541 5.4749 5.4749 6.3065 6.3065 6.3515 6.3515 k = 0.0481 0.0481-0.0000 ( 6673 PWs) bands (ev): -17.6990 -17.6990 -8.8795 -8.8795 -6.1894 -6.1894 -4.6816 -4.6816 -4.6711 -4.6711 2.4941 2.4941 2.5383 2.5383 2.5571 2.5571 5.4349 5.4349 6.2904 6.2904 6.3217 6.3217 k = 0.0385 0.0385-0.0000 ( 6669 PWs) bands (ev): -17.6998 -17.6998 -8.8790 -8.8790 -6.1878 -6.1878 -4.6774 -4.6774 -4.6707 -4.6707 2.5048 2.5048 2.5458 2.5458 2.5596 2.5596 5.4014 5.4014 6.2772 6.2772 6.2973 6.2973 k = 0.0288 0.0288-0.0000 ( 6659 PWs) bands (ev): -17.7005 -17.7005 -8.8786 -8.8786 -6.1866 -6.1866 -4.6741 -4.6741 -4.6703 -4.6703 2.5121 2.5121 2.5531 2.5531 2.5617 2.5617 5.3750 5.3750 6.2669 6.2669 6.2782 6.2782 k = 0.0192 0.0192-0.0000 ( 6655 PWs) bands (ev): -17.7009 -17.7009 -8.8784 -8.8784 -6.1857 -6.1857 -4.6718 -4.6718 -4.6701 -4.6701 2.5166 2.5166 2.5592 2.5592 2.5633 2.5633 5.3558 5.3558 6.2595 6.2595 6.2645 6.2645 k = 0.0096 0.0096-0.0000 ( 6665 PWs) bands (ev): -17.7012 -17.7012 -8.8782 -8.8782 -6.1852 -6.1852 -4.6704 -4.6704 -4.6700 -4.6700 2.5191 2.5191 2.5632 2.5632 2.5642 2.5642 5.3442 5.3442 6.2551 6.2551 6.2563 6.2563 k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -17.7013 -17.7013 -8.8782 -8.8782 -6.1850 -6.1850 -4.6699 -4.6699 -4.6699 -4.6699 2.5199 2.5199 2.5646 2.5646 2.5646 2.5646 5.3403 5.3403 6.2536 6.2536 6.2536 6.2536 k = 0.0000 0.0000 0.0000 ( 6667 PWs) bands (ev): -17.7013 -17.7013 -8.8782 -8.8782 -6.1850 -6.1850 -4.6699 -4.6699 -4.6699 -4.6699 2.5199 2.5199 2.5646 2.5646 2.5646 2.5646 5.3403 5.3403 6.2536 6.2536 6.2536 6.2536 k = 0.0079 0.0079 0.0079 ( 6664 PWs) bands (ev): -17.7012 -17.7012 -8.8782 -8.8782 -6.1852 -6.1852 -4.6703 -4.6703 -4.6701 -4.6701 2.5191 2.5191 2.5632 2.5632 2.5642 2.5642 5.3443 5.3443 6.2557 6.2557 6.2558 6.2558 k = 0.0159 0.0159 0.0159 ( 6658 PWs) bands (ev): -17.7009 -17.7009 -8.8784 -8.8784 -6.1857 -6.1857 -4.6713 -4.6713 -4.6706 -4.6706 2.5166 2.5166 2.5593 2.5593 2.5631 2.5631 5.3561 5.3561 6.2621 6.2621 6.2624 6.2624 k = 0.0238 0.0238 0.0238 ( 6673 PWs) bands (ev): -17.7005 -17.7005 -8.8787 -8.8787 -6.1866 -6.1866 -4.6731 -4.6731 -4.6715 -4.6715 2.5121 2.5121 2.5532 2.5532 2.5612 2.5612 5.3757 5.3757 6.2726 6.2726 6.2733 6.2733 k = 0.0317 0.0317 0.0317 ( 6676 PWs) bands (ev): -17.6998 -17.6998 -8.8790 -8.8790 -6.1879 -6.1879 -4.6755 -4.6755 -4.6728 -4.6728 2.5051 2.5051 2.5458 2.5458 2.5586 2.5586 5.4027 5.4027 6.2873 6.2873 6.2886 6.2886 k = 0.0397 0.0397 0.0397 ( 6667 PWs) bands (ev): -17.6990 -17.6990 -8.8795 -8.8795 -6.1895 -6.1895 -4.6786 -4.6786 -4.6744 -4.6744 2.4951 2.4951 2.5379 2.5379 2.5553 2.5553 5.4368 5.4368 6.3062 6.3062 6.3082 6.3082 k = 0.0476 0.0476 0.0476 ( 6673 PWs) bands (ev): -17.6979 -17.6979 -8.8800 -8.8800 -6.1915 -6.1915 -4.6824 -4.6824 -4.6764 -4.6764 2.4819 2.4819 2.5302 2.5302 2.5513 2.5513 5.4776 5.4776 6.3292 6.3292 6.3321 6.3321 k = 0.0556 0.0556 0.0556 ( 6685 PWs) bands (ev): -17.6967 -17.6967 -8.8805 -8.8805 -6.1939 -6.1939 -4.6868 -4.6868 -4.6789 -4.6789 2.4657 2.4657 2.5228 2.5228 2.5465 2.5465 5.5247 5.5247 6.3561 6.3561 6.3601 6.3601 k = 0.0635 0.0635 0.0635 ( 6688 PWs) bands (ev): -17.6954 -17.6954 -8.8812 -8.8812 -6.1966 -6.1966 -4.6919 -4.6919 -4.6818 -4.6818 2.4474 2.4474 2.5155 2.5155 2.5411 2.5411 5.5774 5.5774 6.3871 6.3871 6.3922 6.3922 k = 0.0714 0.0714 0.0714 ( 6688 PWs) bands (ev): -17.6938 -17.6938 -8.8818 -8.8818 -6.1998 -6.1998 -4.6976 -4.6976 -4.6852 -4.6852 2.4276 2.4276 2.5080 2.5080 2.5350 2.5350 5.6354 5.6354 6.4218 6.4218 6.4283 6.4283 k = 0.0794 0.0794 0.0794 ( 6682 PWs) bands (ev): -17.6921 -17.6921 -8.8824 -8.8824 -6.2033 -6.2033 -4.7038 -4.7038 -4.6891 -4.6891 2.4069 2.4069 2.5002 2.5002 2.5283 2.5283 5.6982 5.6982 6.4604 6.4604 6.4683 6.4683 k = 0.0873 0.0873 0.0873 ( 6679 PWs) bands (ev): -17.6902 -17.6902 -8.8830 -8.8830 -6.2073 -6.2073 -4.7106 -4.7106 -4.6935 -4.6935 2.3858 2.3858 2.4921 2.4921 2.5210 2.5210 5.7652 5.7652 6.5026 6.5026 6.5121 6.5121 k = 0.0952 0.0952 0.0952 ( 6667 PWs) bands (ev): -17.6882 -17.6882 -8.8835 -8.8835 -6.2116 -6.2116 -4.7180 -4.7180 -4.6984 -4.6984 2.3650 2.3650 2.4835 2.4835 2.5130 2.5130 5.8360 5.8360 6.5484 6.5484 6.5596 6.5596 k = 0.1032 0.1032 0.1032 ( 6667 PWs) bands (ev): -17.6860 -17.6860 -8.8840 -8.8840 -6.2164 -6.2164 -4.7259 -4.7259 -4.7039 -4.7039 2.3447 2.3447 2.4745 2.4745 2.5045 2.5045 5.9102 5.9102 6.5976 6.5976 6.6108 6.6108 k = 0.1111 0.1111 0.1111 ( 6685 PWs) bands (ev): -17.6837 -17.6837 -8.8843 -8.8843 -6.2216 -6.2216 -4.7342 -4.7342 -4.7101 -4.7101 2.3253 2.3253 2.4649 2.4649 2.4954 2.4954 5.9874 5.9874 6.6502 6.6502 6.6653 6.6653 k = 0.1190 0.1190 0.1190 ( 6673 PWs) bands (ev): -17.6812 -17.6812 -8.8845 -8.8845 -6.2272 -6.2272 -4.7430 -4.7430 -4.7168 -4.7168 2.3072 2.3072 2.4549 2.4549 2.4857 2.4857 6.0672 6.0672 6.7060 6.7060 6.7233 6.7233 k = 0.1270 0.1270 0.1270 ( 6697 PWs) bands (ev): -17.6786 -17.6786 -8.8846 -8.8846 -6.2332 -6.2332 -4.7522 -4.7522 -4.7242 -4.7242 2.2904 2.2904 2.4443 2.4443 2.4754 2.4754 6.1491 6.1491 6.7649 6.7649 6.7844 6.7844 k = 0.1349 0.1349 0.1349 ( 6703 PWs) bands (ev): -17.6758 -17.6758 -8.8845 -8.8845 -6.2395 -6.2395 -4.7618 -4.7618 -4.7322 -4.7322 2.2754 2.2754 2.4333 2.4333 2.4646 2.4646 6.2330 6.2330 6.8267 6.8267 6.8486 6.8486 k = 0.1429 0.1429 0.1429 ( 6697 PWs) bands (ev): -17.6730 -17.6730 -8.8843 -8.8843 -6.2463 -6.2463 -4.7718 -4.7718 -4.7408 -4.7408 2.2621 2.2621 2.4219 2.4219 2.4533 2.4533 6.3184 6.3184 6.8915 6.8915 6.9158 6.9158 k = 0.1508 0.1508 0.1508 ( 6709 PWs) bands (ev): -17.6700 -17.6700 -8.8838 -8.8838 -6.2535 -6.2535 -4.7821 -4.7821 -4.7501 -4.7501 2.2507 2.2507 2.4099 2.4099 2.4415 2.4415 6.4050 6.4050 6.9590 6.9590 6.9858 6.9858 k = 0.1587 0.1587 0.1587 ( 6700 PWs) bands (ev): -17.6670 -17.6670 -8.8831 -8.8831 -6.2610 -6.2610 -4.7926 -4.7926 -4.7600 -4.7600 2.2412 2.2412 2.3975 2.3975 2.4291 2.4291 6.4925 6.4925 7.0291 7.0291 7.0585 7.0585 k = 0.1667 0.1667 0.1667 ( 6700 PWs) bands (ev): -17.6638 -17.6638 -8.8822 -8.8822 -6.2688 -6.2688 -4.8034 -4.8034 -4.7704 -4.7704 2.2336 2.2336 2.3846 2.3846 2.4162 2.4162 6.5806 6.5806 7.1016 7.1016 7.1337 7.1337 k = 0.1746 0.1746 0.1746 ( 6688 PWs) bands (ev): -17.6606 -17.6606 -8.8810 -8.8810 -6.2770 -6.2770 -4.8144 -4.8144 -4.7815 -4.7815 2.2279 2.2279 2.3713 2.3713 2.4029 2.4029 6.6690 6.6690 7.1766 7.1766 7.2113 7.2113 k = 0.1825 0.1825 0.1825 ( 6688 PWs) bands (ev): -17.6573 -17.6573 -8.8796 -8.8796 -6.2855 -6.2855 -4.8256 -4.8256 -4.7931 -4.7931 2.2240 2.2240 2.3576 2.3576 2.3890 2.3890 6.7572 6.7572 7.2537 7.2537 7.2912 7.2912 k = 0.1905 0.1905 0.1905 ( 6676 PWs) bands (ev): -17.6539 -17.6539 -8.8780 -8.8780 -6.2943 -6.2943 -4.8369 -4.8369 -4.8051 -4.8051 2.2217 2.2217 2.3435 2.3435 2.3746 2.3746 6.8448 6.8448 7.3329 7.3329 7.3733 7.3733 k = 0.1984 0.1984 0.1984 ( 6673 PWs) bands (ev): -17.6504 -17.6504 -8.8760 -8.8760 -6.3033 -6.3033 -4.8483 -4.8483 -4.8177 -4.8177 2.2209 2.2209 2.3289 2.3289 2.3598 2.3598 6.9314 6.9314 7.4141 7.4141 7.4572 7.4572 k = 0.2063 0.2063 0.2063 ( 6667 PWs) bands (ev): -17.6469 -17.6469 -8.8739 -8.8739 -6.3126 -6.3126 -4.8598 -4.8598 -4.8306 -4.8306 2.2213 2.2213 2.3140 2.3140 2.3445 2.3445 7.0162 7.0162 7.4970 7.4970 7.5430 7.5430 k = 0.2143 0.2143 0.2143 ( 6652 PWs) bands (ev): -17.6434 -17.6434 -8.8715 -8.8715 -6.3220 -6.3220 -4.8714 -4.8714 -4.8438 -4.8438 2.2228 2.2228 2.2987 2.2987 2.3287 2.3287 7.0985 7.0985 7.5815 7.5815 7.6304 7.6304 k = 0.2222 0.2222 0.2222 ( 6652 PWs) bands (ev): -17.6398 -17.6398 -8.8689 -8.8689 -6.3316 -6.3316 -4.8829 -4.8829 -4.8573 -4.8573 2.2250 2.2250 2.2831 2.2831 2.3126 2.3126 7.1775 7.1775 7.6675 7.6675 7.7191 7.7191 k = 0.2302 0.2302 0.2302 ( 6646 PWs) bands (ev): -17.6362 -17.6362 -8.8661 -8.8661 -6.3413 -6.3413 -4.8945 -4.8945 -4.8711 -4.8711 2.2275 2.2275 2.2673 2.2673 2.2960 2.2960 7.2519 7.2519 7.7546 7.7546 7.8088 7.8088 k = 0.2381 0.2381 0.2381 ( 6652 PWs) bands (ev): -17.6326 -17.6326 -8.8630 -8.8630 -6.3511 -6.3511 -4.9059 -4.9059 -4.8849 -4.8849 2.2297 2.2297 2.2518 2.2518 2.2790 2.2790 7.3205 7.3205 7.8427 7.8427 7.8992 7.8992 k = 0.2460 0.2460 0.2460 ( 6652 PWs) bands (ev): -17.6290 -17.6290 -8.8598 -8.8598 -6.3610 -6.3610 -4.9173 -4.9173 -4.8988 -4.8988 2.2275 2.2275 2.2403 2.2403 2.2616 2.2616 7.3818 7.3818 7.9313 7.9313 7.9895 7.9895 k = 0.2540 0.2540 0.2540 ( 6655 PWs) bands (ev): -17.6254 -17.6254 -8.8564 -8.8564 -6.3708 -6.3708 -4.9286 -4.9286 -4.9127 -4.9127 2.2142 2.2142 2.2392 2.2392 2.2439 2.2439 7.4343 7.4343 8.0201 8.0201 8.0787 8.0787 k = 0.2619 0.2619 0.2619 ( 6662 PWs) bands (ev): -17.6218 -17.6218 -8.8529 -8.8529 -6.3806 -6.3806 -4.9398 -4.9398 -4.9265 -4.9265 2.1977 2.1977 2.2259 2.2259 2.2404 2.2404 7.4770 7.4770 8.1083 8.1083 8.1643 8.1643 k = 0.2698 0.2698 0.2698 ( 6656 PWs) bands (ev): -17.6182 -17.6182 -8.8493 -8.8493 -6.3904 -6.3904 -4.9507 -4.9507 -4.9402 -4.9402 2.1805 2.1805 2.2077 2.2077 2.2410 2.2410 7.5093 7.5093 8.1946 8.1946 8.2418 8.2418 k = 0.2778 0.2778 0.2778 ( 6674 PWs) bands (ev): -17.6147 -17.6147 -8.8455 -8.8455 -6.4001 -6.4001 -4.9615 -4.9615 -4.9536 -4.9536 2.1630 2.1630 2.1892 2.1892 2.2406 2.2406 7.5316 7.5316 8.2753 8.2753 8.3017 8.3017 k = 0.2857 0.2857 0.2857 ( 6656 PWs) bands (ev): -17.6112 -17.6112 -8.8417 -8.8417 -6.4096 -6.4096 -4.9721 -4.9721 -4.9667 -4.9667 2.1453 2.1453 2.1705 2.1705 2.2387 2.2387 7.5454 7.5454 8.3323 8.3323 8.3401 8.3401 k = 0.2937 0.2937 0.2937 ( 6650 PWs) bands (ev): -17.6077 -17.6077 -8.8379 -8.8379 -6.4189 -6.4189 -4.9825 -4.9825 -4.9795 -4.9795 2.1275 2.1275 2.1518 2.1518 2.2350 2.2350 7.5524 7.5524 8.3333 8.3333 8.3676 8.3676 k = 0.3016 0.3016 0.3016 ( 6665 PWs) bands (ev): -17.6043 -17.6043 -8.8340 -8.8340 -6.4280 -6.4280 -4.9926 -4.9926 -4.9919 -4.9919 2.1096 2.1096 2.1330 2.1330 2.2295 2.2295 7.5551 7.5551 8.3167 8.3167 8.3578 8.3578 k = 0.3095 0.3095 0.3095 ( 6671 PWs) bands (ev): -17.6009 -17.6009 -8.8301 -8.8301 -6.4369 -6.4369 -5.0038 -5.0038 -5.0024 -5.0024 2.0917 2.0917 2.1142 2.1142 2.2219 2.2219 7.5554 7.5554 8.2922 8.2922 8.3327 8.3327 k = 0.3175 0.3175 0.3175 ( 6677 PWs) bands (ev): -17.5977 -17.5977 -8.8263 -8.8263 -6.4455 -6.4455 -5.0152 -5.0152 -5.0119 -5.0119 2.0739 2.0739 2.0954 2.0954 2.2122 2.2122 7.5552 7.5552 8.2648 8.2648 8.3033 8.3033 k = 0.3254 0.3254 0.3254 ( 6665 PWs) bands (ev): -17.5945 -17.5945 -8.8226 -8.8226 -6.4539 -6.4539 -5.0261 -5.0261 -5.0212 -5.0212 2.0563 2.0563 2.0768 2.0768 2.2003 2.2003 7.5560 7.5560 8.2369 8.2369 8.2734 8.2734 k = 0.3333 0.3333 0.3333 ( 6665 PWs) bands (ev): -17.5914 -17.5914 -8.8189 -8.8189 -6.4618 -6.4618 -5.0364 -5.0364 -5.0301 -5.0301 2.0388 2.0388 2.0583 2.0583 2.1863 2.1863 7.5589 7.5589 8.2094 8.2094 8.2442 8.2442 k = 0.3413 0.3413 0.3413 ( 6674 PWs) bands (ev): -17.5883 -17.5883 -8.8153 -8.8153 -6.4695 -6.4695 -5.0461 -5.0461 -5.0386 -5.0386 2.0216 2.0216 2.0402 2.0402 2.1703 2.1703 7.5645 7.5645 8.1829 8.1829 8.2164 8.2164 k = 0.3492 0.3492 0.3492 ( 6692 PWs) bands (ev): -17.5854 -17.5854 -8.8119 -8.8119 -6.4767 -6.4767 -5.0553 -5.0553 -5.0468 -5.0468 2.0047 2.0047 2.0223 2.0223 2.1525 2.1525 7.5733 7.5733 8.1578 8.1578 8.1902 8.1902 k = 0.3571 0.3571 0.3571 ( 6677 PWs) bands (ev): -17.5826 -17.5826 -8.8086 -8.8086 -6.4836 -6.4836 -5.0637 -5.0637 -5.0547 -5.0547 1.9882 1.9882 2.0048 2.0048 2.1329 2.1329 7.5854 7.5854 8.1341 8.1341 8.1656 8.1656 k = 0.3651 0.3651 0.3651 ( 6674 PWs) bands (ev): -17.5799 -17.5799 -8.8055 -8.8055 -6.4901 -6.4901 -5.0716 -5.0716 -5.0622 -5.0622 1.9721 1.9721 1.9879 1.9879 2.1119 2.1119 7.6009 7.6009 8.1120 8.1120 8.1427 8.1427 k = 0.3730 0.3730 0.3730 ( 6674 PWs) bands (ev): -17.5773 -17.5773 -8.8025 -8.8025 -6.4962 -6.4962 -5.0788 -5.0788 -5.0693 -5.0693 1.9566 1.9566 1.9714 1.9714 2.0897 2.0897 7.6196 7.6196 8.0914 8.0914 8.1215 8.1215 k = 0.3810 0.3810 0.3810 ( 6674 PWs) bands (ev): -17.5749 -17.5749 -8.7997 -8.7997 -6.5019 -6.5019 -5.0854 -5.0854 -5.0760 -5.0760 1.9416 1.9416 1.9555 1.9555 2.0666 2.0666 7.6413 7.6413 8.0724 8.0724 8.1020 8.1020 k = 0.3889 0.3889 0.3889 ( 6674 PWs) bands (ev): -17.5725 -17.5725 -8.7971 -8.7971 -6.5072 -6.5072 -5.0914 -5.0914 -5.0823 -5.0823 1.9273 1.9273 1.9404 1.9404 2.0429 2.0429 7.6654 7.6654 8.0549 8.0549 8.0840 8.0840 k = 0.3968 0.3968 0.3968 ( 6683 PWs) bands (ev): -17.5704 -17.5704 -8.7947 -8.7947 -6.5120 -6.5120 -5.0968 -5.0968 -5.0882 -5.0882 1.9136 1.9136 1.9259 1.9259 2.0190 2.0190 7.6916 7.6916 8.0389 8.0389 8.0677 8.0677 k = 0.4048 0.4048 0.4048 ( 6689 PWs) bands (ev): -17.5683 -17.5683 -8.7925 -8.7925 -6.5165 -6.5165 -5.1017 -5.1017 -5.0936 -5.0936 1.9007 1.9007 1.9123 1.9123 1.9953 1.9953 7.7192 7.7192 8.0243 8.0243 8.0529 8.0529 k = 0.4127 0.4127 0.4127 ( 6683 PWs) bands (ev): -17.5664 -17.5664 -8.7905 -8.7905 -6.5206 -6.5206 -5.1060 -5.1060 -5.0987 -5.0987 1.8886 1.8886 1.8995 1.8995 1.9720 1.9720 7.7477 7.7477 8.0111 8.0111 8.0395 8.0395 k = 0.4206 0.4206 0.4206 ( 6683 PWs) bands (ev): -17.5647 -17.5647 -8.7887 -8.7887 -6.5242 -6.5242 -5.1097 -5.1097 -5.1033 -5.1033 1.8774 1.8774 1.8876 1.8876 1.9495 1.9495 7.7766 7.7766 7.9992 7.9992 8.0276 8.0276 k = 0.4286 0.4286 0.4286 ( 6701 PWs) bands (ev): -17.5631 -17.5631 -8.7871 -8.7871 -6.5275 -6.5275 -5.1130 -5.1130 -5.1075 -5.1075 1.8670 1.8670 1.8767 1.8767 1.9281 1.9281 7.8050 7.8050 7.9887 7.9887 8.0170 8.0170 k = 0.4365 0.4365 0.4365 ( 6689 PWs) bands (ev): -17.5616 -17.5616 -8.7856 -8.7856 -6.5304 -6.5304 -5.1159 -5.1159 -5.1113 -5.1113 1.8576 1.8576 1.8668 1.8668 1.9081 1.9081 7.8324 7.8324 7.9794 7.9794 8.0079 8.0079 k = 0.4444 0.4444 0.4444 ( 6707 PWs) bands (ev): -17.5604 -17.5604 -8.7844 -8.7844 -6.5329 -6.5329 -5.1183 -5.1183 -5.1147 -5.1147 1.8492 1.8492 1.8579 1.8579 1.8898 1.8898 7.8582 7.8582 7.9713 7.9713 8.0001 8.0001 k = 0.4524 0.4524 0.4524 ( 6713 PWs) bands (ev): -17.5592 -17.5592 -8.7833 -8.7833 -6.5351 -6.5351 -5.1203 -5.1203 -5.1175 -5.1175 1.8417 1.8417 1.8502 1.8502 1.8735 1.8735 7.8816 7.8816 7.9643 7.9643 7.9937 7.9937 k = 0.4603 0.4603 0.4603 ( 6734 PWs) bands (ev): -17.5583 -17.5583 -8.7824 -8.7824 -6.5369 -6.5369 -5.1220 -5.1220 -5.1200 -5.1200 1.8352 1.8352 1.8436 1.8436 1.8594 1.8594 7.9020 7.9020 7.9585 7.9585 7.9887 7.9887 k = 0.4683 0.4683 0.4683 ( 6734 PWs) bands (ev): -17.5575 -17.5575 -8.7817 -8.7817 -6.5384 -6.5384 -5.1233 -5.1233 -5.1220 -5.1220 1.8296 1.8296 1.8381 1.8381 1.8479 1.8479 7.9188 7.9188 7.9538 7.9538 7.9854 7.9854 k = 0.4762 0.4762 0.4762 ( 6725 PWs) bands (ev): -17.5569 -17.5569 -8.7811 -8.7811 -6.5396 -6.5396 -5.1243 -5.1243 -5.1236 -5.1236 1.8250 1.8250 1.8339 1.8339 1.8390 1.8390 7.9314 7.9314 7.9502 7.9502 7.9836 7.9836 k = 0.4841 0.4841 0.4841 ( 6713 PWs) bands (ev): -17.5565 -17.5565 -8.7807 -8.7807 -6.5404 -6.5404 -5.1250 -5.1250 -5.1247 -5.1247 1.8213 1.8213 1.8308 1.8308 1.8329 1.8329 7.9398 7.9398 7.9476 7.9476 7.9834 7.9834 k = 0.4921 0.4921 0.4921 ( 6704 PWs) bands (ev): -17.5562 -17.5562 -8.7805 -8.7805 -6.5409 -6.5409 -5.1255 -5.1255 -5.1254 -5.1254 1.8189 1.8189 1.8290 1.8290 1.8295 1.8295 7.9442 7.9442 7.9460 7.9460 7.9840 7.9840 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -17.5561 -17.5561 -8.7804 -8.7804 -6.5410 -6.5410 -5.1256 -5.1256 -5.1256 -5.1256 1.8180 1.8180 1.8284 1.8284 1.8284 1.8284 7.9455 7.9455 7.9455 7.9455 7.9843 7.9843 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -17.5561 -17.5561 -8.7804 -8.7804 -6.5410 -6.5410 -5.1256 -5.1256 -5.1256 -5.1256 1.8180 1.8180 1.8284 1.8284 1.8284 1.8284 7.9455 7.9455 7.9455 7.9455 7.9843 7.9843 k = 0.4904 0.5000 0.4904 ( 6704 PWs) bands (ev): -17.5562 -17.5562 -8.7805 -8.7805 -6.5409 -6.5409 -5.1256 -5.1256 -5.1252 -5.1252 1.8189 1.8189 1.8290 1.8290 1.8294 1.8294 7.9441 7.9441 7.9461 7.9461 7.9840 7.9840 k = 0.4808 0.5000 0.4808 ( 6716 PWs) bands (ev): -17.5565 -17.5565 -8.7807 -8.7807 -6.5404 -6.5404 -5.1257 -5.1257 -5.1241 -5.1241 1.8213 1.8213 1.8308 1.8308 1.8327 1.8327 7.9394 7.9394 7.9478 7.9478 7.9836 7.9836 k = 0.4712 0.5000 0.4712 ( 6724 PWs) bands (ev): -17.5569 -17.5569 -8.7811 -8.7811 -6.5396 -6.5396 -5.1258 -5.1258 -5.1221 -5.1221 1.8250 1.8250 1.8340 1.8340 1.8384 1.8384 7.9306 7.9306 7.9507 7.9507 7.9842 7.9842 k = 0.4615 0.5000 0.4615 ( 6732 PWs) bands (ev): -17.5575 -17.5575 -8.7816 -8.7816 -6.5385 -6.5385 -5.1260 -5.1260 -5.1195 -5.1195 1.8297 1.8297 1.8384 1.8384 1.8467 1.8467 7.9170 7.9170 7.9545 7.9545 7.9867 7.9867 k = 0.4519 0.5000 0.4519 ( 6732 PWs) bands (ev): -17.5582 -17.5582 -8.7823 -8.7823 -6.5371 -6.5371 -5.1262 -5.1262 -5.1160 -5.1160 1.8351 1.8351 1.8442 1.8442 1.8577 1.8577 7.8989 7.8989 7.9591 7.9591 7.9915 7.9915 k = 0.4423 0.5000 0.4423 ( 6716 PWs) bands (ev): -17.5592 -17.5592 -8.7832 -8.7832 -6.5353 -6.5353 -5.1264 -5.1264 -5.1118 -5.1118 1.8414 1.8414 1.8512 1.8512 1.8712 1.8712 7.8766 7.8766 7.9644 7.9644 7.9985 7.9985 k = 0.4327 0.5000 0.4327 ( 6704 PWs) bands (ev): -17.5602 -17.5602 -8.7842 -8.7842 -6.5333 -6.5333 -5.1266 -5.1266 -5.1069 -5.1069 1.8484 1.8484 1.8593 1.8593 1.8870 1.8870 7.8509 7.8509 7.9703 7.9703 8.0079 8.0079 k = 0.4231 0.5000 0.4231 ( 6694 PWs) bands (ev): -17.5615 -17.5615 -8.7854 -8.7854 -6.5309 -6.5309 -5.1267 -5.1267 -5.1012 -5.1012 1.8563 1.8563 1.8686 1.8686 1.9050 1.9050 7.8222 7.8222 7.9767 7.9767 8.0196 8.0196 k = 0.4135 0.5000 0.4135 ( 6686 PWs) bands (ev): -17.5629 -17.5629 -8.7868 -8.7868 -6.5283 -6.5283 -5.1267 -5.1267 -5.0947 -5.0947 1.8651 1.8651 1.8787 1.8787 1.9250 1.9250 7.7911 7.7911 7.9837 7.9837 8.0336 8.0336 k = 0.4038 0.5000 0.4038 ( 6682 PWs) bands (ev): -17.5644 -17.5644 -8.7883 -8.7883 -6.5253 -6.5253 -5.1266 -5.1266 -5.0876 -5.0876 1.8747 1.8747 1.8896 1.8896 1.9469 1.9469 7.7580 7.7580 7.9914 7.9914 8.0499 8.0499 k = 0.3942 0.5000 0.3942 ( 6690 PWs) bands (ev): -17.5661 -17.5661 -8.7900 -8.7900 -6.5220 -6.5220 -5.1264 -5.1264 -5.0797 -5.0797 1.8852 1.8852 1.9010 1.9010 1.9704 1.9704 7.7236 7.7236 7.9999 7.9999 8.0686 8.0686 k = 0.3846 0.5000 0.3846 ( 6684 PWs) bands (ev): -17.5679 -17.5679 -8.7919 -8.7919 -6.5184 -6.5184 -5.1260 -5.1260 -5.0711 -5.0711 1.8965 1.8965 1.9129 1.9129 1.9953 1.9953 7.6885 7.6885 8.0091 8.0091 8.0896 8.0896 k = 0.3750 0.5000 0.3750 ( 6678 PWs) bands (ev): -17.5698 -17.5698 -8.7939 -8.7939 -6.5146 -6.5146 -5.1254 -5.1254 -5.0619 -5.0619 1.9085 1.9085 1.9250 1.9250 2.0215 2.0215 7.6530 7.6530 8.0191 8.0191 8.1131 8.1131 k = 0.3654 0.5000 0.3654 ( 6670 PWs) bands (ev): -17.5718 -17.5718 -8.7962 -8.7962 -6.5104 -6.5104 -5.1245 -5.1245 -5.0519 -5.0519 1.9213 1.9213 1.9372 1.9372 2.0487 2.0487 7.6178 7.6178 8.0301 8.0301 8.1390 8.1390 k = 0.3558 0.5000 0.3558 ( 6682 PWs) bands (ev): -17.5740 -17.5740 -8.7986 -8.7986 -6.5059 -6.5059 -5.1233 -5.1233 -5.0413 -5.0413 1.9348 1.9348 1.9492 1.9492 2.0767 2.0767 7.5834 7.5834 8.0421 8.0421 8.1676 8.1676 k = 0.3462 0.5000 0.3462 ( 6666 PWs) bands (ev): -17.5763 -17.5763 -8.8012 -8.8012 -6.5012 -6.5012 -5.1219 -5.1219 -5.0301 -5.0301 1.9489 1.9489 1.9611 1.9611 2.1053 2.1053 7.5502 7.5502 8.0551 8.0551 8.1988 8.1988 k = 0.3365 0.5000 0.3365 ( 6672 PWs) bands (ev): -17.5787 -17.5787 -8.8040 -8.8040 -6.4962 -6.4962 -5.1200 -5.1200 -5.0183 -5.0183 1.9633 1.9633 1.9727 1.9727 2.1341 2.1341 7.5188 7.5188 8.0691 8.0691 8.2328 8.2328 k = 0.3269 0.5000 0.3269 ( 6668 PWs) bands (ev): -17.5811 -17.5811 -8.8069 -8.8069 -6.4909 -6.4909 -5.1179 -5.1179 -5.0059 -5.0059 1.9772 1.9772 1.9847 1.9847 2.1630 2.1630 7.4896 7.4896 8.0844 8.0844 8.2697 8.2697 k = 0.3173 0.5000 0.3173 ( 6674 PWs) bands (ev): -17.5837 -17.5837 -8.8100 -8.8100 -6.4853 -6.4853 -5.1153 -5.1153 -4.9929 -4.9929 1.9888 1.9888 1.9986 1.9986 2.1916 2.1916 7.4631 7.4631 8.1007 8.1007 8.3094 8.3094 k = 0.3077 0.5000 0.3077 ( 6670 PWs) bands (ev): -17.5863 -17.5863 -8.8133 -8.8133 -6.4795 -6.4795 -5.1123 -5.1123 -4.9794 -4.9794 1.9979 1.9979 2.0144 2.0144 2.2198 2.2198 7.4397 7.4397 8.1184 8.1184 8.3518 8.3518 k = 0.2981 0.5000 0.2981 ( 6654 PWs) bands (ev): -17.5890 -17.5890 -8.8167 -8.8167 -6.4735 -6.4735 -5.1090 -5.1090 -4.9655 -4.9655 2.0052 2.0052 2.0312 2.0312 2.2473 2.2473 7.4198 7.4198 8.1373 8.1373 8.3965 8.3965 k = 0.2885 0.5000 0.2885 ( 6666 PWs) bands (ev): -17.5917 -17.5917 -8.8203 -8.8203 -6.4672 -6.4672 -5.1052 -5.1052 -4.9510 -4.9510 2.0109 2.0109 2.0485 2.0485 2.2739 2.2739 7.4037 7.4037 8.1575 8.1575 8.4407 8.4407 k = 0.2788 0.5000 0.2788 ( 6672 PWs) bands (ev): -17.5945 -17.5945 -8.8240 -8.8240 -6.4608 -6.4608 -5.1010 -5.1010 -4.9362 -4.9362 2.0150 2.0150 2.0663 2.0663 2.2993 2.2993 7.3918 7.3918 8.1789 8.1789 8.4529 8.4529 k = 0.2692 0.5000 0.2692 ( 6684 PWs) bands (ev): -17.5973 -17.5973 -8.8279 -8.8279 -6.4541 -6.4541 -5.0964 -5.0964 -4.9210 -4.9210 2.0174 2.0174 2.0843 2.0843 2.3233 2.3233 7.3843 7.3843 8.2016 8.2016 8.3737 8.3737 k = 0.2596 0.5000 0.2596 ( 6680 PWs) bands (ev): -17.6001 -17.6001 -8.8318 -8.8318 -6.4473 -6.4473 -5.0914 -5.0914 -4.9055 -4.9055 2.0180 2.0180 2.1026 2.1026 2.3458 2.3458 7.3816 7.3816 8.2239 8.2239 8.2799 8.2799 k = 0.2500 0.5000 0.2500 ( 6672 PWs) bands (ev): -17.6029 -17.6029 -8.8359 -8.8359 -6.4403 -6.4403 -5.0859 -5.0859 -4.8897 -4.8897 2.0167 2.0167 2.1210 2.1210 2.3666 2.3666 7.3839 7.3839 8.1808 8.1808 8.2512 8.2512 k = 0.2404 0.5000 0.2404 ( 6682 PWs) bands (ev): -17.6057 -17.6057 -8.8401 -8.8401 -6.4332 -6.4332 -5.0802 -5.0802 -4.8737 -4.8737 2.0136 2.0136 2.1395 2.1395 2.3856 2.3856 7.3912 7.3912 8.0889 8.0889 8.2285 8.2285 k = 0.2308 0.5000 0.2308 ( 6678 PWs) bands (ev): -17.6086 -17.6086 -8.8443 -8.8443 -6.4260 -6.4260 -5.0741 -5.0741 -4.8575 -4.8575 2.0087 2.0087 2.1581 2.1581 2.4027 2.4027 7.4038 7.4038 7.9987 7.9987 8.1455 8.1455 k = 0.2212 0.5000 0.2212 ( 6674 PWs) bands (ev): -17.6114 -17.6114 -8.8486 -8.8486 -6.4188 -6.4188 -5.0676 -5.0676 -4.8413 -4.8413 2.0019 2.0019 2.1765 2.1765 2.4178 2.4178 7.4217 7.4217 7.9109 7.9109 8.0632 8.0632 k = 0.2115 0.5000 0.2115 ( 6658 PWs) bands (ev): -17.6142 -17.6142 -8.8529 -8.8529 -6.4114 -6.4114 -5.0609 -5.0609 -4.8249 -4.8249 1.9933 1.9933 2.1949 2.1949 2.4310 2.4310 7.4449 7.4449 7.8258 7.8258 7.9850 7.9850 k = 0.2019 0.5000 0.2019 ( 6658 PWs) bands (ev): -17.6169 -17.6169 -8.8572 -8.8572 -6.4041 -6.4041 -5.0540 -5.0540 -4.8086 -4.8086 1.9831 1.9831 2.2130 2.2130 2.4421 2.4421 7.4734 7.4734 7.7436 7.7436 7.9114 7.9114 k = 0.1923 0.5000 0.1923 ( 6648 PWs) bands (ev): -17.6196 -17.6196 -8.8615 -8.8615 -6.3968 -6.3968 -5.0469 -5.0469 -4.7924 -4.7924 1.9713 1.9713 2.2309 2.2309 2.4513 2.4513 7.5070 7.5070 7.6646 7.6646 7.8424 7.8424 k = 0.1827 0.5000 0.1827 ( 6654 PWs) bands (ev): -17.6222 -17.6222 -8.8658 -8.8658 -6.3895 -6.3895 -5.0396 -5.0396 -4.7763 -4.7763 1.9581 1.9581 2.2484 2.2484 2.4586 2.4586 7.5439 7.5439 7.5905 7.5905 7.7778 7.7778 k = 0.1731 0.5000 0.1731 ( 6654 PWs) bands (ev): -17.6248 -17.6248 -8.8701 -8.8701 -6.3823 -6.3823 -5.0322 -5.0322 -4.7605 -4.7605 1.9437 1.9437 2.2656 2.2656 2.4641 2.4641 7.5126 7.5126 7.5928 7.5928 7.7177 7.7177 k = 0.1635 0.5000 0.1635 ( 6654 PWs) bands (ev): -17.6272 -17.6272 -8.8742 -8.8742 -6.3753 -6.3753 -5.0248 -5.0248 -4.7449 -4.7449 1.9282 1.9282 2.2822 2.2822 2.4680 2.4680 7.4438 7.4438 7.6403 7.6403 7.6624 7.6624 k = 0.1538 0.5000 0.1538 ( 6654 PWs) bands (ev): -17.6296 -17.6296 -8.8783 -8.8783 -6.3684 -6.3684 -5.0175 -5.0175 -4.7297 -4.7297 1.9119 1.9119 2.2983 2.2983 2.4704 2.4704 7.3777 7.3777 7.6099 7.6099 7.6945 7.6945 k = 0.1442 0.5000 0.1442 ( 6654 PWs) bands (ev): -17.6319 -17.6319 -8.8823 -8.8823 -6.3616 -6.3616 -5.0101 -5.0101 -4.7149 -4.7149 1.8950 1.8950 2.3138 2.3138 2.4714 2.4714 7.3150 7.3150 7.5622 7.5622 7.7524 7.7524 k = 0.1346 0.5000 0.1346 ( 6664 PWs) bands (ev): -17.6341 -17.6341 -8.8861 -8.8861 -6.3551 -6.3551 -5.0030 -5.0030 -4.7007 -4.7007 1.8776 1.8776 2.3286 2.3286 2.4713 2.4713 7.2558 7.2558 7.5183 7.5183 7.8144 7.8144 k = 0.1250 0.5000 0.1250 ( 6672 PWs) bands (ev): -17.6362 -17.6362 -8.8897 -8.8897 -6.3489 -6.3489 -4.9960 -4.9960 -4.6870 -4.6870 1.8602 1.8602 2.3427 2.3427 2.4701 2.4701 7.2004 7.2004 7.4780 7.4780 7.8804 7.8804 k = 0.1154 0.5000 0.1154 ( 6666 PWs) bands (ev): -17.6381 -17.6381 -8.8932 -8.8932 -6.3430 -6.3430 -4.9892 -4.9892 -4.6740 -4.6740 1.8428 1.8428 2.3560 2.3560 2.4682 2.4682 7.1487 7.1487 7.4414 7.4414 7.9498 7.9498 k = 0.1058 0.5000 0.1058 ( 6658 PWs) bands (ev): -17.6400 -17.6400 -8.8965 -8.8965 -6.3373 -6.3373 -4.9827 -4.9827 -4.6617 -4.6617 1.8258 1.8258 2.3684 2.3684 2.4656 2.4656 7.1009 7.1009 7.4082 7.4082 8.0223 8.0223 k = 0.0962 0.5000 0.0962 ( 6658 PWs) bands (ev): -17.6417 -17.6417 -8.8996 -8.8996 -6.3321 -6.3321 -4.9766 -4.9766 -4.6502 -4.6502 1.8094 1.8094 2.3799 2.3799 2.4626 2.4626 7.0571 7.0571 7.3782 7.3782 8.0976 8.0976 k = 0.0865 0.5000 0.0865 ( 6658 PWs) bands (ev): -17.6432 -17.6432 -8.9024 -8.9024 -6.3272 -6.3272 -4.9709 -4.9709 -4.6396 -4.6396 1.7938 1.7938 2.3905 2.3905 2.4593 2.4593 7.0172 7.0172 7.3515 7.3515 8.1751 8.1751 k = 0.0769 0.5000 0.0769 ( 6666 PWs) bands (ev): -17.6446 -17.6446 -8.9050 -8.9050 -6.3228 -6.3228 -4.9657 -4.9657 -4.6299 -4.6299 1.7791 1.7791 2.4000 2.4000 2.4559 2.4559 6.9814 6.9814 7.3279 7.3279 8.2545 8.2545 k = 0.0673 0.5000 0.0673 ( 6662 PWs) bands (ev): -17.6459 -17.6459 -8.9073 -8.9073 -6.3188 -6.3188 -4.9610 -4.9610 -4.6212 -4.6212 1.7657 1.7657 2.4084 2.4084 2.4526 2.4526 6.9496 6.9496 7.3073 7.3073 8.3350 8.3350 k = 0.0577 0.5000 0.0577 ( 6664 PWs) bands (ev): -17.6469 -17.6469 -8.9093 -8.9093 -6.3153 -6.3153 -4.9568 -4.9568 -4.6135 -4.6135 1.7537 1.7537 2.4157 2.4157 2.4496 2.4496 6.9221 6.9221 7.2896 7.2896 8.4160 8.4160 k = 0.0481 0.5000 0.0481 ( 6652 PWs) bands (ev): -17.6479 -17.6479 -8.9111 -8.9111 -6.3123 -6.3123 -4.9532 -4.9532 -4.6069 -4.6069 1.7433 1.7433 2.4217 2.4217 2.4470 2.4470 6.8986 6.8986 7.2748 7.2748 8.4964 8.4964 k = 0.0385 0.5000 0.0385 ( 6648 PWs) bands (ev): -17.6486 -17.6486 -8.9125 -8.9125 -6.3099 -6.3099 -4.9502 -4.9502 -4.6015 -4.6015 1.7345 1.7345 2.4263 2.4263 2.4450 2.4450 6.8795 6.8795 7.2627 7.2627 8.5748 8.5748 k = 0.0288 0.5000 0.0288 ( 6632 PWs) bands (ev): -17.6492 -17.6492 -8.9136 -8.9136 -6.3079 -6.3079 -4.9478 -4.9478 -4.5972 -4.5972 1.7276 1.7276 2.4295 2.4295 2.4439 2.4439 6.8645 6.8645 7.2534 7.2534 8.6486 8.6486 k = 0.0192 0.5000 0.0192 ( 6632 PWs) bands (ev): -17.6497 -17.6497 -8.9144 -8.9144 -6.3065 -6.3065 -4.9461 -4.9461 -4.5941 -4.5941 1.7226 1.7226 2.4312 2.4312 2.4436 2.4436 6.8538 6.8538 7.2468 7.2468 8.7132 8.7132 k = 0.0096 0.5000 0.0096 ( 6640 PWs) bands (ev): -17.6499 -17.6499 -8.9149 -8.9149 -6.3057 -6.3057 -4.9451 -4.9451 -4.5923 -4.5923 1.7195 1.7195 2.4319 2.4319 2.4438 2.4438 6.8474 6.8474 7.2428 7.2428 8.7602 8.7602 k = 0.0000 0.5000-0.0000 ( 6696 PWs) bands (ev): -17.6500 -17.6500 -8.9151 -8.9151 -6.3054 -6.3054 -4.9447 -4.9447 -4.5917 -4.5917 1.7185 1.7185 2.4320 2.4320 2.4439 2.4439 6.8452 6.8452 7.2415 7.2415 8.7781 8.7781 k = 0.5000 0.5000-0.0000 ( 6632 PWs) bands (ev): -17.6022 -17.6022 -8.8222 -8.8222 -6.4917 -6.4917 -5.2471 -5.2471 -4.7224 -4.7224 2.1940 2.1940 2.2335 2.2335 2.5641 2.5641 6.4958 6.4958 6.7146 6.7146 8.7396 8.7396 k = 0.5000 0.5000 0.0135 ( 6656 PWs) bands (ev): -17.6021 -17.6021 -8.8221 -8.8221 -6.4917 -6.4917 -5.2469 -5.2469 -4.7233 -4.7233 2.1934 2.1934 2.2328 2.2328 2.5624 2.5624 6.4986 6.4986 6.7192 6.7192 8.7369 8.7369 k = 0.5000 0.5000 0.0270 ( 6664 PWs) bands (ev): -17.6018 -17.6018 -8.8219 -8.8219 -6.4918 -6.4918 -5.2463 -5.2463 -4.7259 -4.7259 2.1914 2.1914 2.2306 2.2306 2.5574 2.5574 6.5067 6.5067 6.7329 6.7329 8.7289 8.7289 k = 0.5000 0.5000 0.0405 ( 6656 PWs) bands (ev): -17.6014 -17.6014 -8.8215 -8.8215 -6.4920 -6.4920 -5.2453 -5.2453 -4.7303 -4.7303 2.1881 2.1881 2.2269 2.2269 2.5491 2.5491 6.5203 6.5203 6.7558 6.7558 8.7157 8.7157 k = 0.5000 0.5000 0.0541 ( 6664 PWs) bands (ev): -17.6009 -17.6009 -8.8210 -8.8210 -6.4922 -6.4922 -5.2438 -5.2438 -4.7363 -4.7363 2.1836 2.1836 2.2218 2.2218 2.5377 2.5377 6.5390 6.5390 6.7877 6.7877 8.6978 8.6978 k = 0.5000 0.5000 0.0676 ( 6664 PWs) bands (ev): -17.6001 -17.6001 -8.8204 -8.8204 -6.4925 -6.4925 -5.2419 -5.2419 -4.7439 -4.7439 2.1778 2.1778 2.2153 2.2153 2.5232 2.5232 6.5628 6.5628 6.8285 6.8285 8.6758 8.6758 k = 0.5000 0.5000 0.0811 ( 6648 PWs) bands (ev): -17.5993 -17.5993 -8.8196 -8.8196 -6.4929 -6.4929 -5.2397 -5.2397 -4.7530 -4.7530 2.1709 2.1709 2.2075 2.2075 2.5060 2.5060 6.5915 6.5915 6.8783 6.8783 8.6500 8.6500 k = 0.5000 0.5000 0.0946 ( 6648 PWs) bands (ev): -17.5983 -17.5983 -8.8186 -8.8186 -6.4934 -6.4934 -5.2371 -5.2371 -4.7636 -4.7636 2.1627 2.1627 2.1984 2.1984 2.4861 2.4861 6.6246 6.6246 6.9368 6.9368 8.6212 8.6212 k = 0.5000 0.5000 0.1081 ( 6648 PWs) bands (ev): -17.5971 -17.5971 -8.8176 -8.8176 -6.4940 -6.4940 -5.2341 -5.2341 -4.7755 -4.7755 2.1535 2.1535 2.1881 2.1881 2.4639 2.4639 6.6621 6.6621 7.0038 7.0038 8.5900 8.5900 k = 0.5000 0.5000 0.1216 ( 6660 PWs) bands (ev): -17.5958 -17.5958 -8.8164 -8.8164 -6.4947 -6.4947 -5.2308 -5.2308 -4.7885 -4.7885 2.1433 2.1433 2.1766 2.1766 2.4396 2.4396 6.7035 6.7035 7.0793 7.0793 8.5569 8.5569 k = 0.5000 0.5000 0.1351 ( 6648 PWs) bands (ev): -17.5944 -17.5944 -8.8152 -8.8152 -6.4955 -6.4955 -5.2272 -5.2272 -4.8026 -4.8026 2.1321 2.1321 2.1640 2.1640 2.4135 2.4135 6.7485 6.7485 7.1631 7.1631 8.5225 8.5225 k = 0.5000 0.5000 0.1486 ( 6656 PWs) bands (ev): -17.5929 -17.5929 -8.8138 -8.8138 -6.4964 -6.4964 -5.2232 -5.2232 -4.8177 -4.8177 2.1200 2.1200 2.1504 2.1504 2.3859 2.3859 6.7968 6.7968 7.2549 7.2549 8.4872 8.4872 k = 0.5000 0.5000 0.1622 ( 6656 PWs) bands (ev): -17.5913 -17.5913 -8.8123 -8.8123 -6.4974 -6.4974 -5.2191 -5.2191 -4.8335 -4.8335 2.1072 2.1072 2.1360 2.1360 2.3569 2.3569 6.8479 6.8479 7.3546 7.3546 8.4516 8.4516 k = 0.5000 0.5000 0.1757 ( 6656 PWs) bands (ev): -17.5896 -17.5896 -8.8108 -8.8108 -6.4986 -6.4986 -5.2146 -5.2146 -4.8499 -4.8499 2.0937 2.0937 2.1208 2.1208 2.3270 2.3270 6.9016 6.9016 7.4619 7.4619 8.4159 8.4159 k = 0.5000 0.5000 0.1892 ( 6664 PWs) bands (ev): -17.5879 -17.5879 -8.8092 -8.8092 -6.5000 -6.5000 -5.2100 -5.2100 -4.8668 -4.8668 2.0795 2.0795 2.1048 2.1048 2.2963 2.2963 6.9574 6.9574 7.5765 7.5765 8.3806 8.3806 k = 0.5000 0.5000 0.2027 ( 6652 PWs) bands (ev): -17.5860 -17.5860 -8.8075 -8.8075 -6.5014 -6.5014 -5.2052 -5.2052 -4.8841 -4.8841 2.0649 2.0649 2.0884 2.0884 2.2652 2.2652 7.0149 7.0149 7.6982 7.6982 8.3460 8.3461 k = 0.5000 0.5000 0.2162 ( 6664 PWs) bands (ev): -17.5841 -17.5841 -8.8058 -8.8058 -6.5031 -6.5031 -5.2003 -5.2003 -4.9015 -4.9015 2.0499 2.0499 2.0714 2.0714 2.2338 2.2338 7.0739 7.0739 7.8265 7.8265 8.3125 8.3125 k = 0.5000 0.5000 0.2297 ( 6664 PWs) bands (ev): -17.5822 -17.5822 -8.8041 -8.8041 -6.5048 -6.5048 -5.1952 -5.1952 -4.9189 -4.9189 2.0346 2.0346 2.0542 2.0542 2.2024 2.2024 7.1338 7.1338 7.9609 7.9609 8.2806 8.2806 k = 0.5000 0.5000 0.2432 ( 6672 PWs) bands (ev): -17.5803 -17.5803 -8.8023 -8.8023 -6.5067 -6.5067 -5.1901 -5.1901 -4.9362 -4.9362 2.0191 2.0191 2.0367 2.0367 2.1712 2.1712 7.1943 7.1943 8.0991 8.0991 8.2524 8.2524 k = 0.5000 0.5000 0.2568 ( 6672 PWs) bands (ev): -17.5783 -17.5783 -8.8005 -8.8005 -6.5088 -6.5088 -5.1849 -5.1849 -4.9533 -4.9533 2.0036 2.0036 2.0192 2.0192 2.1405 2.1405 7.2551 7.2551 8.1974 8.1974 8.2473 8.2473 k = 0.5000 0.5000 0.2703 ( 6672 PWs) bands (ev): -17.5764 -17.5764 -8.7988 -8.7988 -6.5109 -6.5109 -5.1798 -5.1798 -4.9701 -4.9701 1.9881 1.9881 2.0017 2.0017 2.1104 2.1104 7.3157 7.3157 8.1816 8.1816 8.2176 8.2176 k = 0.5000 0.5000 0.2838 ( 6672 PWs) bands (ev): -17.5744 -17.5744 -8.7970 -8.7970 -6.5132 -6.5132 -5.1747 -5.1747 -4.9863 -4.9863 1.9728 1.9728 1.9844 1.9844 2.0812 2.0812 7.3757 7.3757 8.1561 8.1561 8.1895 8.1895 k = 0.5000 0.5000 0.2973 ( 6676 PWs) bands (ev): -17.5725 -17.5725 -8.7953 -8.7953 -6.5155 -6.5155 -5.1696 -5.1696 -5.0020 -5.0020 1.9578 1.9578 1.9674 1.9674 2.0529 2.0529 7.4348 7.4348 8.1310 8.1310 8.1630 8.1630 k = 0.5000 0.5000 0.3108 ( 6660 PWs) bands (ev): -17.5707 -17.5707 -8.7936 -8.7936 -6.5179 -6.5179 -5.1647 -5.1647 -5.0170 -5.0170 1.9431 1.9431 1.9509 1.9509 2.0258 2.0258 7.4926 7.4926 8.1071 8.1071 8.1382 8.1382 k = 0.5000 0.5000 0.3243 ( 6676 PWs) bands (ev): -17.5689 -17.5689 -8.7920 -8.7920 -6.5203 -6.5203 -5.1599 -5.1599 -5.0313 -5.0313 1.9290 1.9290 1.9348 1.9348 2.0000 2.0000 7.5486 7.5486 8.0847 8.0847 8.1151 8.1151 k = 0.5000 0.5000 0.3378 ( 6692 PWs) bands (ev): -17.5672 -17.5672 -8.7904 -8.7904 -6.5228 -6.5228 -5.1554 -5.1554 -5.0447 -5.0447 1.9154 1.9154 1.9194 1.9194 1.9755 1.9755 7.6025 7.6025 8.0640 8.0640 8.0938 8.0938 k = 0.5000 0.5000 0.3514 ( 6688 PWs) bands (ev): -17.5656 -17.5656 -8.7889 -8.7889 -6.5252 -6.5252 -5.1510 -5.1510 -5.0573 -5.0573 1.9025 1.9025 1.9048 1.9048 1.9527 1.9527 7.6539 7.6539 8.0449 8.0449 8.0743 8.0743 k = 0.5000 0.5000 0.3649 ( 6688 PWs) bands (ev): -17.5640 -17.5640 -8.7876 -8.7876 -6.5275 -6.5275 -5.1469 -5.1469 -5.0689 -5.0689 1.8905 1.8905 1.8911 1.8911 1.9315 1.9315 7.7024 7.7024 8.0275 8.0275 8.0566 8.0566 k = 0.5000 0.5000 0.3784 ( 6680 PWs) bands (ev): -17.5626 -17.5626 -8.7863 -8.7863 -6.5298 -6.5298 -5.1431 -5.1431 -5.0795 -5.0795 1.8783 1.8783 1.8792 1.8792 1.9121 1.9121 7.7475 7.7475 8.0119 8.0119 8.0406 8.0406 k = 0.5000 0.5000 0.3919 ( 6696 PWs) bands (ev): -17.5613 -17.5613 -8.7851 -8.7851 -6.5319 -6.5319 -5.1395 -5.1395 -5.0890 -5.0890 1.8665 1.8665 1.8690 1.8690 1.8945 1.8945 7.7890 7.7890 7.9978 7.9978 8.0265 8.0265 k = 0.5000 0.5000 0.4054 ( 6696 PWs) bands (ev): -17.5601 -17.5601 -8.7840 -8.7840 -6.5339 -6.5339 -5.1364 -5.1364 -5.0975 -5.0975 1.8558 1.8558 1.8597 1.8597 1.8789 1.8789 7.8265 7.8265 7.9855 7.9855 8.0142 8.0142 k = 0.5000 0.5000 0.4189 ( 6712 PWs) bands (ev): -17.5591 -17.5591 -8.7831 -8.7831 -6.5357 -6.5357 -5.1336 -5.1336 -5.1049 -5.1049 1.8463 1.8463 1.8516 1.8516 1.8653 1.8653 7.8594 7.8594 7.9748 7.9748 8.0039 8.0039 k = 0.5000 0.5000 0.4324 ( 6716 PWs) bands (ev): -17.5582 -17.5582 -8.7823 -8.7823 -6.5373 -6.5373 -5.1312 -5.1312 -5.1112 -5.1112 1.8381 1.8381 1.8446 1.8446 1.8538 1.8538 7.8875 7.8875 7.9659 7.9659 7.9955 7.9955 k = 0.5000 0.5000 0.4459 ( 6724 PWs) bands (ev): -17.5575 -17.5575 -8.7816 -8.7816 -6.5386 -6.5386 -5.1292 -5.1292 -5.1164 -5.1164 1.8311 1.8311 1.8388 1.8388 1.8445 1.8445 7.9102 7.9102 7.9585 7.9585 7.9892 7.9892 k = 0.5000 0.5000 0.4595 ( 6716 PWs) bands (ev): -17.5569 -17.5569 -8.7811 -8.7811 -6.5396 -6.5396 -5.1276 -5.1276 -5.1204 -5.1204 1.8255 1.8255 1.8343 1.8343 1.8373 1.8373 7.9272 7.9272 7.9528 7.9528 7.9854 7.9854 k = 0.5000 0.5000 0.4730 ( 6716 PWs) bands (ev): -17.5565 -17.5565 -8.7807 -8.7807 -6.5404 -6.5404 -5.1265 -5.1265 -5.1233 -5.1233 1.8214 1.8214 1.8310 1.8310 1.8323 1.8323 7.9382 7.9382 7.9488 7.9488 7.9839 7.9839 k = 0.5000 0.5000 0.4865 ( 6704 PWs) bands (ev): -17.5562 -17.5562 -8.7805 -8.7805 -6.5409 -6.5409 -5.1258 -5.1258 -5.1250 -5.1250 1.8189 1.8189 1.8290 1.8290 1.8293 1.8293 7.9439 7.9439 7.9463 7.9463 7.9840 7.9840 k = 0.5000 0.5000 0.5000 ( 6704 PWs) bands (ev): -17.5561 -17.5561 -8.7804 -8.7804 -6.5410 -6.5410 -5.1256 -5.1256 -5.1256 -5.1256 1.8180 1.8180 1.8284 1.8284 1.8284 1.8284 7.9455 7.9455 7.9455 7.9455 7.9843 7.9843 Writing output data file CsN.save init_run : 0.23s CPU 0.35s WALL ( 1 calls) electrons : 58.94s CPU 60.48s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.03s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 58.94s CPU 60.47s 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 : 0.09s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.06s WALL ( 284 calls) cegterg : 53.38s CPU 54.13s WALL ( 379 calls) Called by sum_band: Called by *egterg: h_psi : 35.69s CPU 36.28s WALL ( 6327 calls) s_psi : 0.73s CPU 0.74s WALL ( 6327 calls) g_psi : 0.14s CPU 0.14s WALL ( 5664 calls) cdiaghg : 14.75s CPU 15.03s WALL ( 5948 calls) cegterg:over : 1.71s CPU 1.72s WALL ( 5664 calls) cegterg:upda : 1.79s CPU 1.84s WALL ( 5664 calls) cegterg:last : 0.94s CPU 0.98s WALL ( 1052 calls) cdiaghg:chol : 0.77s CPU 0.87s WALL ( 5948 calls) cdiaghg:inve : 0.19s CPU 0.16s WALL ( 5948 calls) cdiaghg:para : 1.13s CPU 1.07s WALL ( 11896 calls) Called by h_psi: h_psi:vloc : 32.35s CPU 32.82s WALL ( 6327 calls) h_psi:vnl : 3.25s CPU 3.38s WALL ( 6327 calls) add_vuspsi : 2.00s CPU 2.06s WALL ( 6327 calls) General routines calbec : 1.24s CPU 1.30s WALL ( 6327 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 30.44s CPU 31.00s WALL ( 286852 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.13s WALL ( 568 calls) Parallel routines fft_scatter : 10.63s CPU 10.92s WALL ( 286875 calls) PWSCF : 1m 7.30s CPU 1m28.93s WALL This run was terminated on: 17:29:44 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=