Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:14 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: ./NCl.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 38 22 6 1066 450 78 Max 39 23 7 1069 476 83 Sum 1369 793 241 38401 16663 2897 bravais-lattice index = 14 lattice parameter (alat) = 7.3363 a.u. unit-cell volume = 394.8483 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 12.00 number of Kohn-Sham states= 20 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 321.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.336294 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) N 5.00 14.00670 N( 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= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901408 0.1901408), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098591 0.3098591), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014084 0.4014084), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014085 0.4014085), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 38401 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16663 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 136, 20) NL pseudopotentials 0.05 Mb ( 68, 48) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1068) G-vector shells 0.00 Mb ( 253) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.17 Mb ( 136, 80) Each subspace H/S matrix 0.01 Mb ( 20, 20) Each matrix 0.03 Mb ( 48, 2, 20) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./NCl.save/charge-density.dat Starting wfc are 16 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.4 secs Computing kpt #: 3 total cpu time spent up to now is 2.5 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.7 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.6 secs Computing kpt #: 18 total cpu time spent up to now is 3.7 secs Computing kpt #: 19 total cpu time spent up to now is 3.8 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.3 secs Computing kpt #: 26 total cpu time spent up to now is 4.4 secs Computing kpt #: 27 total cpu time spent up to now is 4.5 secs Computing kpt #: 28 total cpu time spent up to now is 4.5 secs Computing kpt #: 29 total cpu time spent up to now is 4.6 secs Computing kpt #: 30 total cpu time spent up to now is 4.8 secs Computing kpt #: 31 total cpu time spent up to now is 4.9 secs Computing kpt #: 32 total cpu time spent up to now is 5.0 secs Computing kpt #: 33 total cpu time spent up to now is 5.1 secs Computing kpt #: 34 total cpu time spent up to now is 5.2 secs Computing kpt #: 35 total cpu time spent up to now is 5.3 secs Computing kpt #: 36 total cpu time spent up to now is 5.4 secs Computing kpt #: 37 total cpu time spent up to now is 5.6 secs Computing kpt #: 38 total cpu time spent up to now is 5.7 secs Computing kpt #: 39 total cpu time spent up to now is 5.9 secs Computing kpt #: 40 total cpu time spent up to now is 5.9 secs Computing kpt #: 41 total cpu time spent up to now is 6.1 secs Computing kpt #: 42 total cpu time spent up to now is 6.2 secs Computing kpt #: 43 total cpu time spent up to now is 6.3 secs Computing kpt #: 44 total cpu time spent up to now is 6.4 secs Computing kpt #: 45 total cpu time spent up to now is 6.6 secs Computing kpt #: 46 total cpu time spent up to now is 6.7 secs Computing kpt #: 47 total cpu time spent up to now is 6.8 secs Computing kpt #: 48 total cpu time spent up to now is 7.0 secs Computing kpt #: 49 total cpu time spent up to now is 7.1 secs Computing kpt #: 50 total cpu time spent up to now is 7.2 secs Computing kpt #: 51 total cpu time spent up to now is 7.3 secs Computing kpt #: 52 total cpu time spent up to now is 7.4 secs Computing kpt #: 53 total cpu time spent up to now is 7.4 secs Computing kpt #: 54 total cpu time spent up to now is 7.5 secs Computing kpt #: 55 total cpu time spent up to now is 7.6 secs Computing kpt #: 56 total cpu time spent up to now is 7.7 secs Computing kpt #: 57 total cpu time spent up to now is 7.8 secs Computing kpt #: 58 total cpu time spent up to now is 7.8 secs Computing kpt #: 59 total cpu time spent up to now is 7.9 secs Computing kpt #: 60 total cpu time spent up to now is 8.0 secs Computing kpt #: 61 total cpu time spent up to now is 8.1 secs Computing kpt #: 62 total cpu time spent up to now is 8.1 secs Computing kpt #: 63 total cpu time spent up to now is 8.2 secs Computing kpt #: 64 total cpu time spent up to now is 8.3 secs Computing kpt #: 65 total cpu time spent up to now is 8.4 secs Computing kpt #: 66 total cpu time spent up to now is 8.5 secs Computing kpt #: 67 total cpu time spent up to now is 8.5 secs Computing kpt #: 68 total cpu time spent up to now is 8.6 secs Computing kpt #: 69 total cpu time spent up to now is 8.7 secs Computing kpt #: 70 total cpu time spent up to now is 8.7 secs Computing kpt #: 71 total cpu time spent up to now is 8.8 secs Computing kpt #: 72 total cpu time spent up to now is 8.9 secs Computing kpt #: 73 total cpu time spent up to now is 9.0 secs Computing kpt #: 74 total cpu time spent up to now is 9.0 secs Computing kpt #: 75 total cpu time spent up to now is 9.1 secs Computing kpt #: 76 total cpu time spent up to now is 9.2 secs Computing kpt #: 77 total cpu time spent up to now is 9.3 secs Computing kpt #: 78 total cpu time spent up to now is 9.3 secs Computing kpt #: 79 total cpu time spent up to now is 9.4 secs Computing kpt #: 80 total cpu time spent up to now is 9.5 secs Computing kpt #: 81 total cpu time spent up to now is 9.5 secs Computing kpt #: 82 total cpu time spent up to now is 9.6 secs Computing kpt #: 83 total cpu time spent up to now is 9.7 secs Computing kpt #: 84 total cpu time spent up to now is 9.8 secs Computing kpt #: 85 total cpu time spent up to now is 9.8 secs Computing kpt #: 86 total cpu time spent up to now is 9.9 secs Computing kpt #: 87 total cpu time spent up to now is 10.0 secs Computing kpt #: 88 total cpu time spent up to now is 10.1 secs Computing kpt #: 89 total cpu time spent up to now is 10.1 secs Computing kpt #: 90 total cpu time spent up to now is 10.2 secs Computing kpt #: 91 total cpu time spent up to now is 10.3 secs Computing kpt #: 92 total cpu time spent up to now is 10.4 secs Computing kpt #: 93 total cpu time spent up to now is 10.4 secs Computing kpt #: 94 total cpu time spent up to now is 10.5 secs Computing kpt #: 95 total cpu time spent up to now is 10.6 secs Computing kpt #: 96 total cpu time spent up to now is 10.6 secs Computing kpt #: 97 total cpu time spent up to now is 10.7 secs Computing kpt #: 98 total cpu time spent up to now is 10.8 secs Computing kpt #: 99 total cpu time spent up to now is 10.9 secs Computing kpt #: 100 total cpu time spent up to now is 10.9 secs Computing kpt #: 101 total cpu time spent up to now is 11.0 secs Computing kpt #: 102 total cpu time spent up to now is 11.1 secs Computing kpt #: 103 total cpu time spent up to now is 11.1 secs Computing kpt #: 104 total cpu time spent up to now is 11.2 secs Computing kpt #: 105 total cpu time spent up to now is 11.3 secs Computing kpt #: 106 total cpu time spent up to now is 11.4 secs Computing kpt #: 107 total cpu time spent up to now is 11.4 secs Computing kpt #: 108 total cpu time spent up to now is 11.5 secs Computing kpt #: 109 total cpu time spent up to now is 11.6 secs Computing kpt #: 110 total cpu time spent up to now is 11.7 secs Computing kpt #: 111 total cpu time spent up to now is 11.8 secs Computing kpt #: 112 total cpu time spent up to now is 11.8 secs Computing kpt #: 113 total cpu time spent up to now is 11.9 secs Computing kpt #: 114 total cpu time spent up to now is 12.0 secs Computing kpt #: 115 total cpu time spent up to now is 12.1 secs Computing kpt #: 116 total cpu time spent up to now is 12.2 secs Computing kpt #: 117 total cpu time spent up to now is 12.2 secs Computing kpt #: 118 total cpu time spent up to now is 12.3 secs Computing kpt #: 119 total cpu time spent up to now is 12.4 secs Computing kpt #: 120 total cpu time spent up to now is 12.5 secs Computing kpt #: 121 total cpu time spent up to now is 12.6 secs Computing kpt #: 122 total cpu time spent up to now is 12.6 secs Computing kpt #: 123 total cpu time spent up to now is 12.7 secs Computing kpt #: 124 total cpu time spent up to now is 12.8 secs Computing kpt #: 125 total cpu time spent up to now is 12.9 secs Computing kpt #: 126 total cpu time spent up to now is 12.9 secs Computing kpt #: 127 total cpu time spent up to now is 13.0 secs Computing kpt #: 128 total cpu time spent up to now is 13.1 secs Computing kpt #: 129 total cpu time spent up to now is 13.2 secs Computing kpt #: 130 total cpu time spent up to now is 13.2 secs Computing kpt #: 131 total cpu time spent up to now is 13.3 secs Computing kpt #: 132 total cpu time spent up to now is 13.4 secs Computing kpt #: 133 total cpu time spent up to now is 13.5 secs Computing kpt #: 134 total cpu time spent up to now is 13.6 secs Computing kpt #: 135 total cpu time spent up to now is 13.6 secs Computing kpt #: 136 total cpu time spent up to now is 13.7 secs Computing kpt #: 137 total cpu time spent up to now is 13.8 secs Computing kpt #: 138 total cpu time spent up to now is 13.9 secs Computing kpt #: 139 total cpu time spent up to now is 14.0 secs Computing kpt #: 140 total cpu time spent up to now is 14.1 secs Computing kpt #: 141 total cpu time spent up to now is 14.2 secs Computing kpt #: 142 total cpu time spent up to now is 14.3 secs Computing kpt #: 143 total cpu time spent up to now is 14.3 secs Computing kpt #: 144 total cpu time spent up to now is 14.4 secs Computing kpt #: 145 total cpu time spent up to now is 14.5 secs Computing kpt #: 146 total cpu time spent up to now is 14.5 secs Computing kpt #: 147 total cpu time spent up to now is 14.6 secs Computing kpt #: 148 total cpu time spent up to now is 14.6 secs Computing kpt #: 149 total cpu time spent up to now is 14.7 secs Computing kpt #: 150 total cpu time spent up to now is 14.8 secs Computing kpt #: 151 total cpu time spent up to now is 14.9 secs Computing kpt #: 152 total cpu time spent up to now is 14.9 secs Computing kpt #: 153 total cpu time spent up to now is 15.0 secs Computing kpt #: 154 total cpu time spent up to now is 15.1 secs Computing kpt #: 155 total cpu time spent up to now is 15.2 secs Computing kpt #: 156 total cpu time spent up to now is 15.3 secs Computing kpt #: 157 total cpu time spent up to now is 15.4 secs Computing kpt #: 158 total cpu time spent up to now is 15.5 secs Computing kpt #: 159 total cpu time spent up to now is 15.6 secs Computing kpt #: 160 total cpu time spent up to now is 15.7 secs Computing kpt #: 161 total cpu time spent up to now is 15.7 secs Computing kpt #: 162 total cpu time spent up to now is 15.9 secs Computing kpt #: 163 total cpu time spent up to now is 16.0 secs Computing kpt #: 164 total cpu time spent up to now is 16.1 secs Computing kpt #: 165 total cpu time spent up to now is 16.2 secs Computing kpt #: 166 total cpu time spent up to now is 16.4 secs Computing kpt #: 167 total cpu time spent up to now is 16.5 secs Computing kpt #: 168 total cpu time spent up to now is 16.7 secs Computing kpt #: 169 total cpu time spent up to now is 16.8 secs Computing kpt #: 170 total cpu time spent up to now is 17.0 secs Computing kpt #: 171 total cpu time spent up to now is 17.1 secs Computing kpt #: 172 total cpu time spent up to now is 17.2 secs Computing kpt #: 173 total cpu time spent up to now is 17.4 secs Computing kpt #: 174 total cpu time spent up to now is 17.5 secs Computing kpt #: 175 total cpu time spent up to now is 17.7 secs Computing kpt #: 176 total cpu time spent up to now is 17.9 secs Computing kpt #: 177 total cpu time spent up to now is 18.0 secs Computing kpt #: 178 total cpu time spent up to now is 18.2 secs Computing kpt #: 179 total cpu time spent up to now is 18.3 secs Computing kpt #: 180 total cpu time spent up to now is 18.5 secs Computing kpt #: 181 total cpu time spent up to now is 18.6 secs Computing kpt #: 182 total cpu time spent up to now is 18.8 secs Computing kpt #: 183 total cpu time spent up to now is 19.0 secs Computing kpt #: 184 total cpu time spent up to now is 19.2 secs Computing kpt #: 185 total cpu time spent up to now is 19.3 secs Computing kpt #: 186 total cpu time spent up to now is 19.5 secs Computing kpt #: 187 total cpu time spent up to now is 19.7 secs Computing kpt #: 188 total cpu time spent up to now is 19.8 secs Computing kpt #: 189 total cpu time spent up to now is 20.0 secs Computing kpt #: 190 total cpu time spent up to now is 20.2 secs Computing kpt #: 191 total cpu time spent up to now is 20.4 secs Computing kpt #: 192 total cpu time spent up to now is 20.5 secs Computing kpt #: 193 total cpu time spent up to now is 20.7 secs Computing kpt #: 194 total cpu time spent up to now is 20.9 secs Computing kpt #: 195 total cpu time spent up to now is 21.0 secs Computing kpt #: 196 total cpu time spent up to now is 21.1 secs Computing kpt #: 197 total cpu time spent up to now is 21.3 secs Computing kpt #: 198 total cpu time spent up to now is 21.4 secs Computing kpt #: 199 total cpu time spent up to now is 21.5 secs Computing kpt #: 200 total cpu time spent up to now is 21.6 secs Computing kpt #: 201 total cpu time spent up to now is 21.8 secs Computing kpt #: 202 total cpu time spent up to now is 21.9 secs Computing kpt #: 203 total cpu time spent up to now is 22.0 secs Computing kpt #: 204 total cpu time spent up to now is 22.1 secs Computing kpt #: 205 total cpu time spent up to now is 22.2 secs Computing kpt #: 206 total cpu time spent up to now is 22.4 secs Computing kpt #: 207 total cpu time spent up to now is 22.5 secs Computing kpt #: 208 total cpu time spent up to now is 22.6 secs Computing kpt #: 209 total cpu time spent up to now is 22.7 secs Computing kpt #: 210 total cpu time spent up to now is 22.8 secs Computing kpt #: 211 total cpu time spent up to now is 22.9 secs Computing kpt #: 212 total cpu time spent up to now is 23.1 secs Computing kpt #: 213 total cpu time spent up to now is 23.2 secs Computing kpt #: 214 total cpu time spent up to now is 23.3 secs Computing kpt #: 215 total cpu time spent up to now is 23.5 secs Computing kpt #: 216 total cpu time spent up to now is 23.6 secs Computing kpt #: 217 total cpu time spent up to now is 23.8 secs Computing kpt #: 218 total cpu time spent up to now is 23.9 secs Computing kpt #: 219 total cpu time spent up to now is 24.1 secs Computing kpt #: 220 total cpu time spent up to now is 24.2 secs Computing kpt #: 221 total cpu time spent up to now is 24.3 secs Computing kpt #: 222 total cpu time spent up to now is 24.5 secs Computing kpt #: 223 total cpu time spent up to now is 24.6 secs Computing kpt #: 224 total cpu time spent up to now is 24.7 secs Computing kpt #: 225 total cpu time spent up to now is 24.9 secs Computing kpt #: 226 total cpu time spent up to now is 25.0 secs Computing kpt #: 227 total cpu time spent up to now is 25.2 secs Computing kpt #: 228 total cpu time spent up to now is 25.3 secs Computing kpt #: 229 total cpu time spent up to now is 25.4 secs Computing kpt #: 230 total cpu time spent up to now is 25.5 secs Computing kpt #: 231 total cpu time spent up to now is 25.7 secs Computing kpt #: 232 total cpu time spent up to now is 25.8 secs Computing kpt #: 233 total cpu time spent up to now is 25.9 secs Computing kpt #: 234 total cpu time spent up to now is 26.0 secs Computing kpt #: 235 total cpu time spent up to now is 26.1 secs Computing kpt #: 236 total cpu time spent up to now is 26.3 secs Computing kpt #: 237 total cpu time spent up to now is 26.4 secs Computing kpt #: 238 total cpu time spent up to now is 26.5 secs Computing kpt #: 239 total cpu time spent up to now is 26.7 secs Computing kpt #: 240 total cpu time spent up to now is 26.8 secs Computing kpt #: 241 total cpu time spent up to now is 27.0 secs Computing kpt #: 242 total cpu time spent up to now is 27.1 secs Computing kpt #: 243 total cpu time spent up to now is 27.2 secs Computing kpt #: 244 total cpu time spent up to now is 27.3 secs Computing kpt #: 245 total cpu time spent up to now is 27.4 secs Computing kpt #: 246 total cpu time spent up to now is 27.6 secs Computing kpt #: 247 total cpu time spent up to now is 27.7 secs Computing kpt #: 248 total cpu time spent up to now is 27.8 secs Computing kpt #: 249 total cpu time spent up to now is 27.8 secs Computing kpt #: 250 total cpu time spent up to now is 27.9 secs Computing kpt #: 251 total cpu time spent up to now is 28.0 secs Computing kpt #: 252 total cpu time spent up to now is 28.1 secs Computing kpt #: 253 total cpu time spent up to now is 28.2 secs Computing kpt #: 254 total cpu time spent up to now is 28.3 secs Computing kpt #: 255 total cpu time spent up to now is 28.4 secs Computing kpt #: 256 total cpu time spent up to now is 28.4 secs Computing kpt #: 257 total cpu time spent up to now is 28.5 secs Computing kpt #: 258 total cpu time spent up to now is 28.6 secs Computing kpt #: 259 total cpu time spent up to now is 28.7 secs Computing kpt #: 260 total cpu time spent up to now is 28.8 secs Computing kpt #: 261 total cpu time spent up to now is 28.9 secs Computing kpt #: 262 total cpu time spent up to now is 29.0 secs Computing kpt #: 263 total cpu time spent up to now is 29.0 secs Computing kpt #: 264 total cpu time spent up to now is 29.2 secs Computing kpt #: 265 total cpu time spent up to now is 29.2 secs Computing kpt #: 266 total cpu time spent up to now is 29.3 secs Computing kpt #: 267 total cpu time spent up to now is 29.4 secs Computing kpt #: 268 total cpu time spent up to now is 29.5 secs Computing kpt #: 269 total cpu time spent up to now is 29.7 secs Computing kpt #: 270 total cpu time spent up to now is 29.8 secs Computing kpt #: 271 total cpu time spent up to now is 29.9 secs Computing kpt #: 272 total cpu time spent up to now is 30.0 secs Computing kpt #: 273 total cpu time spent up to now is 30.2 secs Computing kpt #: 274 total cpu time spent up to now is 30.3 secs Computing kpt #: 275 total cpu time spent up to now is 30.4 secs Computing kpt #: 276 total cpu time spent up to now is 30.4 secs Computing kpt #: 277 total cpu time spent up to now is 30.5 secs Computing kpt #: 278 total cpu time spent up to now is 30.6 secs Computing kpt #: 279 total cpu time spent up to now is 30.7 secs Computing kpt #: 280 total cpu time spent up to now is 30.7 secs Computing kpt #: 281 total cpu time spent up to now is 30.8 secs Computing kpt #: 282 total cpu time spent up to now is 30.9 secs Computing kpt #: 283 total cpu time spent up to now is 30.9 secs Computing kpt #: 284 total cpu time spent up to now is 31.0 secs Computing kpt #: 285 total cpu time spent up to now is 31.1 secs Computing kpt #: 286 total cpu time spent up to now is 31.2 secs Computing kpt #: 287 total cpu time spent up to now is 31.2 secs Computing kpt #: 288 total cpu time spent up to now is 31.3 secs Computing kpt #: 289 total cpu time spent up to now is 31.4 secs Computing kpt #: 290 total cpu time spent up to now is 31.4 secs Computing kpt #: 291 total cpu time spent up to now is 31.5 secs Computing kpt #: 292 total cpu time spent up to now is 31.6 secs Computing kpt #: 293 total cpu time spent up to now is 31.7 secs Computing kpt #: 294 total cpu time spent up to now is 31.8 secs Computing kpt #: 295 total cpu time spent up to now is 31.9 secs Computing kpt #: 296 total cpu time spent up to now is 32.0 secs Computing kpt #: 297 total cpu time spent up to now is 32.1 secs Computing kpt #: 298 total cpu time spent up to now is 32.2 secs Computing kpt #: 299 total cpu time spent up to now is 32.3 secs Computing kpt #: 300 total cpu time spent up to now is 32.4 secs Computing kpt #: 301 total cpu time spent up to now is 32.5 secs Computing kpt #: 302 total cpu time spent up to now is 32.6 secs Computing kpt #: 303 total cpu time spent up to now is 32.8 secs Computing kpt #: 304 total cpu time spent up to now is 32.8 secs Computing kpt #: 305 total cpu time spent up to now is 32.9 secs Computing kpt #: 306 total cpu time spent up to now is 33.1 secs Computing kpt #: 307 total cpu time spent up to now is 33.2 secs Computing kpt #: 308 total cpu time spent up to now is 33.4 secs Computing kpt #: 309 total cpu time spent up to now is 33.5 secs Computing kpt #: 310 total cpu time spent up to now is 33.7 secs Computing kpt #: 311 total cpu time spent up to now is 33.8 secs Computing kpt #: 312 total cpu time spent up to now is 34.0 secs Computing kpt #: 313 total cpu time spent up to now is 34.1 secs Computing kpt #: 314 total cpu time spent up to now is 34.2 secs Computing kpt #: 315 total cpu time spent up to now is 34.4 secs Computing kpt #: 316 total cpu time spent up to now is 34.5 secs ethr = 8.33E-08, avg # of iterations = 23.7 total cpu time spent up to now is 34.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -15.3267 -15.3267 -13.6710 -13.6710 -3.0701 -3.0701 -2.9761 -2.9761 -2.9761 -2.9761 -1.6097 -1.6097 -1.5490 -1.5490 -1.5490 -1.5490 5.8113 5.8113 8.1111 8.1111 k = 0.0000 0.0122-0.0000 ( 2103 PWs) bands (ev): -15.3265 -15.3265 -13.6711 -13.6711 -3.0700 -3.0700 -2.9764 -2.9764 -2.9756 -2.9756 -1.6105 -1.6105 -1.5502 -1.5502 -1.5494 -1.5494 5.8141 5.8141 8.1123 8.1123 k = 0.0000 0.0244-0.0000 ( 2103 PWs) bands (ev): -15.3256 -15.3256 -13.6716 -13.6716 -3.0699 -3.0699 -2.9772 -2.9772 -2.9741 -2.9741 -1.6129 -1.6129 -1.5536 -1.5536 -1.5507 -1.5507 5.8226 5.8226 8.1160 8.1160 k = 0.0000 0.0366-0.0000 ( 2103 PWs) bands (ev): -15.3242 -15.3242 -13.6724 -13.6724 -3.0698 -3.0698 -2.9786 -2.9786 -2.9718 -2.9718 -1.6170 -1.6170 -1.5592 -1.5592 -1.5528 -1.5528 5.8368 5.8368 8.1220 8.1220 k = 0.0000 0.0488-0.0000 ( 2103 PWs) bands (ev): -15.3221 -15.3221 -13.6734 -13.6734 -3.0699 -3.0699 -2.9801 -2.9801 -2.9685 -2.9685 -1.6231 -1.6231 -1.5665 -1.5665 -1.5559 -1.5559 5.8564 5.8564 8.1305 8.1305 k = 0.0000 0.0610-0.0000 ( 2087 PWs) bands (ev): -15.3196 -15.3196 -13.6748 -13.6748 -3.0705 -3.0705 -2.9814 -2.9814 -2.9642 -2.9642 -1.6317 -1.6317 -1.5750 -1.5750 -1.5597 -1.5597 5.8815 5.8815 8.1414 8.1414 k = 0.0000 0.0732-0.0000 ( 2079 PWs) bands (ev): -15.3165 -15.3165 -13.6765 -13.6765 -3.0721 -3.0721 -2.9823 -2.9823 -2.9590 -2.9590 -1.6431 -1.6431 -1.5843 -1.5843 -1.5644 -1.5644 5.9118 5.9118 8.1547 8.1547 k = 0.0000 0.0854-0.0000 ( 2080 PWs) bands (ev): -15.3128 -15.3128 -13.6785 -13.6785 -3.0750 -3.0750 -2.9821 -2.9821 -2.9529 -2.9529 -1.6576 -1.6576 -1.5939 -1.5939 -1.5699 -1.5699 5.9472 5.9472 8.1703 8.1703 k = 0.0000 0.0976-0.0000 ( 2080 PWs) bands (ev): -15.3086 -15.3086 -13.6807 -13.6807 -3.0795 -3.0795 -2.9806 -2.9806 -2.9459 -2.9459 -1.6754 -1.6754 -1.6035 -1.6035 -1.5763 -1.5763 5.9875 5.9875 8.1883 8.1883 k = 0.0000 0.1098-0.0000 ( 2080 PWs) bands (ev): -15.3040 -15.3040 -13.6833 -13.6833 -3.0858 -3.0858 -2.9776 -2.9776 -2.9380 -2.9380 -1.6962 -1.6962 -1.6131 -1.6131 -1.5835 -1.5835 6.0324 6.0324 8.2087 8.2087 k = 0.0000 0.1220-0.0000 ( 2072 PWs) bands (ev): -15.2988 -15.2988 -13.6861 -13.6861 -3.0939 -3.0939 -2.9728 -2.9728 -2.9292 -2.9292 -1.7197 -1.7197 -1.6228 -1.6228 -1.5915 -1.5915 6.0817 6.0817 8.2313 8.2313 k = 0.0000 0.1341-0.0000 ( 2072 PWs) bands (ev): -15.2932 -15.2932 -13.6892 -13.6892 -3.1036 -3.1036 -2.9665 -2.9665 -2.9195 -2.9195 -1.7456 -1.7456 -1.6329 -1.6329 -1.6003 -1.6003 6.1352 6.1352 8.2563 8.2563 k = 0.0000 0.1463-0.0000 ( 2064 PWs) bands (ev): -15.2871 -15.2871 -13.6925 -13.6925 -3.1147 -3.1147 -2.9588 -2.9588 -2.9091 -2.9091 -1.7735 -1.7735 -1.6433 -1.6433 -1.6098 -1.6098 6.1925 6.1925 8.2835 8.2835 k = 0.0000 0.1585-0.0000 ( 2064 PWs) bands (ev): -15.2807 -15.2807 -13.6961 -13.6961 -3.1270 -3.1270 -2.9498 -2.9498 -2.8978 -2.8978 -1.8032 -1.8032 -1.6543 -1.6543 -1.6202 -1.6202 6.2535 6.2535 8.3129 8.3129 k = 0.0000 0.1707-0.0000 ( 2064 PWs) bands (ev): -15.2739 -15.2739 -13.6999 -13.6999 -3.1403 -3.1403 -2.9396 -2.9396 -2.8857 -2.8857 -1.8343 -1.8343 -1.6657 -1.6657 -1.6313 -1.6313 6.3177 6.3177 8.3444 8.3444 k = 0.0000 0.1829-0.0000 ( 2056 PWs) bands (ev): -15.2667 -15.2667 -13.7039 -13.7039 -3.1543 -3.1543 -2.9284 -2.9284 -2.8728 -2.8728 -1.8667 -1.8667 -1.6777 -1.6777 -1.6431 -1.6431 6.3849 6.3849 8.3781 8.3781 k = 0.0000 0.1951-0.0000 ( 2064 PWs) bands (ev): -15.2592 -15.2592 -13.7081 -13.7081 -3.1690 -3.1690 -2.9162 -2.9162 -2.8592 -2.8592 -1.9000 -1.9000 -1.6903 -1.6903 -1.6556 -1.6556 6.4549 6.4549 8.4137 8.4137 k = 0.0000 0.2073-0.0000 ( 2064 PWs) bands (ev): -15.2515 -15.2515 -13.7126 -13.7126 -3.1841 -3.1841 -2.9032 -2.9032 -2.8450 -2.8450 -1.9339 -1.9339 -1.7034 -1.7034 -1.6688 -1.6688 6.5272 6.5272 8.4514 8.4514 k = 0.0000 0.2195-0.0000 ( 2060 PWs) bands (ev): -15.2435 -15.2435 -13.7171 -13.7171 -3.1995 -3.1995 -2.8895 -2.8895 -2.8300 -2.8300 -1.9684 -1.9684 -1.7171 -1.7171 -1.6826 -1.6826 6.6017 6.6017 8.4910 8.4910 k = 0.0000 0.2317-0.0000 ( 2060 PWs) bands (ev): -15.2353 -15.2353 -13.7219 -13.7219 -3.2150 -3.2150 -2.8750 -2.8750 -2.8145 -2.8145 -2.0031 -2.0031 -1.7313 -1.7313 -1.6971 -1.6971 6.6780 6.6780 8.5323 8.5323 k = 0.0000 0.2439-0.0000 ( 2076 PWs) bands (ev): -15.2270 -15.2270 -13.7267 -13.7267 -3.2306 -3.2306 -2.8599 -2.8599 -2.7983 -2.7983 -2.0379 -2.0379 -1.7460 -1.7460 -1.7122 -1.7122 6.7558 6.7558 8.5754 8.5754 k = 0.0000 0.2561-0.0000 ( 2076 PWs) bands (ev): -15.2186 -15.2186 -13.7317 -13.7317 -3.2461 -3.2461 -2.8443 -2.8443 -2.7816 -2.7816 -2.0725 -2.0725 -1.7612 -1.7612 -1.7277 -1.7277 6.8349 6.8349 8.6200 8.6200 k = 0.0000 0.2683-0.0000 ( 2068 PWs) bands (ev): -15.2101 -15.2101 -13.7367 -13.7367 -3.2614 -3.2614 -2.8281 -2.8281 -2.7644 -2.7644 -2.1068 -2.1068 -1.7767 -1.7767 -1.7438 -1.7438 6.9148 6.9148 8.6661 8.6661 k = 0.0000 0.2805-0.0000 ( 2060 PWs) bands (ev): -15.2016 -15.2016 -13.7417 -13.7417 -3.2764 -3.2764 -2.8115 -2.8115 -2.7468 -2.7468 -2.1405 -2.1405 -1.7926 -1.7926 -1.7603 -1.7603 6.9954 6.9954 8.7135 8.7135 k = 0.0000 0.2927-0.0000 ( 2060 PWs) bands (ev): -15.1932 -15.1932 -13.7468 -13.7468 -3.2911 -3.2911 -2.7946 -2.7946 -2.7289 -2.7289 -2.1735 -2.1735 -1.8089 -1.8089 -1.7772 -1.7772 7.0762 7.0762 8.7619 8.7619 k = 0.0000 0.3049-0.0000 ( 2064 PWs) bands (ev): -15.1848 -15.1848 -13.7518 -13.7518 -3.3052 -3.3052 -2.7774 -2.7774 -2.7106 -2.7106 -2.2057 -2.2057 -1.8254 -1.8254 -1.7944 -1.7944 7.1570 7.1570 8.8113 8.8113 k = 0.0000 0.3171-0.0000 ( 2060 PWs) bands (ev): -15.1766 -15.1766 -13.7568 -13.7568 -3.3188 -3.3188 -2.7600 -2.7600 -2.6921 -2.6921 -2.2368 -2.2368 -1.8420 -1.8420 -1.8119 -1.8119 7.2373 7.2373 8.8614 8.8614 k = 0.0000 0.3293-0.0000 ( 2056 PWs) bands (ev): -15.1686 -15.1686 -13.7617 -13.7617 -3.3318 -3.3318 -2.7426 -2.7426 -2.6735 -2.6735 -2.2667 -2.2667 -1.8588 -1.8588 -1.8296 -1.8296 7.3169 7.3169 8.9118 8.9118 k = 0.0000 0.3415-0.0000 ( 2068 PWs) bands (ev): -15.1609 -15.1609 -13.7664 -13.7664 -3.3441 -3.3441 -2.7252 -2.7252 -2.6548 -2.6548 -2.2952 -2.2952 -1.8755 -1.8755 -1.8473 -1.8473 7.3953 7.3953 8.9623 8.9623 k = 0.0000 0.3537-0.0000 ( 2068 PWs) bands (ev): -15.1534 -15.1534 -13.7710 -13.7710 -3.3556 -3.3556 -2.7079 -2.7079 -2.6363 -2.6363 -2.3223 -2.3223 -1.8921 -1.8921 -1.8650 -1.8650 7.4721 7.4721 9.0126 9.0126 k = 0.0000 0.3659-0.0000 ( 2060 PWs) bands (ev): -15.1464 -15.1464 -13.7754 -13.7754 -3.3664 -3.3664 -2.6908 -2.6908 -2.6179 -2.6179 -2.3476 -2.3476 -1.9084 -1.9084 -1.8825 -1.8825 7.5468 7.5468 9.0621 9.0622 k = 0.0000 0.3780-0.0000 ( 2060 PWs) bands (ev): -15.1397 -15.1397 -13.7796 -13.7796 -3.3763 -3.3763 -2.6743 -2.6743 -2.6000 -2.6000 -2.3713 -2.3713 -1.9244 -1.9244 -1.8997 -1.8997 7.6188 7.6188 9.1106 9.1106 k = 0.0000 0.3902-0.0000 ( 2060 PWs) bands (ev): -15.1335 -15.1335 -13.7835 -13.7835 -3.3854 -3.3854 -2.6582 -2.6582 -2.5825 -2.5825 -2.3931 -2.3931 -1.9398 -1.9398 -1.9164 -1.9164 7.6876 7.6876 9.1573 9.1573 k = 0.0000 0.4024-0.0000 ( 2056 PWs) bands (ev): -15.1278 -15.1278 -13.7871 -13.7871 -3.3936 -3.3936 -2.6430 -2.6430 -2.5658 -2.5658 -2.4129 -2.4129 -1.9545 -1.9545 -1.9325 -1.9325 7.7526 7.7526 9.2019 9.2019 k = 0.0000 0.4146-0.0000 ( 2064 PWs) bands (ev): -15.1227 -15.1227 -13.7904 -13.7904 -3.4008 -3.4008 -2.6288 -2.6288 -2.5500 -2.5500 -2.4306 -2.4306 -1.9682 -1.9682 -1.9477 -1.9477 7.8129 7.8129 9.2435 9.2435 k = 0.0000 0.4268-0.0000 ( 2064 PWs) bands (ev): -15.1181 -15.1181 -13.7933 -13.7933 -3.4072 -3.4072 -2.6157 -2.6157 -2.5355 -2.5355 -2.4462 -2.4462 -1.9809 -1.9809 -1.9618 -1.9618 7.8678 7.8678 9.2817 9.2817 k = 0.0000 0.4390-0.0000 ( 2076 PWs) bands (ev): -15.1142 -15.1142 -13.7958 -13.7958 -3.4125 -3.4125 -2.6041 -2.6041 -2.5224 -2.5224 -2.4595 -2.4595 -1.9921 -1.9921 -1.9744 -1.9744 7.9164 7.9164 9.3155 9.3155 k = 0.0000 0.4512-0.0000 ( 2076 PWs) bands (ev): -15.1110 -15.1110 -13.7979 -13.7979 -3.4169 -3.4169 -2.5941 -2.5941 -2.5112 -2.5112 -2.4706 -2.4706 -2.0017 -2.0017 -1.9853 -1.9853 7.9579 7.9579 9.3445 9.3445 k = 0.0000 0.4634-0.0000 ( 2080 PWs) bands (ev): -15.1084 -15.1084 -13.7995 -13.7995 -3.4204 -3.4204 -2.5860 -2.5860 -2.5020 -2.5020 -2.4792 -2.4792 -2.0095 -2.0095 -1.9943 -1.9943 7.9913 7.9913 9.3678 9.3678 k = 0.0000 0.4756-0.0000 ( 2088 PWs) bands (ev): -15.1066 -15.1066 -13.8007 -13.8007 -3.4228 -3.4228 -2.5801 -2.5801 -2.4952 -2.4952 -2.4855 -2.4855 -2.0153 -2.0153 -2.0009 -2.0009 8.0159 8.0159 9.3813 9.3814 k = 0.0000 0.4878-0.0000 ( 2088 PWs) bands (ev): -15.1055 -15.1055 -13.8014 -13.8014 -3.4243 -3.4243 -2.5764 -2.5764 -2.4910 -2.4910 -2.4892 -2.4892 -2.0188 -2.0188 -2.0049 -2.0049 8.0309 8.0309 9.3786 9.3786 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.1051 -15.1051 -13.8016 -13.8016 -3.4248 -3.4248 -2.5752 -2.5752 -2.4905 -2.4905 -2.4896 -2.4896 -2.0199 -2.0199 -2.0063 -2.0063 8.0360 8.0360 9.3776 9.3776 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.1051 -15.1051 -13.8016 -13.8016 -3.4248 -3.4248 -2.5752 -2.5752 -2.4905 -2.4905 -2.4896 -2.4896 -2.0199 -2.0199 -2.0063 -2.0063 8.0360 8.0360 9.3776 9.3776 k = 0.0122 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.1050 -15.1050 -13.8015 -13.8015 -3.4258 -3.4258 -2.5867 -2.5867 -2.5140 -2.5140 -2.4553 -2.4553 -2.0196 -2.0196 -2.0059 -2.0059 8.0377 8.0377 9.3759 9.3759 k = 0.0244 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.1045 -15.1045 -13.8012 -13.8012 -3.4286 -3.4286 -2.6173 -2.6173 -2.5242 -2.5242 -2.4169 -2.4169 -2.0185 -2.0185 -2.0046 -2.0046 8.0430 8.0430 9.3705 9.3705 k = 0.0366 0.5000-0.0000 ( 2084 PWs) bands (ev): -15.1038 -15.1038 -13.8007 -13.8007 -3.4334 -3.4334 -2.6573 -2.6573 -2.5274 -2.5274 -2.3776 -2.3776 -2.0169 -2.0169 -2.0023 -2.0023 8.0517 8.0517 9.3614 9.3614 k = 0.0488 0.5000-0.0000 ( 2084 PWs) bands (ev): -15.1029 -15.1029 -13.8000 -13.8000 -3.4400 -3.4400 -2.7010 -2.7010 -2.5282 -2.5282 -2.3386 -2.3386 -2.0151 -2.0151 -1.9986 -1.9986 8.0636 8.0636 9.3484 9.3484 k = 0.0610 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.1016 -15.1016 -13.7991 -13.7991 -3.4484 -3.4484 -2.7467 -2.7467 -2.5278 -2.5278 -2.3003 -2.3003 -2.0134 -2.0134 -1.9934 -1.9934 8.0786 8.0786 9.3313 9.3313 k = 0.0732 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.1001 -15.1001 -13.7980 -13.7980 -3.4584 -3.4584 -2.7935 -2.7935 -2.5268 -2.5268 -2.2628 -2.2628 -2.0118 -2.0118 -1.9869 -1.9869 8.0961 8.0961 9.3098 9.3098 k = 0.0854 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0983 -15.0983 -13.7967 -13.7967 -3.4701 -3.4701 -2.8411 -2.8411 -2.5254 -2.5254 -2.2264 -2.2264 -2.0101 -2.0101 -1.9790 -1.9790 8.1160 8.1160 9.2837 9.2837 k = 0.0976 0.5000-0.0000 ( 2082 PWs) bands (ev): -15.0963 -15.0963 -13.7952 -13.7952 -3.4832 -3.4832 -2.8892 -2.8892 -2.5237 -2.5237 -2.1910 -2.1910 -2.0084 -2.0084 -1.9699 -1.9699 8.1379 8.1379 9.2528 9.2528 k = 0.1098 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0941 -15.0941 -13.7936 -13.7936 -3.4976 -3.4976 -2.9378 -2.9378 -2.5217 -2.5217 -2.1567 -2.1567 -2.0067 -2.0067 -1.9598 -1.9598 8.1611 8.1611 9.2170 9.2170 k = 0.1220 0.5000-0.0000 ( 2076 PWs) bands (ev): -15.0916 -15.0916 -13.7918 -13.7918 -3.5133 -3.5133 -2.9865 -2.9865 -2.5195 -2.5195 -2.1236 -2.1236 -2.0048 -2.0048 -1.9488 -1.9488 8.1854 8.1854 9.1765 9.1765 k = 0.1341 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0890 -15.0890 -13.7898 -13.7898 -3.5301 -3.5301 -3.0354 -3.0354 -2.5170 -2.5170 -2.0916 -2.0916 -2.0028 -2.0028 -1.9370 -1.9370 8.2102 8.2102 9.1314 9.1314 k = 0.1463 0.5000-0.0000 ( 2072 PWs) bands (ev): -15.0861 -15.0861 -13.7878 -13.7878 -3.5479 -3.5479 -3.0842 -3.0842 -2.5143 -2.5143 -2.0609 -2.0609 -2.0007 -2.0007 -1.9245 -1.9245 8.2350 8.2350 9.0820 9.0820 k = 0.1585 0.5000-0.0000 ( 2076 PWs) bands (ev): -15.0831 -15.0831 -13.7855 -13.7855 -3.5665 -3.5665 -3.1328 -3.1328 -2.5114 -2.5114 -2.0316 -2.0316 -1.9982 -1.9982 -1.9114 -1.9114 8.2595 8.2595 9.0287 9.0287 k = 0.1707 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0799 -15.0799 -13.7832 -13.7832 -3.5858 -3.5858 -3.1811 -3.1811 -2.5084 -2.5084 -2.0052 -2.0052 -1.9938 -1.9938 -1.8979 -1.8979 8.2832 8.2832 8.9721 8.9721 k = 0.1829 0.5000-0.0000 ( 2072 PWs) bands (ev): -15.0765 -15.0765 -13.7808 -13.7808 -3.6057 -3.6057 -3.2290 -3.2290 -2.5052 -2.5052 -1.9957 -1.9957 -1.9736 -1.9736 -1.8839 -1.8839 8.3058 8.3058 8.9128 8.9128 k = 0.1951 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0731 -15.0731 -13.7782 -13.7782 -3.6260 -3.6260 -3.2763 -3.2763 -2.5019 -2.5019 -1.9928 -1.9928 -1.9480 -1.9480 -1.8697 -1.8697 8.3272 8.3272 8.8514 8.8514 k = 0.2073 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0695 -15.0695 -13.7756 -13.7756 -3.6466 -3.6466 -3.3229 -3.3229 -2.4985 -2.4985 -1.9902 -1.9902 -1.9231 -1.9231 -1.8553 -1.8553 8.3470 8.3470 8.7885 8.7885 k = 0.2195 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0659 -15.0659 -13.7730 -13.7730 -3.6674 -3.6674 -3.3687 -3.3687 -2.4949 -2.4949 -1.9876 -1.9876 -1.8992 -1.8992 -1.8407 -1.8407 8.3652 8.3652 8.7247 8.7247 k = 0.2317 0.5000-0.0000 ( 2082 PWs) bands (ev): -15.0622 -15.0622 -13.7703 -13.7703 -3.6883 -3.6883 -3.4135 -3.4135 -2.4913 -2.4913 -1.9851 -1.9851 -1.8764 -1.8764 -1.8261 -1.8261 8.3817 8.3817 8.6605 8.6605 k = 0.2439 0.5000-0.0000 ( 2078 PWs) bands (ev): -15.0584 -15.0584 -13.7676 -13.7676 -3.7091 -3.7091 -3.4573 -3.4573 -2.4877 -2.4877 -1.9826 -1.9826 -1.8548 -1.8548 -1.8115 -1.8115 8.3965 8.3965 8.5965 8.5965 k = 0.2561 0.5000-0.0000 ( 2078 PWs) bands (ev): -15.0546 -15.0546 -13.7648 -13.7648 -3.7298 -3.7298 -3.4998 -3.4998 -2.4841 -2.4841 -1.9800 -1.9800 -1.8342 -1.8342 -1.7970 -1.7970 8.4097 8.4097 8.5331 8.5331 k = 0.2683 0.5000-0.0000 ( 2078 PWs) bands (ev): -15.0509 -15.0509 -13.7621 -13.7621 -3.7503 -3.7503 -3.5411 -3.5411 -2.4804 -2.4804 -1.9775 -1.9775 -1.8148 -1.8148 -1.7826 -1.7826 8.4213 8.4213 8.4708 8.4708 k = 0.2805 0.5000-0.0000 ( 2086 PWs) bands (ev): -15.0471 -15.0471 -13.7594 -13.7594 -3.7703 -3.7703 -3.5809 -3.5809 -2.4768 -2.4768 -1.9750 -1.9750 -1.7966 -1.7966 -1.7684 -1.7684 8.4098 8.4098 8.4316 8.4316 k = 0.2927 0.5000-0.0000 ( 2090 PWs) bands (ev): -15.0435 -15.0435 -13.7567 -13.7567 -3.7900 -3.7900 -3.6191 -3.6191 -2.4732 -2.4732 -1.9726 -1.9726 -1.7794 -1.7794 -1.7545 -1.7545 8.3507 8.3507 8.4403 8.4403 k = 0.3049 0.5000-0.0000 ( 2092 PWs) bands (ev): -15.0398 -15.0398 -13.7541 -13.7541 -3.8091 -3.8091 -3.6557 -3.6557 -2.4697 -2.4697 -1.9702 -1.9702 -1.7634 -1.7634 -1.7409 -1.7409 8.2937 8.2937 8.4478 8.4478 k = 0.3171 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0363 -15.0363 -13.7515 -13.7515 -3.8276 -3.8276 -3.6905 -3.6905 -2.4662 -2.4662 -1.9678 -1.9678 -1.7484 -1.7484 -1.7277 -1.7277 8.2389 8.2389 8.4542 8.4542 k = 0.3293 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0329 -15.0329 -13.7490 -13.7490 -3.8454 -3.8454 -3.7234 -3.7234 -2.4629 -2.4629 -1.9656 -1.9656 -1.7346 -1.7346 -1.7151 -1.7151 8.1868 8.1868 8.4596 8.4596 k = 0.3415 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0296 -15.0296 -13.7467 -13.7467 -3.8626 -3.8626 -3.7543 -3.7543 -2.4597 -2.4597 -1.9634 -1.9634 -1.7217 -1.7217 -1.7029 -1.7029 8.1374 8.1374 8.4641 8.4641 k = 0.3537 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0265 -15.0265 -13.7444 -13.7444 -3.8789 -3.8789 -3.7830 -3.7830 -2.4567 -2.4567 -1.9614 -1.9614 -1.7098 -1.7098 -1.6915 -1.6915 8.0910 8.0910 8.4678 8.4678 k = 0.3659 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0236 -15.0236 -13.7422 -13.7422 -3.8944 -3.8944 -3.8096 -3.8096 -2.4538 -2.4538 -1.9594 -1.9594 -1.6989 -1.6989 -1.6807 -1.6807 8.0478 8.0478 8.4708 8.4708 k = 0.3780 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0208 -15.0208 -13.7402 -13.7402 -3.9091 -3.9091 -3.8338 -3.8338 -2.4511 -2.4511 -1.9576 -1.9576 -1.6890 -1.6890 -1.6708 -1.6708 8.0078 8.0078 8.4732 8.4732 k = 0.3902 0.5000-0.0000 ( 2080 PWs) bands (ev): -15.0182 -15.0182 -13.7384 -13.7384 -3.9228 -3.9228 -3.8555 -3.8555 -2.4486 -2.4486 -1.9559 -1.9559 -1.6799 -1.6799 -1.6617 -1.6617 7.9713 7.9713 8.4752 8.4752 k = 0.4024 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0159 -15.0159 -13.7367 -13.7367 -3.9357 -3.9357 -3.8748 -3.8748 -2.4463 -2.4463 -1.9544 -1.9544 -1.6718 -1.6718 -1.6535 -1.6535 7.9383 7.9383 8.4767 8.4767 k = 0.4146 0.5000-0.0000 ( 2084 PWs) bands (ev): -15.0138 -15.0138 -13.7352 -13.7352 -3.9475 -3.9475 -3.8916 -3.8916 -2.4443 -2.4443 -1.9530 -1.9530 -1.6646 -1.6646 -1.6462 -1.6462 7.9090 7.9090 8.4778 8.4778 k = 0.4268 0.5000-0.0000 ( 2084 PWs) bands (ev): -15.0120 -15.0120 -13.7339 -13.7339 -3.9582 -3.9582 -3.9058 -3.9058 -2.4425 -2.4425 -1.9518 -1.9518 -1.6583 -1.6583 -1.6398 -1.6398 7.8834 7.8834 8.4787 8.4787 k = 0.4390 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.0104 -15.0104 -13.7327 -13.7327 -3.9677 -3.9677 -3.9176 -3.9176 -2.4409 -2.4409 -1.9507 -1.9507 -1.6530 -1.6530 -1.6344 -1.6344 7.8616 7.8616 8.4793 8.4793 k = 0.4512 0.5000-0.0000 ( 2076 PWs) bands (ev): -15.0091 -15.0091 -13.7318 -13.7318 -3.9758 -3.9758 -3.9270 -3.9270 -2.4396 -2.4396 -1.9499 -1.9499 -1.6486 -1.6486 -1.6299 -1.6299 7.8437 7.8437 8.4798 8.4798 k = 0.4634 0.5000-0.0000 ( 2082 PWs) bands (ev): -15.0081 -15.0081 -13.7310 -13.7310 -3.9823 -3.9823 -3.9342 -3.9342 -2.4386 -2.4386 -1.9492 -1.9492 -1.6452 -1.6452 -1.6265 -1.6265 7.8297 7.8297 8.4801 8.4801 k = 0.4756 0.5000-0.0000 ( 2082 PWs) bands (ev): -15.0073 -15.0073 -13.7305 -13.7305 -3.9870 -3.9870 -3.9392 -3.9392 -2.4379 -2.4379 -1.9487 -1.9487 -1.6428 -1.6428 -1.6240 -1.6240 7.8197 7.8197 8.4803 8.4803 k = 0.4878 0.5000-0.0000 ( 2096 PWs) bands (ev): -15.0069 -15.0069 -13.7302 -13.7302 -3.9899 -3.9899 -3.9422 -3.9422 -2.4375 -2.4375 -1.9485 -1.9485 -1.6414 -1.6414 -1.6225 -1.6225 7.8137 7.8137 8.4804 8.4804 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -15.0068 -15.0068 -13.7301 -13.7301 -3.9909 -3.9909 -3.9432 -3.9432 -2.4374 -2.4374 -1.9484 -1.9484 -1.6409 -1.6409 -1.6220 -1.6220 7.8117 7.8117 8.4804 8.4804 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -15.0068 -15.0068 -13.7301 -13.7301 -3.9909 -3.9909 -3.9432 -3.9432 -2.4374 -2.4374 -1.9484 -1.9484 -1.6409 -1.6409 -1.6220 -1.6220 7.8117 7.8117 8.4804 8.4804 k = 0.4914 0.4914-0.0000 ( 2096 PWs) bands (ev): -15.0069 -15.0069 -13.7302 -13.7302 -3.9899 -3.9899 -3.9422 -3.9422 -2.4375 -2.4375 -1.9485 -1.9485 -1.6414 -1.6414 -1.6225 -1.6225 7.8137 7.8137 8.4804 8.4804 k = 0.4828 0.4828-0.0000 ( 2084 PWs) bands (ev): -15.0073 -15.0073 -13.7305 -13.7305 -3.9870 -3.9870 -3.9392 -3.9392 -2.4379 -2.4379 -1.9487 -1.9487 -1.6431 -1.6431 -1.6237 -1.6237 7.8197 7.8197 8.4803 8.4803 k = 0.4741 0.4741-0.0000 ( 2078 PWs) bands (ev): -15.0081 -15.0081 -13.7310 -13.7310 -3.9824 -3.9824 -3.9341 -3.9341 -2.4387 -2.4387 -1.9492 -1.9492 -1.6464 -1.6464 -1.6253 -1.6253 7.8296 7.8296 8.4801 8.4801 k = 0.4655 0.4655-0.0000 ( 2078 PWs) bands (ev): -15.0091 -15.0091 -13.7318 -13.7318 -3.9761 -3.9761 -3.9267 -3.9267 -2.4398 -2.4398 -1.9497 -1.9497 -1.6519 -1.6519 -1.6265 -1.6265 7.8432 7.8432 8.4798 8.4798 k = 0.4569 0.4569-0.0000 ( 2090 PWs) bands (ev): -15.0105 -15.0105 -13.7327 -13.7327 -3.9684 -3.9684 -3.9169 -3.9169 -2.4412 -2.4412 -1.9504 -1.9504 -1.6599 -1.6599 -1.6273 -1.6273 7.8604 7.8604 8.4795 8.4795 k = 0.4483 0.4483-0.0000 ( 2084 PWs) bands (ev): -15.0121 -15.0121 -13.7337 -13.7337 -3.9595 -3.9595 -3.9044 -3.9044 -2.4431 -2.4431 -1.9511 -1.9511 -1.6702 -1.6702 -1.6275 -1.6275 7.8808 7.8808 8.4791 8.4791 k = 0.4397 0.4397-0.0000 ( 2082 PWs) bands (ev): -15.0141 -15.0141 -13.7349 -13.7349 -3.9496 -3.9496 -3.8892 -3.8892 -2.4455 -2.4455 -1.9517 -1.9517 -1.6826 -1.6826 -1.6274 -1.6274 7.9041 7.9041 8.4789 8.4789 k = 0.4310 0.4310-0.0000 ( 2082 PWs) bands (ev): -15.0164 -15.0164 -13.7363 -13.7363 -3.9389 -3.9389 -3.8712 -3.8712 -2.4483 -2.4483 -1.9522 -1.9522 -1.6969 -1.6969 -1.6271 -1.6271 7.9297 7.9297 8.4788 8.4788 k = 0.4224 0.4224-0.0000 ( 2078 PWs) bands (ev): -15.0190 -15.0190 -13.7377 -13.7377 -3.9273 -3.9273 -3.8504 -3.8504 -2.4518 -2.4518 -1.9526 -1.9526 -1.7130 -1.7130 -1.6265 -1.6265 7.9569 7.9569 8.4793 8.4793 k = 0.4138 0.4138-0.0000 ( 2088 PWs) bands (ev): -15.0220 -15.0220 -13.7392 -13.7392 -3.9148 -3.9148 -3.8270 -3.8270 -2.4559 -2.4559 -1.9526 -1.9526 -1.7308 -1.7308 -1.6258 -1.6258 7.9848 7.9848 8.4808 8.4808 k = 0.4052 0.4052-0.0000 ( 2088 PWs) bands (ev): -15.0253 -15.0253 -13.7408 -13.7408 -3.9015 -3.9015 -3.8009 -3.8009 -2.4607 -2.4607 -1.9522 -1.9522 -1.7501 -1.7501 -1.6250 -1.6250 8.0120 8.0120 8.4841 8.4841 k = 0.3966 0.3966-0.0000 ( 2091 PWs) bands (ev): -15.0289 -15.0289 -13.7423 -13.7423 -3.8873 -3.8873 -3.7724 -3.7724 -2.4663 -2.4663 -1.9514 -1.9514 -1.7709 -1.7709 -1.6240 -1.6240 8.0371 8.0371 8.4900 8.4900 k = 0.3879 0.3879-0.0000 ( 2091 PWs) bands (ev): -15.0330 -15.0330 -13.7438 -13.7438 -3.8722 -3.8722 -3.7415 -3.7415 -2.4727 -2.4727 -1.9501 -1.9501 -1.7929 -1.7929 -1.6230 -1.6230 8.0582 8.0582 8.5000 8.5000 k = 0.3793 0.3793-0.0000 ( 2089 PWs) bands (ev): -15.0373 -15.0373 -13.7453 -13.7453 -3.8562 -3.8562 -3.7085 -3.7085 -2.4799 -2.4799 -1.9481 -1.9481 -1.8161 -1.8161 -1.6218 -1.6218 8.0734 8.0734 8.5152 8.5152 k = 0.3707 0.3707-0.0000 ( 2089 PWs) bands (ev): -15.0420 -15.0420 -13.7467 -13.7467 -3.8393 -3.8393 -3.6733 -3.6733 -2.4880 -2.4880 -1.9454 -1.9454 -1.8403 -1.8403 -1.6206 -1.6206 8.0811 8.0811 8.5366 8.5366 k = 0.3621 0.3621-0.0000 ( 2085 PWs) bands (ev): -15.0471 -15.0471 -13.7480 -13.7480 -3.8215 -3.8215 -3.6362 -3.6362 -2.4970 -2.4970 -1.9420 -1.9420 -1.8654 -1.8654 -1.6193 -1.6193 8.0802 8.0802 8.5644 8.5644 k = 0.3534 0.3534-0.0000 ( 2081 PWs) bands (ev): -15.0526 -15.0526 -13.7491 -13.7491 -3.8029 -3.8029 -3.5974 -3.5974 -2.5069 -2.5069 -1.9378 -1.9378 -1.8912 -1.8912 -1.6179 -1.6179 8.0705 8.0705 8.5980 8.5980 k = 0.3448 0.3448-0.0000 ( 2075 PWs) bands (ev): -15.0584 -15.0584 -13.7501 -13.7501 -3.7834 -3.7834 -3.5568 -3.5568 -2.5177 -2.5177 -1.9329 -1.9329 -1.9175 -1.9175 -1.6165 -1.6165 8.0525 8.0525 8.6363 8.6363 k = 0.3362 0.3362-0.0000 ( 2073 PWs) bands (ev): -15.0645 -15.0645 -13.7509 -13.7509 -3.7632 -3.7632 -3.5148 -3.5148 -2.5294 -2.5294 -1.9443 -1.9443 -1.9271 -1.9271 -1.6150 -1.6150 8.0268 8.0268 8.6775 8.6775 k = 0.3276 0.3276-0.0000 ( 2073 PWs) bands (ev): -15.0710 -15.0710 -13.7514 -13.7514 -3.7422 -3.7422 -3.4715 -3.4715 -2.5418 -2.5418 -1.9712 -1.9712 -1.9206 -1.9206 -1.6135 -1.6135 7.9941 7.9941 8.7201 8.7201 k = 0.3190 0.3190-0.0000 ( 2077 PWs) bands (ev): -15.0779 -15.0779 -13.7518 -13.7518 -3.7205 -3.7205 -3.4271 -3.4271 -2.5551 -2.5551 -1.9982 -1.9982 -1.9133 -1.9133 -1.6119 -1.6119 7.9552 7.9552 8.7623 8.7623 k = 0.3103 0.3103-0.0000 ( 2077 PWs) bands (ev): -15.0851 -15.0851 -13.7518 -13.7518 -3.6981 -3.6981 -3.3818 -3.3818 -2.5690 -2.5690 -2.0249 -2.0249 -1.9052 -1.9052 -1.6102 -1.6102 7.9105 7.9105 8.8026 8.8026 k = 0.3017 0.3017-0.0000 ( 2077 PWs) bands (ev): -15.0925 -15.0925 -13.7516 -13.7516 -3.6750 -3.6750 -3.3358 -3.3358 -2.5836 -2.5836 -2.0513 -2.0513 -1.8964 -1.8964 -1.6085 -1.6085 7.8606 7.8606 8.8393 8.8393 k = 0.2931 0.2931-0.0000 ( 2077 PWs) bands (ev): -15.1003 -15.1003 -13.7512 -13.7512 -3.6514 -3.6514 -3.2895 -3.2895 -2.5987 -2.5987 -2.0769 -2.0769 -1.8870 -1.8870 -1.6069 -1.6069 7.8059 7.8059 8.8712 8.8712 k = 0.2845 0.2845-0.0000 ( 2073 PWs) bands (ev): -15.1084 -15.1084 -13.7504 -13.7504 -3.6273 -3.6273 -3.2432 -3.2432 -2.6143 -2.6143 -2.1014 -2.1014 -1.8770 -1.8770 -1.6051 -1.6051 7.7470 7.7470 8.8971 8.8971 k = 0.2759 0.2759-0.0000 ( 2081 PWs) bands (ev): -15.1167 -15.1167 -13.7494 -13.7494 -3.6028 -3.6028 -3.1972 -3.1972 -2.6302 -2.6302 -2.1247 -2.1247 -1.8665 -1.8665 -1.6034 -1.6034 7.6840 7.6840 8.9158 8.9158 k = 0.2672 0.2672-0.0000 ( 2075 PWs) bands (ev): -15.1252 -15.1252 -13.7481 -13.7481 -3.5778 -3.5778 -3.1520 -3.1520 -2.6465 -2.6465 -2.1461 -2.1461 -1.8554 -1.8554 -1.6016 -1.6016 7.6176 7.6176 8.9269 8.9269 k = 0.2586 0.2586-0.0000 ( 2079 PWs) bands (ev): -15.1340 -15.1340 -13.7465 -13.7465 -3.5525 -3.5525 -3.1081 -3.1081 -2.6629 -2.6629 -2.1654 -2.1654 -1.8439 -1.8439 -1.5999 -1.5999 7.5480 7.5480 8.9299 8.9299 k = 0.2500 0.2500-0.0000 ( 2079 PWs) bands (ev): -15.1429 -15.1429 -13.7447 -13.7447 -3.5270 -3.5270 -3.0662 -3.0662 -2.6795 -2.6795 -2.1819 -2.1819 -1.8320 -1.8320 -1.5981 -1.5981 7.4756 7.4756 8.9251 8.9251 k = 0.2414 0.2414-0.0000 ( 2075 PWs) bands (ev): -15.1519 -15.1519 -13.7426 -13.7426 -3.5012 -3.5012 -3.0269 -3.0269 -2.6960 -2.6960 -2.1950 -2.1950 -1.8198 -1.8198 -1.5963 -1.5963 7.4009 7.4009 8.9129 8.9129 k = 0.2328 0.2328-0.0000 ( 2075 PWs) bands (ev): -15.1611 -15.1611 -13.7402 -13.7402 -3.4754 -3.4754 -2.9910 -2.9910 -2.7124 -2.7124 -2.2041 -2.2041 -1.8073 -1.8073 -1.5945 -1.5945 7.3242 7.3242 8.8938 8.8938 k = 0.2241 0.2241-0.0000 ( 2085 PWs) bands (ev): -15.1703 -15.1703 -13.7377 -13.7377 -3.4495 -3.4495 -2.9593 -2.9593 -2.7285 -2.7285 -2.2085 -2.2085 -1.7947 -1.7947 -1.5927 -1.5927 7.2459 7.2459 8.8688 8.8688 k = 0.2155 0.2155-0.0000 ( 2081 PWs) bands (ev): -15.1795 -15.1795 -13.7349 -13.7349 -3.4236 -3.4236 -2.9327 -2.9327 -2.7441 -2.7441 -2.2075 -2.2075 -1.7819 -1.7819 -1.5909 -1.5909 7.1664 7.1664 8.8388 8.8388 k = 0.2069 0.2069-0.0000 ( 2077 PWs) bands (ev): -15.1888 -15.1888 -13.7319 -13.7319 -3.3978 -3.3978 -2.9117 -2.9117 -2.7592 -2.7592 -2.2007 -2.2007 -1.7691 -1.7691 -1.5891 -1.5891 7.0861 7.0861 8.8047 8.8047 k = 0.1983 0.1983-0.0000 ( 2077 PWs) bands (ev): -15.1980 -15.1980 -13.7288 -13.7288 -3.3723 -3.3723 -2.8967 -2.8967 -2.7735 -2.7735 -2.1879 -2.1879 -1.7563 -1.7563 -1.5873 -1.5873 7.0054 7.0054 8.7674 8.7674 k = 0.1897 0.1897-0.0000 ( 2077 PWs) bands (ev): -15.2072 -15.2072 -13.7255 -13.7255 -3.3471 -3.3471 -2.8879 -2.8879 -2.7869 -2.7869 -2.1693 -2.1693 -1.7435 -1.7435 -1.5856 -1.5856 6.9247 6.9247 8.7276 8.7276 k = 0.1810 0.1810-0.0000 ( 2075 PWs) bands (ev): -15.2162 -15.2162 -13.7222 -13.7222 -3.3222 -3.3222 -2.8847 -2.8847 -2.7993 -2.7993 -2.1452 -2.1452 -1.7308 -1.7308 -1.5838 -1.5838 6.8443 6.8443 8.6862 8.6862 k = 0.1724 0.1724-0.0000 ( 2075 PWs) bands (ev): -15.2251 -15.2251 -13.7187 -13.7187 -3.2978 -3.2978 -2.8863 -2.8863 -2.8111 -2.8111 -2.1166 -2.1166 -1.7183 -1.7183 -1.5821 -1.5821 6.7646 6.7646 8.6438 8.6438 k = 0.1638 0.1638-0.0000 ( 2067 PWs) bands (ev): -15.2338 -15.2338 -13.7152 -13.7152 -3.2740 -3.2740 -2.8916 -2.8916 -2.8224 -2.8224 -2.0841 -2.0841 -1.7061 -1.7061 -1.5803 -1.5803 6.6860 6.6860 8.6010 8.6010 k = 0.1552 0.1552-0.0000 ( 2067 PWs) bands (ev): -15.2423 -15.2423 -13.7116 -13.7116 -3.2508 -3.2508 -2.8995 -2.8995 -2.8337 -2.8337 -2.0488 -2.0488 -1.6941 -1.6941 -1.5786 -1.5786 6.6088 6.6088 8.5582 8.5582 k = 0.1466 0.1466-0.0000 ( 2063 PWs) bands (ev): -15.2506 -15.2506 -13.7081 -13.7081 -3.2285 -3.2285 -2.9089 -2.9089 -2.8451 -2.8451 -2.0114 -2.0114 -1.6825 -1.6825 -1.5769 -1.5769 6.5334 6.5334 8.5160 8.5160 k = 0.1379 0.1379-0.0000 ( 2059 PWs) bands (ev): -15.2585 -15.2585 -13.7046 -13.7046 -3.2070 -3.2070 -2.9190 -2.9190 -2.8567 -2.8567 -1.9729 -1.9729 -1.6712 -1.6712 -1.5751 -1.5751 6.4601 6.4601 8.4746 8.4746 k = 0.1293 0.1293-0.0000 ( 2059 PWs) bands (ev): -15.2662 -15.2662 -13.7011 -13.7011 -3.1865 -3.1865 -2.9293 -2.9293 -2.8685 -2.8685 -1.9340 -1.9340 -1.6605 -1.6605 -1.5734 -1.5734 6.3892 6.3892 8.4345 8.4345 k = 0.1207 0.1207-0.0000 ( 2057 PWs) bands (ev): -15.2735 -15.2735 -13.6977 -13.6977 -3.1672 -3.1672 -2.9394 -2.9394 -2.8803 -2.8803 -1.8951 -1.8951 -1.6502 -1.6502 -1.5716 -1.5716 6.3212 6.3212 8.3959 8.3959 k = 0.1121 0.1121-0.0000 ( 2061 PWs) bands (ev): -15.2804 -15.2804 -13.6944 -13.6944 -3.1491 -3.1491 -2.9490 -2.9490 -2.8919 -2.8919 -1.8571 -1.8571 -1.6404 -1.6404 -1.5698 -1.5698 6.2562 6.2562 8.3591 8.3591 k = 0.1034 0.1034-0.0000 ( 2055 PWs) bands (ev): -15.2869 -15.2869 -13.6913 -13.6913 -3.1325 -3.1325 -2.9579 -2.9579 -2.9032 -2.9032 -1.8202 -1.8202 -1.6312 -1.6312 -1.5680 -1.5680 6.1946 6.1946 8.3242 8.3242 k = 0.0948 0.0948-0.0000 ( 2055 PWs) bands (ev): -15.2931 -15.2931 -13.6883 -13.6883 -3.1175 -3.1175 -2.9658 -2.9658 -2.9140 -2.9140 -1.7850 -1.7850 -1.6226 -1.6226 -1.5661 -1.5661 6.1367 6.1367 8.2916 8.2916 k = 0.0862 0.0862-0.0000 ( 2067 PWs) bands (ev): -15.2987 -15.2987 -13.6855 -13.6855 -3.1044 -3.1044 -2.9725 -2.9725 -2.9241 -2.9241 -1.7521 -1.7521 -1.6145 -1.6145 -1.5641 -1.5641 6.0828 6.0828 8.2613 8.2613 k = 0.0776 0.0776-0.0000 ( 2069 PWs) bands (ev): -15.3039 -15.3039 -13.6829 -13.6829 -3.0934 -3.0934 -2.9777 -2.9777 -2.9336 -2.9336 -1.7217 -1.7217 -1.6068 -1.6068 -1.5621 -1.5621 6.0331 6.0331 8.2335 8.2335 k = 0.0690 0.0690-0.0000 ( 2083 PWs) bands (ev): -15.3086 -15.3086 -13.6805 -13.6805 -3.0846 -3.0846 -2.9813 -2.9813 -2.9422 -2.9422 -1.6944 -1.6944 -1.5994 -1.5994 -1.5600 -1.5600 5.9879 5.9879 8.2083 8.2083 k = 0.0603 0.0603-0.0000 ( 2083 PWs) bands (ev): -15.3128 -15.3128 -13.6783 -13.6783 -3.0781 -3.0781 -2.9832 -2.9832 -2.9500 -2.9500 -1.6706 -1.6706 -1.5920 -1.5920 -1.5580 -1.5580 5.9475 5.9475 8.1859 8.1859 k = 0.0517 0.0517-0.0000 ( 2087 PWs) bands (ev): -15.3165 -15.3165 -13.6764 -13.6764 -3.0738 -3.0738 -2.9835 -2.9835 -2.9568 -2.9568 -1.6510 -1.6510 -1.5844 -1.5844 -1.5559 -1.5559 5.9119 5.9119 8.1663 8.1663 k = 0.0431 0.0431-0.0000 ( 2091 PWs) bands (ev): -15.3196 -15.3196 -13.6748 -13.6748 -3.0714 -3.0714 -2.9825 -2.9825 -2.9626 -2.9626 -1.6357 -1.6357 -1.5764 -1.5764 -1.5541 -1.5541 5.8816 5.8816 8.1495 8.1495 k = 0.0345 0.0345-0.0000 ( 2099 PWs) bands (ev): -15.3221 -15.3221 -13.6734 -13.6734 -3.0702 -3.0702 -2.9809 -2.9809 -2.9674 -2.9674 -1.6248 -1.6248 -1.5682 -1.5682 -1.5524 -1.5524 5.8564 5.8564 8.1358 8.1358 k = 0.0259 0.0259-0.0000 ( 2103 PWs) bands (ev): -15.3242 -15.3242 -13.6724 -13.6724 -3.0699 -3.0699 -2.9791 -2.9791 -2.9712 -2.9712 -1.6175 -1.6175 -1.5605 -1.5605 -1.5509 -1.5509 5.8368 5.8368 8.1250 8.1250 k = 0.0172 0.0172-0.0000 ( 2103 PWs) bands (ev): -15.3256 -15.3256 -13.6716 -13.6716 -3.0699 -3.0699 -2.9775 -2.9775 -2.9739 -2.9739 -1.6130 -1.6130 -1.5543 -1.5543 -1.5499 -1.5499 5.8226 5.8226 8.1173 8.1173 k = 0.0086 0.0086-0.0000 ( 2103 PWs) bands (ev): -15.3265 -15.3265 -13.6711 -13.6711 -3.0701 -3.0701 -2.9764 -2.9764 -2.9755 -2.9755 -1.6105 -1.6105 -1.5504 -1.5504 -1.5492 -1.5492 5.8141 5.8141 8.1126 8.1126 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -15.3267 -15.3267 -13.6710 -13.6710 -3.0701 -3.0701 -2.9761 -2.9761 -2.9761 -2.9761 -1.6097 -1.6097 -1.5490 -1.5490 -1.5490 -1.5490 5.8113 5.8113 8.1111 8.1111 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -15.3267 -15.3267 -13.6710 -13.6710 -3.0701 -3.0701 -2.9761 -2.9761 -2.9761 -2.9761 -1.6097 -1.6097 -1.5490 -1.5490 -1.5490 -1.5490 5.8113 5.8113 8.1111 8.1111 k = 0.0070 0.0070 0.0070 ( 2103 PWs) bands (ev): -15.3265 -15.3265 -13.6711 -13.6711 -3.0701 -3.0701 -2.9764 -2.9764 -2.9755 -2.9755 -1.6105 -1.6105 -1.5504 -1.5504 -1.5492 -1.5492 5.8141 5.8141 8.1130 8.1130 k = 0.0141 0.0141 0.0141 ( 2103 PWs) bands (ev): -15.3256 -15.3256 -13.6716 -13.6716 -3.0699 -3.0699 -2.9776 -2.9776 -2.9737 -2.9737 -1.6130 -1.6130 -1.5545 -1.5545 -1.5497 -1.5497 5.8227 5.8227 8.1186 8.1187 k = 0.0211 0.0211 0.0211 ( 2103 PWs) bands (ev): -15.3241 -15.3241 -13.6724 -13.6724 -3.0699 -3.0699 -2.9796 -2.9796 -2.9707 -2.9707 -1.6177 -1.6177 -1.5607 -1.5607 -1.5505 -1.5505 5.8368 5.8368 8.1280 8.1281 k = 0.0282 0.0282 0.0282 ( 2103 PWs) bands (ev): -15.3221 -15.3221 -13.6734 -13.6734 -3.0702 -3.0702 -2.9824 -2.9824 -2.9661 -2.9661 -1.6255 -1.6255 -1.5682 -1.5682 -1.5518 -1.5518 5.8565 5.8565 8.1412 8.1413 k = 0.0352 0.0352 0.0352 ( 2091 PWs) bands (ev): -15.3196 -15.3196 -13.6748 -13.6748 -3.0710 -3.0710 -2.9859 -2.9859 -2.9598 -2.9598 -1.6373 -1.6373 -1.5756 -1.5756 -1.5533 -1.5533 5.8817 5.8817 8.1581 8.1582 k = 0.0423 0.0423 0.0423 ( 2085 PWs) bands (ev): -15.3164 -15.3164 -13.6764 -13.6764 -3.0726 -3.0726 -2.9901 -2.9901 -2.9516 -2.9516 -1.6538 -1.6538 -1.5823 -1.5823 -1.5552 -1.5552 5.9121 5.9121 8.1782 8.1785 k = 0.0493 0.0493 0.0493 ( 2079 PWs) bands (ev): -15.3128 -15.3128 -13.6783 -13.6783 -3.0750 -3.0750 -2.9950 -2.9950 -2.9416 -2.9416 -1.6750 -1.6750 -1.5880 -1.5880 -1.5575 -1.5575 5.9478 5.9478 8.2022 8.2028 k = 0.0563 0.0563 0.0563 ( 2079 PWs) bands (ev): -15.3086 -15.3086 -13.6804 -13.6804 -3.0785 -3.0785 -3.0007 -3.0007 -2.9297 -2.9297 -1.7003 -1.7003 -1.5931 -1.5931 -1.5602 -1.5602 5.9884 5.9884 8.2297 8.2302 k = 0.0634 0.0634 0.0634 ( 2073 PWs) bands (ev): -15.3039 -15.3039 -13.6827 -13.6827 -3.0829 -3.0829 -3.0070 -3.0070 -2.9160 -2.9160 -1.7291 -1.7291 -1.5977 -1.5977 -1.5633 -1.5633 6.0338 6.0338 8.2608 8.2612 k = 0.0704 0.0704 0.0704 ( 2067 PWs) bands (ev): -15.2987 -15.2987 -13.6853 -13.6853 -3.0882 -3.0882 -3.0139 -3.0139 -2.9008 -2.9008 -1.7608 -1.7608 -1.6023 -1.6023 -1.5667 -1.5667 6.0838 6.0838 8.2952 8.2962 k = 0.0775 0.0775 0.0775 ( 2061 PWs) bands (ev): -15.2930 -15.2930 -13.6880 -13.6880 -3.0943 -3.0943 -3.0214 -3.0214 -2.8843 -2.8843 -1.7949 -1.7949 -1.6069 -1.6069 -1.5706 -1.5706 6.1382 6.1382 8.3331 8.3341 k = 0.0845 0.0845 0.0845 ( 2064 PWs) bands (ev): -15.2868 -15.2868 -13.6909 -13.6909 -3.1013 -3.1013 -3.0295 -3.0295 -2.8669 -2.8669 -1.8309 -1.8309 -1.6118 -1.6118 -1.5748 -1.5748 6.1968 6.1968 8.3733 8.3737 k = 0.0915 0.0915 0.0915 ( 2070 PWs) bands (ev): -15.2803 -15.2803 -13.6939 -13.6939 -3.1089 -3.1089 -3.0380 -3.0380 -2.8489 -2.8489 -1.8681 -1.8681 -1.6169 -1.6169 -1.5795 -1.5795 6.2593 6.2593 8.4171 8.4171 k = 0.0986 0.0986 0.0986 ( 2070 PWs) bands (ev): -15.2733 -15.2733 -13.6970 -13.6970 -3.1171 -3.1171 -3.0471 -3.0471 -2.8307 -2.8307 -1.9060 -1.9060 -1.6223 -1.6223 -1.5847 -1.5847 6.3255 6.3255 8.4638 8.4652 k = 0.1056 0.1056 0.1056 ( 2076 PWs) bands (ev): -15.2659 -15.2659 -13.7002 -13.7002 -3.1259 -3.1259 -3.0565 -3.0565 -2.8130 -2.8130 -1.9438 -1.9438 -1.6281 -1.6281 -1.5903 -1.5903 6.3952 6.3952 8.5134 8.5145 k = 0.1127 0.1127 0.1127 ( 2076 PWs) bands (ev): -15.2582 -15.2582 -13.7035 -13.7035 -3.1352 -3.1352 -3.0663 -3.0663 -2.7964 -2.7964 -1.9807 -1.9807 -1.6343 -1.6343 -1.5963 -1.5963 6.4681 6.4681 8.5656 8.5684 k = 0.1197 0.1197 0.1197 ( 2073 PWs) bands (ev): -15.2501 -15.2501 -13.7067 -13.7067 -3.1448 -3.1448 -3.0764 -3.0764 -2.7816 -2.7816 -2.0159 -2.0159 -1.6409 -1.6409 -1.6029 -1.6029 6.5441 6.5441 8.6205 8.6240 k = 0.1268 0.1268 0.1268 ( 2073 PWs) bands (ev): -15.2418 -15.2418 -13.7099 -13.7099 -3.1548 -3.1548 -3.0868 -3.0868 -2.7696 -2.7696 -2.0482 -2.0482 -1.6480 -1.6480 -1.6099 -1.6099 6.6228 6.6228 8.6774 8.6774 k = 0.1338 0.1338 0.1338 ( 2085 PWs) bands (ev): -15.2332 -15.2332 -13.7131 -13.7131 -3.1651 -3.1651 -3.0974 -3.0974 -2.7615 -2.7615 -2.0766 -2.0766 -1.6555 -1.6555 -1.6175 -1.6175 6.7042 6.7042 8.7367 8.7367 k = 0.1408 0.1408 0.1408 ( 2088 PWs) bands (ev): -15.2243 -15.2243 -13.7162 -13.7162 -3.1757 -3.1757 -3.1082 -3.1082 -2.7583 -2.7583 -2.0998 -2.0998 -1.6636 -1.6636 -1.6256 -1.6256 6.7879 6.7879 8.7980 8.7980 k = 0.1479 0.1479 0.1479 ( 2088 PWs) bands (ev): -15.2152 -15.2152 -13.7192 -13.7192 -3.1864 -3.1864 -3.1190 -3.1190 -2.7609 -2.7609 -2.1169 -2.1169 -1.6721 -1.6721 -1.6342 -1.6342 6.8737 6.8737 8.8614 8.8666 k = 0.1549 0.1549 0.1549 ( 2088 PWs) bands (ev): -15.2059 -15.2059 -13.7221 -13.7221 -3.1972 -3.1972 -3.1300 -3.1300 -2.7700 -2.7700 -2.1272 -2.1272 -1.6811 -1.6811 -1.6433 -1.6433 6.9615 6.9615 8.9258 8.9258 k = 0.1620 0.1620 0.1620 ( 2076 PWs) bands (ev): -15.1965 -15.1965 -13.7248 -13.7248 -3.2080 -3.2080 -3.1409 -3.1409 -2.7857 -2.7857 -2.1305 -2.1305 -1.6907 -1.6907 -1.6530 -1.6530 7.0511 7.0511 8.9919 8.9919 k = 0.1690 0.1690 0.1690 ( 2076 PWs) bands (ev): -15.1870 -15.1870 -13.7274 -13.7274 -3.2190 -3.2190 -3.1518 -3.1518 -2.8076 -2.8076 -2.1271 -2.1271 -1.7008 -1.7008 -1.6633 -1.6633 7.1421 7.1421 9.0591 9.0591 k = 0.1761 0.1761 0.1761 ( 2082 PWs) bands (ev): -15.1774 -15.1774 -13.7297 -13.7297 -3.2299 -3.2299 -3.1626 -3.1626 -2.8349 -2.8349 -2.1179 -2.1179 -1.7115 -1.7115 -1.6742 -1.6742 7.2345 7.2345 9.1271 9.1271 k = 0.1831 0.1831 0.1831 ( 2082 PWs) bands (ev): -15.1677 -15.1677 -13.7319 -13.7319 -3.2407 -3.2407 -3.1732 -3.1732 -2.8667 -2.8667 -2.1037 -2.1037 -1.7228 -1.7228 -1.6856 -1.6856 7.3280 7.3280 9.1956 9.1956 k = 0.1901 0.1901 0.1901 ( 2082 PWs) bands (ev): -15.1580 -15.1580 -13.7337 -13.7337 -3.2514 -3.2514 -3.1837 -3.1837 -2.9017 -2.9017 -2.0858 -2.0858 -1.7346 -1.7346 -1.6977 -1.6977 7.4224 7.4224 9.2643 9.2643 k = 0.1972 0.1972 0.1972 ( 2085 PWs) bands (ev): -15.1483 -15.1483 -13.7353 -13.7353 -3.2620 -3.2620 -3.1940 -3.1940 -2.9391 -2.9391 -2.0650 -2.0650 -1.7470 -1.7470 -1.7103 -1.7103 7.5175 7.5175 9.3328 9.3328 k = 0.2042 0.2042 0.2042 ( 2079 PWs) bands (ev): -15.1387 -15.1387 -13.7367 -13.7367 -3.2724 -3.2724 -3.2039 -3.2039 -2.9781 -2.9781 -2.0423 -2.0423 -1.7599 -1.7599 -1.7236 -1.7236 7.6129 7.6129 9.4005 9.4005 k = 0.2113 0.2113 0.2113 ( 2079 PWs) bands (ev): -15.1291 -15.1291 -13.7377 -13.7377 -3.2827 -3.2827 -3.2136 -3.2136 -3.0177 -3.0177 -2.0184 -2.0184 -1.7735 -1.7735 -1.7374 -1.7374 7.7084 7.7084 9.4670 9.4670 k = 0.2183 0.2183 0.2183 ( 2082 PWs) bands (ev): -15.1196 -15.1196 -13.7385 -13.7385 -3.2928 -3.2928 -3.2229 -3.2229 -3.0575 -3.0575 -1.9939 -1.9939 -1.7876 -1.7876 -1.7519 -1.7519 7.8038 7.8038 9.5314 9.5314 k = 0.2254 0.2254 0.2254 ( 2082 PWs) bands (ev): -15.1102 -15.1102 -13.7390 -13.7390 -3.3028 -3.3028 -3.2318 -3.2318 -3.0968 -3.0968 -1.9695 -1.9695 -1.8023 -1.8023 -1.7670 -1.7670 7.8986 7.8986 9.5931 9.5931 k = 0.2324 0.2324 0.2324 ( 2076 PWs) bands (ev): -15.1009 -15.1009 -13.7391 -13.7391 -3.3127 -3.3127 -3.2402 -3.2402 -3.1351 -3.1351 -1.9455 -1.9455 -1.8175 -1.8175 -1.7827 -1.7827 7.9924 7.9924 9.6509 9.6509 k = 0.2394 0.2394 0.2394 ( 2076 PWs) bands (ev): -15.0918 -15.0918 -13.7390 -13.7390 -3.3227 -3.3227 -3.2482 -3.2482 -3.1720 -3.1720 -1.9226 -1.9226 -1.8332 -1.8332 -1.7989 -1.7989 8.0849 8.0849 9.7038 9.7038 k = 0.2465 0.2465 0.2465 ( 2076 PWs) bands (ev): -15.0828 -15.0828 -13.7386 -13.7386 -3.3331 -3.3331 -3.2557 -3.2557 -3.2068 -3.2068 -1.9013 -1.9013 -1.8490 -1.8490 -1.8158 -1.8158 8.1754 8.1754 9.7504 9.7504 k = 0.2535 0.2535 0.2535 ( 2076 PWs) bands (ev): -15.0741 -15.0741 -13.7379 -13.7379 -3.3442 -3.3442 -3.2626 -3.2626 -3.2388 -3.2388 -1.8840 -1.8840 -1.8629 -1.8629 -1.8332 -1.8332 8.2635 8.2635 9.7892 9.7892 k = 0.2606 0.2606 0.2606 ( 2076 PWs) bands (ev): -15.0655 -15.0655 -13.7369 -13.7369 -3.3569 -3.3569 -3.2690 -3.2690 -3.2671 -3.2671 -1.8880 -1.8880 -1.8579 -1.8579 -1.8512 -1.8512 8.3484 8.3484 9.8189 9.8189 k = 0.2676 0.2676 0.2676 ( 2076 PWs) bands (ev): -15.0572 -15.0572 -13.7357 -13.7357 -3.3719 -3.3719 -3.2906 -3.2906 -3.2748 -3.2748 -1.9045 -1.9045 -1.8697 -1.8697 -1.8429 -1.8429 8.4295 8.4295 9.8386 9.8387 k = 0.2746 0.2746 0.2746 ( 2076 PWs) bands (ev): -15.0490 -15.0490 -13.7342 -13.7342 -3.3897 -3.3897 -3.3088 -3.3088 -3.2801 -3.2801 -1.9226 -1.9226 -1.8887 -1.8887 -1.8291 -1.8291 8.5060 8.5060 9.8479 9.8480 k = 0.2817 0.2817 0.2817 ( 2082 PWs) bands (ev): -15.0411 -15.0411 -13.7324 -13.7324 -3.4096 -3.4096 -3.3221 -3.3221 -3.2847 -3.2847 -1.9415 -1.9415 -1.9082 -1.9082 -1.8176 -1.8176 8.5771 8.5771 9.8471 9.8471 k = 0.2887 0.2887 0.2887 ( 2082 PWs) bands (ev): -15.0335 -15.0335 -13.7305 -13.7305 -3.4302 -3.4302 -3.3318 -3.3318 -3.2886 -3.2886 -1.9608 -1.9608 -1.9282 -1.9282 -1.8087 -1.8087 8.6422 8.6422 9.8373 9.8373 k = 0.2958 0.2958 0.2958 ( 2082 PWs) bands (ev): -15.0261 -15.0261 -13.7284 -13.7284 -3.4503 -3.4503 -3.3389 -3.3389 -3.2919 -3.2919 -1.9806 -1.9806 -1.9486 -1.9486 -1.8025 -1.8025 8.7007 8.7007 9.8200 9.8200 k = 0.3028 0.3028 0.3028 ( 2094 PWs) bands (ev): -15.0189 -15.0189 -13.7261 -13.7261 -3.4692 -3.4692 -3.3443 -3.3443 -3.2946 -3.2946 -2.0008 -2.0008 -1.9694 -1.9694 -1.7992 -1.7992 8.7524 8.7524 9.7969 9.7970 k = 0.3099 0.3099 0.3099 ( 2094 PWs) bands (ev): -15.0120 -15.0120 -13.7236 -13.7236 -3.4862 -3.4862 -3.3483 -3.3483 -3.2966 -3.2966 -2.0214 -2.0214 -1.9905 -1.9905 -1.7988 -1.7988 8.7971 8.7971 9.7694 9.7694 k = 0.3169 0.3169 0.3169 ( 2094 PWs) bands (ev): -15.0053 -15.0053 -13.7211 -13.7211 -3.5012 -3.5012 -3.3511 -3.3511 -3.2979 -3.2979 -2.0422 -2.0422 -2.0120 -2.0120 -1.8015 -1.8015 8.8353 8.8353 9.7389 9.7390 k = 0.3239 0.3239 0.3239 ( 2094 PWs) bands (ev): -14.9989 -14.9989 -13.7184 -13.7184 -3.5139 -3.5139 -3.3530 -3.3530 -3.2986 -3.2986 -2.0633 -2.0633 -2.0337 -2.0337 -1.8073 -1.8073 8.8675 8.8675 9.7065 9.7066 k = 0.3310 0.3310 0.3310 ( 2100 PWs) bands (ev): -14.9928 -14.9928 -13.7157 -13.7157 -3.5242 -3.5242 -3.3540 -3.3540 -3.2986 -3.2986 -2.0845 -2.0845 -2.0556 -2.0556 -1.8162 -1.8162 8.8944 8.8944 9.6731 9.6731 k = 0.3380 0.3380 0.3380 ( 2094 PWs) bands (ev): -14.9869 -14.9869 -13.7129 -13.7129 -3.5320 -3.5320 -3.3542 -3.3542 -3.2980 -3.2980 -2.1059 -2.1059 -2.0776 -2.0776 -1.8282 -1.8282 8.9172 8.9172 9.6393 9.6393 k = 0.3451 0.3451 0.3451 ( 2094 PWs) bands (ev): -14.9812 -14.9812 -13.7101 -13.7101 -3.5373 -3.5373 -3.3537 -3.3537 -3.2967 -3.2967 -2.1274 -2.1274 -2.0998 -2.0998 -1.8431 -1.8431 8.9368 8.9368 9.6057 9.6057 k = 0.3521 0.3521 0.3521 ( 2088 PWs) bands (ev): -14.9758 -14.9758 -13.7073 -13.7073 -3.5401 -3.5401 -3.3524 -3.3524 -3.2949 -3.2949 -2.1489 -2.1489 -2.1220 -2.1220 -1.8610 -1.8610 8.9540 8.9540 9.5726 9.5727 k = 0.3592 0.3592 0.3592 ( 2088 PWs) bands (ev): -14.9707 -14.9707 -13.7045 -13.7045 -3.5404 -3.5404 -3.3504 -3.3504 -3.2924 -3.2924 -2.1703 -2.1703 -2.1442 -2.1442 -1.8817 -1.8817 8.9697 8.9697 9.5404 9.5406 k = 0.3662 0.3662 0.3662 ( 2088 PWs) bands (ev): -14.9658 -14.9658 -13.7018 -13.7018 -3.5382 -3.5382 -3.3478 -3.3478 -3.2895 -3.2895 -2.1916 -2.1916 -2.1662 -2.1662 -1.9051 -1.9051 8.9845 8.9845 9.5092 9.5092 k = 0.3732 0.3732 0.3732 ( 2100 PWs) bands (ev): -14.9611 -14.9611 -13.6991 -13.6991 -3.5336 -3.5336 -3.3446 -3.3446 -3.2860 -3.2860 -2.2127 -2.2127 -2.1881 -2.1881 -1.9310 -1.9310 8.9989 8.9989 9.4792 9.4796 k = 0.3803 0.3803 0.3803 ( 2094 PWs) bands (ev): -14.9567 -14.9567 -13.6965 -13.6965 -3.5267 -3.5267 -3.3409 -3.3409 -3.2820 -3.2820 -2.2335 -2.2335 -2.2097 -2.2097 -1.9593 -1.9593 9.0133 9.0133 9.4507 9.4510 k = 0.3873 0.3873 0.3873 ( 2094 PWs) bands (ev): -14.9525 -14.9525 -13.6939 -13.6939 -3.5176 -3.5176 -3.3365 -3.3365 -3.2776 -3.2776 -2.2539 -2.2539 -2.2310 -2.2310 -1.9896 -1.9896 9.0280 9.0280 9.4236 9.4238 k = 0.3944 0.3944 0.3944 ( 2088 PWs) bands (ev): -14.9486 -14.9486 -13.6915 -13.6915 -3.5065 -3.5065 -3.3316 -3.3316 -3.2728 -3.2728 -2.2738 -2.2738 -2.2518 -2.2518 -2.0218 -2.0218 9.0430 9.0430 9.3981 9.3981 k = 0.4014 0.4014 0.4014 ( 2088 PWs) bands (ev): -14.9450 -14.9450 -13.6892 -13.6892 -3.4935 -3.4935 -3.3262 -3.3262 -3.2677 -3.2677 -2.2932 -2.2932 -2.2721 -2.2721 -2.0556 -2.0556 9.0584 9.0584 9.3742 9.3742 k = 0.4085 0.4085 0.4085 ( 2094 PWs) bands (ev): -14.9415 -14.9415 -13.6870 -13.6870 -3.4789 -3.4789 -3.3203 -3.3203 -3.2624 -3.2624 -2.3120 -2.3120 -2.2917 -2.2917 -2.0907 -2.0907 9.0741 9.0741 9.3519 9.3521 k = 0.4155 0.4155 0.4155 ( 2088 PWs) bands (ev): -14.9383 -14.9383 -13.6850 -13.6850 -3.4629 -3.4629 -3.3138 -3.3138 -3.2569 -3.2569 -2.3300 -2.3300 -2.3106 -2.3106 -2.1267 -2.1267 9.0899 9.0899 9.3312 9.3312 k = 0.4225 0.4225 0.4225 ( 2091 PWs) bands (ev): -14.9354 -14.9354 -13.6831 -13.6831 -3.4460 -3.4460 -3.3067 -3.3067 -3.2513 -3.2513 -2.3472 -2.3472 -2.3286 -2.3286 -2.1633 -2.1633 9.1058 9.1058 9.3122 9.3123 k = 0.4296 0.4296 0.4296 ( 2092 PWs) bands (ev): -14.9327 -14.9327 -13.6813 -13.6813 -3.4286 -3.4286 -3.2990 -3.2990 -3.2457 -3.2457 -2.3633 -2.3633 -2.3456 -2.3456 -2.2001 -2.2001 9.1215 9.1215 9.2949 9.2957 k = 0.4366 0.4366 0.4366 ( 2092 PWs) bands (ev): -14.9303 -14.9303 -13.6798 -13.6798 -3.4112 -3.4112 -3.2905 -3.2905 -3.2402 -3.2402 -2.3785 -2.3785 -2.3616 -2.3616 -2.2364 -2.2364 9.1367 9.1367 9.2792 9.2796 k = 0.4437 0.4437 0.4437 ( 2092 PWs) bands (ev): -14.9281 -14.9281 -13.6783 -13.6783 -3.3944 -3.3944 -3.2812 -3.2812 -3.2349 -3.2349 -2.3924 -2.3924 -2.3763 -2.3763 -2.2719 -2.2719 9.1512 9.1512 9.2652 9.2661 k = 0.4507 0.4507 0.4507 ( 2092 PWs) bands (ev): -14.9262 -14.9262 -13.6771 -13.6771 -3.3789 -3.3789 -3.2709 -3.2709 -3.2300 -3.2300 -2.4051 -2.4051 -2.3896 -2.3896 -2.3059 -2.3059 9.1648 9.1648 9.2529 9.2531 k = 0.4577 0.4577 0.4577 ( 2092 PWs) bands (ev): -14.9245 -14.9245 -13.6760 -13.6760 -3.3652 -3.3652 -3.2598 -3.2598 -3.2254 -3.2254 -2.4164 -2.4164 -2.4015 -2.4015 -2.3376 -2.3376 9.1771 9.1771 9.2423 9.2425 k = 0.4648 0.4648 0.4648 ( 2092 PWs) bands (ev): -14.9230 -14.9230 -13.6750 -13.6750 -3.3538 -3.3538 -3.2483 -3.2483 -3.2213 -3.2213 -2.4264 -2.4264 -2.4117 -2.4117 -2.3664 -2.3664 9.1880 9.1880 9.2333 9.2333 k = 0.4718 0.4718 0.4718 ( 2092 PWs) bands (ev): -14.9219 -14.9219 -13.6743 -13.6743 -3.3446 -3.3446 -3.2369 -3.2369 -3.2178 -3.2178 -2.4349 -2.4349 -2.4203 -2.4203 -2.3914 -2.3914 9.1971 9.1971 9.2260 9.2260 k = 0.4789 0.4789 0.4789 ( 2092 PWs) bands (ev): -14.9210 -14.9210 -13.6737 -13.6737 -3.3377 -3.3377 -3.2266 -3.2266 -3.2150 -3.2150 -2.4422 -2.4422 -2.4271 -2.4271 -2.4114 -2.4114 9.2043 9.2043 9.2205 9.2205 k = 0.4859 0.4859 0.4859 ( 2092 PWs) bands (ev): -14.9203 -14.9203 -13.6732 -13.6732 -3.3330 -3.3330 -3.2184 -3.2184 -3.2130 -3.2130 -2.4483 -2.4483 -2.4320 -2.4320 -2.4255 -2.4255 9.2092 9.2092 9.2169 9.2169 k = 0.4930 0.4930 0.4930 ( 2068 PWs) bands (ev): -14.9199 -14.9199 -13.6730 -13.6730 -3.3302 -3.3302 -3.2131 -3.2131 -3.2117 -3.2117 -2.4528 -2.4528 -2.4349 -2.4349 -2.4334 -2.4334 9.2110 9.2110 9.2161 9.2161 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -14.9198 -14.9198 -13.6729 -13.6729 -3.3292 -3.3292 -3.2112 -3.2112 -3.2112 -3.2112 -2.4545 -2.4545 -2.4357 -2.4357 -2.4357 -2.4357 9.2110 9.2110 9.2164 9.2164 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -14.9198 -14.9198 -13.6729 -13.6729 -3.3292 -3.3292 -3.2112 -3.2112 -3.2112 -3.2112 -2.4545 -2.4545 -2.4357 -2.4357 -2.4357 -2.4357 9.2110 9.2110 9.2164 9.2164 k = 0.4914 0.5000 0.4914 ( 2070 PWs) bands (ev): -14.9199 -14.9199 -13.6730 -13.6730 -3.3302 -3.3302 -3.2132 -3.2132 -3.2116 -3.2116 -2.4528 -2.4528 -2.4347 -2.4347 -2.4336 -2.4336 9.2108 9.2108 9.2159 9.2159 k = 0.4828 0.5000 0.4828 ( 2082 PWs) bands (ev): -14.9203 -14.9203 -13.6732 -13.6732 -3.3330 -3.3330 -3.2190 -3.2190 -3.2123 -3.2123 -2.4484 -2.4484 -2.4307 -2.4307 -2.4266 -2.4266 9.2081 9.2081 9.2165 9.2166 k = 0.4741 0.5000 0.4741 ( 2090 PWs) bands (ev): -14.9210 -14.9210 -13.6737 -13.6737 -3.3379 -3.3379 -3.2283 -3.2283 -3.2132 -3.2132 -2.4437 -2.4437 -2.4219 -2.4219 -2.4151 -2.4151 9.2017 9.2017 9.2190 9.2190 k = 0.4655 0.5000 0.4655 ( 2090 PWs) bands (ev): -14.9219 -14.9219 -13.6742 -13.6742 -3.3451 -3.3451 -3.2406 -3.2406 -3.2137 -3.2137 -2.4398 -2.4398 -2.4076 -2.4076 -2.3993 -2.3993 9.1923 9.1923 9.2226 9.2226 k = 0.4569 0.5000 0.4569 ( 2090 PWs) bands (ev): -14.9230 -14.9230 -13.6750 -13.6750 -3.3547 -3.3547 -3.2553 -3.2553 -3.2134 -3.2134 -2.4362 -2.4362 -2.3891 -2.3891 -2.3794 -2.3794 9.1803 9.1803 9.2273 9.2274 k = 0.4483 0.5000 0.4483 ( 2090 PWs) bands (ev): -14.9245 -14.9245 -13.6759 -13.6759 -3.3666 -3.3666 -3.2718 -3.2718 -3.2119 -3.2119 -2.4324 -2.4324 -2.3674 -2.3674 -2.3559 -2.3559 9.1660 9.1660 9.2330 9.2330 k = 0.4397 0.5000 0.4397 ( 2090 PWs) bands (ev): -14.9261 -14.9261 -13.6770 -13.6770 -3.3808 -3.3808 -3.2896 -3.2896 -3.2091 -3.2091 -2.4282 -2.4282 -2.3433 -2.3433 -2.3294 -2.3294 9.1496 9.1496 9.2398 9.2398 k = 0.4310 0.5000 0.4310 ( 2090 PWs) bands (ev): -14.9280 -14.9280 -13.6783 -13.6783 -3.3969 -3.3969 -3.3081 -3.3081 -3.2049 -3.2049 -2.4236 -2.4236 -2.3171 -2.3171 -2.3006 -2.3006 9.1314 9.1314 9.2476 9.2476 k = 0.4224 0.5000 0.4224 ( 2090 PWs) bands (ev): -14.9302 -14.9302 -13.6797 -13.6797 -3.4146 -3.4146 -3.3268 -3.3268 -3.1994 -3.1994 -2.4185 -2.4185 -2.2893 -2.2893 -2.2700 -2.2700 9.1115 9.1115 9.2566 9.2566 k = 0.4138 0.5000 0.4138 ( 2090 PWs) bands (ev): -14.9326 -14.9326 -13.6813 -13.6813 -3.4334 -3.4334 -3.3454 -3.3454 -3.1925 -3.1925 -2.4128 -2.4128 -2.2602 -2.2602 -2.2381 -2.2381 9.0903 9.0903 9.2667 9.2667 k = 0.4052 0.5000 0.4052 ( 2092 PWs) bands (ev): -14.9352 -14.9352 -13.6830 -13.6830 -3.4530 -3.4530 -3.3636 -3.3636 -3.1845 -3.1845 -2.4067 -2.4067 -2.2303 -2.2303 -2.2054 -2.2054 9.0681 9.0681 9.2780 9.2780 k = 0.3966 0.5000 0.3966 ( 2092 PWs) bands (ev): -14.9380 -14.9380 -13.6849 -13.6849 -3.4730 -3.4730 -3.3810 -3.3810 -3.1754 -3.1754 -2.4001 -2.4001 -2.1997 -2.1997 -2.1722 -2.1722 9.0452 9.0452 9.2904 9.2904 k = 0.3879 0.5000 0.3879 ( 2082 PWs) bands (ev): -14.9410 -14.9410 -13.6869 -13.6869 -3.4931 -3.4931 -3.3974 -3.3974 -3.1652 -3.1652 -2.3929 -2.3929 -2.1689 -2.1689 -2.1389 -2.1389 9.0218 9.0218 9.3041 9.3041 k = 0.3793 0.5000 0.3793 ( 2086 PWs) bands (ev): -14.9443 -14.9443 -13.6890 -13.6890 -3.5131 -3.5131 -3.4128 -3.4128 -3.1541 -3.1541 -2.3854 -2.3854 -2.1380 -2.1380 -2.1057 -2.1057 8.9983 8.9983 9.3190 9.3190 k = 0.3707 0.5000 0.3707 ( 2086 PWs) bands (ev): -14.9477 -14.9477 -13.6913 -13.6913 -3.5326 -3.5326 -3.4270 -3.4270 -3.1421 -3.1421 -2.3773 -2.3773 -2.1074 -2.1074 -2.0731 -2.0731 8.9750 8.9750 9.3352 9.3352 k = 0.3621 0.5000 0.3621 ( 2090 PWs) bands (ev): -14.9514 -14.9514 -13.6938 -13.6938 -3.5515 -3.5515 -3.4398 -3.4398 -3.1293 -3.1293 -2.3688 -2.3688 -2.0773 -2.0773 -2.0411 -2.0411 8.9521 8.9521 9.3527 9.3527 k = 0.3534 0.5000 0.3534 ( 2090 PWs) bands (ev): -14.9552 -14.9552 -13.6963 -13.6963 -3.5695 -3.5695 -3.4511 -3.4511 -3.1157 -3.1157 -2.3600 -2.3600 -2.0478 -2.0478 -2.0100 -2.0100 8.9299 8.9299 9.3716 9.3716 k = 0.3448 0.5000 0.3448 ( 2090 PWs) bands (ev): -14.9592 -14.9592 -13.6990 -13.6990 -3.5866 -3.5866 -3.4609 -3.4609 -3.1013 -3.1013 -2.3507 -2.3507 -2.0193 -2.0193 -1.9799 -1.9799 8.9088 8.9088 9.3919 9.3919 k = 0.3362 0.5000 0.3362 ( 2078 PWs) bands (ev): -14.9633 -14.9633 -13.7018 -13.7018 -3.6027 -3.6027 -3.4691 -3.4691 -3.0863 -3.0863 -2.3411 -2.3411 -1.9919 -1.9919 -1.9512 -1.9512 8.8889 8.8889 9.4136 9.4136 k = 0.3276 0.5000 0.3276 ( 2078 PWs) bands (ev): -14.9676 -14.9676 -13.7047 -13.7047 -3.6175 -3.6175 -3.4756 -3.4756 -3.0706 -3.0706 -2.3311 -2.3311 -1.9657 -1.9657 -1.9239 -1.9239 8.8705 8.8705 9.4368 9.4368 k = 0.3190 0.5000 0.3190 ( 2086 PWs) bands (ev): -14.9720 -14.9720 -13.7077 -13.7077 -3.6310 -3.6310 -3.4805 -3.4805 -3.0544 -3.0544 -2.3209 -2.3209 -1.9410 -1.9410 -1.8982 -1.8982 8.8538 8.8538 9.4615 9.4615 k = 0.3103 0.5000 0.3103 ( 2084 PWs) bands (ev): -14.9766 -14.9766 -13.7108 -13.7108 -3.6432 -3.6432 -3.4835 -3.4835 -3.0376 -3.0376 -2.3103 -2.3103 -1.9179 -1.9179 -1.8742 -1.8742 8.8391 8.8391 9.4879 9.4879 k = 0.3017 0.5000 0.3017 ( 2084 PWs) bands (ev): -14.9812 -14.9812 -13.7139 -13.7139 -3.6540 -3.6540 -3.4847 -3.4847 -3.0203 -3.0203 -2.2996 -2.2996 -1.8966 -1.8966 -1.8520 -1.8520 8.8264 8.8264 9.5158 9.5158 k = 0.2931 0.5000 0.2931 ( 2088 PWs) bands (ev): -14.9860 -14.9860 -13.7172 -13.7172 -3.6634 -3.6634 -3.4842 -3.4842 -3.0026 -3.0026 -2.2886 -2.2886 -1.8771 -1.8771 -1.8318 -1.8318 8.8160 8.8160 9.5454 9.5454 k = 0.2845 0.5000 0.2845 ( 2092 PWs) bands (ev): -14.9908 -14.9908 -13.7205 -13.7205 -3.6712 -3.6712 -3.4817 -3.4817 -2.9845 -2.9845 -2.2774 -2.2774 -1.8596 -1.8596 -1.8137 -1.8137 8.8080 8.8080 9.5767 9.5767 k = 0.2759 0.5000 0.2759 ( 2092 PWs) bands (ev): -14.9957 -14.9957 -13.7239 -13.7239 -3.6776 -3.6776 -3.4774 -3.4774 -2.9660 -2.9660 -2.2661 -2.2661 -1.8442 -1.8442 -1.7976 -1.7976 8.8024 8.8024 9.6098 9.6098 k = 0.2672 0.5000 0.2672 ( 2088 PWs) bands (ev): -15.0006 -15.0006 -13.7273 -13.7273 -3.6825 -3.6825 -3.4712 -3.4712 -2.9473 -2.9473 -2.2546 -2.2546 -1.8310 -1.8310 -1.7837 -1.7837 8.7995 8.7995 9.6446 9.6447 k = 0.2586 0.5000 0.2586 ( 2084 PWs) bands (ev): -15.0056 -15.0056 -13.7307 -13.7307 -3.6858 -3.6858 -3.4631 -3.4631 -2.9283 -2.9283 -2.2431 -2.2431 -1.8201 -1.8201 -1.7719 -1.7719 8.7991 8.7991 9.5787 9.5787 k = 0.2500 0.5000 0.2500 ( 2084 PWs) bands (ev): -15.0107 -15.0107 -13.7342 -13.7342 -3.6876 -3.6876 -3.4531 -3.4531 -2.9092 -2.9092 -2.2315 -2.2315 -1.8115 -1.8115 -1.7625 -1.7625 8.8015 8.8015 9.4921 9.4921 k = 0.2414 0.5000 0.2414 ( 2084 PWs) bands (ev): -15.0157 -15.0157 -13.7377 -13.7377 -3.6880 -3.6880 -3.4413 -3.4413 -2.8899 -2.8899 -2.2198 -2.2198 -1.8053 -1.8053 -1.7552 -1.7552 8.8065 8.8065 9.4036 9.4036 k = 0.2328 0.5000 0.2328 ( 2088 PWs) bands (ev): -15.0207 -15.0207 -13.7412 -13.7412 -3.6868 -3.6868 -3.4275 -3.4275 -2.8705 -2.8705 -2.2082 -2.2082 -1.8016 -1.8016 -1.7502 -1.7502 8.8142 8.8142 9.3150 9.3150 k = 0.2241 0.5000 0.2241 ( 2088 PWs) bands (ev): -15.0257 -15.0257 -13.7447 -13.7447 -3.6842 -3.6842 -3.4119 -3.4119 -2.8512 -2.8512 -2.1967 -2.1967 -1.8003 -1.8003 -1.7474 -1.7474 8.8245 8.8245 9.2272 9.2272 k = 0.2155 0.5000 0.2155 ( 2096 PWs) bands (ev): -15.0307 -15.0307 -13.7482 -13.7482 -3.6803 -3.6803 -3.3945 -3.3945 -2.8319 -2.8319 -2.1852 -2.1852 -1.8016 -1.8016 -1.7468 -1.7468 8.8374 8.8374 9.1411 9.1411 k = 0.2069 0.5000 0.2069 ( 2088 PWs) bands (ev): -15.0356 -15.0356 -13.7517 -13.7517 -3.6749 -3.6749 -3.3753 -3.3753 -2.8127 -2.8127 -2.1738 -2.1738 -1.8054 -1.8054 -1.7482 -1.7482 8.8528 8.8528 9.0572 9.0572 k = 0.1983 0.5000 0.1983 ( 2084 PWs) bands (ev): -15.0405 -15.0405 -13.7551 -13.7551 -3.6683 -3.6683 -3.3542 -3.3542 -2.7937 -2.7937 -2.1626 -2.1626 -1.8117 -1.8117 -1.7517 -1.7517 8.8704 8.8704 8.9758 8.9758 k = 0.1897 0.5000 0.1897 ( 2084 PWs) bands (ev): -15.0452 -15.0452 -13.7585 -13.7585 -3.6604 -3.6604 -3.3315 -3.3315 -2.7749 -2.7749 -2.1516 -2.1516 -1.8206 -1.8206 -1.7571 -1.7571 8.8883 8.8883 8.8992 8.8992 k = 0.1810 0.5000 0.1810 ( 2084 PWs) bands (ev): -15.0499 -15.0499 -13.7618 -13.7618 -3.6514 -3.6514 -3.3070 -3.3070 -2.7564 -2.7564 -2.1408 -2.1408 -1.8319 -1.8319 -1.7643 -1.7643 8.8213 8.8213 8.9127 8.9127 k = 0.1724 0.5000 0.1724 ( 2084 PWs) bands (ev): -15.0545 -15.0545 -13.7651 -13.7651 -3.6413 -3.6413 -3.2809 -3.2809 -2.7382 -2.7382 -2.1302 -2.1302 -1.8457 -1.8457 -1.7732 -1.7732 8.7489 8.7489 8.9364 8.9364 k = 0.1638 0.5000 0.1638 ( 2084 PWs) bands (ev): -15.0589 -15.0589 -13.7683 -13.7683 -3.6303 -3.6303 -3.2532 -3.2532 -2.7205 -2.7205 -2.1200 -2.1200 -1.8619 -1.8619 -1.7837 -1.7837 8.6798 8.6798 8.9619 8.9619 k = 0.1552 0.5000 0.1552 ( 2084 PWs) bands (ev): -15.0633 -15.0633 -13.7713 -13.7713 -3.6183 -3.6183 -3.2239 -3.2239 -2.7032 -2.7032 -2.1100 -2.1100 -1.8804 -1.8804 -1.7956 -1.7956 8.6140 8.6140 8.9888 8.9888 k = 0.1466 0.5000 0.1466 ( 2088 PWs) bands (ev): -15.0674 -15.0674 -13.7743 -13.7743 -3.6056 -3.6056 -3.1931 -3.1931 -2.6864 -2.6864 -2.1004 -2.1004 -1.9013 -1.9013 -1.8088 -1.8088 8.5516 8.5516 9.0169 9.0169 k = 0.1379 0.5000 0.1379 ( 2076 PWs) bands (ev): -15.0714 -15.0714 -13.7772 -13.7772 -3.5922 -3.5922 -3.1609 -3.1609 -2.6703 -2.6703 -2.0912 -2.0912 -1.9243 -1.9243 -1.8229 -1.8229 8.4928 8.4928 9.0459 9.0459 k = 0.1293 0.5000 0.1293 ( 2076 PWs) bands (ev): -15.0753 -15.0753 -13.7800 -13.7800 -3.5783 -3.5783 -3.1273 -3.1273 -2.6548 -2.6548 -2.0824 -2.0824 -1.9494 -1.9494 -1.8379 -1.8379 8.4374 8.4374 9.0755 9.0755 k = 0.1207 0.5000 0.1207 ( 2080 PWs) bands (ev): -15.0789 -15.0789 -13.7826 -13.7826 -3.5640 -3.5640 -3.0924 -3.0924 -2.6399 -2.6399 -2.0741 -2.0741 -1.9766 -1.9766 -1.8536 -1.8536 8.3856 8.3856 9.1054 9.1054 k = 0.1121 0.5000 0.1121 ( 2076 PWs) bands (ev): -15.0823 -15.0823 -13.7851 -13.7851 -3.5496 -3.5496 -3.0563 -3.0563 -2.6259 -2.6259 -2.0663 -2.0663 -2.0056 -2.0056 -1.8697 -1.8697 8.3373 8.3373 9.1353 9.1353 k = 0.1034 0.5000 0.1034 ( 2080 PWs) bands (ev): -15.0856 -15.0856 -13.7874 -13.7874 -3.5350 -3.5350 -3.0191 -3.0191 -2.6126 -2.6126 -2.0596 -2.0596 -2.0359 -2.0359 -1.8860 -1.8860 8.2926 8.2926 9.1649 9.1649 k = 0.0948 0.5000 0.0948 ( 2076 PWs) bands (ev): -15.0886 -15.0886 -13.7896 -13.7896 -3.5207 -3.5207 -2.9809 -2.9809 -2.6001 -2.6001 -2.0709 -2.0709 -2.0503 -2.0503 -1.9023 -1.9023 8.2516 8.2516 9.1939 9.1939 k = 0.0862 0.5000 0.0862 ( 2076 PWs) bands (ev): -15.0914 -15.0914 -13.7916 -13.7916 -3.5066 -3.5066 -2.9417 -2.9417 -2.5886 -2.5886 -2.1043 -2.1043 -2.0448 -2.0448 -1.9183 -1.9183 8.2141 8.2141 9.2218 9.2218 k = 0.0776 0.5000 0.0776 ( 2080 PWs) bands (ev): -15.0939 -15.0939 -13.7935 -13.7935 -3.4930 -3.4930 -2.9017 -2.9017 -2.5780 -2.5780 -2.1398 -2.1398 -2.0391 -2.0391 -1.9338 -1.9338 8.1802 8.1802 9.2484 9.2484 k = 0.0690 0.5000 0.0690 ( 2072 PWs) bands (ev): -15.0962 -15.0962 -13.7952 -13.7952 -3.4802 -3.4802 -2.8610 -2.8610 -2.5683 -2.5683 -2.1767 -2.1767 -2.0340 -2.0340 -1.9485 -1.9485 8.1499 8.1499 9.2733 9.2733 k = 0.0603 0.5000 0.0603 ( 2076 PWs) bands (ev): -15.0983 -15.0983 -13.7967 -13.7967 -3.4683 -3.4683 -2.8197 -2.8197 -2.5596 -2.5596 -2.2149 -2.2149 -2.0295 -2.0295 -1.9621 -1.9621 8.1231 8.1231 9.2962 9.2962 k = 0.0517 0.5000 0.0517 ( 2076 PWs) bands (ev): -15.1001 -15.1001 -13.7980 -13.7980 -3.4574 -3.4574 -2.7779 -2.7779 -2.5518 -2.5518 -2.2540 -2.2540 -2.0256 -2.0256 -1.9744 -1.9744 8.1000 8.1000 9.3168 9.3168 k = 0.0431 0.5000 0.0431 ( 2076 PWs) bands (ev): -15.1016 -15.1016 -13.7991 -13.7991 -3.4479 -3.4479 -2.7361 -2.7361 -2.5450 -2.5450 -2.2940 -2.2940 -2.0224 -2.0224 -1.9851 -1.9851 8.0804 8.0804 9.3348 9.3348 k = 0.0345 0.5000 0.0345 ( 2084 PWs) bands (ev): -15.1029 -15.1029 -13.8000 -13.8000 -3.4398 -3.4398 -2.6945 -2.6945 -2.5389 -2.5389 -2.3345 -2.3345 -2.0202 -2.0202 -1.9939 -1.9939 8.0644 8.0644 9.3499 9.3499 k = 0.0259 0.5000 0.0259 ( 2090 PWs) bands (ev): -15.1038 -15.1038 -13.8007 -13.8007 -3.4333 -3.4333 -2.6538 -2.6538 -2.5332 -2.5332 -2.3754 -2.3754 -2.0190 -2.0190 -2.0003 -2.0003 8.0519 8.0519 9.3619 9.3619 k = 0.0172 0.5000 0.0172 ( 2088 PWs) bands (ev): -15.1045 -15.1045 -13.8012 -13.8012 -3.4286 -3.4286 -2.6160 -2.6160 -2.5264 -2.5264 -2.4160 -2.4160 -2.0189 -2.0189 -2.0042 -2.0042 8.0431 8.0431 9.3706 9.3706 k = 0.0086 0.5000 0.0086 ( 2088 PWs) bands (ev): -15.1050 -15.1050 -13.8015 -13.8015 -3.4258 -3.4258 -2.5866 -2.5866 -2.5143 -2.5143 -2.4551 -2.4551 -2.0196 -2.0196 -2.0059 -2.0059 8.0377 8.0377 9.3759 9.3759 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -15.1051 -15.1051 -13.8016 -13.8016 -3.4248 -3.4248 -2.5752 -2.5752 -2.4905 -2.4905 -2.4896 -2.4896 -2.0199 -2.0199 -2.0063 -2.0063 8.0360 8.0360 9.3776 9.3776 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -15.0068 -15.0068 -13.7301 -13.7301 -3.9909 -3.9909 -3.9432 -3.9432 -2.4374 -2.4374 -1.9484 -1.9484 -1.6409 -1.6409 -1.6220 -1.6220 7.8117 7.8117 8.4804 8.4804 k = 0.5000 0.5000 0.0122 ( 2096 PWs) bands (ev): -15.0066 -15.0066 -13.7300 -13.7300 -3.9902 -3.9902 -3.9425 -3.9425 -2.4387 -2.4387 -1.9491 -1.9491 -1.6417 -1.6417 -1.6229 -1.6229 7.8136 7.8136 8.4846 8.4846 k = 0.5000 0.5000 0.0244 ( 2088 PWs) bands (ev): -15.0063 -15.0063 -13.7298 -13.7298 -3.9882 -3.9882 -3.9404 -3.9404 -2.4427 -2.4427 -1.9514 -1.9514 -1.6441 -1.6441 -1.6253 -1.6253 7.8192 7.8192 8.4970 8.4970 k = 0.5000 0.5000 0.0366 ( 2088 PWs) bands (ev): -15.0056 -15.0056 -13.7293 -13.7293 -3.9848 -3.9848 -3.9370 -3.9370 -2.4493 -2.4493 -1.9553 -1.9553 -1.6481 -1.6481 -1.6294 -1.6294 7.8286 7.8286 8.5177 8.5177 k = 0.5000 0.5000 0.0488 ( 2088 PWs) bands (ev): -15.0048 -15.0048 -13.7288 -13.7288 -3.9801 -3.9801 -3.9322 -3.9322 -2.4586 -2.4586 -1.9607 -1.9607 -1.6538 -1.6538 -1.6351 -1.6351 7.8417 7.8417 8.5465 8.5465 k = 0.5000 0.5000 0.0610 ( 2088 PWs) bands (ev): -15.0037 -15.0037 -13.7280 -13.7280 -3.9741 -3.9741 -3.9261 -3.9261 -2.4703 -2.4703 -1.9676 -1.9676 -1.6610 -1.6610 -1.6424 -1.6424 7.8585 7.8585 8.5834 8.5834 k = 0.5000 0.5000 0.0732 ( 2088 PWs) bands (ev): -15.0023 -15.0023 -13.7272 -13.7272 -3.9668 -3.9668 -3.9186 -3.9186 -2.4844 -2.4844 -1.9758 -1.9758 -1.6698 -1.6698 -1.6513 -1.6513 7.8788 7.8788 8.6283 8.6283 k = 0.5000 0.5000 0.0854 ( 2088 PWs) bands (ev): -15.0008 -15.0008 -13.7261 -13.7261 -3.9581 -3.9581 -3.9097 -3.9097 -2.5009 -2.5009 -1.9854 -1.9854 -1.6801 -1.6801 -1.6618 -1.6618 7.9025 7.9025 8.6810 8.6810 k = 0.5000 0.5000 0.0976 ( 2076 PWs) bands (ev): -14.9990 -14.9990 -13.7249 -13.7249 -3.9482 -3.9482 -3.8995 -3.8995 -2.5195 -2.5195 -1.9963 -1.9963 -1.6920 -1.6920 -1.6738 -1.6738 7.9296 7.9296 8.7414 8.7414 k = 0.5000 0.5000 0.1098 ( 2076 PWs) bands (ev): -14.9970 -14.9970 -13.7236 -13.7236 -3.9370 -3.9370 -3.8881 -3.8881 -2.5401 -2.5401 -2.0084 -2.0084 -1.7054 -1.7054 -1.6874 -1.6874 7.9598 7.9598 8.8093 8.8093 k = 0.5000 0.5000 0.1220 ( 2072 PWs) bands (ev): -14.9948 -14.9948 -13.7222 -13.7222 -3.9245 -3.9245 -3.8753 -3.8753 -2.5626 -2.5626 -2.0217 -2.0217 -1.7202 -1.7202 -1.7024 -1.7024 7.9931 7.9931 8.8844 8.8844 k = 0.5000 0.5000 0.1341 ( 2072 PWs) bands (ev): -14.9924 -14.9924 -13.7206 -13.7206 -3.9108 -3.9108 -3.8613 -3.8613 -2.5867 -2.5867 -2.0360 -2.0360 -1.7365 -1.7365 -1.7189 -1.7189 8.0293 8.0293 8.9666 8.9666 k = 0.5000 0.5000 0.1463 ( 2080 PWs) bands (ev): -14.9899 -14.9899 -13.7190 -13.7190 -3.8959 -3.8959 -3.8460 -3.8460 -2.6124 -2.6124 -2.0513 -2.0513 -1.7542 -1.7542 -1.7369 -1.7369 8.0683 8.0683 9.0556 9.0556 k = 0.5000 0.5000 0.1585 ( 2080 PWs) bands (ev): -14.9872 -14.9872 -13.7172 -13.7172 -3.8798 -3.8798 -3.8296 -3.8296 -2.6395 -2.6395 -2.0674 -2.0674 -1.7732 -1.7732 -1.7563 -1.7563 8.1097 8.1097 9.1512 9.1512 k = 0.5000 0.5000 0.1707 ( 2080 PWs) bands (ev): -14.9844 -14.9844 -13.7153 -13.7153 -3.8626 -3.8626 -3.8119 -3.8119 -2.6676 -2.6676 -2.0842 -2.0842 -1.7935 -1.7935 -1.7770 -1.7770 8.1534 8.1534 9.2530 9.2530 k = 0.5000 0.5000 0.1829 ( 2076 PWs) bands (ev): -14.9814 -14.9814 -13.7134 -13.7134 -3.8443 -3.8443 -3.7931 -3.7931 -2.6967 -2.6967 -2.1017 -2.1017 -1.8151 -1.8151 -1.7989 -1.7989 8.1992 8.1992 9.3609 9.3609 k = 0.5000 0.5000 0.1951 ( 2076 PWs) bands (ev): -14.9784 -14.9784 -13.7113 -13.7113 -3.8249 -3.8249 -3.7731 -3.7731 -2.7266 -2.7266 -2.1196 -2.1196 -1.8379 -1.8379 -1.8221 -1.8221 8.2469 8.2469 9.4745 9.4745 k = 0.5000 0.5000 0.2073 ( 2076 PWs) bands (ev): -14.9752 -14.9752 -13.7093 -13.7093 -3.8045 -3.8045 -3.7521 -3.7521 -2.7570 -2.7570 -2.1380 -2.1380 -1.8618 -1.8618 -1.8465 -1.8465 8.2962 8.2962 9.5935 9.5935 k = 0.5000 0.5000 0.2195 ( 2076 PWs) bands (ev): -14.9720 -14.9720 -13.7071 -13.7071 -3.7832 -3.7832 -3.7301 -3.7301 -2.7878 -2.7878 -2.1567 -2.1567 -1.8868 -1.8868 -1.8720 -1.8720 8.3469 8.3469 9.7175 9.7175 k = 0.5000 0.5000 0.2317 ( 2084 PWs) bands (ev): -14.9687 -14.9687 -13.7050 -13.7050 -3.7609 -3.7609 -3.7071 -3.7071 -2.8188 -2.8188 -2.1756 -2.1756 -1.9128 -1.9128 -1.8986 -1.8986 8.3986 8.3986 9.8461 9.8461 k = 0.5000 0.5000 0.2439 ( 2092 PWs) bands (ev): -14.9654 -14.9654 -13.7028 -13.7028 -3.7378 -3.7378 -3.6832 -3.6832 -2.8497 -2.8497 -2.1946 -2.1946 -1.9397 -1.9397 -1.9261 -1.9261 8.4512 8.4512 9.8282 9.8286 k = 0.5000 0.5000 0.2561 ( 2092 PWs) bands (ev): -14.9621 -14.9621 -13.7006 -13.7006 -3.7139 -3.7139 -3.6584 -3.6584 -2.8805 -2.8805 -2.2134 -2.2134 -1.9674 -1.9674 -1.9545 -1.9545 8.5043 8.5043 9.7725 9.7734 k = 0.5000 0.5000 0.2683 ( 2084 PWs) bands (ev): -14.9587 -14.9587 -13.6984 -13.6984 -3.6893 -3.6893 -3.6328 -3.6328 -2.9108 -2.9108 -2.2322 -2.2322 -1.9959 -1.9959 -1.9837 -1.9837 8.5577 8.5577 9.7193 9.7193 k = 0.5000 0.5000 0.2805 ( 2084 PWs) bands (ev): -14.9554 -14.9554 -13.6962 -13.6962 -3.6641 -3.6641 -3.6065 -3.6065 -2.9406 -2.9406 -2.2506 -2.2506 -2.0249 -2.0249 -2.0136 -2.0136 8.6111 8.6111 9.6684 9.6688 k = 0.5000 0.5000 0.2927 ( 2088 PWs) bands (ev): -14.9522 -14.9522 -13.6941 -13.6941 -3.6384 -3.6384 -3.5796 -3.5796 -2.9697 -2.9697 -2.2688 -2.2688 -2.0545 -2.0545 -2.0441 -2.0441 8.6640 8.6640 9.6201 9.6217 k = 0.5000 0.5000 0.3049 ( 2088 PWs) bands (ev): -14.9490 -14.9490 -13.6920 -13.6920 -3.6124 -3.6124 -3.5521 -3.5521 -2.9978 -2.9978 -2.2864 -2.2864 -2.0845 -2.0845 -2.0750 -2.0750 8.7163 8.7163 9.5746 9.5762 k = 0.5000 0.5000 0.3171 ( 2088 PWs) bands (ev): -14.9459 -14.9459 -13.6900 -13.6900 -3.5860 -3.5860 -3.5242 -3.5242 -3.0249 -3.0249 -2.3035 -2.3035 -2.1148 -2.1148 -2.1063 -2.1063 8.7677 8.7677 9.5314 9.5325 k = 0.5000 0.5000 0.3293 ( 2096 PWs) bands (ev): -14.9429 -14.9429 -13.6880 -13.6880 -3.5595 -3.5595 -3.4961 -3.4961 -3.0508 -3.0508 -2.3200 -2.3200 -2.1451 -2.1451 -2.1377 -2.1377 8.8177 8.8177 9.4906 9.4914 k = 0.5000 0.5000 0.3415 ( 2088 PWs) bands (ev): -14.9400 -14.9400 -13.6861 -13.6861 -3.5332 -3.5332 -3.4678 -3.4678 -3.0753 -3.0753 -2.3357 -2.3357 -2.1754 -2.1754 -2.1692 -2.1692 8.8661 8.8661 9.4526 9.4537 k = 0.5000 0.5000 0.3537 ( 2096 PWs) bands (ev): -14.9372 -14.9372 -13.6843 -13.6843 -3.5070 -3.5070 -3.4395 -3.4395 -3.0983 -3.0983 -2.3506 -2.3506 -2.2054 -2.2054 -2.2005 -2.2005 8.9125 8.9125 9.4177 9.4188 k = 0.5000 0.5000 0.3659 ( 2088 PWs) bands (ev): -14.9346 -14.9346 -13.6826 -13.6826 -3.4814 -3.4814 -3.4114 -3.4114 -3.1196 -3.1196 -2.3646 -2.3646 -2.2348 -2.2348 -2.2314 -2.2314 8.9567 8.9567 9.3854 9.3863 k = 0.5000 0.5000 0.3780 ( 2092 PWs) bands (ev): -14.9322 -14.9322 -13.6810 -13.6810 -3.4567 -3.4567 -3.3838 -3.3838 -3.1391 -3.1391 -2.3777 -2.3777 -2.2636 -2.2636 -2.2616 -2.2616 8.9983 8.9983 9.3550 9.3550 k = 0.5000 0.5000 0.3902 ( 2092 PWs) bands (ev): -14.9299 -14.9299 -13.6795 -13.6795 -3.4330 -3.4330 -3.3569 -3.3569 -3.1565 -3.1565 -2.3898 -2.3898 -2.2914 -2.2914 -2.2909 -2.2909 9.0370 9.0370 9.3282 9.3302 k = 0.5000 0.5000 0.4024 ( 2092 PWs) bands (ev): -14.9279 -14.9279 -13.6782 -13.6782 -3.4109 -3.4109 -3.3310 -3.3310 -3.1718 -3.1718 -2.4008 -2.4008 -2.3189 -2.3189 -2.3178 -2.3178 9.0726 9.0726 9.3040 9.3040 k = 0.5000 0.5000 0.4146 ( 2092 PWs) bands (ev): -14.9260 -14.9260 -13.6770 -13.6770 -3.3908 -3.3908 -3.3064 -3.3064 -3.1846 -3.1846 -2.4107 -2.4107 -2.3452 -2.3452 -2.3426 -2.3426 9.1046 9.1046 9.2826 9.2826 k = 0.5000 0.5000 0.4268 ( 2092 PWs) bands (ev): -14.9244 -14.9244 -13.6759 -13.6759 -3.3731 -3.3731 -3.2837 -3.2837 -3.1948 -3.1948 -2.4196 -2.4196 -2.3694 -2.3694 -2.3653 -2.3653 9.1330 9.1330 9.2641 9.2641 k = 0.5000 0.5000 0.4390 ( 2092 PWs) bands (ev): -14.9230 -14.9230 -13.6750 -13.6750 -3.3584 -3.3584 -3.2632 -3.2632 -3.2024 -3.2024 -2.4276 -2.4276 -2.3908 -2.3908 -2.3856 -2.3856 9.1574 9.1574 9.2485 9.2485 k = 0.5000 0.5000 0.4512 ( 2092 PWs) bands (ev): -14.9219 -14.9219 -13.6742 -13.6742 -3.3469 -3.3469 -3.2455 -3.2455 -3.2073 -3.2073 -2.4347 -2.4347 -2.4086 -2.4086 -2.4030 -2.4030 9.1777 9.1777 9.2357 9.2357 k = 0.5000 0.5000 0.4634 ( 2076 PWs) bands (ev): -14.9210 -14.9210 -13.6737 -13.6737 -3.3385 -3.3385 -3.2310 -3.2310 -3.2100 -3.2100 -2.4415 -2.4415 -2.4220 -2.4220 -2.4170 -2.4170 9.1936 9.1936 9.2258 9.2258 k = 0.5000 0.5000 0.4756 ( 2076 PWs) bands (ev): -14.9203 -14.9203 -13.6732 -13.6732 -3.3332 -3.3332 -3.2202 -3.2202 -3.2111 -3.2111 -2.4480 -2.4480 -2.4304 -2.4304 -2.4274 -2.4274 9.2048 9.2048 9.2189 9.2190 k = 0.5000 0.5000 0.4878 ( 2072 PWs) bands (ev): -14.9199 -14.9199 -13.6730 -13.6730 -3.3302 -3.3302 -3.2135 -3.2135 -3.2113 -3.2113 -2.4528 -2.4528 -2.4346 -2.4346 -2.4337 -2.4337 9.2105 9.2105 9.2159 9.2159 k = 0.5000 0.5000 0.5000 ( 2008 PWs) bands (ev): -14.9198 -14.9198 -13.6729 -13.6729 -3.3292 -3.3292 -3.2112 -3.2112 -3.2112 -3.2112 -2.4545 -2.4545 -2.4357 -2.4357 -2.4357 -2.4357 9.2110 9.2110 9.2164 9.2164 Writing output data file NCl.save init_run : 0.16s CPU 0.41s WALL ( 1 calls) electrons : 30.38s CPU 32.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.05s WALL ( 1 calls) potinit : 0.00s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 30.38s CPU 32.31s 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 : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 316 calls) cegterg : 28.65s CPU 29.27s WALL ( 480 calls) Called by sum_band: Called by *egterg: h_psi : 10.10s CPU 10.55s WALL ( 8274 calls) s_psi : 0.47s CPU 0.45s WALL ( 8274 calls) g_psi : 0.02s CPU 0.05s WALL ( 7478 calls) cdiaghg : 16.65s CPU 16.85s WALL ( 7794 calls) cegterg:over : 0.90s CPU 0.88s WALL ( 7478 calls) cegterg:upda : 0.69s CPU 0.74s WALL ( 7478 calls) cegterg:last : 0.34s CPU 0.33s WALL ( 1097 calls) cdiaghg:chol : 0.82s CPU 0.90s WALL ( 7794 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 7794 calls) cdiaghg:para : 1.20s CPU 1.22s WALL ( 15588 calls) Called by h_psi: h_psi:vloc : 9.02s CPU 9.44s WALL ( 8274 calls) h_psi:vnl : 1.05s CPU 1.08s WALL ( 8274 calls) add_vuspsi : 0.50s CPU 0.52s WALL ( 8274 calls) General routines calbec : 0.54s CPU 0.54s WALL ( 8274 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 8.24s CPU 8.61s WALL ( 260240 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.09s WALL ( 632 calls) Parallel routines fft_scatter : 5.07s CPU 5.40s WALL ( 260263 calls) PWSCF : 36.08s CPU 50.80s WALL This run was terminated on: 17: 6: 4 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=