Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 0:28 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: ./CsCl.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 43 43 12 1271 1271 196 Max 44 44 13 1274 1274 201 Sum 1549 1549 437 45817 45817 7123 bravais-lattice index = 14 lattice parameter (alat) = 7.7913 a.u. unit-cell volume = 472.9732 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.791340 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 Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Cs 9.00 132.90550 Cs( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 297 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033670 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033670 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033670 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033670 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033670 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033670 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033670 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033670 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033670 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033670 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033670 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033670 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033670 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033670 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033670 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033670 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033670 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033670 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033670 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033670 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033670 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033670 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033670 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033670 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033670 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033670 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033670 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033670 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033670 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033670 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033670 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033670 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033670 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033670 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033670 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033670 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033670 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033670 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033670 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033670 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033670 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033670 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033670 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033670 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033670 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033670 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033670 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033670 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033670 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033670 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033670 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033670 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033670 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033670 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033670 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033670 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033670 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033670 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033670 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033670 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033670 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033670 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033670 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033670 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033670 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033670 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033670 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033670 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033670 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033670 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 82) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0033670 k( 83) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0033670 k( 84) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0033670 k( 85) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0033670 k( 86) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0033670 k( 87) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0033670 k( 88) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0033670 k( 89) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0033670 k( 90) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0033670 k( 91) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0033670 k( 92) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0033670 k( 93) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0033670 k( 94) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0033670 k( 95) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0033670 k( 96) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0033670 k( 97) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0033670 k( 98) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0033670 k( 99) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033670 k( 100) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0033670 k( 101) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0033670 k( 102) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033670 k( 103) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0033670 k( 104) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0033670 k( 105) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033670 k( 106) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0033670 k( 107) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0033670 k( 108) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033670 k( 109) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0033670 k( 110) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0033670 k( 111) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033670 k( 112) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0033670 k( 113) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0033670 k( 114) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033670 k( 115) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0033670 k( 116) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0033670 k( 117) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033670 k( 118) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0033670 k( 119) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0033670 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033670 k( 121) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0033670 k( 122) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0033670 k( 123) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033670 k( 124) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0033670 k( 125) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0033670 k( 126) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033670 k( 127) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0033670 k( 128) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0033670 k( 129) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033670 k( 130) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0033670 k( 131) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0033670 k( 132) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033670 k( 133) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0033670 k( 134) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 137) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0033670 k( 138) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0033670 k( 139) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033670 k( 140) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0033670 k( 141) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0033670 k( 142) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0033670 k( 143) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0033670 k( 144) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0033670 k( 145) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033670 k( 146) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0033670 k( 147) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 148) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033670 k( 149) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0033670 k( 150) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0033670 k( 151) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033670 k( 152) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0033670 k( 153) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0033670 k( 154) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033670 k( 155) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0033670 k( 156) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0033670 k( 157) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033670 k( 158) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 159) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0033670 k( 160) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033670 k( 161) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0033670 k( 162) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0033670 k( 163) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0033670 k( 164) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0033670 k( 165) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0033670 k( 166) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033670 k( 167) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0033670 k( 168) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0033670 k( 169) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 170) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0033670 k( 171) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0033670 k( 172) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0033670 k( 173) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0033670 k( 174) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0033670 k( 175) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0033670 k( 176) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0033670 k( 177) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0033670 k( 178) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0033670 k( 179) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0033670 k( 180) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0033670 k( 182) = ( 0.3484849 0.3484848 0.3484848), wk = 0.0033670 k( 183) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0033670 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0033670 k( 185) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0033670 k( 186) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0033670 k( 187) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0033670 k( 188) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0033670 k( 189) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0033670 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0033670 k( 191) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 192) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0033670 k( 193) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0033670 k( 194) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0033670 k( 195) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0033670 k( 196) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0033670 k( 197) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0033670 k( 198) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0033670 k( 199) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0033670 k( 200) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0033670 k( 201) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0033670 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 204) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033670 k( 205) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033670 k( 206) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033670 k( 207) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033670 k( 208) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033670 k( 209) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033670 k( 210) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033670 k( 211) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033670 k( 212) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033670 k( 213) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033670 k( 214) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033670 k( 215) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033670 k( 216) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033670 k( 217) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033670 k( 218) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033670 k( 219) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0033670 k( 220) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033670 k( 221) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033670 k( 222) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033670 k( 223) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033670 k( 224) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033670 k( 225) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033670 k( 226) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033670 k( 227) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033670 k( 228) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033670 k( 229) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033670 k( 230) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033670 k( 231) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033670 k( 232) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033670 k( 233) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033670 k( 234) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033670 k( 235) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033670 k( 236) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033670 k( 237) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033670 k( 238) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033670 k( 239) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033670 k( 240) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033670 k( 241) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0033670 k( 242) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033670 k( 243) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033670 k( 244) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033670 k( 245) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033670 k( 246) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033670 k( 247) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033670 k( 248) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033670 k( 249) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033670 k( 250) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033670 k( 251) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033670 k( 252) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033670 k( 253) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033670 k( 254) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033670 k( 255) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033670 k( 256) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033670 k( 257) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 258) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 259) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033670 k( 260) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033670 k( 261) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033670 k( 262) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033670 k( 263) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033670 k( 264) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033670 k( 265) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033670 k( 266) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033670 k( 267) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033670 k( 268) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033670 k( 269) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033670 k( 270) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033670 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033670 k( 272) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033670 k( 273) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033670 k( 274) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033670 k( 275) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033670 k( 276) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033670 k( 277) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033670 k( 278) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033670 k( 279) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033670 k( 282) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033670 k( 283) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033670 k( 284) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033670 k( 285) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033670 k( 286) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033670 k( 287) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033670 k( 288) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033670 k( 289) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033670 k( 290) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033670 k( 291) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033670 k( 292) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033670 k( 293) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033670 k( 294) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033670 k( 295) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033670 k( 296) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033670 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033670 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033670 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033670 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033670 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033670 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033670 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033670 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033670 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033670 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033670 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033670 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033670 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033670 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033670 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033670 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033670 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033670 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033670 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033670 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033670 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033670 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033670 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033670 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033670 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033670 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033670 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033670 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033670 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033670 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033670 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033670 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033670 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033670 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033670 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033670 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033670 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033670 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033670 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033670 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033670 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033670 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033670 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033670 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033670 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033670 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033670 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033670 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033670 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033670 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033670 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033670 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033670 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033670 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033670 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033670 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033670 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033670 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033670 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033670 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033670 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033670 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033670 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033670 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033670 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033670 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033670 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033670 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033670 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033670 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033670 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033670 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033670 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033670 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033670 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 82) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0033670 k( 83) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0033670 k( 84) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0033670 k( 85) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0033670 k( 86) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0033670 k( 87) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0033670 k( 88) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0033670 k( 89) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0033670 k( 90) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0033670 k( 91) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0033670 k( 92) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0033670 k( 93) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0033670 k( 94) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0033670 k( 95) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0033670 k( 96) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0033670 k( 97) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0033670 k( 98) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0033670 k( 99) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033670 k( 100) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0033670 k( 101) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0033670 k( 102) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0033670 k( 103) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0033670 k( 104) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0033670 k( 105) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0033670 k( 106) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0033670 k( 107) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0033670 k( 108) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0033670 k( 109) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0033670 k( 110) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0033670 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033670 k( 112) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0033670 k( 113) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0033670 k( 114) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0033670 k( 115) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0033670 k( 116) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0033670 k( 117) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033670 k( 118) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0033670 k( 119) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0033670 k( 120) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0033670 k( 121) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0033670 k( 122) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0033670 k( 123) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033670 k( 124) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0033670 k( 125) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0033670 k( 126) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033670 k( 127) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0033670 k( 128) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0033670 k( 129) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0033670 k( 130) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0033670 k( 131) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0033670 k( 132) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0033670 k( 133) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0033670 k( 134) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 137) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0033670 k( 138) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0033670 k( 139) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033670 k( 140) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0033670 k( 141) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0033670 k( 142) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0033670 k( 143) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0033670 k( 144) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0033670 k( 145) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033670 k( 146) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0033670 k( 147) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 148) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033670 k( 149) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0033670 k( 150) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0033670 k( 151) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033670 k( 152) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0033670 k( 153) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0033670 k( 154) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033670 k( 155) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0033670 k( 156) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0033670 k( 157) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033670 k( 158) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 159) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0033670 k( 160) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033670 k( 161) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0033670 k( 162) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0033670 k( 163) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0033670 k( 164) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0033670 k( 165) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0033670 k( 166) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033670 k( 167) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0033670 k( 168) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0033670 k( 169) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 170) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0033670 k( 171) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0033670 k( 172) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0033670 k( 173) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0033670 k( 174) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0033670 k( 175) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0033670 k( 176) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0033670 k( 177) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0033670 k( 178) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0033670 k( 179) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0033670 k( 180) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0033670 k( 182) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0033670 k( 183) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0033670 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0033670 k( 185) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0033670 k( 186) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0033670 k( 187) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0033670 k( 188) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0033670 k( 189) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0033670 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0033670 k( 191) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 192) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0033670 k( 193) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0033670 k( 194) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0033670 k( 195) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0033670 k( 196) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0033670 k( 197) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0033670 k( 198) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0033670 k( 199) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0033670 k( 200) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0033670 k( 201) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0033670 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 204) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033670 k( 205) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033670 k( 206) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033670 k( 207) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033670 k( 208) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033670 k( 209) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033670 k( 210) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033670 k( 211) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033670 k( 212) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033670 k( 213) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033670 k( 214) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033670 k( 215) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033670 k( 216) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033670 k( 217) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033670 k( 218) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033670 k( 219) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0033670 k( 220) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033670 k( 221) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033670 k( 222) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033670 k( 223) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033670 k( 224) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033670 k( 225) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033670 k( 226) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033670 k( 227) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033670 k( 228) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033670 k( 229) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033670 k( 230) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033670 k( 231) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033670 k( 232) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033670 k( 233) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033670 k( 234) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033670 k( 235) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033670 k( 236) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033670 k( 237) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033670 k( 238) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033670 k( 239) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033670 k( 240) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033670 k( 241) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0033670 k( 242) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033670 k( 243) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033670 k( 244) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033670 k( 245) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033670 k( 246) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033670 k( 247) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033670 k( 248) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033670 k( 249) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033670 k( 250) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033670 k( 251) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033670 k( 252) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033670 k( 253) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033670 k( 254) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033670 k( 255) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033670 k( 256) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033670 k( 257) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 258) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 259) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033670 k( 260) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033670 k( 261) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033670 k( 262) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033670 k( 263) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033670 k( 264) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033670 k( 265) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033670 k( 266) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033670 k( 267) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033670 k( 268) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033670 k( 269) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033670 k( 270) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033670 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033670 k( 272) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033670 k( 273) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033670 k( 274) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033670 k( 275) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033670 k( 276) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033670 k( 277) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033670 k( 278) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033670 k( 279) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033670 k( 282) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033670 k( 283) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033670 k( 284) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033670 k( 285) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033670 k( 286) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033670 k( 287) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033670 k( 288) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033670 k( 289) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033670 k( 290) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033670 k( 291) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033670 k( 292) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033670 k( 293) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033670 k( 294) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033670 k( 295) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033670 k( 296) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033670 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 Dense grid: 45817 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 332, 24) NL pseudopotentials 0.24 Mb ( 166, 96) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1273) G-vector shells 0.00 Mb ( 289) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 332, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.07 Mb ( 96, 2, 24) The potential is recalculated from file : ./CsCl.save/charge-density.dat Starting wfc are 18 randomized atomic wfcs + 6 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.5 secs Computing kpt #: 2 total cpu time spent up to now is 2.8 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.1 secs Computing kpt #: 6 total cpu time spent up to now is 4.5 secs Computing kpt #: 7 total cpu time spent up to now is 4.9 secs Computing kpt #: 8 total cpu time spent up to now is 5.3 secs Computing kpt #: 9 total cpu time spent up to now is 5.7 secs Computing kpt #: 10 total cpu time spent up to now is 6.1 secs Computing kpt #: 11 total cpu time spent up to now is 6.5 secs Computing kpt #: 12 total cpu time spent up to now is 6.9 secs Computing kpt #: 13 total cpu time spent up to now is 7.2 secs Computing kpt #: 14 total cpu time spent up to now is 7.6 secs Computing kpt #: 15 total cpu time spent up to now is 8.0 secs Computing kpt #: 16 total cpu time spent up to now is 8.4 secs Computing kpt #: 17 total cpu time spent up to now is 8.8 secs Computing kpt #: 18 total cpu time spent up to now is 9.2 secs Computing kpt #: 19 total cpu time spent up to now is 9.6 secs Computing kpt #: 20 total cpu time spent up to now is 10.0 secs Computing kpt #: 21 total cpu time spent up to now is 10.3 secs Computing kpt #: 22 total cpu time spent up to now is 10.7 secs Computing kpt #: 23 total cpu time spent up to now is 11.1 secs Computing kpt #: 24 total cpu time spent up to now is 11.5 secs Computing kpt #: 25 total cpu time spent up to now is 11.8 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.6 secs Computing kpt #: 28 total cpu time spent up to now is 13.0 secs Computing kpt #: 29 total cpu time spent up to now is 13.3 secs Computing kpt #: 30 total cpu time spent up to now is 13.8 secs Computing kpt #: 31 total cpu time spent up to now is 14.1 secs Computing kpt #: 32 total cpu time spent up to now is 14.5 secs Computing kpt #: 33 total cpu time spent up to now is 14.9 secs Computing kpt #: 34 total cpu time spent up to now is 15.3 secs Computing kpt #: 35 total cpu time spent up to now is 15.6 secs Computing kpt #: 36 total cpu time spent up to now is 15.9 secs Computing kpt #: 37 total cpu time spent up to now is 16.2 secs Computing kpt #: 38 total cpu time spent up to now is 16.5 secs Computing kpt #: 39 total cpu time spent up to now is 16.8 secs Computing kpt #: 40 total cpu time spent up to now is 17.1 secs Computing kpt #: 41 total cpu time spent up to now is 17.4 secs Computing kpt #: 42 total cpu time spent up to now is 17.7 secs Computing kpt #: 43 total cpu time spent up to now is 18.1 secs Computing kpt #: 44 total cpu time spent up to now is 18.4 secs Computing kpt #: 45 total cpu time spent up to now is 18.7 secs Computing kpt #: 46 total cpu time spent up to now is 19.1 secs Computing kpt #: 47 total cpu time spent up to now is 19.5 secs Computing kpt #: 48 total cpu time spent up to now is 19.9 secs Computing kpt #: 49 total cpu time spent up to now is 20.2 secs Computing kpt #: 50 total cpu time spent up to now is 20.5 secs Computing kpt #: 51 total cpu time spent up to now is 20.8 secs Computing kpt #: 52 total cpu time spent up to now is 21.1 secs Computing kpt #: 53 total cpu time spent up to now is 21.4 secs Computing kpt #: 54 total cpu time spent up to now is 21.7 secs Computing kpt #: 55 total cpu time spent up to now is 21.9 secs Computing kpt #: 56 total cpu time spent up to now is 22.2 secs Computing kpt #: 57 total cpu time spent up to now is 22.5 secs Computing kpt #: 58 total cpu time spent up to now is 22.8 secs Computing kpt #: 59 total cpu time spent up to now is 23.0 secs Computing kpt #: 60 total cpu time spent up to now is 23.3 secs Computing kpt #: 61 total cpu time spent up to now is 23.6 secs Computing kpt #: 62 total cpu time spent up to now is 23.9 secs Computing kpt #: 63 total cpu time spent up to now is 24.2 secs Computing kpt #: 64 total cpu time spent up to now is 24.5 secs Computing kpt #: 65 total cpu time spent up to now is 24.7 secs Computing kpt #: 66 total cpu time spent up to now is 25.0 secs Computing kpt #: 67 total cpu time spent up to now is 25.3 secs Computing kpt #: 68 total cpu time spent up to now is 25.6 secs Computing kpt #: 69 total cpu time spent up to now is 25.8 secs Computing kpt #: 70 total cpu time spent up to now is 26.1 secs Computing kpt #: 71 total cpu time spent up to now is 26.4 secs Computing kpt #: 72 total cpu time spent up to now is 26.6 secs Computing kpt #: 73 total cpu time spent up to now is 26.9 secs Computing kpt #: 74 total cpu time spent up to now is 27.1 secs Computing kpt #: 75 total cpu time spent up to now is 27.4 secs Computing kpt #: 76 total cpu time spent up to now is 27.7 secs Computing kpt #: 77 total cpu time spent up to now is 27.9 secs Computing kpt #: 78 total cpu time spent up to now is 28.2 secs Computing kpt #: 79 total cpu time spent up to now is 28.5 secs Computing kpt #: 80 total cpu time spent up to now is 28.7 secs Computing kpt #: 81 total cpu time spent up to now is 29.0 secs Computing kpt #: 82 total cpu time spent up to now is 29.2 secs Computing kpt #: 83 total cpu time spent up to now is 29.5 secs Computing kpt #: 84 total cpu time spent up to now is 29.8 secs Computing kpt #: 85 total cpu time spent up to now is 30.0 secs Computing kpt #: 86 total cpu time spent up to now is 30.3 secs Computing kpt #: 87 total cpu time spent up to now is 30.6 secs Computing kpt #: 88 total cpu time spent up to now is 30.8 secs Computing kpt #: 89 total cpu time spent up to now is 31.1 secs Computing kpt #: 90 total cpu time spent up to now is 31.3 secs Computing kpt #: 91 total cpu time spent up to now is 31.6 secs Computing kpt #: 92 total cpu time spent up to now is 31.9 secs Computing kpt #: 93 total cpu time spent up to now is 32.1 secs Computing kpt #: 94 total cpu time spent up to now is 32.4 secs Computing kpt #: 95 total cpu time spent up to now is 32.7 secs Computing kpt #: 96 total cpu time spent up to now is 32.9 secs Computing kpt #: 97 total cpu time spent up to now is 33.2 secs Computing kpt #: 98 total cpu time spent up to now is 33.5 secs Computing kpt #: 99 total cpu time spent up to now is 33.8 secs Computing kpt #: 100 total cpu time spent up to now is 34.1 secs Computing kpt #: 101 total cpu time spent up to now is 34.4 secs Computing kpt #: 102 total cpu time spent up to now is 34.6 secs Computing kpt #: 103 total cpu time spent up to now is 34.9 secs Computing kpt #: 104 total cpu time spent up to now is 35.2 secs Computing kpt #: 105 total cpu time spent up to now is 35.5 secs Computing kpt #: 106 total cpu time spent up to now is 35.8 secs Computing kpt #: 107 total cpu time spent up to now is 36.1 secs Computing kpt #: 108 total cpu time spent up to now is 36.3 secs Computing kpt #: 109 total cpu time spent up to now is 36.6 secs Computing kpt #: 110 total cpu time spent up to now is 36.9 secs Computing kpt #: 111 total cpu time spent up to now is 37.2 secs Computing kpt #: 112 total cpu time spent up to now is 37.5 secs Computing kpt #: 113 total cpu time spent up to now is 37.8 secs Computing kpt #: 114 total cpu time spent up to now is 38.1 secs Computing kpt #: 115 total cpu time spent up to now is 38.4 secs Computing kpt #: 116 total cpu time spent up to now is 38.7 secs Computing kpt #: 117 total cpu time spent up to now is 39.1 secs Computing kpt #: 118 total cpu time spent up to now is 39.4 secs Computing kpt #: 119 total cpu time spent up to now is 39.7 secs Computing kpt #: 120 total cpu time spent up to now is 40.0 secs Computing kpt #: 121 total cpu time spent up to now is 40.4 secs Computing kpt #: 122 total cpu time spent up to now is 40.7 secs Computing kpt #: 123 total cpu time spent up to now is 41.1 secs Computing kpt #: 124 total cpu time spent up to now is 41.5 secs Computing kpt #: 125 total cpu time spent up to now is 41.9 secs Computing kpt #: 126 total cpu time spent up to now is 42.2 secs Computing kpt #: 127 total cpu time spent up to now is 42.6 secs Computing kpt #: 128 total cpu time spent up to now is 43.0 secs Computing kpt #: 129 total cpu time spent up to now is 43.3 secs Computing kpt #: 130 total cpu time spent up to now is 43.7 secs Computing kpt #: 131 total cpu time spent up to now is 44.1 secs Computing kpt #: 132 total cpu time spent up to now is 44.5 secs Computing kpt #: 133 total cpu time spent up to now is 44.9 secs Computing kpt #: 134 total cpu time spent up to now is 45.6 secs Computing kpt #: 135 total cpu time spent up to now is 45.9 secs Computing kpt #: 136 total cpu time spent up to now is 46.2 secs Computing kpt #: 137 total cpu time spent up to now is 46.9 secs Computing kpt #: 138 total cpu time spent up to now is 47.4 secs Computing kpt #: 139 total cpu time spent up to now is 47.8 secs Computing kpt #: 140 total cpu time spent up to now is 48.2 secs Computing kpt #: 141 total cpu time spent up to now is 48.6 secs Computing kpt #: 142 total cpu time spent up to now is 49.0 secs Computing kpt #: 143 total cpu time spent up to now is 49.4 secs Computing kpt #: 144 total cpu time spent up to now is 49.7 secs Computing kpt #: 145 total cpu time spent up to now is 50.1 secs Computing kpt #: 146 total cpu time spent up to now is 50.5 secs Computing kpt #: 147 total cpu time spent up to now is 50.8 secs Computing kpt #: 148 total cpu time spent up to now is 51.2 secs Computing kpt #: 149 total cpu time spent up to now is 51.6 secs Computing kpt #: 150 total cpu time spent up to now is 51.9 secs Computing kpt #: 151 total cpu time spent up to now is 52.2 secs Computing kpt #: 152 total cpu time spent up to now is 52.6 secs Computing kpt #: 153 total cpu time spent up to now is 53.0 secs Computing kpt #: 154 total cpu time spent up to now is 53.3 secs Computing kpt #: 155 total cpu time spent up to now is 53.6 secs Computing kpt #: 156 total cpu time spent up to now is 54.0 secs Computing kpt #: 157 total cpu time spent up to now is 54.3 secs Computing kpt #: 158 total cpu time spent up to now is 54.7 secs Computing kpt #: 159 total cpu time spent up to now is 55.1 secs Computing kpt #: 160 total cpu time spent up to now is 55.4 secs Computing kpt #: 161 total cpu time spent up to now is 55.8 secs Computing kpt #: 162 total cpu time spent up to now is 56.2 secs Computing kpt #: 163 total cpu time spent up to now is 56.6 secs Computing kpt #: 164 total cpu time spent up to now is 57.0 secs Computing kpt #: 165 total cpu time spent up to now is 57.4 secs Computing kpt #: 166 total cpu time spent up to now is 57.8 secs Computing kpt #: 167 total cpu time spent up to now is 58.2 secs Computing kpt #: 168 total cpu time spent up to now is 58.6 secs Computing kpt #: 169 total cpu time spent up to now is 59.0 secs Computing kpt #: 170 total cpu time spent up to now is 59.4 secs Computing kpt #: 171 total cpu time spent up to now is 59.7 secs Computing kpt #: 172 total cpu time spent up to now is 60.0 secs Computing kpt #: 173 total cpu time spent up to now is 60.3 secs Computing kpt #: 174 total cpu time spent up to now is 60.7 secs Computing kpt #: 175 total cpu time spent up to now is 61.1 secs Computing kpt #: 176 total cpu time spent up to now is 61.4 secs Computing kpt #: 177 total cpu time spent up to now is 61.7 secs Computing kpt #: 178 total cpu time spent up to now is 62.0 secs Computing kpt #: 179 total cpu time spent up to now is 62.4 secs Computing kpt #: 180 total cpu time spent up to now is 62.7 secs Computing kpt #: 181 total cpu time spent up to now is 63.0 secs Computing kpt #: 182 total cpu time spent up to now is 63.3 secs Computing kpt #: 183 total cpu time spent up to now is 63.6 secs Computing kpt #: 184 total cpu time spent up to now is 63.9 secs Computing kpt #: 185 total cpu time spent up to now is 64.3 secs Computing kpt #: 186 total cpu time spent up to now is 64.6 secs Computing kpt #: 187 total cpu time spent up to now is 64.9 secs Computing kpt #: 188 total cpu time spent up to now is 65.2 secs Computing kpt #: 189 total cpu time spent up to now is 65.5 secs Computing kpt #: 190 total cpu time spent up to now is 65.8 secs Computing kpt #: 191 total cpu time spent up to now is 66.1 secs Computing kpt #: 192 total cpu time spent up to now is 66.4 secs Computing kpt #: 193 total cpu time spent up to now is 66.7 secs Computing kpt #: 194 total cpu time spent up to now is 66.9 secs Computing kpt #: 195 total cpu time spent up to now is 67.2 secs Computing kpt #: 196 total cpu time spent up to now is 67.5 secs Computing kpt #: 197 total cpu time spent up to now is 67.8 secs Computing kpt #: 198 total cpu time spent up to now is 68.0 secs Computing kpt #: 199 total cpu time spent up to now is 68.3 secs Computing kpt #: 200 total cpu time spent up to now is 68.6 secs Computing kpt #: 201 total cpu time spent up to now is 68.9 secs Computing kpt #: 202 total cpu time spent up to now is 69.2 secs Computing kpt #: 203 total cpu time spent up to now is 69.4 secs Computing kpt #: 204 total cpu time spent up to now is 69.7 secs Computing kpt #: 205 total cpu time spent up to now is 70.0 secs Computing kpt #: 206 total cpu time spent up to now is 70.3 secs Computing kpt #: 207 total cpu time spent up to now is 70.5 secs Computing kpt #: 208 total cpu time spent up to now is 70.8 secs Computing kpt #: 209 total cpu time spent up to now is 71.1 secs Computing kpt #: 210 total cpu time spent up to now is 71.4 secs Computing kpt #: 211 total cpu time spent up to now is 71.6 secs Computing kpt #: 212 total cpu time spent up to now is 71.9 secs Computing kpt #: 213 total cpu time spent up to now is 72.2 secs Computing kpt #: 214 total cpu time spent up to now is 72.4 secs Computing kpt #: 215 total cpu time spent up to now is 72.7 secs Computing kpt #: 216 total cpu time spent up to now is 73.0 secs Computing kpt #: 217 total cpu time spent up to now is 73.3 secs Computing kpt #: 218 total cpu time spent up to now is 73.6 secs Computing kpt #: 219 total cpu time spent up to now is 73.9 secs Computing kpt #: 220 total cpu time spent up to now is 74.1 secs Computing kpt #: 221 total cpu time spent up to now is 74.4 secs Computing kpt #: 222 total cpu time spent up to now is 74.7 secs Computing kpt #: 223 total cpu time spent up to now is 75.0 secs Computing kpt #: 224 total cpu time spent up to now is 75.3 secs Computing kpt #: 225 total cpu time spent up to now is 75.6 secs Computing kpt #: 226 total cpu time spent up to now is 75.9 secs Computing kpt #: 227 total cpu time spent up to now is 76.2 secs Computing kpt #: 228 total cpu time spent up to now is 76.4 secs Computing kpt #: 229 total cpu time spent up to now is 76.7 secs Computing kpt #: 230 total cpu time spent up to now is 77.0 secs Computing kpt #: 231 total cpu time spent up to now is 77.3 secs Computing kpt #: 232 total cpu time spent up to now is 77.6 secs Computing kpt #: 233 total cpu time spent up to now is 77.9 secs Computing kpt #: 234 total cpu time spent up to now is 78.1 secs Computing kpt #: 235 total cpu time spent up to now is 78.4 secs Computing kpt #: 236 total cpu time spent up to now is 78.7 secs Computing kpt #: 237 total cpu time spent up to now is 79.0 secs Computing kpt #: 238 total cpu time spent up to now is 79.2 secs Computing kpt #: 239 total cpu time spent up to now is 79.5 secs Computing kpt #: 240 total cpu time spent up to now is 79.7 secs Computing kpt #: 241 total cpu time spent up to now is 80.0 secs Computing kpt #: 242 total cpu time spent up to now is 80.2 secs Computing kpt #: 243 total cpu time spent up to now is 80.4 secs Computing kpt #: 244 total cpu time spent up to now is 80.7 secs Computing kpt #: 245 total cpu time spent up to now is 80.9 secs Computing kpt #: 246 total cpu time spent up to now is 81.1 secs Computing kpt #: 247 total cpu time spent up to now is 81.4 secs Computing kpt #: 248 total cpu time spent up to now is 81.6 secs Computing kpt #: 249 total cpu time spent up to now is 81.9 secs Computing kpt #: 250 total cpu time spent up to now is 82.1 secs Computing kpt #: 251 total cpu time spent up to now is 82.4 secs Computing kpt #: 252 total cpu time spent up to now is 82.6 secs Computing kpt #: 253 total cpu time spent up to now is 82.9 secs Computing kpt #: 254 total cpu time spent up to now is 83.2 secs Computing kpt #: 255 total cpu time spent up to now is 83.5 secs Computing kpt #: 256 total cpu time spent up to now is 83.8 secs Computing kpt #: 257 total cpu time spent up to now is 84.1 secs Computing kpt #: 258 total cpu time spent up to now is 84.4 secs Computing kpt #: 259 total cpu time spent up to now is 84.6 secs Computing kpt #: 260 total cpu time spent up to now is 84.8 secs Computing kpt #: 261 total cpu time spent up to now is 85.1 secs Computing kpt #: 262 total cpu time spent up to now is 85.3 secs Computing kpt #: 263 total cpu time spent up to now is 85.5 secs Computing kpt #: 264 total cpu time spent up to now is 85.7 secs Computing kpt #: 265 total cpu time spent up to now is 85.9 secs Computing kpt #: 266 total cpu time spent up to now is 86.1 secs Computing kpt #: 267 total cpu time spent up to now is 86.3 secs Computing kpt #: 268 total cpu time spent up to now is 86.5 secs Computing kpt #: 269 total cpu time spent up to now is 86.7 secs Computing kpt #: 270 total cpu time spent up to now is 87.0 secs Computing kpt #: 271 total cpu time spent up to now is 87.2 secs Computing kpt #: 272 total cpu time spent up to now is 87.4 secs Computing kpt #: 273 total cpu time spent up to now is 87.6 secs Computing kpt #: 274 total cpu time spent up to now is 87.8 secs Computing kpt #: 275 total cpu time spent up to now is 88.0 secs Computing kpt #: 276 total cpu time spent up to now is 88.2 secs Computing kpt #: 277 total cpu time spent up to now is 88.4 secs Computing kpt #: 278 total cpu time spent up to now is 88.6 secs Computing kpt #: 279 total cpu time spent up to now is 88.9 secs Computing kpt #: 280 total cpu time spent up to now is 89.1 secs Computing kpt #: 281 total cpu time spent up to now is 89.3 secs Computing kpt #: 282 total cpu time spent up to now is 89.5 secs Computing kpt #: 283 total cpu time spent up to now is 89.7 secs Computing kpt #: 284 total cpu time spent up to now is 89.9 secs Computing kpt #: 285 total cpu time spent up to now is 90.1 secs Computing kpt #: 286 total cpu time spent up to now is 90.4 secs Computing kpt #: 287 total cpu time spent up to now is 90.6 secs Computing kpt #: 288 total cpu time spent up to now is 90.8 secs Computing kpt #: 289 total cpu time spent up to now is 91.0 secs Computing kpt #: 290 total cpu time spent up to now is 91.2 secs Computing kpt #: 291 total cpu time spent up to now is 91.5 secs Computing kpt #: 292 total cpu time spent up to now is 91.8 secs Computing kpt #: 293 total cpu time spent up to now is 92.0 secs Computing kpt #: 294 total cpu time spent up to now is 92.3 secs Computing kpt #: 295 total cpu time spent up to now is 92.6 secs Computing kpt #: 296 total cpu time spent up to now is 92.9 secs Computing kpt #: 297 total cpu time spent up to now is 93.2 secs ethr = 6.25E-08, avg # of iterations = 31.4 total cpu time spent up to now is 93.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -14.8898 -14.8898 -8.9070 -8.9070 -3.2788 -3.2788 -1.7949 -1.7949 -1.7949 -1.7949 3.1389 3.1389 3.3439 3.3439 3.3439 3.3439 8.4659 8.4659 8.4659 8.4659 8.7152 8.7152 13.0923 13.0923 k = 0.0000 0.0128-0.0000 ( 5719 PWs) bands (ev): -14.8896 -14.8896 -8.9071 -8.9071 -3.2790 -3.2790 -1.7956 -1.7956 -1.7946 -1.7946 3.1379 3.1379 3.3421 3.3421 3.3434 3.3434 8.4670 8.4670 8.4700 8.4700 8.7194 8.7194 13.0906 13.0914 k = 0.0000 0.0256-0.0000 ( 5719 PWs) bands (ev): -14.8891 -14.8891 -8.9074 -8.9074 -3.2795 -3.2795 -1.7978 -1.7978 -1.7937 -1.7937 3.1350 3.1350 3.3366 3.3366 3.3420 3.3420 8.4702 8.4702 8.4823 8.4823 8.7320 8.7320 13.0851 13.0851 k = 0.0000 0.0385-0.0000 ( 5719 PWs) bands (ev): -14.8882 -14.8882 -8.9078 -8.9078 -3.2804 -3.2804 -1.8013 -1.8013 -1.7923 -1.7923 3.1300 3.1300 3.3278 3.3278 3.3397 3.3397 8.4757 8.4757 8.5026 8.5026 8.7529 8.7529 13.0762 13.0762 k = 0.0000 0.0513-0.0000 ( 5715 PWs) bands (ev): -14.8870 -14.8870 -8.9085 -8.9085 -3.2817 -3.2817 -1.8062 -1.8062 -1.7902 -1.7902 3.1226 3.1226 3.3161 3.3161 3.3365 3.3365 8.4832 8.4832 8.5309 8.5309 8.7821 8.7821 13.0641 13.0641 k = 0.0000 0.0641-0.0000 ( 5699 PWs) bands (ev): -14.8855 -14.8855 -8.9094 -8.9094 -3.2833 -3.2833 -1.8124 -1.8124 -1.7876 -1.7876 3.1127 3.1127 3.3018 3.3018 3.3324 3.3324 8.4930 8.4930 8.5669 8.5669 8.8194 8.8194 13.0490 13.0490 k = 0.0000 0.0769-0.0000 ( 5691 PWs) bands (ev): -14.8837 -14.8837 -8.9104 -8.9104 -3.2852 -3.2852 -1.8197 -1.8197 -1.7845 -1.7845 3.0998 3.0998 3.2858 3.2858 3.3275 3.3275 8.5048 8.5048 8.6102 8.6102 8.8647 8.8647 13.0312 13.0312 k = 0.0000 0.0897-0.0000 ( 5691 PWs) bands (ev): -14.8815 -14.8815 -8.9116 -8.9116 -3.2876 -3.2876 -1.8282 -1.8282 -1.7808 -1.7808 3.0834 3.0834 3.2688 3.2688 3.3217 3.3217 8.5188 8.5188 8.6606 8.6606 8.9179 8.9179 13.0111 13.0111 k = 0.0000 0.1026-0.0000 ( 5698 PWs) bands (ev): -14.8790 -14.8790 -8.9130 -8.9130 -3.2903 -3.2903 -1.8376 -1.8376 -1.7767 -1.7767 3.0632 3.0632 3.2515 3.2515 3.3150 3.3150 8.5349 8.5349 8.7175 8.7175 8.9788 8.9788 12.9890 12.9890 k = 0.0000 0.1154-0.0000 ( 5690 PWs) bands (ev): -14.8763 -14.8763 -8.9146 -8.9146 -3.2935 -3.2935 -1.8478 -1.8478 -1.7720 -1.7720 3.0389 3.0389 3.2345 3.2345 3.3077 3.3077 8.5530 8.5530 8.7805 8.7805 9.0473 9.0473 12.9653 12.9653 k = 0.0000 0.1282-0.0000 ( 5690 PWs) bands (ev): -14.8733 -14.8733 -8.9163 -8.9163 -3.2970 -3.2970 -1.8588 -1.8588 -1.7669 -1.7669 3.0105 3.0105 3.2184 3.2184 3.2995 3.2995 8.5731 8.5731 8.8491 8.8491 9.1232 9.1232 12.9405 12.9405 k = 0.0000 0.1410-0.0000 ( 5698 PWs) bands (ev): -14.8700 -14.8700 -8.9182 -8.9182 -3.3009 -3.3009 -1.8703 -1.8703 -1.7613 -1.7613 2.9783 2.9783 3.2031 3.2031 3.2907 3.2907 8.5952 8.5952 8.9225 8.9225 9.2064 9.2064 12.9149 12.9149 k = 0.0000 0.1538-0.0000 ( 5694 PWs) bands (ev): -14.8665 -14.8665 -8.9202 -8.9202 -3.3052 -3.3052 -1.8822 -1.8822 -1.7554 -1.7554 2.9426 2.9426 3.1888 3.1888 3.2813 3.2813 8.6193 8.6193 9.0003 9.0003 9.2969 9.2969 12.8888 12.8888 k = 0.0000 0.1667-0.0000 ( 5670 PWs) bands (ev): -14.8629 -14.8629 -8.9224 -8.9224 -3.3098 -3.3098 -1.8944 -1.8944 -1.7491 -1.7491 2.9040 2.9040 3.1753 3.1753 3.2713 3.2713 8.6452 8.6452 9.0818 9.0818 9.3943 9.3943 12.8627 12.8627 k = 0.0000 0.1795-0.0000 ( 5686 PWs) bands (ev): -14.8590 -14.8590 -8.9247 -8.9247 -3.3149 -3.3149 -1.9068 -1.9068 -1.7424 -1.7424 2.8632 2.8632 3.1624 3.1624 3.2607 3.2607 8.6730 8.6730 9.1664 9.1664 9.4985 9.4985 12.8367 12.8367 k = 0.0000 0.1923-0.0000 ( 5686 PWs) bands (ev): -14.8549 -14.8549 -8.9271 -8.9271 -3.3203 -3.3203 -1.9192 -1.9192 -1.7355 -1.7355 2.8207 2.8207 3.1500 3.1500 3.2497 3.2497 8.7025 8.7025 9.2535 9.2535 9.6093 9.6093 12.8113 12.8113 k = 0.0000 0.2051-0.0000 ( 5698 PWs) bands (ev): -14.8508 -14.8508 -8.9297 -8.9297 -3.3260 -3.3260 -1.9315 -1.9315 -1.7283 -1.7283 2.7769 2.7769 3.1379 3.1379 3.2383 3.2383 8.7338 8.7338 9.3426 9.3426 9.7262 9.7262 12.7866 12.7866 k = 0.0000 0.2179-0.0000 ( 5698 PWs) bands (ev): -14.8465 -14.8465 -8.9323 -8.9323 -3.3321 -3.3321 -1.9436 -1.9436 -1.7209 -1.7209 2.7324 2.7324 3.1260 3.1260 3.2265 3.2265 8.7666 8.7666 9.4332 9.4332 9.8490 9.8490 12.7629 12.7629 k = 0.0000 0.2308-0.0000 ( 5698 PWs) bands (ev): -14.8421 -14.8421 -8.9350 -8.9350 -3.3384 -3.3384 -1.9553 -1.9553 -1.7133 -1.7133 2.6876 2.6876 3.1144 3.1144 3.2145 3.2145 8.8009 8.8009 9.5248 9.5248 9.9771 9.9771 12.7403 12.7403 k = 0.0000 0.2436-0.0000 ( 5698 PWs) bands (ev): -14.8377 -14.8377 -8.9378 -8.9378 -3.3450 -3.3450 -1.9667 -1.9667 -1.7056 -1.7056 2.6427 2.6427 3.1030 3.1030 3.2024 3.2024 8.8366 8.8366 9.6170 9.6170 10.1099 10.1099 12.7190 12.7190 k = 0.0000 0.2564-0.0000 ( 5702 PWs) bands (ev): -14.8333 -14.8333 -8.9406 -8.9406 -3.3518 -3.3518 -1.9776 -1.9776 -1.6979 -1.6979 2.5983 2.5983 3.0918 3.0918 3.1901 3.1901 8.8736 8.8736 9.7093 9.7093 10.2470 10.2470 12.6992 12.6992 k = 0.0000 0.2692-0.0000 ( 5710 PWs) bands (ev): -14.8288 -14.8288 -8.9434 -8.9434 -3.3587 -3.3587 -1.9879 -1.9879 -1.6902 -1.6902 2.5546 2.5546 3.0808 3.0808 3.1778 3.1778 8.9116 8.9116 9.8014 9.8014 10.3877 10.3877 12.6809 12.6809 k = 0.0000 0.2821-0.0000 ( 5706 PWs) bands (ev): -14.8244 -14.8244 -8.9463 -8.9463 -3.3658 -3.3658 -1.9977 -1.9977 -1.6825 -1.6825 2.5118 2.5118 3.0700 3.0700 3.1655 3.1655 8.9506 8.9506 9.8928 9.8928 10.5312 10.5312 12.6641 12.6641 k = 0.0000 0.2949-0.0000 ( 5706 PWs) bands (ev): -14.8201 -14.8201 -8.9491 -8.9491 -3.3729 -3.3729 -2.0068 -2.0068 -1.6748 -1.6748 2.4703 2.4703 3.0595 3.0595 3.1534 3.1534 8.9904 8.9904 9.9831 9.9831 10.6767 10.6767 12.6490 12.6490 k = 0.0000 0.3077-0.0000 ( 5706 PWs) bands (ev): -14.8158 -14.8158 -8.9519 -8.9519 -3.3799 -3.3799 -2.0154 -2.0154 -1.6673 -1.6673 2.4302 2.4302 3.0492 3.0492 3.1415 3.1415 9.0307 9.0307 10.0718 10.0718 10.8234 10.8234 12.6355 12.6355 k = 0.0000 0.3205-0.0000 ( 5718 PWs) bands (ev): -14.8117 -14.8117 -8.9546 -8.9546 -3.3870 -3.3870 -2.0232 -2.0232 -1.6600 -1.6600 2.3917 2.3917 3.0394 3.0394 3.1299 3.1299 9.0712 9.0712 10.1585 10.1585 10.9704 10.9704 12.6235 12.6235 k = 0.0000 0.3333-0.0000 ( 5718 PWs) bands (ev): -14.8077 -14.8077 -8.9573 -8.9573 -3.3938 -3.3938 -2.0304 -2.0304 -1.6530 -1.6530 2.3551 2.3551 3.0299 3.0299 3.1187 3.1187 9.1118 9.1118 10.2428 10.2428 11.1165 11.1165 12.6132 12.6132 k = 0.0000 0.3462-0.0000 ( 5714 PWs) bands (ev): -14.8039 -14.8039 -8.9599 -8.9599 -3.4005 -3.4005 -2.0369 -2.0369 -1.6462 -1.6462 2.3206 2.3206 3.0209 3.0209 3.1079 3.1079 9.1521 9.1521 10.3241 10.3241 11.2607 11.2607 12.6042 12.6043 k = 0.0000 0.3590-0.0000 ( 5722 PWs) bands (ev): -14.8003 -14.8003 -8.9623 -8.9623 -3.4069 -3.4069 -2.0428 -2.0428 -1.6398 -1.6398 2.2883 2.2883 3.0124 3.0124 3.0977 3.0977 9.1918 9.1918 10.4019 10.4019 11.4015 11.4015 12.5967 12.5967 k = 0.0000 0.3718-0.0000 ( 5714 PWs) bands (ev): -14.7969 -14.7969 -8.9646 -8.9646 -3.4129 -3.4129 -2.0481 -2.0481 -1.6337 -1.6337 2.2583 2.2583 3.0044 3.0044 3.0881 3.0881 9.2304 9.2304 10.4757 10.4757 11.5376 11.5376 12.5905 12.5905 k = 0.0000 0.3846-0.0000 ( 5730 PWs) bands (ev): -14.7937 -14.7937 -8.9668 -8.9668 -3.4186 -3.4186 -2.0528 -2.0528 -1.6281 -1.6281 2.2307 2.2307 2.9971 2.9971 3.0792 3.0792 9.2675 9.2675 10.5449 10.5449 11.6675 11.6675 12.5853 12.5854 k = 0.0000 0.3974-0.0000 ( 5734 PWs) bands (ev): -14.7908 -14.7908 -8.9688 -8.9688 -3.4239 -3.4239 -2.0569 -2.0569 -1.6230 -1.6230 2.2058 2.2058 2.9904 2.9904 3.0710 3.0710 9.3028 9.3028 10.6090 10.6090 11.7895 11.7895 12.5148 12.5148 k = 0.0000 0.4103-0.0000 ( 5726 PWs) bands (ev): -14.7882 -14.7882 -8.9706 -8.9706 -3.4286 -3.4286 -2.0604 -2.0604 -1.6183 -1.6183 2.1836 2.1836 2.9843 2.9843 3.0636 3.0636 9.3356 9.3356 10.6674 10.6674 11.9021 11.9021 12.4453 12.4453 k = 0.0000 0.4231-0.0000 ( 5714 PWs) bands (ev): -14.7860 -14.7860 -8.9722 -8.9722 -3.4329 -3.4329 -2.0634 -2.0634 -1.6142 -1.6142 2.1641 2.1641 2.9790 2.9790 3.0571 3.0571 9.3655 9.3655 10.7194 10.7194 12.0036 12.0036 12.3835 12.3835 k = 0.0000 0.4359-0.0000 ( 5698 PWs) bands (ev): -14.7840 -14.7840 -8.9736 -8.9736 -3.4365 -3.4365 -2.0659 -2.0659 -1.6107 -1.6107 2.1475 2.1475 2.9744 2.9744 3.0515 3.0515 9.3920 9.3920 10.7646 10.7646 12.0924 12.0924 12.3300 12.3300 k = 0.0000 0.4487-0.0000 ( 5706 PWs) bands (ev): -14.7824 -14.7824 -8.9747 -8.9747 -3.4395 -3.4395 -2.0679 -2.0679 -1.6078 -1.6078 2.1339 2.1339 2.9707 2.9707 3.0469 3.0469 9.4144 9.4144 10.8024 10.8024 12.1672 12.1672 12.2853 12.2853 k = 0.0000 0.4615-0.0000 ( 5714 PWs) bands (ev): -14.7811 -14.7811 -8.9756 -8.9756 -3.4419 -3.4419 -2.0695 -2.0695 -1.6055 -1.6055 2.1232 2.1232 2.9677 2.9677 3.0433 3.0433 9.4325 9.4325 10.8324 10.8324 12.2267 12.2267 12.2499 12.2499 k = 0.0000 0.4744-0.0000 ( 5714 PWs) bands (ev): -14.7802 -14.7802 -8.9763 -8.9763 -3.4436 -3.4436 -2.0706 -2.0706 -1.6038 -1.6038 2.1155 2.1155 2.9656 2.9656 3.0406 3.0406 9.4457 9.4457 10.8541 10.8541 12.2243 12.2243 12.2699 12.2699 k = 0.0000 0.4872-0.0000 ( 5710 PWs) bands (ev): -14.7796 -14.7796 -8.9767 -8.9767 -3.4447 -3.4447 -2.0712 -2.0712 -1.6028 -1.6028 2.1109 2.1109 2.9643 2.9643 3.0391 3.0391 9.4538 9.4538 10.8672 10.8672 12.2089 12.2089 12.2962 12.2962 k = 0.0000 0.5000-0.0000 ( 5702 PWs) bands (ev): -14.7794 -14.7794 -8.9768 -8.9768 -3.4450 -3.4450 -2.0714 -2.0714 -1.6025 -1.6025 2.1094 2.1094 2.9639 2.9639 3.0385 3.0385 9.4565 9.4565 10.8716 10.8716 12.2037 12.2037 12.3050 12.3050 k = 0.0000 0.5000-0.0000 ( 5702 PWs) bands (ev): -14.7794 -14.7794 -8.9768 -8.9768 -3.4450 -3.4450 -2.0714 -2.0714 -1.6025 -1.6025 2.1094 2.1094 2.9639 2.9639 3.0385 3.0385 9.4565 9.4565 10.8716 10.8716 12.2037 12.2037 12.3050 12.3050 k = 0.0128 0.5000-0.0000 ( 5704 PWs) bands (ev): -14.7793 -14.7793 -8.9766 -8.9766 -3.4455 -3.4455 -2.0722 -2.0722 -1.6036 -1.6036 2.1110 2.1110 2.9638 2.9638 3.0385 3.0385 9.4588 9.4588 10.8717 10.8717 12.1864 12.1864 12.2760 12.2760 k = 0.0256 0.5000-0.0000 ( 5714 PWs) bands (ev): -14.7789 -14.7789 -8.9760 -8.9760 -3.4470 -3.4470 -2.0745 -2.0745 -1.6068 -1.6068 2.1157 2.1157 2.9637 2.9637 3.0385 3.0385 9.4657 9.4657 10.8721 10.8721 12.1074 12.1074 12.2613 12.2613 k = 0.0385 0.5000-0.0000 ( 5706 PWs) bands (ev): -14.7782 -14.7782 -8.9750 -8.9750 -3.4495 -3.4495 -2.0784 -2.0784 -1.6120 -1.6120 2.1236 2.1236 2.9635 2.9635 3.0384 3.0384 9.4769 9.4769 10.8729 10.8729 11.9925 11.9925 12.2738 12.2738 k = 0.0513 0.5000-0.0000 ( 5706 PWs) bands (ev): -14.7772 -14.7772 -8.9735 -8.9735 -3.4529 -3.4529 -2.0840 -2.0840 -1.6190 -1.6190 2.1344 2.1344 2.9632 2.9632 3.0384 3.0384 9.4920 9.4920 10.8747 10.8747 11.8681 11.8681 12.2980 12.2980 k = 0.0641 0.5000-0.0000 ( 5714 PWs) bands (ev): -14.7759 -14.7759 -8.9717 -8.9717 -3.4574 -3.4574 -2.0913 -2.0913 -1.6277 -1.6277 2.1481 2.1481 2.9626 2.9626 3.0387 3.0387 9.5104 9.5104 10.8782 10.8782 11.7410 11.7410 12.3307 12.3307 k = 0.0769 0.5000-0.0000 ( 5714 PWs) bands (ev): -14.7744 -14.7744 -8.9695 -8.9695 -3.4628 -3.4628 -2.1004 -2.1004 -1.6376 -1.6376 2.1645 2.1645 2.9616 2.9616 3.0392 3.0392 9.5315 9.5315 10.8841 10.8841 11.6133 11.6133 12.3711 12.3711 k = 0.0897 0.5000-0.0000 ( 5708 PWs) bands (ev): -14.7727 -14.7727 -8.9669 -8.9669 -3.4691 -3.4691 -2.1114 -2.1114 -1.6485 -1.6485 2.1834 2.1834 2.9603 2.9603 3.0402 3.0402 9.5542 9.5542 10.8934 10.8934 11.4863 11.4863 12.4187 12.4352 k = 0.1026 0.5000-0.0000 ( 5700 PWs) bands (ev): -14.7707 -14.7707 -8.9640 -8.9640 -3.4764 -3.4764 -2.1243 -2.1243 -1.6601 -1.6601 2.2046 2.2046 2.9585 2.9585 3.0417 3.0417 9.5774 9.5774 10.9075 10.9075 11.3603 11.3603 12.3887 12.3887 k = 0.1154 0.5000-0.0000 ( 5704 PWs) bands (ev): -14.7684 -14.7684 -8.9607 -8.9607 -3.4845 -3.4845 -2.1393 -2.1393 -1.6720 -1.6720 2.2279 2.2279 2.9562 2.9562 3.0437 3.0437 9.6000 9.6000 10.9276 10.9276 11.2360 11.2360 12.3382 12.3382 k = 0.1282 0.5000-0.0000 ( 5702 PWs) bands (ev): -14.7660 -14.7660 -8.9571 -8.9571 -3.4936 -3.4936 -2.1564 -2.1564 -1.6838 -1.6838 2.2529 2.2529 2.9534 2.9534 3.0464 3.0464 9.6205 9.6205 10.9551 10.9551 11.1135 11.1135 12.2845 12.2845 k = 0.1410 0.5000-0.0000 ( 5704 PWs) bands (ev): -14.7633 -14.7633 -8.9532 -8.9532 -3.5034 -3.5034 -2.1754 -2.1754 -1.6953 -1.6953 2.2795 2.2795 2.9502 2.9502 3.0498 3.0498 9.6378 9.6378 10.9888 10.9888 10.9960 10.9960 12.2280 12.2280 k = 0.1538 0.5000-0.0000 ( 5700 PWs) bands (ev): -14.7605 -14.7605 -8.9490 -8.9490 -3.5141 -3.5141 -2.1964 -2.1964 -1.7063 -1.7063 2.3074 2.3074 2.9465 2.9465 3.0537 3.0537 9.6508 9.6508 10.8751 10.8751 11.0382 11.0382 12.1694 12.1694 k = 0.1667 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.7575 -14.7575 -8.9445 -8.9445 -3.5256 -3.5256 -2.2193 -2.2193 -1.7165 -1.7165 2.3364 2.3364 2.9425 2.9425 3.0583 3.0583 9.6586 9.6586 10.7598 10.7598 11.0958 11.0958 12.1091 12.1091 k = 0.1795 0.5000-0.0000 ( 5706 PWs) bands (ev): -14.7543 -14.7543 -8.9399 -8.9399 -3.5377 -3.5377 -2.2437 -2.2437 -1.7259 -1.7259 2.3662 2.3662 2.9383 2.9383 3.0633 3.0633 9.6607 9.6607 10.6472 10.6472 11.1650 11.1650 12.0478 12.0478 k = 0.1923 0.5000-0.0000 ( 5710 PWs) bands (ev): -14.7510 -14.7510 -8.9350 -8.9350 -3.5506 -3.5506 -2.2696 -2.2696 -1.7345 -1.7345 2.3966 2.3966 2.9340 2.9340 3.0688 3.0688 9.6571 9.6571 10.5375 10.5375 11.2461 11.2461 11.9859 11.9859 k = 0.2051 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.7477 -14.7477 -8.9300 -8.9300 -3.5640 -3.5640 -2.2966 -2.2966 -1.7421 -1.7421 2.4273 2.4273 2.9295 2.9295 3.0747 3.0747 9.6479 9.6479 10.4310 10.4310 11.3390 11.3390 11.9238 11.9238 k = 0.2179 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.7442 -14.7442 -8.9248 -8.9248 -3.5779 -3.5779 -2.3245 -2.3245 -1.7488 -1.7488 2.4583 2.4583 2.9251 2.9251 3.0809 3.0809 9.6337 9.6337 10.3276 10.3276 11.4432 11.4432 11.8620 11.8620 k = 0.2308 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.7406 -14.7406 -8.9196 -8.9196 -3.5923 -3.5923 -2.3529 -2.3529 -1.7547 -1.7547 2.4892 2.4892 2.9207 2.9207 3.0874 3.0874 9.6150 9.6150 10.2277 10.2277 11.5583 11.5583 11.8007 11.8007 k = 0.2436 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.7371 -14.7371 -8.9142 -8.9142 -3.6070 -3.6070 -2.3817 -2.3817 -1.7598 -1.7598 2.5199 2.5199 2.9165 2.9165 3.0941 3.0941 9.5926 9.5926 10.1313 10.1313 11.6833 11.6833 11.7406 11.7406 k = 0.2564 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.7335 -14.7335 -8.9089 -8.9089 -3.6220 -3.6220 -2.4105 -2.4105 -1.7642 -1.7642 2.5502 2.5502 2.9125 2.9125 3.1009 3.1009 9.5672 9.5672 10.0386 10.0386 11.6809 11.6809 11.8181 11.8181 k = 0.2692 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.7299 -14.7299 -8.9035 -8.9035 -3.6371 -3.6371 -2.4390 -2.4390 -1.7680 -1.7680 2.5799 2.5799 2.9087 2.9087 3.1079 3.1079 9.5394 9.5394 9.9497 9.9497 11.6233 11.6233 11.8258 11.8258 k = 0.2821 0.5000-0.0000 ( 5710 PWs) bands (ev): -14.7263 -14.7263 -8.8982 -8.8982 -3.6524 -3.6524 -2.4671 -2.4671 -1.7711 -1.7711 2.6089 2.6089 2.9051 2.9051 3.1148 3.1148 9.5099 9.5099 9.8648 9.8648 11.5673 11.5673 11.7461 11.7461 k = 0.2949 0.5000-0.0000 ( 5710 PWs) bands (ev): -14.7228 -14.7228 -8.8929 -8.8929 -3.6675 -3.6675 -2.4945 -2.4945 -1.7738 -1.7738 2.6369 2.6369 2.9019 2.9019 3.1218 3.1218 9.4794 9.4794 9.7839 9.7839 11.5134 11.5134 11.6703 11.6703 k = 0.3077 0.5000-0.0000 ( 5706 PWs) bands (ev): -14.7193 -14.7193 -8.8877 -8.8877 -3.6826 -3.6826 -2.5210 -2.5210 -1.7759 -1.7759 2.6640 2.6640 2.8990 2.8990 3.1286 3.1286 9.4483 9.4483 9.7072 9.7072 11.4616 11.4616 11.5987 11.5987 k = 0.3205 0.5000-0.0000 ( 5706 PWs) bands (ev): -14.7160 -14.7160 -8.8827 -8.8827 -3.6973 -3.6973 -2.5465 -2.5465 -1.7777 -1.7777 2.6899 2.6899 2.8964 2.8964 3.1353 3.1353 9.4172 9.4172 9.6349 9.6349 11.4122 11.4122 11.5316 11.5316 k = 0.3333 0.5000-0.0000 ( 5686 PWs) bands (ev): -14.7128 -14.7128 -8.8779 -8.8779 -3.7117 -3.7117 -2.5707 -2.5707 -1.7792 -1.7792 2.7144 2.7144 2.8941 2.8941 3.1419 3.1419 9.3864 9.3864 9.5670 9.5670 11.3653 11.3653 11.4689 11.4689 k = 0.3462 0.5000-0.0000 ( 5706 PWs) bands (ev): -14.7097 -14.7097 -8.8732 -8.8732 -3.7256 -3.7256 -2.5936 -2.5936 -1.7803 -1.7803 2.7376 2.7376 2.8922 2.8922 3.1482 3.1482 9.3565 9.3565 9.5036 9.5036 11.3211 11.3211 11.4107 11.4107 k = 0.3590 0.5000-0.0000 ( 5710 PWs) bands (ev): -14.7068 -14.7068 -8.8688 -8.8688 -3.7388 -3.7388 -2.6150 -2.6150 -1.7812 -1.7812 2.7591 2.7591 2.8907 2.8907 3.1542 3.1542 9.3277 9.3277 9.4448 9.4448 11.2797 11.2797 11.3572 11.3572 k = 0.3718 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.7041 -14.7041 -8.8647 -8.8647 -3.7513 -3.7513 -2.6349 -2.6349 -1.7819 -1.7819 2.7790 2.7790 2.8895 2.8895 3.1598 3.1598 9.3005 9.3005 9.3908 9.3908 11.2412 11.2412 11.3085 11.3085 k = 0.3846 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.7015 -14.7015 -8.8608 -8.8608 -3.7630 -3.7630 -2.6530 -2.6530 -1.7825 -1.7825 2.7969 2.7969 2.8888 2.8888 3.1651 3.1651 9.2749 9.2749 9.3417 9.3417 11.2057 11.2057 11.2645 11.2645 k = 0.3974 0.5000-0.0000 ( 5716 PWs) bands (ev): -14.6992 -14.6992 -8.8573 -8.8573 -3.7738 -3.7738 -2.6695 -2.6695 -1.7828 -1.7828 2.8129 2.8129 2.8886 2.8886 3.1700 3.1700 9.2515 9.2515 9.2975 9.2975 11.1733 11.1733 11.2253 11.2253 k = 0.4103 0.5000-0.0000 ( 5720 PWs) bands (ev): -14.6971 -14.6971 -8.8542 -8.8542 -3.7835 -3.7835 -2.6841 -2.6841 -1.7831 -1.7831 2.8267 2.8267 2.8890 2.8890 3.1744 3.1744 9.2302 9.2302 9.2582 9.2582 11.1442 11.1442 11.1911 11.1911 k = 0.4231 0.5000-0.0000 ( 5728 PWs) bands (ev): -14.6953 -14.6953 -8.8514 -8.8514 -3.7922 -3.7922 -2.6969 -2.6969 -1.7833 -1.7833 2.8381 2.8381 2.8900 2.8900 3.1783 3.1783 9.2114 9.2114 9.2241 9.2241 11.1184 11.1184 11.1617 11.1617 k = 0.4359 0.5000-0.0000 ( 5726 PWs) bands (ev): -14.6937 -14.6937 -8.8490 -8.8490 -3.7996 -3.7996 -2.7078 -2.7078 -1.7834 -1.7834 2.8471 2.8471 2.8917 2.8917 3.1816 3.1816 9.1944 9.1944 9.1959 9.1959 11.0961 11.0961 11.1371 11.1371 k = 0.4487 0.5000-0.0000 ( 5730 PWs) bands (ev): -14.6924 -14.6924 -8.8470 -8.8470 -3.8058 -3.8058 -2.7168 -2.7168 -1.7835 -1.7835 2.8536 2.8536 2.8941 2.8941 3.1844 3.1844 9.1712 9.1712 9.1818 9.1818 11.0775 11.0775 11.1172 11.1172 k = 0.4615 0.5000-0.0000 ( 5730 PWs) bands (ev): -14.6914 -14.6914 -8.8454 -8.8454 -3.8106 -3.8106 -2.7238 -2.7238 -1.7836 -1.7836 2.8579 2.8579 2.8966 2.8966 3.1866 3.1866 9.1527 9.1527 9.1713 9.1713 11.0628 11.0628 11.1019 11.1019 k = 0.4744 0.5000-0.0000 ( 5714 PWs) bands (ev): -14.6906 -14.6906 -8.8443 -8.8443 -3.8141 -3.8141 -2.7288 -2.7288 -1.7836 -1.7836 2.8606 2.8606 2.8990 2.8990 3.1882 3.1882 9.1394 9.1394 9.1636 9.1636 11.0522 11.0522 11.0910 11.0910 k = 0.4872 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.6902 -14.6902 -8.8436 -8.8436 -3.8163 -3.8163 -2.7318 -2.7318 -1.7836 -1.7836 2.8620 2.8620 2.9005 2.9005 3.1892 3.1892 9.1314 9.1314 9.1590 9.1590 11.0458 11.0458 11.0845 11.0845 k = 0.5000 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.6901 -14.6901 -8.8434 -8.8434 -3.8170 -3.8170 -2.7328 -2.7328 -1.7836 -1.7836 2.8625 2.8625 2.9011 2.9011 3.1895 3.1895 9.1287 9.1287 9.1575 9.1575 11.0437 11.0437 11.0823 11.0823 k = 0.5000 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.6901 -14.6901 -8.8434 -8.8434 -3.8170 -3.8170 -2.7328 -2.7328 -1.7836 -1.7836 2.8625 2.8625 2.9011 2.9011 3.1895 3.1895 9.1287 9.1287 9.1575 9.1575 11.0437 11.0437 11.0823 11.0823 k = 0.4907 0.4907-0.0000 ( 5712 PWs) bands (ev): -14.6902 -14.6902 -8.8437 -8.8437 -3.8162 -3.8162 -2.7318 -2.7318 -1.7836 -1.7836 2.8620 2.8620 2.9005 2.9005 3.1891 3.1891 9.1315 9.1315 9.1591 9.1591 11.0459 11.0459 11.0846 11.0846 k = 0.4815 0.4815-0.0000 ( 5722 PWs) bands (ev): -14.6907 -14.6907 -8.8444 -8.8444 -3.8140 -3.8140 -2.7286 -2.7286 -1.7836 -1.7836 2.8604 2.8604 2.8990 2.8990 3.1882 3.1882 9.1394 9.1394 9.1643 9.1643 11.0521 11.0521 11.0918 11.0918 k = 0.4722 0.4722-0.0000 ( 5726 PWs) bands (ev): -14.6914 -14.6914 -8.8455 -8.8455 -3.8104 -3.8104 -2.7234 -2.7234 -1.7836 -1.7836 2.8573 2.8573 2.8970 2.8970 3.1865 3.1865 9.1513 9.1513 9.1741 9.1741 11.0614 11.0614 11.1049 11.1049 k = 0.4630 0.4630-0.0000 ( 5732 PWs) bands (ev): -14.6925 -14.6925 -8.8471 -8.8471 -3.8053 -3.8053 -2.7161 -2.7161 -1.7836 -1.7836 2.8520 2.8520 2.8953 2.8953 3.1843 3.1843 9.1647 9.1647 9.1907 9.1907 11.0727 11.0727 11.1249 11.1249 k = 0.4537 0.4537-0.0000 ( 5728 PWs) bands (ev): -14.6939 -14.6939 -8.8492 -8.8492 -3.7988 -3.7988 -2.7068 -2.7068 -1.7835 -1.7835 2.8440 2.8440 2.8944 2.8944 3.1816 3.1816 9.1782 9.1782 9.2153 9.2153 11.0854 11.0854 11.1523 11.1523 k = 0.4444 0.4444-0.0000 ( 5726 PWs) bands (ev): -14.6956 -14.6956 -8.8516 -8.8516 -3.7910 -3.7910 -2.6955 -2.6955 -1.7835 -1.7835 2.8332 2.8332 2.8947 2.8947 3.1783 3.1783 9.1926 9.1926 9.2467 9.2467 11.0996 11.0996 11.1868 11.1868 k = 0.4352 0.4352-0.0000 ( 5714 PWs) bands (ev): -14.6976 -14.6976 -8.8544 -8.8544 -3.7820 -3.7820 -2.6823 -2.6823 -1.7834 -1.7834 2.8200 2.8200 2.8960 2.8960 3.1747 3.1747 9.2083 9.2083 9.2839 9.2839 11.1155 11.1155 11.2282 11.2282 k = 0.4259 0.4259-0.0000 ( 5716 PWs) bands (ev): -14.6998 -14.6998 -8.8575 -8.8575 -3.7717 -3.7717 -2.6673 -2.6673 -1.7833 -1.7833 2.8048 2.8048 2.8982 2.8982 3.1707 3.1707 9.2257 9.2257 9.3260 9.3260 11.1333 11.1333 11.2760 11.2760 k = 0.4167 0.4167-0.0000 ( 5716 PWs) bands (ev): -14.7024 -14.7024 -8.8609 -8.8609 -3.7604 -3.7604 -2.6504 -2.6504 -1.7832 -1.7832 2.7878 2.7878 2.9010 2.9010 3.1665 3.1665 9.2446 9.2446 9.3726 9.3726 11.1531 11.1531 11.3302 11.3302 k = 0.4074 0.4074-0.0000 ( 5700 PWs) bands (ev): -14.7052 -14.7052 -8.8646 -8.8646 -3.7480 -3.7480 -2.6318 -2.6318 -1.7830 -1.7830 2.7696 2.7696 2.9045 2.9045 3.1621 3.1621 9.2650 9.2650 9.4230 9.4230 11.1750 11.1750 11.3902 11.3902 k = 0.3981 0.3981-0.0000 ( 5694 PWs) bands (ev): -14.7083 -14.7083 -8.8685 -8.8685 -3.7347 -3.7347 -2.6116 -2.6116 -1.7829 -1.7829 2.7504 2.7504 2.9085 2.9085 3.1577 3.1577 9.2865 9.2865 9.4767 9.4767 11.1990 11.1990 11.4560 11.4560 k = 0.3889 0.3889-0.0000 ( 5692 PWs) bands (ev): -14.7117 -14.7117 -8.8725 -8.8725 -3.7205 -3.7205 -2.5900 -2.5900 -1.7827 -1.7827 2.7306 2.7306 2.9130 2.9130 3.1534 3.1534 9.3089 9.3089 9.5328 9.5328 11.2251 11.2251 11.5273 11.5273 k = 0.3796 0.3796-0.0000 ( 5692 PWs) bands (ev): -14.7153 -14.7153 -8.8767 -8.8767 -3.7055 -3.7055 -2.5669 -2.5669 -1.7824 -1.7824 2.7105 2.7105 2.9179 2.9179 3.1492 3.1492 9.3318 9.3318 9.5909 9.5909 11.2534 11.2534 11.6038 11.6038 k = 0.3704 0.3704-0.0000 ( 5692 PWs) bands (ev): -14.7192 -14.7192 -8.8809 -8.8809 -3.6899 -3.6899 -2.5426 -2.5426 -1.7821 -1.7821 2.6905 2.6905 2.9232 2.9232 3.1452 3.1452 9.3548 9.3548 9.6501 9.6501 11.2837 11.2837 11.6853 11.6853 k = 0.3611 0.3611-0.0000 ( 5704 PWs) bands (ev): -14.7233 -14.7233 -8.8851 -8.8851 -3.6738 -3.6738 -2.5171 -2.5171 -1.7817 -1.7817 2.6709 2.6709 2.9289 2.9289 3.1416 3.1416 9.3775 9.3775 9.7098 9.7098 11.3161 11.3161 11.7714 11.7714 k = 0.3519 0.3519-0.0000 ( 5704 PWs) bands (ev): -14.7277 -14.7277 -8.8893 -8.8893 -3.6572 -3.6572 -2.4907 -2.4907 -1.7813 -1.7813 2.6519 2.6519 2.9349 2.9349 3.1384 3.1384 9.3992 9.3992 9.7691 9.7691 11.3505 11.3505 11.8618 11.8618 k = 0.3426 0.3426-0.0000 ( 5692 PWs) bands (ev): -14.7322 -14.7322 -8.8935 -8.8935 -3.6402 -3.6402 -2.4634 -2.4634 -1.7809 -1.7809 2.6340 2.6340 2.9412 2.9412 3.1357 3.1357 9.4195 9.4195 9.8274 9.8274 11.3870 11.3870 11.9562 11.9562 k = 0.3333 0.3333-0.0000 ( 5704 PWs) bands (ev): -14.7370 -14.7370 -8.8975 -8.8975 -3.6229 -3.6229 -2.4355 -2.4355 -1.7803 -1.7803 2.6175 2.6175 2.9477 2.9477 3.1336 3.1336 9.4375 9.4375 9.8837 9.8837 11.4253 11.4253 12.0542 12.0542 k = 0.3241 0.3241-0.0000 ( 5698 PWs) bands (ev): -14.7419 -14.7419 -8.9014 -8.9014 -3.6055 -3.6055 -2.4071 -2.4071 -1.7797 -1.7797 2.6025 2.6025 2.9546 2.9546 3.1322 3.1322 9.4528 9.4528 9.9374 9.9374 11.4656 11.4656 11.9591 11.9591 k = 0.3148 0.3148-0.0000 ( 5708 PWs) bands (ev): -14.7470 -14.7470 -8.9051 -8.9051 -3.5880 -3.5880 -2.3783 -2.3783 -1.7790 -1.7790 2.5894 2.5894 2.9616 2.9616 3.1316 3.1316 9.4645 9.4645 9.9876 9.9876 11.5073 11.5073 11.7926 11.7926 k = 0.3056 0.3056-0.0000 ( 5708 PWs) bands (ev): -14.7522 -14.7522 -8.9087 -8.9087 -3.5705 -3.5705 -2.3494 -2.3494 -1.7783 -1.7783 2.5784 2.5784 2.9689 2.9689 3.1317 3.1317 9.4719 9.4719 10.0335 10.0335 11.5481 11.5481 11.6313 11.6313 k = 0.2963 0.2963-0.0000 ( 5716 PWs) bands (ev): -14.7576 -14.7576 -8.9119 -8.9119 -3.5530 -3.5530 -2.3204 -2.3204 -1.7775 -1.7775 2.5697 2.5697 2.9764 2.9764 3.1326 3.1326 9.4746 9.4746 10.0744 10.0744 11.4614 11.4614 11.6016 11.6016 k = 0.2870 0.2870-0.0000 ( 5716 PWs) bands (ev): -14.7632 -14.7632 -8.9149 -8.9149 -3.5358 -3.5358 -2.2915 -2.2915 -1.7767 -1.7767 2.5637 2.5637 2.9841 2.9841 3.1344 3.1344 9.4719 9.4719 10.1094 10.1094 11.3032 11.3032 11.6477 11.6477 k = 0.2778 0.2778-0.0000 ( 5718 PWs) bands (ev): -14.7688 -14.7688 -8.9176 -8.9176 -3.5187 -3.5187 -2.2629 -2.2629 -1.7758 -1.7758 2.5603 2.5603 2.9920 2.9920 3.1371 3.1371 9.4635 9.4635 10.1377 10.1377 11.1464 11.1464 11.6967 11.6967 k = 0.2685 0.2685-0.0000 ( 5718 PWs) bands (ev): -14.7745 -14.7745 -8.9200 -8.9200 -3.5020 -3.5020 -2.2346 -2.2346 -1.7749 -1.7749 2.5599 2.5599 3.0001 3.0001 3.1407 3.1407 9.4492 9.4492 10.1584 10.1584 10.9922 10.9922 11.7475 11.7475 k = 0.2593 0.2593-0.0000 ( 5714 PWs) bands (ev): -14.7802 -14.7802 -8.9221 -8.9221 -3.4857 -3.4857 -2.2069 -2.2069 -1.7741 -1.7741 2.5624 2.5624 3.0084 3.0084 3.1451 3.1451 9.4291 9.4291 10.1706 10.1706 10.8410 10.8410 11.8000 11.8000 k = 0.2500 0.2500-0.0000 ( 5700 PWs) bands (ev): -14.7861 -14.7861 -8.9239 -8.9239 -3.4698 -3.4698 -2.1798 -2.1798 -1.7732 -1.7732 2.5681 2.5681 3.0169 3.0169 3.1503 3.1503 9.4034 9.4034 10.1733 10.1733 10.6929 10.6929 11.8538 11.8538 k = 0.2407 0.2407-0.0000 ( 5718 PWs) bands (ev): -14.7919 -14.7919 -8.9254 -8.9254 -3.4544 -3.4544 -2.1534 -2.1534 -1.7724 -1.7724 2.5769 2.5769 3.0256 3.0256 3.1564 3.1564 9.3723 9.3723 10.1660 10.1660 10.5482 10.5482 11.9091 11.9091 k = 0.2315 0.2315-0.0000 ( 5718 PWs) bands (ev): -14.7977 -14.7977 -8.9265 -8.9265 -3.4396 -3.4396 -2.1277 -2.1277 -1.7717 -1.7717 2.5889 2.5889 3.0345 3.0345 3.1631 3.1631 9.3365 9.3365 10.1479 10.1479 10.4071 10.4071 11.9655 11.9655 k = 0.2222 0.2222-0.0000 ( 5718 PWs) bands (ev): -14.8036 -14.8036 -8.9273 -8.9273 -3.4254 -3.4254 -2.1029 -2.1029 -1.7712 -1.7712 2.6039 2.6039 3.0437 3.0437 3.1705 3.1705 9.2966 9.2966 10.1187 10.1187 10.2701 10.2701 12.0231 12.0231 k = 0.2130 0.2130-0.0000 ( 5716 PWs) bands (ev): -14.8094 -14.8094 -8.9278 -8.9278 -3.4118 -3.4118 -2.0789 -2.0789 -1.7707 -1.7707 2.6221 2.6221 3.0532 3.0532 3.1786 3.1786 9.2532 9.2532 10.0764 10.0764 10.1394 10.1394 12.0816 12.0816 k = 0.2037 0.2037-0.0000 ( 5714 PWs) bands (ev): -14.8151 -14.8151 -8.9280 -8.9280 -3.3989 -3.3989 -2.0558 -2.0558 -1.7704 -1.7704 2.6432 2.6432 3.0630 3.0630 3.1871 3.1871 9.2071 9.2071 9.9950 9.9950 10.0420 10.0420 12.1409 12.1409 k = 0.1944 0.1944-0.0000 ( 5712 PWs) bands (ev): -14.8208 -14.8208 -8.9280 -8.9280 -3.3867 -3.3867 -2.0337 -2.0337 -1.7704 -1.7704 2.6671 2.6671 3.0730 3.0730 3.1961 3.1961 9.1588 9.1588 9.8741 9.8741 9.9793 9.9793 12.2009 12.2009 k = 0.1852 0.1852-0.0000 ( 5714 PWs) bands (ev): -14.8263 -14.8263 -8.9276 -8.9276 -3.3751 -3.3751 -2.0125 -2.0125 -1.7705 -1.7705 2.6935 2.6935 3.0834 3.0834 3.2054 3.2054 9.1092 9.1092 9.7534 9.7534 9.9130 9.9130 12.2612 12.2612 k = 0.1759 0.1759-0.0000 ( 5718 PWs) bands (ev): -14.8318 -14.8318 -8.9271 -8.9271 -3.3644 -3.3644 -1.9922 -1.9922 -1.7709 -1.7709 2.7222 2.7222 3.0941 3.0941 3.2150 3.2150 9.0588 9.0588 9.6364 9.6364 9.8409 9.8409 12.3219 12.3219 k = 0.1667 0.1667-0.0000 ( 5702 PWs) bands (ev): -14.8371 -14.8371 -8.9263 -8.9263 -3.3543 -3.3543 -1.9729 -1.9729 -1.7715 -1.7715 2.7530 2.7530 3.1052 3.1052 3.2248 3.2248 9.0082 9.0082 9.5238 9.5238 9.7641 9.7641 12.3826 12.3826 k = 0.1574 0.1574-0.0000 ( 5706 PWs) bands (ev): -14.8422 -14.8422 -8.9253 -8.9253 -3.3450 -3.3450 -1.9545 -1.9545 -1.7723 -1.7723 2.7854 2.7854 3.1166 3.1166 3.2347 3.2347 8.9580 8.9580 9.4159 9.4159 9.6836 9.6836 12.4431 12.4431 k = 0.1481 0.1481-0.0000 ( 5701 PWs) bands (ev): -14.8472 -14.8472 -8.9242 -8.9242 -3.3364 -3.3364 -1.9370 -1.9370 -1.7734 -1.7734 2.8190 2.8190 3.1285 3.1285 3.2446 3.2446 8.9086 8.9086 9.3128 9.3128 9.6007 9.6007 12.5031 12.5031 k = 0.1389 0.1389-0.0000 ( 5697 PWs) bands (ev): -14.8520 -14.8520 -8.9229 -8.9229 -3.3285 -3.3285 -1.9205 -1.9205 -1.7746 -1.7746 2.8534 2.8534 3.1408 3.1408 3.2545 3.2545 8.8605 8.8605 9.2149 9.2149 9.5167 9.5167 12.5624 12.5624 k = 0.1296 0.1296-0.0000 ( 5693 PWs) bands (ev): -14.8565 -14.8565 -8.9215 -8.9215 -3.3213 -3.3213 -1.9049 -1.9049 -1.7761 -1.7761 2.8879 2.8879 3.1536 3.1536 3.2642 3.2642 8.8140 8.8140 9.1222 9.1222 9.4326 9.4326 12.6207 12.6207 k = 0.1204 0.1204-0.0000 ( 5701 PWs) bands (ev): -14.8609 -14.8609 -8.9201 -8.9201 -3.3148 -3.3148 -1.8903 -1.8903 -1.7777 -1.7777 2.9221 2.9221 3.1671 3.1671 3.2737 3.2737 8.7694 8.7694 9.0350 9.0350 9.3495 9.3495 12.6775 12.6775 k = 0.1111 0.1111-0.0000 ( 5695 PWs) bands (ev): -14.8649 -14.8649 -8.9186 -8.9186 -3.3089 -3.3089 -1.8767 -1.8767 -1.7794 -1.7794 2.9552 2.9552 3.1813 3.1813 3.2829 3.2829 8.7272 8.7272 8.9534 8.9534 9.2682 9.2682 12.7325 12.7325 k = 0.1019 0.1019-0.0000 ( 5699 PWs) bands (ev): -14.8688 -14.8688 -8.9171 -8.9171 -3.3037 -3.3037 -1.8640 -1.8640 -1.7813 -1.7813 2.9866 2.9866 3.1964 3.1964 3.2916 3.2916 8.6875 8.6875 8.8775 8.8775 9.1898 9.1898 12.7853 12.7853 k = 0.0926 0.0926-0.0000 ( 5695 PWs) bands (ev): -14.8723 -14.8723 -8.9156 -8.9156 -3.2990 -3.2990 -1.8523 -1.8523 -1.7831 -1.7831 3.0156 3.0156 3.2125 3.2125 3.3000 3.3000 8.6505 8.6505 8.8077 8.8077 9.1151 9.1151 12.8354 12.8354 k = 0.0833 0.0833-0.0000 ( 5703 PWs) bands (ev): -14.8755 -14.8755 -8.9142 -8.9142 -3.2949 -3.2949 -1.8416 -1.8416 -1.7850 -1.7850 3.0416 3.0416 3.2295 3.2295 3.3078 3.3078 8.6166 8.6166 8.7439 8.7439 9.0448 9.0448 12.8823 12.8823 k = 0.0741 0.0741-0.0000 ( 5697 PWs) bands (ev): -14.8785 -14.8785 -8.9128 -8.9128 -3.2914 -3.2914 -1.8320 -1.8320 -1.7868 -1.7868 3.0643 3.0643 3.2474 3.2474 3.3149 3.3149 8.5857 8.5857 8.6864 8.6864 8.9798 8.9798 12.9255 12.9255 k = 0.0648 0.0648-0.0000 ( 5691 PWs) bands (ev): -14.8811 -14.8811 -8.9115 -8.9115 -3.2883 -3.2883 -1.8234 -1.8234 -1.7885 -1.7885 3.0835 3.0835 3.2655 3.2655 3.3214 3.3214 8.5582 8.5582 8.6353 8.6353 8.9206 8.9206 12.9645 12.9645 k = 0.0556 0.0556-0.0000 ( 5695 PWs) bands (ev): -14.8834 -14.8834 -8.9104 -8.9104 -3.2857 -3.2857 -1.8159 -1.8159 -1.7901 -1.7901 3.0994 3.0994 3.2833 3.2833 3.3272 3.3272 8.5340 8.5340 8.5907 8.5907 8.8679 8.8679 12.9987 12.9987 k = 0.0463 0.0463-0.0000 ( 5701 PWs) bands (ev): -14.8853 -14.8853 -8.9094 -8.9094 -3.2835 -3.2835 -1.8096 -1.8096 -1.7915 -1.7915 3.1122 3.1122 3.3000 3.3000 3.3322 3.3322 8.5134 8.5134 8.5528 8.5528 8.8224 8.8224 13.0278 13.0278 k = 0.0370 0.0370-0.0000 ( 5715 PWs) bands (ev): -14.8869 -14.8869 -8.9085 -8.9085 -3.2818 -3.2818 -1.8043 -1.8043 -1.7927 -1.7927 3.1222 3.1222 3.3148 3.3148 3.3364 3.3364 8.4964 8.4964 8.5216 8.5216 8.7844 8.7844 13.0514 13.0514 k = 0.0278 0.0278-0.0000 ( 5723 PWs) bands (ev): -14.8882 -14.8882 -8.9079 -8.9079 -3.2805 -3.2805 -1.8002 -1.8002 -1.7936 -1.7936 3.1296 3.1296 3.3271 3.3271 3.3396 3.3396 8.4831 8.4831 8.4973 8.4973 8.7543 8.7543 13.0695 13.0695 k = 0.0185 0.0185-0.0000 ( 5723 PWs) bands (ev): -14.8891 -14.8891 -8.9074 -8.9074 -3.2796 -3.2796 -1.7973 -1.7973 -1.7943 -1.7943 3.1348 3.1348 3.3363 3.3363 3.3420 3.3420 8.4736 8.4736 8.4799 8.4799 8.7327 8.7327 13.0822 13.0823 k = 0.0093 0.0093-0.0000 ( 5723 PWs) bands (ev): -14.8896 -14.8896 -8.9071 -8.9071 -3.2790 -3.2790 -1.7955 -1.7955 -1.7948 -1.7948 3.1379 3.1379 3.3420 3.3420 3.3434 3.3434 8.4678 8.4678 8.4694 8.4694 8.7196 8.7196 13.0900 13.0903 k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -14.8898 -14.8898 -8.9070 -8.9070 -3.2788 -3.2788 -1.7949 -1.7949 -1.7949 -1.7949 3.1389 3.1389 3.3439 3.3439 3.3439 3.3439 8.4659 8.4659 8.4659 8.4659 8.7152 8.7152 13.0923 13.0923 k = 0.0000 0.0000 0.0000 ( 5743 PWs) bands (ev): -14.8898 -14.8898 -8.9070 -8.9070 -3.2788 -3.2788 -1.7949 -1.7949 -1.7949 -1.7949 3.1389 3.1389 3.3439 3.3439 3.3439 3.3439 8.4659 8.4659 8.4659 8.4659 8.7152 8.7152 13.0923 13.0923 k = 0.0076 0.0076 0.0076 ( 5719 PWs) bands (ev): -14.8896 -14.8896 -8.9071 -8.9071 -3.2790 -3.2790 -1.7954 -1.7954 -1.7948 -1.7948 3.1379 3.1379 3.3420 3.3420 3.3434 3.3434 8.4686 8.4686 8.4687 8.4687 8.7196 8.7196 13.0896 13.0898 k = 0.0152 0.0152 0.0152 ( 5719 PWs) bands (ev): -14.8891 -14.8891 -8.9074 -8.9074 -3.2796 -3.2796 -1.7970 -1.7970 -1.7946 -1.7946 3.1348 3.1348 3.3363 3.3363 3.3420 3.3420 8.4766 8.4766 8.4769 8.4769 8.7327 8.7327 13.0817 13.0817 k = 0.0227 0.0227 0.0227 ( 5719 PWs) bands (ev): -14.8882 -14.8882 -8.9079 -8.9079 -3.2805 -3.2805 -1.7996 -1.7996 -1.7943 -1.7943 3.1296 3.1296 3.3271 3.3271 3.3396 3.3396 8.4899 8.4899 8.4907 8.4907 8.7544 8.7544 13.0684 13.0685 k = 0.0303 0.0303 0.0303 ( 5707 PWs) bands (ev): -14.8869 -14.8869 -8.9085 -8.9085 -3.2818 -3.2818 -1.8032 -1.8032 -1.7939 -1.7939 3.1222 3.1222 3.3148 3.3148 3.3363 3.3363 8.5085 8.5085 8.5100 8.5100 8.7845 8.7845 13.0499 13.0499 k = 0.0379 0.0379 0.0379 ( 5707 PWs) bands (ev): -14.8853 -14.8853 -8.9094 -8.9094 -3.2836 -3.2836 -1.8078 -1.8078 -1.7935 -1.7935 3.1124 3.1124 3.2999 3.2999 3.3320 3.3320 8.5324 8.5324 8.5347 8.5347 8.8224 8.8224 13.0261 13.0261 k = 0.0455 0.0455 0.0455 ( 5695 PWs) bands (ev): -14.8833 -14.8833 -8.9104 -8.9104 -3.2858 -3.2858 -1.8134 -1.8134 -1.7931 -1.7931 3.1000 3.1000 3.2832 3.2832 3.3268 3.3268 8.5614 8.5614 8.5647 8.5647 8.8678 8.8678 12.9971 12.9971 k = 0.0530 0.0530 0.0530 ( 5686 PWs) bands (ev): -14.8810 -14.8810 -8.9115 -8.9115 -3.2884 -3.2884 -1.8199 -1.8199 -1.7928 -1.7928 3.0848 3.0848 3.2653 3.2653 3.3207 3.3207 8.5955 8.5955 8.6000 8.6000 8.9201 8.9201 12.9631 12.9631 k = 0.0606 0.0606 0.0606 ( 5686 PWs) bands (ev): -14.8784 -14.8784 -8.9127 -8.9127 -3.2915 -3.2915 -1.8274 -1.8274 -1.7928 -1.7928 3.0668 3.0668 3.2468 3.2468 3.3136 3.3136 8.6347 8.6347 8.6405 8.6405 8.9788 8.9788 12.9241 12.9241 k = 0.0682 0.0682 0.0682 ( 5686 PWs) bands (ev): -14.8754 -14.8754 -8.9140 -8.9140 -3.2952 -3.2952 -1.8357 -1.8357 -1.7930 -1.7930 3.0461 3.0461 3.2283 3.2283 3.3056 3.3056 8.6787 8.6787 8.6861 8.6861 9.0432 9.0432 12.8804 12.8804 k = 0.0758 0.0758 0.0758 ( 5686 PWs) bands (ev): -14.8721 -14.8721 -8.9153 -8.9153 -3.2994 -3.2994 -1.8449 -1.8449 -1.7937 -1.7937 3.0230 3.0230 3.2101 3.2101 3.2967 3.2967 8.7276 8.7276 8.7366 8.7366 9.1128 9.1128 12.8322 12.8322 k = 0.0833 0.0833 0.0833 ( 5686 PWs) bands (ev): -14.8685 -14.8685 -8.9166 -8.9166 -3.3041 -3.3041 -1.8549 -1.8549 -1.7950 -1.7950 2.9979 2.9979 3.1924 3.1924 3.2869 3.2869 8.7811 8.7811 8.7921 8.7921 9.1870 9.1870 12.7801 12.7801 k = 0.0909 0.0909 0.0909 ( 5689 PWs) bands (ev): -14.8646 -14.8646 -8.9179 -8.9179 -3.3094 -3.3094 -1.8656 -1.8656 -1.7969 -1.7969 2.9716 2.9716 3.1751 3.1751 3.2762 3.2762 8.8392 8.8392 8.8522 8.8522 9.2651 9.2651 12.7244 12.7244 k = 0.0985 0.0985 0.0985 ( 5695 PWs) bands (ev): -14.8604 -14.8604 -8.9192 -8.9192 -3.3154 -3.3154 -1.8771 -1.8771 -1.7997 -1.7997 2.9447 2.9447 3.1580 3.1580 3.2646 3.2646 8.9017 8.9017 8.9170 8.9170 9.3466 9.3466 12.6655 12.6655 k = 0.1061 0.1061 0.1061 ( 5695 PWs) bands (ev): -14.8560 -14.8560 -8.9203 -8.9203 -3.3220 -3.3220 -1.8892 -1.8892 -1.8034 -1.8034 2.9179 2.9179 3.1411 3.1411 3.2521 3.2521 8.9685 8.9685 8.9862 8.9862 9.4310 9.4310 12.6041 12.6041 k = 0.1136 0.1136 0.1136 ( 5725 PWs) bands (ev): -14.8513 -14.8513 -8.9214 -8.9214 -3.3292 -3.3292 -1.9019 -1.9019 -1.8081 -1.8081 2.8919 2.8919 3.1241 3.1241 3.2388 3.2388 9.0394 9.0394 9.0597 9.0597 9.5177 9.5177 12.5407 12.5407 k = 0.1212 0.1212 0.1212 ( 5725 PWs) bands (ev): -14.8463 -14.8463 -8.9222 -8.9222 -3.3370 -3.3370 -1.9152 -1.9152 -1.8141 -1.8141 2.8674 2.8674 3.1069 3.1069 3.2245 3.2245 9.1143 9.1143 9.1373 9.1373 9.6062 9.6062 12.4758 12.4758 k = 0.1288 0.1288 0.1288 ( 5725 PWs) bands (ev): -14.8411 -14.8411 -8.9229 -8.9229 -3.3456 -3.3456 -1.9290 -1.9290 -1.8213 -1.8213 2.8447 2.8447 3.0895 3.0895 3.2094 3.2094 9.1929 9.1929 9.2189 9.2189 9.6962 9.6962 12.4100 12.4100 k = 0.1364 0.1364 0.1364 ( 5725 PWs) bands (ev): -14.8357 -14.8357 -8.9233 -8.9233 -3.3547 -3.3547 -1.9432 -1.9432 -1.8299 -1.8299 2.8243 2.8243 3.0717 3.0717 3.1933 3.1933 9.2752 9.2752 9.3043 9.3043 9.7873 9.7873 12.3439 12.3439 k = 0.1439 0.1439 0.1439 ( 5719 PWs) bands (ev): -14.8301 -14.8301 -8.9235 -8.9235 -3.3645 -3.3645 -1.9578 -1.9578 -1.8400 -1.8400 2.8065 2.8065 3.0534 3.0534 3.1764 3.1764 9.3610 9.3610 9.3934 9.3934 9.8790 9.8790 12.2779 12.2779 k = 0.1515 0.1515 0.1515 ( 5725 PWs) bands (ev): -14.8243 -14.8243 -8.9234 -8.9234 -3.3749 -3.3749 -1.9727 -1.9727 -1.8515 -1.8515 2.7916 2.7916 3.0347 3.0347 3.1587 3.1587 9.4500 9.4500 9.4859 9.4859 9.9709 9.9709 12.2126 12.2126 k = 0.1591 0.1591 0.1591 ( 5725 PWs) bands (ev): -14.8184 -14.8184 -8.9230 -8.9230 -3.3858 -3.3858 -1.9879 -1.9879 -1.8646 -1.8646 2.7797 2.7797 3.0154 3.0154 3.1400 3.1400 9.5420 9.5420 9.5816 9.5816 10.0628 10.0628 12.1483 12.1483 k = 0.1667 0.1667 0.1667 ( 5731 PWs) bands (ev): -14.8123 -14.8123 -8.9223 -8.9223 -3.3974 -3.3974 -2.0034 -2.0034 -1.8792 -1.8792 2.7709 2.7709 2.9956 2.9956 3.1205 3.1205 9.6369 9.6369 9.6805 9.6805 10.1543 10.1543 12.0856 12.0856 k = 0.1742 0.1742 0.1742 ( 5725 PWs) bands (ev): -14.8060 -14.8060 -8.9212 -8.9212 -3.4094 -3.4094 -2.0190 -2.0190 -1.8953 -1.8953 2.7650 2.7650 2.9752 2.9752 3.1001 3.1001 9.7345 9.7345 9.7822 9.7822 10.2448 10.2448 12.0246 12.0246 k = 0.1818 0.1818 0.1818 ( 5728 PWs) bands (ev): -14.7997 -14.7997 -8.9198 -8.9198 -3.4220 -3.4220 -2.0347 -2.0347 -1.9127 -1.9127 2.7621 2.7621 2.9543 2.9543 3.0789 3.0789 9.8345 9.8345 9.8866 9.8866 10.3340 10.3340 11.9659 11.9659 k = 0.1894 0.1894 0.1894 ( 5722 PWs) bands (ev): -14.7932 -14.7932 -8.9180 -8.9180 -3.4350 -3.4350 -2.0505 -2.0505 -1.9315 -1.9315 2.7619 2.7619 2.9329 2.9329 3.0568 3.0568 9.9368 9.9368 9.9934 9.9934 10.4211 10.4211 11.9096 11.9096 k = 0.1970 0.1970 0.1970 ( 5701 PWs) bands (ev): -14.7867 -14.7867 -8.9158 -8.9158 -3.4485 -3.4485 -2.0663 -2.0663 -1.9515 -1.9515 2.7641 2.7641 2.9110 2.9110 3.0340 3.0340 10.0410 10.0410 10.1026 10.1026 10.5052 10.5052 11.8560 11.8560 k = 0.2045 0.2045 0.2045 ( 5707 PWs) bands (ev): -14.7801 -14.7801 -8.9133 -8.9133 -3.4623 -3.4623 -2.0820 -2.0820 -1.9726 -1.9726 2.7683 2.7683 2.8888 2.8888 3.0103 3.0103 10.1469 10.1469 10.2138 10.2138 10.5850 10.5850 11.8053 11.8053 k = 0.2121 0.2121 0.2121 ( 5713 PWs) bands (ev): -14.7734 -14.7734 -8.9104 -8.9104 -3.4764 -3.4764 -2.0977 -2.0977 -1.9946 -1.9946 2.7738 2.7738 2.8665 2.8665 2.9859 2.9859 10.2543 10.2543 10.3268 10.3268 10.6586 10.6586 11.7577 11.7577 k = 0.2197 0.2197 0.2197 ( 5710 PWs) bands (ev): -14.7667 -14.7667 -8.9071 -8.9071 -3.4907 -3.4907 -2.1133 -2.1133 -2.0174 -2.0174 2.7795 2.7795 2.8449 2.8449 2.9607 2.9607 10.3628 10.3628 10.4415 10.4415 10.7231 10.7231 11.7134 11.7134 k = 0.2273 0.2273 0.2273 ( 5704 PWs) bands (ev): -14.7600 -14.7600 -8.9035 -8.9035 -3.5053 -3.5053 -2.1286 -2.1286 -2.0407 -2.0407 2.7822 2.7822 2.8270 2.8270 2.9348 2.9348 10.4721 10.4721 10.5575 10.5575 10.7746 10.7746 11.6724 11.6762 k = 0.2348 0.2348 0.2348 ( 5698 PWs) bands (ev): -14.7532 -14.7532 -8.8996 -8.8996 -3.5200 -3.5200 -2.1438 -2.1438 -2.0644 -2.0644 2.7742 2.7742 2.8197 2.8197 2.9083 2.9083 10.5816 10.5816 10.6747 10.6747 10.8085 10.8085 11.6349 11.6349 k = 0.2424 0.2424 0.2424 ( 5704 PWs) bands (ev): -14.7465 -14.7465 -8.8953 -8.8953 -3.5348 -3.5348 -2.1588 -2.1588 -2.0883 -2.0883 2.7550 2.7550 2.8231 2.8231 2.8812 2.8812 10.6899 10.6899 10.7927 10.7927 10.8215 10.8215 11.6010 11.6010 k = 0.2500 0.2500 0.2500 ( 5692 PWs) bands (ev): -14.7398 -14.7398 -8.8908 -8.8908 -3.5496 -3.5496 -2.1734 -2.1734 -2.1123 -2.1123 2.7315 2.7315 2.8299 2.8299 2.8535 2.8535 10.7804 10.7804 10.8287 10.8287 10.9112 10.9112 11.5708 11.5708 k = 0.2576 0.2576 0.2576 ( 5704 PWs) bands (ev): -14.7332 -14.7332 -8.8860 -8.8860 -3.5644 -3.5644 -2.1878 -2.1878 -2.1361 -2.1361 2.7064 2.7064 2.8253 2.8253 2.8370 2.8370 10.7690 10.7690 10.9172 10.9172 11.0298 11.0298 11.5446 11.5446 k = 0.2652 0.2652 0.2652 ( 5704 PWs) bands (ev): -14.7266 -14.7266 -8.8809 -8.8809 -3.5790 -3.5790 -2.2018 -2.2018 -2.1596 -2.1596 2.6804 2.6804 2.7967 2.7967 2.8432 2.8432 10.7267 10.7267 11.0216 11.0216 11.1476 11.1476 11.5229 11.5229 k = 0.2727 0.2727 0.2727 ( 5722 PWs) bands (ev): -14.7200 -14.7200 -8.8757 -8.8757 -3.5935 -3.5935 -2.2155 -2.2155 -2.1825 -2.1825 2.6539 2.6539 2.7677 2.7677 2.8475 2.8475 10.6771 10.6771 11.1229 11.1229 11.2625 11.2625 11.5076 11.5076 k = 0.2803 0.2803 0.2803 ( 5728 PWs) bands (ev): -14.7136 -14.7136 -8.8702 -8.8702 -3.6077 -3.6077 -2.2288 -2.2288 -2.2049 -2.2049 2.6271 2.6271 2.7385 2.7385 2.8496 2.8496 10.6267 10.6267 11.2156 11.2156 11.3656 11.3656 11.5074 11.5074 k = 0.2879 0.2879 0.2879 ( 5740 PWs) bands (ev): -14.7072 -14.7072 -8.8647 -8.8647 -3.6216 -3.6216 -2.2416 -2.2416 -2.2264 -2.2264 2.6000 2.6000 2.7090 2.7090 2.8489 2.8489 10.5795 10.5795 11.2910 11.2910 11.4222 11.4222 11.5547 11.5548 k = 0.2955 0.2955 0.2955 ( 5740 PWs) bands (ev): -14.7009 -14.7009 -8.8590 -8.8590 -3.6352 -3.6352 -2.2541 -2.2541 -2.2471 -2.2471 2.5728 2.5728 2.6794 2.6794 2.8451 2.8451 10.5381 10.5381 11.3402 11.3402 11.4304 11.4304 11.6051 11.6051 k = 0.3030 0.3030 0.3030 ( 5740 PWs) bands (ev): -14.6948 -14.6948 -8.8532 -8.8532 -3.6484 -3.6484 -2.2667 -2.2667 -2.2661 -2.2661 2.5456 2.5456 2.6497 2.6497 2.8379 2.8379 10.5042 10.5042 11.3655 11.3655 11.4280 11.4280 11.6813 11.6813 k = 0.3106 0.3106 0.3106 ( 5740 PWs) bands (ev): -14.6888 -14.6888 -8.8474 -8.8474 -3.6611 -3.6611 -2.2852 -2.2852 -2.2776 -2.2776 2.5184 2.5184 2.6201 2.6201 2.8271 2.8271 10.4789 10.4789 11.3780 11.3780 11.4249 11.4249 11.7720 11.7720 k = 0.3182 0.3182 0.3182 ( 5746 PWs) bands (ev): -14.6829 -14.6829 -8.8417 -8.8417 -3.6732 -3.6732 -2.3026 -2.3026 -2.2887 -2.2887 2.4914 2.4914 2.5907 2.5907 2.8125 2.8125 10.4630 10.4630 11.3854 11.3854 11.4232 11.4232 11.8691 11.8691 k = 0.3258 0.3258 0.3258 ( 5740 PWs) bands (ev): -14.6772 -14.6772 -8.8359 -8.8359 -3.6848 -3.6848 -2.3187 -2.3187 -2.2993 -2.2993 2.4646 2.4646 2.5615 2.5615 2.7943 2.7943 10.4568 10.4568 11.3914 11.3914 11.4233 11.4233 11.9685 11.9685 k = 0.3333 0.3333 0.3333 ( 5746 PWs) bands (ev): -14.6716 -14.6716 -8.8302 -8.8302 -3.6959 -3.6959 -2.3335 -2.3335 -2.3094 -2.3094 2.4381 2.4381 2.5326 2.5326 2.7723 2.7723 10.4604 10.4604 11.3975 11.3975 11.4253 11.4253 12.0684 12.0684 k = 0.3409 0.3409 0.3409 ( 5734 PWs) bands (ev): -14.6662 -14.6662 -8.8247 -8.8247 -3.7063 -3.7063 -2.3470 -2.3470 -2.3191 -2.3191 2.4120 2.4120 2.5042 2.5042 2.7468 2.7468 10.4737 10.4737 11.4046 11.4046 11.4291 11.4291 12.1677 12.1677 k = 0.3485 0.3485 0.3485 ( 5728 PWs) bands (ev): -14.6610 -14.6610 -8.8192 -8.8192 -3.7160 -3.7160 -2.3591 -2.3591 -2.3282 -2.3282 2.3864 2.3864 2.4763 2.4763 2.7181 2.7181 10.4966 10.4966 11.4128 11.4128 11.4347 11.4347 12.2657 12.2658 k = 0.3561 0.3561 0.3561 ( 5728 PWs) bands (ev): -14.6560 -14.6560 -8.8140 -8.8140 -3.7251 -3.7251 -2.3700 -2.3700 -2.3369 -2.3369 2.3614 2.3614 2.4490 2.4490 2.6864 2.6864 10.5285 10.5285 11.4221 11.4221 11.4418 11.4418 12.3622 12.3622 k = 0.3636 0.3636 0.3636 ( 5728 PWs) bands (ev): -14.6511 -14.6511 -8.8089 -8.8089 -3.7335 -3.7335 -2.3795 -2.3795 -2.3450 -2.3450 2.3369 2.3369 2.4224 2.4224 2.6521 2.6521 10.5690 10.5690 11.4326 11.4326 11.4502 11.4502 12.4569 12.4569 k = 0.3712 0.3712 0.3712 ( 5728 PWs) bands (ev): -14.6465 -14.6465 -8.8040 -8.8040 -3.7412 -3.7412 -2.3878 -2.3878 -2.3527 -2.3527 2.3132 2.3132 2.3967 2.3967 2.6156 2.6156 10.6174 10.6174 11.4441 11.4441 11.4598 11.4598 12.5493 12.5493 k = 0.3788 0.3788 0.3788 ( 5728 PWs) bands (ev): -14.6421 -14.6421 -8.7993 -8.7993 -3.7483 -3.7483 -2.3948 -2.3948 -2.3599 -2.3599 2.2902 2.2902 2.3718 2.3718 2.5775 2.5775 10.6731 10.6731 11.4564 11.4564 11.4703 11.4703 12.6394 12.6394 k = 0.3864 0.3864 0.3864 ( 5737 PWs) bands (ev): -14.6380 -14.6380 -8.7949 -8.7949 -3.7547 -3.7547 -2.4007 -2.4007 -2.3666 -2.3666 2.2681 2.2681 2.3480 2.3480 2.5383 2.5383 10.7351 10.7351 11.4694 11.4694 11.4815 11.4815 12.7269 12.7269 k = 0.3939 0.3939 0.3939 ( 5731 PWs) bands (ev): -14.6340 -14.6340 -8.7908 -8.7908 -3.7605 -3.7605 -2.4055 -2.4055 -2.3728 -2.3728 2.2469 2.2469 2.3253 2.3253 2.4985 2.4985 10.8025 10.8025 11.4828 11.4828 11.4932 11.4932 12.8116 12.8116 k = 0.4015 0.4015 0.4015 ( 5719 PWs) bands (ev): -14.6303 -14.6303 -8.7869 -8.7869 -3.7657 -3.7657 -2.4092 -2.4092 -2.3786 -2.3786 2.2266 2.2266 2.3037 2.3037 2.4586 2.4586 10.8743 10.8743 11.4965 11.4965 11.5052 11.5052 12.8931 12.8931 k = 0.4091 0.4091 0.4091 ( 5718 PWs) bands (ev): -14.6269 -14.6269 -8.7833 -8.7833 -3.7703 -3.7703 -2.4121 -2.4121 -2.3838 -2.3838 2.2073 2.2073 2.2834 2.2834 2.4193 2.4193 10.9494 10.9494 11.5101 11.5101 11.5172 11.5172 12.9711 12.9711 k = 0.4167 0.4167 0.4167 ( 5724 PWs) bands (ev): -14.6237 -14.6237 -8.7800 -8.7800 -3.7744 -3.7744 -2.4141 -2.4141 -2.3887 -2.3887 2.1890 2.1890 2.2644 2.2644 2.3811 2.3811 11.0267 11.0267 11.5236 11.5236 11.5292 11.5292 13.0452 13.0452 k = 0.4242 0.4242 0.4242 ( 5739 PWs) bands (ev): -14.6207 -14.6207 -8.7770 -8.7770 -3.7779 -3.7779 -2.4154 -2.4154 -2.3931 -2.3931 2.1717 2.1717 2.2468 2.2468 2.3445 2.3445 11.1047 11.1047 11.5367 11.5367 11.5407 11.5407 13.1151 13.1151 k = 0.4318 0.4318 0.4318 ( 5739 PWs) bands (ev): -14.6180 -14.6180 -8.7742 -8.7742 -3.7810 -3.7810 -2.4161 -2.4161 -2.3970 -2.3970 2.1554 2.1554 2.2307 2.2307 2.3102 2.3102 11.1822 11.1822 11.5492 11.5492 11.5518 11.5518 13.1801 13.1801 k = 0.4394 0.4394 0.4394 ( 5745 PWs) bands (ev): -14.6156 -14.6156 -8.7718 -8.7718 -3.7836 -3.7836 -2.4164 -2.4164 -2.4005 -2.4005 2.1402 2.1402 2.2161 2.2161 2.2787 2.2787 11.2577 11.2577 11.5609 11.5609 11.5622 11.5622 13.2398 13.2398 k = 0.4470 0.4470 0.4470 ( 5739 PWs) bands (ev): -14.6135 -14.6135 -8.7697 -8.7697 -3.7859 -3.7859 -2.4162 -2.4162 -2.4035 -2.4035 2.1259 2.1259 2.2031 2.2031 2.2504 2.2504 11.3297 11.3297 11.5716 11.5716 11.5717 11.5717 13.2936 13.2936 k = 0.4545 0.4545 0.4545 ( 5742 PWs) bands (ev): -14.6116 -14.6116 -8.7678 -8.7678 -3.7877 -3.7877 -2.4159 -2.4159 -2.4062 -2.4062 2.1128 2.1128 2.1917 2.1917 2.2258 2.2258 11.3965 11.3965 11.5803 11.5803 11.5813 11.5813 13.3410 13.3410 k = 0.4621 0.4621 0.4621 ( 5742 PWs) bands (ev): -14.6101 -14.6101 -8.7662 -8.7662 -3.7892 -3.7892 -2.4153 -2.4153 -2.4084 -2.4084 2.1009 2.1009 2.1820 2.1820 2.2050 2.2050 11.4566 11.4566 11.5878 11.5878 11.5897 11.5897 13.3816 13.3816 k = 0.4697 0.4697 0.4697 ( 5742 PWs) bands (ev): -14.6088 -14.6088 -8.7650 -8.7650 -3.7904 -3.7904 -2.4148 -2.4148 -2.4102 -2.4102 2.0904 2.0904 2.1740 2.1740 2.1883 2.1883 11.5085 11.5085 11.5940 11.5940 11.5968 11.5968 13.4150 13.4150 k = 0.4773 0.4773 0.4773 ( 5751 PWs) bands (ev): -14.6077 -14.6077 -8.7640 -8.7640 -3.7913 -3.7913 -2.4142 -2.4142 -2.4116 -2.4116 2.0817 2.0817 2.1677 2.1677 2.1756 2.1756 11.5505 11.5505 11.5990 11.5990 11.6025 11.6025 13.4411 13.4411 k = 0.4848 0.4848 0.4848 ( 5775 PWs) bands (ev): -14.6070 -14.6070 -8.7633 -8.7633 -3.7920 -3.7920 -2.4138 -2.4138 -2.4126 -2.4126 2.0751 2.0751 2.1633 2.1633 2.1666 2.1666 11.5815 11.5815 11.6026 11.6026 11.6067 11.6067 13.4597 13.4597 k = 0.4924 0.4924 0.4924 ( 5820 PWs) bands (ev): -14.6066 -14.6066 -8.7629 -8.7629 -3.7923 -3.7923 -2.4135 -2.4135 -2.4132 -2.4132 2.0710 2.0710 2.1606 2.1606 2.1614 2.1614 11.6000 11.6000 11.6047 11.6047 11.6097 11.6097 13.4708 13.4708 k = 0.5000 0.5000 0.5000 ( 5832 PWs) bands (ev): -14.6064 -14.6064 -8.7627 -8.7627 -3.7925 -3.7925 -2.4134 -2.4134 -2.4134 -2.4134 2.0696 2.0696 2.1597 2.1597 2.1597 2.1597 11.6055 11.6055 11.6055 11.6055 11.6114 11.6114 13.4745 13.4745 k = 0.5000 0.5000 0.5000 ( 5832 PWs) bands (ev): -14.6064 -14.6064 -8.7627 -8.7627 -3.7925 -3.7925 -2.4134 -2.4134 -2.4134 -2.4134 2.0696 2.0696 2.1597 2.1597 2.1597 2.1597 11.6055 11.6055 11.6055 11.6055 11.6114 11.6114 13.4745 13.4745 k = 0.4907 0.5000 0.4907 ( 5828 PWs) bands (ev): -14.6066 -14.6066 -8.7629 -8.7629 -3.7923 -3.7923 -2.4137 -2.4137 -2.4130 -2.4130 2.0710 2.0710 2.1606 2.1606 2.1613 2.1613 11.6004 11.6004 11.6045 11.6045 11.6096 11.6096 13.4707 13.4707 k = 0.4815 0.5000 0.4815 ( 5776 PWs) bands (ev): -14.6070 -14.6070 -8.7633 -8.7633 -3.7920 -3.7920 -2.4146 -2.4146 -2.4118 -2.4118 2.0751 2.0751 2.1635 2.1635 2.1664 2.1664 11.5832 11.5832 11.6005 11.6005 11.6071 11.6071 13.4591 13.4591 k = 0.4722 0.5000 0.4722 ( 5758 PWs) bands (ev): -14.6077 -14.6077 -8.7640 -8.7640 -3.7913 -3.7913 -2.4161 -2.4161 -2.4098 -2.4098 2.0817 2.0817 2.1683 2.1683 2.1748 2.1748 11.5544 11.5544 11.5929 11.5929 11.6048 11.6048 13.4384 13.4384 k = 0.4630 0.5000 0.4630 ( 5742 PWs) bands (ev): -14.6087 -14.6087 -8.7650 -8.7650 -3.7905 -3.7905 -2.4181 -2.4181 -2.4069 -2.4069 2.0906 2.0906 2.1751 2.1751 2.1868 2.1868 11.5152 11.5152 11.5818 11.5818 11.6021 11.6021 13.4071 13.4071 k = 0.4537 0.5000 0.4537 ( 5734 PWs) bands (ev): -14.6100 -14.6100 -8.7662 -8.7662 -3.7893 -3.7893 -2.4206 -2.4206 -2.4032 -2.4032 2.1013 2.1013 2.1839 2.1839 2.2024 2.2024 11.4668 11.4668 11.5675 11.5675 11.5990 11.5990 13.3640 13.3640 k = 0.4444 0.5000 0.4444 ( 5734 PWs) bands (ev): -14.6116 -14.6116 -8.7677 -8.7677 -3.7879 -3.7879 -2.4234 -2.4234 -2.3987 -2.3987 2.1135 2.1135 2.1950 2.1950 2.2216 2.2216 11.4105 11.4105 11.5501 11.5501 11.5952 11.5952 13.3088 13.3088 k = 0.4352 0.5000 0.4352 ( 5740 PWs) bands (ev): -14.6134 -14.6134 -8.7696 -8.7696 -3.7863 -3.7863 -2.4266 -2.4266 -2.3933 -2.3933 2.1266 2.1266 2.2081 2.2081 2.2445 2.2445 11.3476 11.3476 11.5295 11.5295 11.5909 11.5909 13.2421 13.2421 k = 0.4259 0.5000 0.4259 ( 5744 PWs) bands (ev): -14.6155 -14.6155 -8.7717 -8.7717 -3.7843 -3.7843 -2.4300 -2.4300 -2.3871 -2.3871 2.1406 2.1406 2.2234 2.2234 2.2710 2.2710 11.2794 11.2794 11.5060 11.5060 11.5861 11.5861 13.1648 13.1648 k = 0.4167 0.5000 0.4167 ( 5740 PWs) bands (ev): -14.6179 -14.6179 -8.7740 -8.7740 -3.7821 -3.7821 -2.4334 -2.4334 -2.3799 -2.3799 2.1551 2.1551 2.2407 2.2407 2.3009 2.3009 11.2072 11.2072 11.4795 11.4795 11.5808 11.5808 13.0783 13.0783 k = 0.4074 0.5000 0.4074 ( 5740 PWs) bands (ev): -14.6205 -14.6205 -8.7767 -8.7767 -3.7795 -3.7795 -2.4369 -2.4369 -2.3719 -2.3719 2.1702 2.1702 2.2598 2.2598 2.3339 2.3339 11.1321 11.1321 11.4503 11.4503 11.5751 11.5751 12.9842 12.9842 k = 0.3981 0.5000 0.3981 ( 5744 PWs) bands (ev): -14.6234 -14.6234 -8.7796 -8.7796 -3.7766 -3.7766 -2.4402 -2.4402 -2.3630 -2.3630 2.1858 2.1858 2.2805 2.2805 2.3698 2.3698 11.0552 11.0552 11.4185 11.4185 11.5690 11.5690 12.8837 12.8837 k = 0.3889 0.5000 0.3889 ( 5740 PWs) bands (ev): -14.6265 -14.6265 -8.7828 -8.7828 -3.7734 -3.7734 -2.4433 -2.4433 -2.3532 -2.3532 2.2020 2.2020 2.3024 2.3024 2.4082 2.4082 10.9775 10.9775 11.3842 11.3842 11.5627 11.5627 12.7779 12.7779 k = 0.3796 0.5000 0.3796 ( 5728 PWs) bands (ev): -14.6298 -14.6298 -8.7862 -8.7862 -3.7699 -3.7699 -2.4461 -2.4461 -2.3425 -2.3425 2.2188 2.2188 2.3252 2.3252 2.4487 2.4487 10.9000 10.9000 11.3479 11.3479 11.5562 11.5562 12.6679 12.6679 k = 0.3704 0.5000 0.3704 ( 5732 PWs) bands (ev): -14.6333 -14.6333 -8.7900 -8.7900 -3.7660 -3.7660 -2.4484 -2.4484 -2.3308 -2.3308 2.2364 2.2364 2.3487 2.3487 2.4909 2.4909 10.8235 10.8235 11.3097 11.3097 11.5495 11.5495 12.5546 12.5546 k = 0.3611 0.5000 0.3611 ( 5732 PWs) bands (ev): -14.6370 -14.6370 -8.7939 -8.7939 -3.7617 -3.7617 -2.4501 -2.4501 -2.3182 -2.3182 2.2546 2.2546 2.3725 2.3725 2.5344 2.5344 10.7488 10.7488 11.2701 11.2701 11.5429 11.5429 12.4390 12.4390 k = 0.3519 0.5000 0.3519 ( 5732 PWs) bands (ev): -14.6409 -14.6409 -8.7982 -8.7982 -3.7570 -3.7570 -2.4511 -2.4511 -2.3048 -2.3048 2.2736 2.2736 2.3963 2.3963 2.5788 2.5788 10.6767 10.6767 11.2295 11.2295 11.5363 11.5363 12.3216 12.3216 k = 0.3426 0.5000 0.3426 ( 5728 PWs) bands (ev): -14.6450 -14.6450 -8.8027 -8.8027 -3.7519 -3.7519 -2.4514 -2.4514 -2.2904 -2.2904 2.2932 2.2932 2.4197 2.4197 2.6237 2.6237 10.6078 10.6078 11.1884 11.1884 11.5298 11.5298 12.2033 12.2033 k = 0.3333 0.5000 0.3333 ( 5732 PWs) bands (ev): -14.6493 -14.6493 -8.8074 -8.8074 -3.7464 -3.7464 -2.4508 -2.4508 -2.2751 -2.2751 2.3135 2.3135 2.4426 2.4426 2.6686 2.6686 10.5428 10.5428 11.1473 11.1473 11.5236 11.5236 12.0846 12.0846 k = 0.3241 0.5000 0.3241 ( 5724 PWs) bands (ev): -14.6537 -14.6537 -8.8123 -8.8123 -3.7405 -3.7405 -2.4494 -2.4494 -2.2589 -2.2589 2.3345 2.3345 2.4645 2.4645 2.7132 2.7132 10.4822 10.4822 11.1067 11.1067 11.5176 11.5176 11.9660 11.9660 k = 0.3148 0.5000 0.3148 ( 5724 PWs) bands (ev): -14.6582 -14.6582 -8.8175 -8.8175 -3.7341 -3.7341 -2.4469 -2.4469 -2.2418 -2.2418 2.3560 2.3560 2.4851 2.4851 2.7571 2.7571 10.4268 10.4268 11.0671 11.0671 11.5121 11.5121 11.8480 11.8480 k = 0.3056 0.5000 0.3056 ( 5724 PWs) bands (ev): -14.6629 -14.6629 -8.8228 -8.8228 -3.7273 -3.7273 -2.4434 -2.4434 -2.2239 -2.2239 2.3780 2.3780 2.5043 2.5043 2.7998 2.7998 10.3769 10.3769 11.0292 11.0292 11.5069 11.5069 11.7311 11.7311 k = 0.2963 0.5000 0.2963 ( 5724 PWs) bands (ev): -14.6677 -14.6677 -8.8284 -8.8284 -3.7200 -3.7200 -2.4389 -2.4389 -2.2052 -2.2052 2.4005 2.4005 2.5217 2.5217 2.8410 2.8410 10.3331 10.3331 10.9934 10.9934 11.5015 11.5015 11.6161 11.6161 k = 0.2870 0.5000 0.2870 ( 5724 PWs) bands (ev): -14.6725 -14.6725 -8.8341 -8.8341 -3.7122 -3.7122 -2.4333 -2.4333 -2.1857 -2.1857 2.4232 2.4232 2.5372 2.5372 2.8804 2.8804 10.2959 10.2959 10.9600 10.9600 11.4834 11.4834 11.5163 11.5163 k = 0.2778 0.5000 0.2778 ( 5716 PWs) bands (ev): -14.6774 -14.6774 -8.8400 -8.8400 -3.7041 -3.7041 -2.4265 -2.4265 -2.1655 -2.1655 2.4460 2.4460 2.5507 2.5507 2.9175 2.9175 10.2656 10.2656 10.9295 10.9295 11.3840 11.3840 11.5005 11.5005 k = 0.2685 0.5000 0.2685 ( 5724 PWs) bands (ev): -14.6824 -14.6824 -8.8460 -8.8460 -3.6954 -3.6954 -2.4187 -2.4187 -2.1446 -2.1446 2.4686 2.4686 2.5622 2.5622 2.9522 2.9522 10.2427 10.2427 10.9020 10.9020 11.2747 11.2747 11.4978 11.4978 k = 0.2593 0.5000 0.2593 ( 5716 PWs) bands (ev): -14.6874 -14.6874 -8.8522 -8.8522 -3.6864 -3.6864 -2.4098 -2.4098 -2.1230 -2.1230 2.4903 2.4903 2.5721 2.5721 2.9841 2.9841 10.2274 10.2274 10.8773 10.8773 11.1675 11.1675 11.4970 11.4970 k = 0.2500 0.5000 0.2500 ( 5728 PWs) bands (ev): -14.6924 -14.6924 -8.8584 -8.8584 -3.6769 -3.6769 -2.3998 -2.3998 -2.1008 -2.1008 2.5102 2.5102 2.5811 2.5811 3.0131 3.0131 10.2199 10.2199 10.8544 10.8544 11.0643 11.0643 11.4977 11.4977 k = 0.2407 0.5000 0.2407 ( 5720 PWs) bands (ev): -14.6975 -14.6975 -8.8647 -8.8647 -3.6671 -3.6671 -2.3888 -2.3888 -2.0780 -2.0780 2.5262 2.5262 2.5912 2.5912 3.0389 3.0389 10.2206 10.2206 10.8300 10.8300 10.9687 10.9687 11.4997 11.4997 k = 0.2315 0.5000 0.2315 ( 5716 PWs) bands (ev): -14.7025 -14.7025 -8.8711 -8.8711 -3.6568 -3.6568 -2.3768 -2.3768 -2.0548 -2.0548 2.5359 2.5359 2.6047 2.6047 3.0615 3.0615 10.2295 10.2295 10.7907 10.7907 10.8942 10.8942 11.5032 11.5032 k = 0.2222 0.5000 0.2222 ( 5704 PWs) bands (ev): -14.7075 -14.7075 -8.8775 -8.8775 -3.6463 -3.6463 -2.3639 -2.3639 -2.0311 -2.0311 2.5383 2.5383 2.6223 2.6223 3.0807 3.0807 10.2467 10.2467 10.7197 10.7197 10.8577 10.8577 11.5082 11.5082 k = 0.2130 0.5000 0.2130 ( 5712 PWs) bands (ev): -14.7124 -14.7124 -8.8839 -8.8839 -3.6354 -3.6354 -2.3502 -2.3502 -2.0071 -2.0071 2.5346 2.5346 2.6430 2.6430 3.0966 3.0966 10.2723 10.2723 10.6323 10.6323 10.8435 10.8435 11.5150 11.5150 k = 0.2037 0.5000 0.2037 ( 5708 PWs) bands (ev): -14.7173 -14.7173 -8.8903 -8.8903 -3.6243 -3.6243 -2.3358 -2.3358 -1.9829 -1.9829 2.5261 2.5261 2.6653 2.6653 3.1092 3.1092 10.3061 10.3061 10.5424 10.5424 10.8378 10.8378 11.5235 11.5235 k = 0.1944 0.5000 0.1944 ( 5700 PWs) bands (ev): -14.7221 -14.7221 -8.8966 -8.8966 -3.6130 -3.6130 -2.3206 -2.3206 -1.9584 -1.9584 2.5139 2.5139 2.6884 2.6884 3.1186 3.1186 10.3480 10.3480 10.4537 10.4537 10.8364 10.8364 11.5339 11.5339 k = 0.1852 0.5000 0.1852 ( 5698 PWs) bands (ev): -14.7268 -14.7268 -8.9029 -8.9029 -3.6015 -3.6015 -2.3049 -2.3049 -1.9338 -1.9338 2.4984 2.4984 2.7116 2.7116 3.1249 3.1249 10.3655 10.3655 10.3997 10.3997 10.8378 10.8378 11.5463 11.5463 k = 0.1759 0.5000 0.1759 ( 5698 PWs) bands (ev): -14.7314 -14.7314 -8.9091 -8.9091 -3.5900 -3.5900 -2.2888 -2.2888 -1.9092 -1.9092 2.4802 2.4802 2.7348 2.7348 3.1283 3.1283 10.2829 10.2829 10.4566 10.4566 10.8410 10.8410 11.5607 11.5607 k = 0.1667 0.5000 0.1667 ( 5712 PWs) bands (ev): -14.7358 -14.7358 -8.9151 -8.9151 -3.5784 -3.5784 -2.2724 -2.2724 -1.8847 -1.8847 2.4597 2.4597 2.7577 2.7577 3.1291 3.1291 10.2026 10.2026 10.5218 10.5218 10.8453 10.8453 11.5774 11.5774 k = 0.1574 0.5000 0.1574 ( 5698 PWs) bands (ev): -14.7401 -14.7401 -8.9210 -8.9210 -3.5668 -3.5668 -2.2558 -2.2558 -1.8604 -1.8604 2.4371 2.4371 2.7800 2.7800 3.1275 3.1275 10.1257 10.1257 10.5942 10.5942 10.8502 10.8502 11.5963 11.5963 k = 0.1481 0.5000 0.1481 ( 5698 PWs) bands (ev): -14.7443 -14.7443 -8.9268 -8.9268 -3.5554 -3.5554 -2.2391 -2.2391 -1.8364 -1.8364 2.4129 2.4129 2.8017 2.8017 3.1238 3.1238 10.0523 10.0523 10.6733 10.6733 10.8553 10.8553 11.6176 11.6176 k = 0.1389 0.5000 0.1389 ( 5698 PWs) bands (ev): -14.7483 -14.7483 -8.9323 -8.9323 -3.5441 -3.5441 -2.2225 -2.2225 -1.8128 -1.8128 2.3875 2.3875 2.8226 2.8226 3.1183 3.1183 9.9827 9.9827 10.7584 10.7584 10.8605 10.8605 11.6414 11.6414 k = 0.1296 0.5000 0.1296 ( 5698 PWs) bands (ev): -14.7521 -14.7521 -8.9376 -8.9376 -3.5331 -3.5331 -2.2061 -2.2061 -1.7897 -1.7897 2.3612 2.3612 2.8426 2.8426 3.1113 3.1113 9.9169 9.9169 10.8443 10.8443 10.8704 10.8704 11.6677 11.6677 k = 0.1204 0.5000 0.1204 ( 5710 PWs) bands (ev): -14.7556 -14.7556 -8.9426 -8.9426 -3.5224 -3.5224 -2.1901 -2.1901 -1.7674 -1.7674 2.3344 2.3344 2.8616 2.8616 3.1032 3.1032 9.8552 9.8552 10.8651 10.8651 10.9500 10.9500 11.6965 11.6965 k = 0.1111 0.5000 0.1111 ( 5710 PWs) bands (ev): -14.7590 -14.7590 -8.9474 -8.9474 -3.5122 -3.5122 -2.1746 -2.1746 -1.7458 -1.7458 2.3076 2.3076 2.8794 2.8794 3.0944 3.0944 9.7975 9.7975 10.8687 10.8687 11.0510 11.0510 11.7281 11.7281 k = 0.1019 0.5000 0.1019 ( 5706 PWs) bands (ev): -14.7622 -14.7622 -8.9519 -8.9519 -3.5024 -3.5024 -2.1597 -2.1597 -1.7252 -1.7252 2.2810 2.2810 2.8958 2.8958 3.0852 3.0852 9.7441 9.7441 10.8710 10.8710 11.1569 11.1569 11.7624 11.7624 k = 0.0926 0.5000 0.0926 ( 5722 PWs) bands (ev): -14.7651 -14.7651 -8.9560 -8.9560 -3.4931 -3.4931 -2.1456 -2.1456 -1.7057 -1.7057 2.2552 2.2552 2.9108 2.9108 3.0760 3.0760 9.6950 9.6950 10.8725 10.8725 11.2666 11.2666 11.7993 11.7993 k = 0.0833 0.5000 0.0833 ( 5718 PWs) bands (ev): -14.7677 -14.7677 -8.9599 -8.9599 -3.4845 -3.4845 -2.1325 -2.1325 -1.6875 -1.6875 2.2305 2.2305 2.9241 2.9241 3.0671 3.0671 9.6502 9.6502 10.8734 10.8734 11.3794 11.3794 11.8390 11.8390 k = 0.0741 0.5000 0.0741 ( 5710 PWs) bands (ev): -14.7702 -14.7702 -8.9633 -8.9633 -3.4766 -3.4766 -2.1203 -2.1203 -1.6707 -1.6707 2.2072 2.2072 2.9357 2.9357 3.0590 3.0590 9.6100 9.6100 10.8738 10.8738 11.4945 11.4945 11.8812 11.8812 k = 0.0648 0.5000 0.0648 ( 5714 PWs) bands (ev): -14.7723 -14.7723 -8.9664 -8.9664 -3.4695 -3.4695 -2.1093 -2.1093 -1.6554 -1.6554 2.1858 2.1858 2.9452 2.9452 3.0520 3.0520 9.5743 9.5743 10.8738 10.8738 11.6112 11.6112 11.9259 11.9259 k = 0.0556 0.5000 0.0556 ( 5706 PWs) bands (ev): -14.7742 -14.7742 -8.9691 -8.9691 -3.4632 -3.4632 -2.0995 -2.0995 -1.6418 -1.6418 2.1665 2.1665 2.9526 2.9526 3.0465 3.0465 9.5432 9.5432 10.8736 10.8736 11.7287 11.7287 11.9728 11.9728 k = 0.0463 0.5000 0.0463 ( 5704 PWs) bands (ev): -14.7758 -14.7758 -8.9715 -8.9715 -3.4577 -3.4577 -2.0911 -2.0911 -1.6301 -1.6301 2.1496 2.1496 2.9578 2.9578 3.0425 3.0425 9.5168 9.5168 10.8732 10.8732 11.8458 11.8458 12.0213 12.0213 k = 0.0370 0.5000 0.0370 ( 5706 PWs) bands (ev): -14.7771 -14.7771 -8.9734 -8.9734 -3.4532 -3.4532 -2.0841 -2.0841 -1.6203 -1.6203 2.1354 2.1354 2.9611 2.9611 3.0401 3.0401 9.4952 9.4952 10.8727 10.8727 11.9613 11.9613 12.0704 12.0704 k = 0.0278 0.5000 0.0278 ( 5714 PWs) bands (ev): -14.7781 -14.7781 -8.9749 -8.9749 -3.4496 -3.4496 -2.0786 -2.0786 -1.6126 -1.6126 2.1242 2.1242 2.9629 2.9629 3.0390 3.0390 9.4783 9.4783 10.8723 10.8723 12.0729 12.0729 12.1185 12.1185 k = 0.0185 0.5000 0.0185 ( 5714 PWs) bands (ev): -14.7789 -14.7789 -8.9760 -8.9760 -3.4471 -3.4471 -2.0746 -2.0746 -1.6070 -1.6070 2.1160 2.1160 2.9636 2.9636 3.0386 3.0386 9.4662 9.4662 10.8719 10.8719 12.1583 12.1583 12.1805 12.1805 k = 0.0093 0.5000 0.0093 ( 5706 PWs) bands (ev): -14.7793 -14.7793 -8.9766 -8.9766 -3.4455 -3.4455 -2.0722 -2.0722 -1.6036 -1.6036 2.1110 2.1110 2.9638 2.9638 3.0385 3.0385 9.4589 9.4589 10.8717 10.8717 12.1915 12.1915 12.2660 12.2660 k = 0.0000 0.5000-0.0000 ( 5702 PWs) bands (ev): -14.7794 -14.7794 -8.9768 -8.9768 -3.4450 -3.4450 -2.0714 -2.0714 -1.6025 -1.6025 2.1094 2.1094 2.9639 2.9639 3.0385 3.0385 9.4565 9.4565 10.8716 10.8716 12.2037 12.2037 12.3050 12.3050 k = 0.5000 0.5000-0.0000 ( 5712 PWs) bands (ev): -14.6901 -14.6901 -8.8434 -8.8434 -3.8170 -3.8170 -2.7328 -2.7328 -1.7836 -1.7836 2.8625 2.8625 2.9011 2.9011 3.1895 3.1895 9.1287 9.1287 9.1575 9.1575 11.0437 11.0437 11.0823 11.0823 k = 0.5000 0.5000 0.0128 ( 5712 PWs) bands (ev): -14.6899 -14.6899 -8.8433 -8.8433 -3.8168 -3.8168 -2.7324 -2.7324 -1.7850 -1.7850 2.8613 2.8613 2.8998 2.8998 3.1873 3.1873 9.1327 9.1327 9.1625 9.1625 11.0442 11.0442 11.0828 11.0828 k = 0.5000 0.5000 0.0256 ( 5720 PWs) bands (ev): -14.6895 -14.6895 -8.8429 -8.8429 -3.8164 -3.8164 -2.7310 -2.7310 -1.7890 -1.7890 2.8578 2.8578 2.8957 2.8957 3.1810 3.1810 9.1446 9.1446 9.1774 9.1774 11.0456 11.0456 11.0843 11.0843 k = 0.5000 0.5000 0.0385 ( 5728 PWs) bands (ev): -14.6889 -14.6889 -8.8423 -8.8423 -3.8156 -3.8156 -2.7287 -2.7287 -1.7956 -1.7956 2.8520 2.8520 2.8891 2.8891 3.1704 3.1704 9.1642 9.1642 9.2023 9.2023 11.0480 11.0480 11.0868 11.0868 k = 0.5000 0.5000 0.0513 ( 5728 PWs) bands (ev): -14.6879 -14.6879 -8.8414 -8.8414 -3.8146 -3.8146 -2.7255 -2.7255 -1.8048 -1.8048 2.8439 2.8439 2.8798 2.8798 3.1559 3.1559 9.1915 9.1915 9.2370 9.2370 11.0514 11.0514 11.0903 11.0903 k = 0.5000 0.5000 0.0641 ( 5728 PWs) bands (ev): -14.6868 -14.6868 -8.8403 -8.8403 -3.8134 -3.8134 -2.7214 -2.7214 -1.8164 -1.8164 2.8337 2.8337 2.8680 2.8680 3.1375 3.1375 9.2261 9.2261 9.2814 9.2814 11.0559 11.0559 11.0948 11.0948 k = 0.5000 0.5000 0.0769 ( 5728 PWs) bands (ev): -14.6854 -14.6854 -8.8389 -8.8389 -3.8119 -3.8119 -2.7164 -2.7164 -1.8304 -1.8304 2.8213 2.8213 2.8537 2.8537 3.1155 3.1155 9.2680 9.2680 9.3353 9.3353 11.0613 11.0613 11.1003 11.1003 k = 0.5000 0.5000 0.0897 ( 5732 PWs) bands (ev): -14.6837 -14.6837 -8.8373 -8.8373 -3.8102 -3.8102 -2.7106 -2.7106 -1.8465 -1.8465 2.8068 2.8068 2.8371 2.8371 3.0901 3.0901 9.3166 9.3166 9.3987 9.3987 11.0679 11.0679 11.1069 11.1069 k = 0.5000 0.5000 0.1026 ( 5736 PWs) bands (ev): -14.6818 -14.6818 -8.8355 -8.8355 -3.8082 -3.8082 -2.7040 -2.7040 -1.8646 -1.8646 2.7905 2.7905 2.8182 2.8182 3.0617 3.0617 9.3718 9.3718 9.4712 9.4712 11.0755 11.0755 11.1145 11.1145 k = 0.5000 0.5000 0.1154 ( 5724 PWs) bands (ev): -14.6797 -14.6797 -8.8335 -8.8335 -3.8062 -3.8062 -2.6965 -2.6965 -1.8846 -1.8846 2.7723 2.7723 2.7971 2.7971 3.0304 3.0304 9.4330 9.4330 9.5526 9.5526 11.0843 11.0843 11.1233 11.1233 k = 0.5000 0.5000 0.1282 ( 5716 PWs) bands (ev): -14.6774 -14.6774 -8.8312 -8.8312 -3.8040 -3.8040 -2.6884 -2.6884 -1.9061 -1.9061 2.7524 2.7524 2.7741 2.7741 2.9968 2.9968 9.4998 9.4998 9.6428 9.6428 11.0943 11.0943 11.1332 11.1332 k = 0.5000 0.5000 0.1410 ( 5724 PWs) bands (ev): -14.6749 -14.6749 -8.8288 -8.8288 -3.8017 -3.8017 -2.6795 -2.6795 -1.9291 -1.9291 2.7309 2.7309 2.7492 2.7492 2.9610 2.9610 9.5719 9.5719 9.7413 9.7413 11.1055 11.1055 11.1442 11.1442 k = 0.5000 0.5000 0.1538 ( 5716 PWs) bands (ev): -14.6723 -14.6723 -8.8263 -8.8263 -3.7994 -3.7994 -2.6699 -2.6699 -1.9532 -1.9532 2.7080 2.7080 2.7225 2.7225 2.9235 2.9235 9.6488 9.6488 9.8480 9.8480 11.1179 11.1179 11.1563 11.1563 k = 0.5000 0.5000 0.1667 ( 5708 PWs) bands (ev): -14.6695 -14.6695 -8.8236 -8.8236 -3.7970 -3.7970 -2.6597 -2.6597 -1.9783 -1.9783 2.6838 2.6838 2.6943 2.6943 2.8846 2.8846 9.7299 9.7299 9.9624 9.9624 11.1316 11.1316 11.1695 11.1695 k = 0.5000 0.5000 0.1795 ( 5716 PWs) bands (ev): -14.6665 -14.6665 -8.8207 -8.8207 -3.7947 -3.7947 -2.6490 -2.6490 -2.0041 -2.0041 2.6586 2.6586 2.6648 2.6648 2.8445 2.8445 9.8148 9.8148 10.0843 10.0843 11.1466 11.1466 11.1839 11.1839 k = 0.5000 0.5000 0.1923 ( 5724 PWs) bands (ev): -14.6635 -14.6635 -8.8178 -8.8178 -3.7925 -3.7925 -2.6377 -2.6377 -2.0303 -2.0303 2.6324 2.6324 2.6341 2.6341 2.8037 2.8037 9.9030 9.9030 10.2133 10.2133 11.1629 11.1629 11.1993 11.1993 k = 0.5000 0.5000 0.2051 ( 5724 PWs) bands (ev): -14.6603 -14.6603 -8.8147 -8.8147 -3.7904 -3.7904 -2.6260 -2.6260 -2.0569 -2.0569 2.6024 2.6024 2.6054 2.6054 2.7624 2.7624 9.9941 9.9941 10.3489 10.3489 11.1807 11.1807 11.2158 11.2158 k = 0.5000 0.5000 0.2179 ( 5720 PWs) bands (ev): -14.6570 -14.6570 -8.8116 -8.8116 -3.7884 -3.7884 -2.6140 -2.6140 -2.0834 -2.0834 2.5699 2.5699 2.5779 2.5779 2.7209 2.7209 10.0874 10.0874 10.4907 10.4907 11.1999 11.1999 11.2334 11.2334 k = 0.5000 0.5000 0.2308 ( 5728 PWs) bands (ev): -14.6537 -14.6537 -8.8084 -8.8084 -3.7867 -3.7867 -2.6016 -2.6016 -2.1098 -2.1098 2.5368 2.5368 2.5499 2.5499 2.6795 2.6795 10.1825 10.1825 10.6380 10.6380 11.2208 11.2208 11.2519 11.2519 k = 0.5000 0.5000 0.2436 ( 5716 PWs) bands (ev): -14.6504 -14.6504 -8.8051 -8.8051 -3.7851 -3.7851 -2.5889 -2.5889 -2.1359 -2.1359 2.5034 2.5034 2.5218 2.5218 2.6385 2.6385 10.2789 10.2789 10.7900 10.7900 11.2439 11.2439 11.2713 11.2713 k = 0.5000 0.5000 0.2564 ( 5716 PWs) bands (ev): -14.6470 -14.6470 -8.8019 -8.8019 -3.7838 -3.7838 -2.5762 -2.5762 -2.1613 -2.1613 2.4699 2.4699 2.4935 2.4935 2.5981 2.5981 10.3761 10.3761 10.9447 10.9447 11.2705 11.2705 11.2916 11.2916 k = 0.5000 0.5000 0.2692 ( 5716 PWs) bands (ev): -14.6436 -14.6436 -8.7986 -8.7986 -3.7828 -3.7828 -2.5633 -2.5633 -2.1861 -2.1861 2.4364 2.4364 2.4654 2.4654 2.5586 2.5586 10.4734 10.4734 11.0968 11.0968 11.3055 11.3055 11.3126 11.3126 k = 0.5000 0.5000 0.2821 ( 5708 PWs) bands (ev): -14.6403 -14.6403 -8.7954 -8.7954 -3.7820 -3.7820 -2.5504 -2.5504 -2.2100 -2.2100 2.4031 2.4031 2.4377 2.4377 2.5200 2.5200 10.5704 10.5704 11.2237 11.2237 11.3341 11.3341 11.3708 11.3708 k = 0.5000 0.5000 0.2949 ( 5716 PWs) bands (ev): -14.6370 -14.6370 -8.7923 -8.7923 -3.7816 -3.7816 -2.5376 -2.5376 -2.2328 -2.2328 2.3705 2.3705 2.4104 2.4104 2.4827 2.4827 10.6665 10.6665 11.2914 11.2914 11.3562 11.3562 11.4998 11.4998 k = 0.5000 0.5000 0.3077 ( 5724 PWs) bands (ev): -14.6338 -14.6338 -8.7892 -8.7892 -3.7814 -3.7814 -2.5250 -2.5250 -2.2546 -2.2546 2.3385 2.3385 2.3837 2.3837 2.4468 2.4468 10.7611 10.7611 11.3289 11.3289 11.3786 11.3786 11.6626 11.6626 k = 0.5000 0.5000 0.3205 ( 5724 PWs) bands (ev): -14.6307 -14.6307 -8.7861 -8.7861 -3.7815 -3.7815 -2.5127 -2.5127 -2.2751 -2.2751 2.3075 2.3075 2.3579 2.3579 2.4124 2.4124 10.8537 10.8537 11.3589 11.3589 11.4011 11.4011 11.8359 11.8359 k = 0.5000 0.5000 0.3333 ( 5732 PWs) bands (ev): -14.6277 -14.6277 -8.7832 -8.7832 -3.7819 -3.7819 -2.5007 -2.5007 -2.2943 -2.2943 2.2777 2.2777 2.3331 2.3331 2.3797 2.3797 10.9437 10.9437 11.3865 11.3865 11.4237 11.4237 12.0134 12.0134 k = 0.5000 0.5000 0.3462 ( 5732 PWs) bands (ev): -14.6248 -14.6248 -8.7805 -8.7805 -3.7825 -3.7825 -2.4892 -2.4892 -2.3121 -2.3121 2.2493 2.2493 2.3095 2.3095 2.3489 2.3489 11.0305 11.0305 11.4130 11.4130 11.4460 11.4460 12.1927 12.1927 k = 0.5000 0.5000 0.3590 ( 5732 PWs) bands (ev): -14.6221 -14.6221 -8.7778 -8.7778 -3.7833 -3.7833 -2.4782 -2.4782 -2.3285 -2.3285 2.2224 2.2224 2.2871 2.2871 2.3200 2.3200 11.1134 11.1134 11.4385 11.4385 11.4678 11.4678 12.3722 12.3722 k = 0.5000 0.5000 0.3718 ( 5740 PWs) bands (ev): -14.6195 -14.6195 -8.7754 -8.7754 -3.7842 -3.7842 -2.4678 -2.4678 -2.3434 -2.3434 2.1973 2.1973 2.2662 2.2662 2.2932 2.2932 11.1918 11.1918 11.4632 11.4632 11.4890 11.4890 12.5499 12.5499 k = 0.5000 0.5000 0.3846 ( 5740 PWs) bands (ev): -14.6171 -14.6171 -8.7731 -8.7731 -3.7853 -3.7853 -2.4581 -2.4581 -2.3569 -2.3569 2.1740 2.1740 2.2468 2.2468 2.2686 2.2686 11.2652 11.2652 11.4868 11.4868 11.5093 11.5093 12.7238 12.7238 k = 0.5000 0.5000 0.3974 ( 5740 PWs) bands (ev): -14.6150 -14.6150 -8.7710 -8.7710 -3.7864 -3.7864 -2.4492 -2.4492 -2.3689 -2.3689 2.1528 2.1528 2.2292 2.2292 2.2463 2.2463 11.3330 11.3330 11.5091 11.5091 11.5284 11.5284 12.8907 12.8907 k = 0.5000 0.5000 0.4103 ( 5740 PWs) bands (ev): -14.6130 -14.6130 -8.7691 -8.7691 -3.7876 -3.7876 -2.4411 -2.4411 -2.3795 -2.3795 2.1338 2.1338 2.2133 2.2133 2.2263 2.2263 11.3944 11.3944 11.5298 11.5298 11.5460 11.5460 13.0463 13.0463 k = 0.5000 0.5000 0.4231 ( 5740 PWs) bands (ev): -14.6113 -14.6113 -8.7674 -8.7674 -3.7887 -3.7887 -2.4340 -2.4340 -2.3886 -2.3886 2.1171 2.1171 2.1993 2.1993 2.2089 2.2089 11.4490 11.4490 11.5486 11.5486 11.5620 11.5620 13.1846 13.1846 k = 0.5000 0.5000 0.4359 ( 5740 PWs) bands (ev): -14.6099 -14.6099 -8.7660 -8.7660 -3.7898 -3.7898 -2.4278 -2.4278 -2.3962 -2.3962 2.1027 2.1027 2.1874 2.1874 2.1940 2.1940 11.4962 11.4962 11.5652 11.5652 11.5760 11.5760 13.2978 13.2978 k = 0.5000 0.5000 0.4487 ( 5748 PWs) bands (ev): -14.6086 -14.6086 -8.7648 -8.7648 -3.7907 -3.7907 -2.4227 -2.4227 -2.4024 -2.4024 2.0909 2.0909 2.1775 2.1775 2.1817 2.1817 11.5356 11.5356 11.5792 11.5792 11.5878 11.5878 13.3796 13.3796 k = 0.5000 0.5000 0.4615 ( 5748 PWs) bands (ev): -14.6077 -14.6077 -8.7639 -8.7639 -3.7914 -3.7914 -2.4187 -2.4187 -2.4073 -2.4073 2.0816 2.0816 2.1697 2.1697 2.1721 2.1721 11.5665 11.5665 11.5905 11.5905 11.5974 11.5974 13.4305 13.4305 k = 0.5000 0.5000 0.4744 ( 5780 PWs) bands (ev): -14.6070 -14.6070 -8.7633 -8.7633 -3.7920 -3.7920 -2.4158 -2.4158 -2.4107 -2.4107 2.0749 2.0749 2.1641 2.1641 2.1652 2.1652 11.5888 11.5888 11.5988 11.5988 11.6045 11.6045 13.4580 13.4580 k = 0.5000 0.5000 0.4872 ( 5820 PWs) bands (ev): -14.6066 -14.6066 -8.7629 -8.7629 -3.7923 -3.7923 -2.4140 -2.4140 -2.4128 -2.4128 2.0709 2.0709 2.1608 2.1608 2.1610 2.1610 11.6017 11.6017 11.6038 11.6038 11.6093 11.6093 13.4708 13.4708 k = 0.5000 0.5000 0.5000 ( 5832 PWs) bands (ev): -14.6064 -14.6064 -8.7627 -8.7627 -3.7925 -3.7925 -2.4134 -2.4134 -2.4134 -2.4134 2.0696 2.0696 2.1597 2.1597 2.1597 2.1597 11.6055 11.6055 11.6055 11.6055 11.6114 11.6114 13.4745 13.4745 Writing output data file CsCl.save init_run : 0.32s CPU 0.54s WALL ( 1 calls) electrons : 88.90s CPU 91.00s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.08s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 88.90s CPU 91.00s 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 : 0.12s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.06s WALL ( 297 calls) cegterg : 82.70s CPU 83.95s WALL ( 633 calls) Called by sum_band: Called by *egterg: h_psi : 51.44s CPU 53.00s WALL ( 10242 calls) s_psi : 1.49s CPU 1.50s WALL ( 10242 calls) g_psi : 0.18s CPU 0.18s WALL ( 9312 calls) cdiaghg : 25.76s CPU 25.41s WALL ( 9609 calls) cegterg:over : 2.35s CPU 2.43s WALL ( 9312 calls) cegterg:upda : 2.35s CPU 2.52s WALL ( 9312 calls) cegterg:last : 1.13s CPU 1.22s WALL ( 1519 calls) cdiaghg:chol : 1.56s CPU 1.47s WALL ( 9609 calls) cdiaghg:inve : 0.34s CPU 0.39s WALL ( 9609 calls) cdiaghg:para : 1.68s CPU 1.71s WALL ( 19218 calls) Called by h_psi: h_psi:vloc : 45.67s CPU 47.09s WALL ( 10242 calls) h_psi:vnl : 5.68s CPU 5.80s WALL ( 10242 calls) add_vuspsi : 3.27s CPU 3.43s WALL ( 10242 calls) General routines calbec : 2.38s CPU 2.34s WALL ( 10242 calls) fft : 0.00s CPU 0.01s WALL ( 15 calls) fftw : 43.60s CPU 44.73s WALL ( 424084 calls) davcio : 0.15s CPU 0.13s WALL ( 594 calls) Parallel routines fft_scatter : 14.66s CPU 15.14s WALL ( 424099 calls) PWSCF : 1m37.93s CPU 2m 0.99s WALL This run was terminated on: 17: 2:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=