Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:38:21 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: ./CsF.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 28 8 702 702 112 Max 29 29 9 707 707 119 Sum 1041 1041 305 25413 25413 4139 bravais-lattice index = 14 lattice parameter (alat) = 6.4062 a.u. unit-cell volume = 262.9030 (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)= 6.406171 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential F 7.00 18.99840 F( 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= 360 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 -0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 -0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 -0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 -0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 -0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 -0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 -0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 -0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 -0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 -0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 -0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 -0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 -0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 -0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 -0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 -0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 -0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 -0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 -0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 -0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 -0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 -0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 -0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 -0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 -0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 -0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 -0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 -0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 -0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 -0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 -0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 -0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 -0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 -0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 -0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 -0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 -0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 -0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 -0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 -0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 -0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 -0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 -0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 -0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 -0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 -0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 -0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 -0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 -0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 -0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 -0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 -0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 -0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 -0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 -0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 -0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 -0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 -0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 -0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 -0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 -0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 -0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 -0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 -0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 -0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 -0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 -0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 -0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 -0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 -0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 -0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 -0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 -0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 -0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 -0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 -0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 -0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 -0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 -0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 -0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 -0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 -0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 -0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 -0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 -0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 -0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 -0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 -0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 -0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 -0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 -0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 -0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484848 -0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 -0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 -0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 -0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 -0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 -0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 -0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 -0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 -0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 -0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 -0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 -0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 -0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 -0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 -0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 -0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 -0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 -0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 -0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 -0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 -0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 -0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 -0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 -0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864197 0.0864197), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481481 0.1481481), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209876 0.3209876), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518518 0.3518518), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484848), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446808), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484849 0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864198 0.0864198), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209877 0.3209877), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484849), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446809), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 Dense grid: 25413 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 188, 24) NL pseudopotentials 0.11 Mb ( 94, 76) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 707) G-vector shells 0.00 Mb ( 189) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.28 Mb ( 188, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.06 Mb ( 76, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./CsF.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 1.3 secs Computing kpt #: 2 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.7 secs Computing kpt #: 5 total cpu time spent up to now is 3.0 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.6 secs Computing kpt #: 8 total cpu time spent up to now is 3.9 secs Computing kpt #: 9 total cpu time spent up to now is 4.2 secs Computing kpt #: 10 total cpu time spent up to now is 4.5 secs Computing kpt #: 11 total cpu time spent up to now is 4.8 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.2 secs Computing kpt #: 17 total cpu time spent up to now is 6.4 secs Computing kpt #: 18 total cpu time spent up to now is 6.7 secs Computing kpt #: 19 total cpu time spent up to now is 7.0 secs Computing kpt #: 20 total cpu time spent up to now is 7.3 secs Computing kpt #: 21 total cpu time spent up to now is 7.5 secs Computing kpt #: 22 total cpu time spent up to now is 7.8 secs Computing kpt #: 23 total cpu time spent up to now is 8.1 secs Computing kpt #: 24 total cpu time spent up to now is 8.3 secs Computing kpt #: 25 total cpu time spent up to now is 8.6 secs Computing kpt #: 26 total cpu time spent up to now is 8.9 secs Computing kpt #: 27 total cpu time spent up to now is 9.1 secs Computing kpt #: 28 total cpu time spent up to now is 9.4 secs Computing kpt #: 29 total cpu time spent up to now is 9.6 secs Computing kpt #: 30 total cpu time spent up to now is 9.9 secs Computing kpt #: 31 total cpu time spent up to now is 10.1 secs Computing kpt #: 32 total cpu time spent up to now is 10.4 secs Computing kpt #: 33 total cpu time spent up to now is 10.5 secs Computing kpt #: 34 total cpu time spent up to now is 10.7 secs Computing kpt #: 35 total cpu time spent up to now is 10.9 secs Computing kpt #: 36 total cpu time spent up to now is 11.1 secs Computing kpt #: 37 total cpu time spent up to now is 11.2 secs Computing kpt #: 38 total cpu time spent up to now is 11.4 secs Computing kpt #: 39 total cpu time spent up to now is 11.6 secs Computing kpt #: 40 total cpu time spent up to now is 11.8 secs Computing kpt #: 41 total cpu time spent up to now is 11.9 secs Computing kpt #: 42 total cpu time spent up to now is 12.1 secs Computing kpt #: 43 total cpu time spent up to now is 12.3 secs Computing kpt #: 44 total cpu time spent up to now is 12.5 secs Computing kpt #: 45 total cpu time spent up to now is 12.6 secs Computing kpt #: 46 total cpu time spent up to now is 12.8 secs Computing kpt #: 47 total cpu time spent up to now is 13.0 secs Computing kpt #: 48 total cpu time spent up to now is 13.1 secs Computing kpt #: 49 total cpu time spent up to now is 13.3 secs Computing kpt #: 50 total cpu time spent up to now is 13.5 secs Computing kpt #: 51 total cpu time spent up to now is 13.7 secs Computing kpt #: 52 total cpu time spent up to now is 13.8 secs Computing kpt #: 53 total cpu time spent up to now is 14.0 secs Computing kpt #: 54 total cpu time spent up to now is 14.2 secs Computing kpt #: 55 total cpu time spent up to now is 14.3 secs Computing kpt #: 56 total cpu time spent up to now is 14.5 secs Computing kpt #: 57 total cpu time spent up to now is 14.7 secs Computing kpt #: 58 total cpu time spent up to now is 14.8 secs Computing kpt #: 59 total cpu time spent up to now is 15.0 secs Computing kpt #: 60 total cpu time spent up to now is 15.1 secs Computing kpt #: 61 total cpu time spent up to now is 15.3 secs Computing kpt #: 62 total cpu time spent up to now is 15.4 secs Computing kpt #: 63 total cpu time spent up to now is 15.6 secs Computing kpt #: 64 total cpu time spent up to now is 15.8 secs Computing kpt #: 65 total cpu time spent up to now is 15.9 secs Computing kpt #: 66 total cpu time spent up to now is 16.1 secs Computing kpt #: 67 total cpu time spent up to now is 16.2 secs Computing kpt #: 68 total cpu time spent up to now is 16.4 secs Computing kpt #: 69 total cpu time spent up to now is 16.5 secs Computing kpt #: 70 total cpu time spent up to now is 16.7 secs Computing kpt #: 71 total cpu time spent up to now is 16.9 secs Computing kpt #: 72 total cpu time spent up to now is 17.0 secs Computing kpt #: 73 total cpu time spent up to now is 17.2 secs Computing kpt #: 74 total cpu time spent up to now is 17.4 secs Computing kpt #: 75 total cpu time spent up to now is 17.7 secs Computing kpt #: 76 total cpu time spent up to now is 17.9 secs Computing kpt #: 77 total cpu time spent up to now is 18.1 secs Computing kpt #: 78 total cpu time spent up to now is 18.4 secs Computing kpt #: 79 total cpu time spent up to now is 18.6 secs Computing kpt #: 80 total cpu time spent up to now is 18.8 secs Computing kpt #: 81 total cpu time spent up to now is 19.0 secs Computing kpt #: 82 total cpu time spent up to now is 19.2 secs Computing kpt #: 83 total cpu time spent up to now is 19.4 secs Computing kpt #: 84 total cpu time spent up to now is 19.6 secs Computing kpt #: 85 total cpu time spent up to now is 19.8 secs Computing kpt #: 86 total cpu time spent up to now is 20.0 secs Computing kpt #: 87 total cpu time spent up to now is 20.2 secs Computing kpt #: 88 total cpu time spent up to now is 20.3 secs Computing kpt #: 89 total cpu time spent up to now is 20.6 secs Computing kpt #: 90 total cpu time spent up to now is 20.7 secs Computing kpt #: 91 total cpu time spent up to now is 20.9 secs Computing kpt #: 92 total cpu time spent up to now is 21.1 secs Computing kpt #: 93 total cpu time spent up to now is 21.3 secs Computing kpt #: 94 total cpu time spent up to now is 21.5 secs Computing kpt #: 95 total cpu time spent up to now is 21.7 secs Computing kpt #: 96 total cpu time spent up to now is 21.8 secs Computing kpt #: 97 total cpu time spent up to now is 22.0 secs Computing kpt #: 98 total cpu time spent up to now is 22.2 secs Computing kpt #: 99 total cpu time spent up to now is 22.4 secs Computing kpt #: 100 total cpu time spent up to now is 22.6 secs Computing kpt #: 101 total cpu time spent up to now is 22.7 secs Computing kpt #: 102 total cpu time spent up to now is 22.9 secs Computing kpt #: 103 total cpu time spent up to now is 23.1 secs Computing kpt #: 104 total cpu time spent up to now is 23.3 secs Computing kpt #: 105 total cpu time spent up to now is 23.5 secs Computing kpt #: 106 total cpu time spent up to now is 23.7 secs Computing kpt #: 107 total cpu time spent up to now is 23.9 secs Computing kpt #: 108 total cpu time spent up to now is 24.1 secs Computing kpt #: 109 total cpu time spent up to now is 24.3 secs Computing kpt #: 110 total cpu time spent up to now is 24.5 secs Computing kpt #: 111 total cpu time spent up to now is 24.7 secs Computing kpt #: 112 total cpu time spent up to now is 24.9 secs Computing kpt #: 113 total cpu time spent up to now is 25.1 secs Computing kpt #: 114 total cpu time spent up to now is 25.3 secs Computing kpt #: 115 total cpu time spent up to now is 25.5 secs Computing kpt #: 116 total cpu time spent up to now is 25.7 secs Computing kpt #: 117 total cpu time spent up to now is 25.9 secs Computing kpt #: 118 total cpu time spent up to now is 26.1 secs Computing kpt #: 119 total cpu time spent up to now is 26.3 secs Computing kpt #: 120 total cpu time spent up to now is 26.6 secs Computing kpt #: 121 total cpu time spent up to now is 26.8 secs Computing kpt #: 122 total cpu time spent up to now is 27.0 secs Computing kpt #: 123 total cpu time spent up to now is 27.2 secs Computing kpt #: 124 total cpu time spent up to now is 27.4 secs Computing kpt #: 125 total cpu time spent up to now is 27.6 secs Computing kpt #: 126 total cpu time spent up to now is 27.9 secs Computing kpt #: 127 total cpu time spent up to now is 28.1 secs Computing kpt #: 128 total cpu time spent up to now is 28.3 secs Computing kpt #: 129 total cpu time spent up to now is 28.5 secs Computing kpt #: 130 total cpu time spent up to now is 28.7 secs Computing kpt #: 131 total cpu time spent up to now is 29.0 secs Computing kpt #: 132 total cpu time spent up to now is 29.3 secs Computing kpt #: 133 total cpu time spent up to now is 29.5 secs Computing kpt #: 134 total cpu time spent up to now is 29.7 secs Computing kpt #: 135 total cpu time spent up to now is 29.9 secs Computing kpt #: 136 total cpu time spent up to now is 30.0 secs Computing kpt #: 137 total cpu time spent up to now is 30.2 secs Computing kpt #: 138 total cpu time spent up to now is 30.4 secs Computing kpt #: 139 total cpu time spent up to now is 30.5 secs Computing kpt #: 140 total cpu time spent up to now is 30.7 secs Computing kpt #: 141 total cpu time spent up to now is 30.8 secs Computing kpt #: 142 total cpu time spent up to now is 31.0 secs Computing kpt #: 143 total cpu time spent up to now is 31.1 secs Computing kpt #: 144 total cpu time spent up to now is 31.3 secs Computing kpt #: 145 total cpu time spent up to now is 31.5 secs Computing kpt #: 146 total cpu time spent up to now is 31.7 secs Computing kpt #: 147 total cpu time spent up to now is 31.8 secs Computing kpt #: 148 total cpu time spent up to now is 32.0 secs Computing kpt #: 149 total cpu time spent up to now is 32.2 secs Computing kpt #: 150 total cpu time spent up to now is 32.4 secs Computing kpt #: 151 total cpu time spent up to now is 32.6 secs Computing kpt #: 152 total cpu time spent up to now is 32.9 secs Computing kpt #: 153 total cpu time spent up to now is 33.1 secs Computing kpt #: 154 total cpu time spent up to now is 33.3 secs Computing kpt #: 155 total cpu time spent up to now is 33.6 secs Computing kpt #: 156 total cpu time spent up to now is 33.9 secs Computing kpt #: 157 total cpu time spent up to now is 34.2 secs Computing kpt #: 158 total cpu time spent up to now is 34.5 secs Computing kpt #: 159 total cpu time spent up to now is 34.8 secs Computing kpt #: 160 total cpu time spent up to now is 35.2 secs Computing kpt #: 161 total cpu time spent up to now is 35.5 secs Computing kpt #: 162 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 36.2 secs Computing kpt #: 163 total cpu time spent up to now is 36.5 secs Computing kpt #: 164 total cpu time spent up to now is 36.7 secs Computing kpt #: 165 total cpu time spent up to now is 37.3 secs Computing kpt #: 166 total cpu time spent up to now is 37.7 secs Computing kpt #: 167 total cpu time spent up to now is 38.3 secs Computing kpt #: 168 total cpu time spent up to now is 38.8 secs Computing kpt #: 169 total cpu time spent up to now is 39.1 secs Computing kpt #: 170 total cpu time spent up to now is 39.4 secs Computing kpt #: 171 total cpu time spent up to now is 39.8 secs Computing kpt #: 172 total cpu time spent up to now is 40.1 secs Computing kpt #: 173 total cpu time spent up to now is 40.4 secs Computing kpt #: 174 total cpu time spent up to now is 40.7 secs Computing kpt #: 175 total cpu time spent up to now is 41.0 secs Computing kpt #: 176 total cpu time spent up to now is 41.3 secs Computing kpt #: 177 total cpu time spent up to now is 41.6 secs Computing kpt #: 178 total cpu time spent up to now is 41.9 secs Computing kpt #: 179 total cpu time spent up to now is 42.2 secs Computing kpt #: 180 total cpu time spent up to now is 42.4 secs Computing kpt #: 181 total cpu time spent up to now is 42.7 secs Computing kpt #: 182 total cpu time spent up to now is 43.0 secs Computing kpt #: 183 total cpu time spent up to now is 43.3 secs Computing kpt #: 184 total cpu time spent up to now is 43.6 secs Computing kpt #: 185 total cpu time spent up to now is 44.0 secs Computing kpt #: 186 total cpu time spent up to now is 44.2 secs Computing kpt #: 187 total cpu time spent up to now is 44.5 secs Computing kpt #: 188 total cpu time spent up to now is 44.8 secs Computing kpt #: 189 total cpu time spent up to now is 45.1 secs Computing kpt #: 190 total cpu time spent up to now is 45.3 secs Computing kpt #: 191 total cpu time spent up to now is 45.6 secs Computing kpt #: 192 total cpu time spent up to now is 45.9 secs Computing kpt #: 193 total cpu time spent up to now is 46.2 secs Computing kpt #: 194 total cpu time spent up to now is 46.5 secs Computing kpt #: 195 total cpu time spent up to now is 46.7 secs Computing kpt #: 196 total cpu time spent up to now is 47.0 secs Computing kpt #: 197 total cpu time spent up to now is 47.3 secs Computing kpt #: 198 total cpu time spent up to now is 47.5 secs Computing kpt #: 199 total cpu time spent up to now is 47.8 secs Computing kpt #: 200 total cpu time spent up to now is 48.1 secs Computing kpt #: 201 total cpu time spent up to now is 48.3 secs Computing kpt #: 202 total cpu time spent up to now is 48.6 secs Computing kpt #: 203 total cpu time spent up to now is 48.9 secs Computing kpt #: 204 total cpu time spent up to now is 49.1 secs Computing kpt #: 205 total cpu time spent up to now is 49.4 secs Computing kpt #: 206 total cpu time spent up to now is 49.6 secs Computing kpt #: 207 total cpu time spent up to now is 49.8 secs Computing kpt #: 208 total cpu time spent up to now is 50.1 secs Computing kpt #: 209 total cpu time spent up to now is 50.3 secs Computing kpt #: 210 total cpu time spent up to now is 50.5 secs Computing kpt #: 211 total cpu time spent up to now is 50.8 secs Computing kpt #: 212 total cpu time spent up to now is 51.0 secs Computing kpt #: 213 total cpu time spent up to now is 51.3 secs Computing kpt #: 214 total cpu time spent up to now is 51.6 secs Computing kpt #: 215 total cpu time spent up to now is 51.8 secs Computing kpt #: 216 total cpu time spent up to now is 52.1 secs Computing kpt #: 217 total cpu time spent up to now is 52.3 secs Computing kpt #: 218 total cpu time spent up to now is 52.5 secs Computing kpt #: 219 total cpu time spent up to now is 52.8 secs Computing kpt #: 220 total cpu time spent up to now is 53.0 secs Computing kpt #: 221 total cpu time spent up to now is 53.3 secs Computing kpt #: 222 total cpu time spent up to now is 53.5 secs Computing kpt #: 223 total cpu time spent up to now is 53.8 secs Computing kpt #: 224 total cpu time spent up to now is 54.0 secs Computing kpt #: 225 total cpu time spent up to now is 54.2 secs Computing kpt #: 226 total cpu time spent up to now is 54.5 secs Computing kpt #: 227 total cpu time spent up to now is 54.8 secs Computing kpt #: 228 total cpu time spent up to now is 55.0 secs Computing kpt #: 229 total cpu time spent up to now is 55.3 secs Computing kpt #: 230 total cpu time spent up to now is 55.6 secs Computing kpt #: 231 total cpu time spent up to now is 55.9 secs Computing kpt #: 232 total cpu time spent up to now is 56.1 secs Computing kpt #: 233 total cpu time spent up to now is 56.4 secs Computing kpt #: 234 total cpu time spent up to now is 56.8 secs Computing kpt #: 235 total cpu time spent up to now is 57.0 secs Computing kpt #: 236 total cpu time spent up to now is 57.2 secs Computing kpt #: 237 total cpu time spent up to now is 57.4 secs Computing kpt #: 238 total cpu time spent up to now is 57.5 secs Computing kpt #: 239 total cpu time spent up to now is 57.7 secs Computing kpt #: 240 total cpu time spent up to now is 57.9 secs Computing kpt #: 241 total cpu time spent up to now is 58.0 secs Computing kpt #: 242 total cpu time spent up to now is 58.2 secs Computing kpt #: 243 total cpu time spent up to now is 58.3 secs Computing kpt #: 244 total cpu time spent up to now is 58.5 secs Computing kpt #: 245 total cpu time spent up to now is 58.6 secs Computing kpt #: 246 total cpu time spent up to now is 58.8 secs Computing kpt #: 247 total cpu time spent up to now is 59.0 secs Computing kpt #: 248 total cpu time spent up to now is 59.1 secs Computing kpt #: 249 total cpu time spent up to now is 59.3 secs Computing kpt #: 250 total cpu time spent up to now is 59.4 secs Computing kpt #: 251 total cpu time spent up to now is 59.6 secs Computing kpt #: 252 total cpu time spent up to now is 59.8 secs Computing kpt #: 253 total cpu time spent up to now is 59.9 secs Computing kpt #: 254 total cpu time spent up to now is 60.1 secs Computing kpt #: 255 total cpu time spent up to now is 60.3 secs Computing kpt #: 256 total cpu time spent up to now is 60.7 secs Computing kpt #: 257 total cpu time spent up to now is 60.9 secs Computing kpt #: 258 total cpu time spent up to now is 61.2 secs Computing kpt #: 259 total cpu time spent up to now is 61.4 secs Computing kpt #: 260 total cpu time spent up to now is 61.6 secs Computing kpt #: 261 total cpu time spent up to now is 61.8 secs Computing kpt #: 262 total cpu time spent up to now is 62.0 secs Computing kpt #: 263 total cpu time spent up to now is 62.2 secs Computing kpt #: 264 total cpu time spent up to now is 62.4 secs Computing kpt #: 265 total cpu time spent up to now is 62.6 secs Computing kpt #: 266 total cpu time spent up to now is 62.8 secs Computing kpt #: 267 total cpu time spent up to now is 63.0 secs Computing kpt #: 268 total cpu time spent up to now is 63.2 secs Computing kpt #: 269 total cpu time spent up to now is 63.4 secs Computing kpt #: 270 total cpu time spent up to now is 63.5 secs Computing kpt #: 271 total cpu time spent up to now is 63.7 secs Computing kpt #: 272 total cpu time spent up to now is 63.9 secs Computing kpt #: 273 total cpu time spent up to now is 64.0 secs Computing kpt #: 274 total cpu time spent up to now is 64.2 secs Computing kpt #: 275 total cpu time spent up to now is 64.4 secs Computing kpt #: 276 total cpu time spent up to now is 64.5 secs Computing kpt #: 277 total cpu time spent up to now is 64.7 secs Computing kpt #: 278 total cpu time spent up to now is 64.9 secs Computing kpt #: 279 total cpu time spent up to now is 65.0 secs Computing kpt #: 280 total cpu time spent up to now is 65.2 secs Computing kpt #: 281 total cpu time spent up to now is 65.4 secs Computing kpt #: 282 total cpu time spent up to now is 65.5 secs Computing kpt #: 283 total cpu time spent up to now is 65.7 secs Computing kpt #: 284 total cpu time spent up to now is 65.9 secs Computing kpt #: 285 total cpu time spent up to now is 66.1 secs Computing kpt #: 286 total cpu time spent up to now is 66.4 secs Computing kpt #: 287 total cpu time spent up to now is 66.5 secs Computing kpt #: 288 total cpu time spent up to now is 66.7 secs Computing kpt #: 289 total cpu time spent up to now is 66.9 secs Computing kpt #: 290 total cpu time spent up to now is 67.0 secs Computing kpt #: 291 total cpu time spent up to now is 67.2 secs Computing kpt #: 292 total cpu time spent up to now is 67.3 secs Computing kpt #: 293 total cpu time spent up to now is 67.5 secs Computing kpt #: 294 total cpu time spent up to now is 67.6 secs Computing kpt #: 295 total cpu time spent up to now is 67.8 secs Computing kpt #: 296 total cpu time spent up to now is 67.9 secs Computing kpt #: 297 total cpu time spent up to now is 68.1 secs Computing kpt #: 298 total cpu time spent up to now is 68.2 secs Computing kpt #: 299 total cpu time spent up to now is 68.4 secs Computing kpt #: 300 total cpu time spent up to now is 68.5 secs Computing kpt #: 301 total cpu time spent up to now is 68.7 secs Computing kpt #: 302 total cpu time spent up to now is 68.9 secs Computing kpt #: 303 total cpu time spent up to now is 69.0 secs Computing kpt #: 304 total cpu time spent up to now is 69.2 secs Computing kpt #: 305 total cpu time spent up to now is 69.3 secs Computing kpt #: 306 total cpu time spent up to now is 69.5 secs Computing kpt #: 307 total cpu time spent up to now is 69.7 secs Computing kpt #: 308 total cpu time spent up to now is 69.8 secs Computing kpt #: 309 total cpu time spent up to now is 70.0 secs Computing kpt #: 310 total cpu time spent up to now is 70.2 secs Computing kpt #: 311 total cpu time spent up to now is 70.5 secs Computing kpt #: 312 total cpu time spent up to now is 70.6 secs Computing kpt #: 313 total cpu time spent up to now is 70.8 secs Computing kpt #: 314 total cpu time spent up to now is 71.0 secs Computing kpt #: 315 total cpu time spent up to now is 71.2 secs Computing kpt #: 316 total cpu time spent up to now is 71.3 secs Computing kpt #: 317 total cpu time spent up to now is 71.5 secs Computing kpt #: 318 total cpu time spent up to now is 71.7 secs Computing kpt #: 319 total cpu time spent up to now is 71.8 secs Computing kpt #: 320 total cpu time spent up to now is 72.0 secs Computing kpt #: 321 total cpu time spent up to now is 72.1 secs Computing kpt #: 322 total cpu time spent up to now is 72.3 secs Computing kpt #: 323 total cpu time spent up to now is 72.4 secs Computing kpt #: 324 total cpu time spent up to now is 72.6 secs Computing kpt #: 325 total cpu time spent up to now is 72.7 secs Computing kpt #: 326 total cpu time spent up to now is 72.9 secs Computing kpt #: 327 total cpu time spent up to now is 73.0 secs Computing kpt #: 328 total cpu time spent up to now is 73.2 secs Computing kpt #: 329 total cpu time spent up to now is 73.4 secs Computing kpt #: 330 total cpu time spent up to now is 73.5 secs Computing kpt #: 331 total cpu time spent up to now is 73.7 secs Computing kpt #: 332 total cpu time spent up to now is 73.8 secs Computing kpt #: 333 total cpu time spent up to now is 74.0 secs Computing kpt #: 334 total cpu time spent up to now is 74.1 secs Computing kpt #: 335 total cpu time spent up to now is 74.3 secs Computing kpt #: 336 total cpu time spent up to now is 74.4 secs Computing kpt #: 337 total cpu time spent up to now is 74.6 secs Computing kpt #: 338 total cpu time spent up to now is 74.7 secs Computing kpt #: 339 total cpu time spent up to now is 74.9 secs Computing kpt #: 340 total cpu time spent up to now is 75.0 secs Computing kpt #: 341 total cpu time spent up to now is 75.2 secs Computing kpt #: 342 total cpu time spent up to now is 75.3 secs Computing kpt #: 343 total cpu time spent up to now is 75.5 secs Computing kpt #: 344 total cpu time spent up to now is 75.7 secs Computing kpt #: 345 total cpu time spent up to now is 75.8 secs Computing kpt #: 346 total cpu time spent up to now is 76.0 secs Computing kpt #: 347 total cpu time spent up to now is 76.2 secs Computing kpt #: 348 total cpu time spent up to now is 76.4 secs Computing kpt #: 349 total cpu time spent up to now is 76.6 secs Computing kpt #: 350 total cpu time spent up to now is 76.9 secs Computing kpt #: 351 total cpu time spent up to now is 77.1 secs Computing kpt #: 352 total cpu time spent up to now is 77.3 secs Computing kpt #: 353 total cpu time spent up to now is 77.5 secs Computing kpt #: 354 total cpu time spent up to now is 77.7 secs Computing kpt #: 355 total cpu time spent up to now is 77.8 secs Computing kpt #: 356 total cpu time spent up to now is 78.0 secs Computing kpt #: 357 total cpu time spent up to now is 78.2 secs Computing kpt #: 358 total cpu time spent up to now is 78.3 secs Computing kpt #: 359 total cpu time spent up to now is 78.5 secs Computing kpt #: 360 total cpu time spent up to now is 78.6 secs ethr = 6.25E-08, avg # of iterations = 28.3 total cpu time spent up to now is 78.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -13.1078 -13.1078 -10.4700 -10.4700 1.7338 1.7338 3.1240 3.1240 3.1240 3.1240 6.5077 6.5077 6.8830 6.8830 6.8830 6.8830 12.5338 12.5338 12.5338 12.5338 15.0584 15.0584 21.3610 21.3610 k = 0.0000 0.0106-0.0000 ( 3187 PWs) bands (ev): -13.1073 -13.1073 -10.4701 -10.4701 1.7331 1.7331 3.1220 3.1220 3.1248 3.1248 6.5068 6.5068 6.8810 6.8810 6.8823 6.8823 12.5347 12.5347 12.5398 12.5398 15.0627 15.0627 21.3515 21.3517 k = 0.0000 0.0213-0.0000 ( 3171 PWs) bands (ev): -13.1059 -13.1059 -10.4703 -10.4703 1.7311 1.7311 3.1158 3.1158 3.1272 3.1272 6.5040 6.5040 6.8752 6.8752 6.8801 6.8801 12.5376 12.5376 12.5576 12.5576 15.0756 15.0756 21.3232 21.3232 k = 0.0000 0.0319-0.0000 ( 3163 PWs) bands (ev): -13.1036 -13.1036 -10.4708 -10.4708 1.7276 1.7276 3.1057 3.1057 3.1311 3.1311 6.4994 6.4994 6.8656 6.8656 6.8764 6.8764 12.5424 12.5424 12.5870 12.5870 15.0971 15.0971 21.2779 21.2779 k = 0.0000 0.0426-0.0000 ( 3163 PWs) bands (ev): -13.1004 -13.1004 -10.4713 -10.4713 1.7225 1.7225 3.0920 3.0920 3.1365 3.1365 6.4929 6.4929 6.8524 6.8524 6.8713 6.8713 12.5490 12.5490 12.6277 12.6277 15.1273 15.1273 21.2178 21.2178 k = 0.0000 0.0532-0.0000 ( 3171 PWs) bands (ev): -13.0963 -13.0963 -10.4721 -10.4721 1.7158 1.7158 3.0749 3.0749 3.1435 3.1435 6.4845 6.4845 6.8359 6.8359 6.8647 6.8647 12.5575 12.5575 12.6790 12.6790 15.1662 15.1662 21.1454 21.1454 k = 0.0000 0.0638-0.0000 ( 3171 PWs) bands (ev): -13.0913 -13.0913 -10.4730 -10.4730 1.7071 1.7071 3.0549 3.0549 3.1520 3.1520 6.4742 6.4742 6.8164 6.8164 6.8567 6.8567 12.5679 12.5679 12.7404 12.7404 15.2141 15.2141 21.0631 21.0631 k = 0.0000 0.0745-0.0000 ( 3163 PWs) bands (ev): -13.0854 -13.0854 -10.4741 -10.4741 1.6963 1.6963 3.0326 3.0326 3.1621 3.1621 6.4619 6.4619 6.7944 6.7944 6.8472 6.8472 12.5802 12.5802 12.8110 12.8110 15.2710 15.2710 20.9732 20.9732 k = 0.0000 0.0851-0.0000 ( 3155 PWs) bands (ev): -13.0787 -13.0787 -10.4754 -10.4754 1.6830 1.6830 3.0086 3.0086 3.1736 3.1736 6.4474 6.4474 6.7702 6.7702 6.8363 6.8363 12.5942 12.5942 12.8900 12.8900 15.3370 15.3370 20.8775 20.8775 k = 0.0000 0.0957-0.0000 ( 3155 PWs) bands (ev): -13.0711 -13.0711 -10.4768 -10.4768 1.6670 1.6670 2.9834 2.9834 3.1866 3.1866 6.4309 6.4309 6.7442 6.7442 6.8240 6.8240 12.6101 12.6101 12.9765 12.9765 15.4124 15.4124 20.7778 20.7778 k = 0.0000 0.1064-0.0000 ( 3167 PWs) bands (ev): -13.0628 -13.0628 -10.4784 -10.4784 1.6480 1.6480 2.9577 2.9577 3.2011 3.2011 6.4122 6.4122 6.7168 6.7168 6.8103 6.8103 12.6278 12.6278 13.0695 13.0695 15.4972 15.4972 20.6752 20.6752 k = 0.0000 0.1170-0.0000 ( 3167 PWs) bands (ev): -13.0536 -13.0536 -10.4802 -10.4802 1.6256 1.6256 2.9323 2.9323 3.2170 3.2170 6.3912 6.3912 6.6884 6.6884 6.7952 6.7952 12.6472 12.6472 13.1682 13.1682 15.5917 15.5917 20.5709 20.5709 k = 0.0000 0.1277-0.0000 ( 3166 PWs) bands (ev): -13.0437 -13.0437 -10.4822 -10.4822 1.5997 1.5997 2.9079 2.9079 3.2343 3.2343 6.3681 6.3681 6.6595 6.6595 6.7787 6.7787 12.6683 12.6683 13.2714 13.2714 15.6960 15.6960 20.4658 20.4658 k = 0.0000 0.1383-0.0000 ( 3162 PWs) bands (ev): -13.0331 -13.0331 -10.4843 -10.4843 1.5699 1.5699 2.8850 2.8850 3.2529 3.2529 6.3427 6.3427 6.6302 6.6302 6.7609 6.7609 12.6911 12.6911 13.3783 13.3783 15.8102 15.8102 20.3607 20.3607 k = 0.0000 0.1489-0.0000 ( 3162 PWs) bands (ev): -13.0217 -13.0217 -10.4866 -10.4866 1.5362 1.5362 2.8641 2.8641 3.2729 3.2729 6.3153 6.3153 6.6008 6.6008 6.7418 6.7418 12.7155 12.7155 13.4881 13.4881 15.9344 15.9344 20.2559 20.2559 k = 0.0000 0.1596-0.0000 ( 3170 PWs) bands (ev): -13.0098 -13.0098 -10.4891 -10.4891 1.4984 1.4984 2.8458 2.8458 3.2942 3.2942 6.2858 6.2858 6.5716 6.5716 6.7214 6.7214 12.7415 12.7415 13.5998 13.5998 16.0685 16.0685 20.1521 20.1521 k = 0.0000 0.1702-0.0000 ( 3170 PWs) bands (ev): -12.9972 -12.9972 -10.4918 -10.4918 1.4567 1.4567 2.8304 2.8304 3.3168 3.3168 6.2545 6.2545 6.5426 6.5426 6.6997 6.6997 12.7690 12.7690 13.7127 13.7127 16.2125 16.2125 20.0497 20.0497 k = 0.0000 0.1809-0.0000 ( 3162 PWs) bands (ev): -12.9841 -12.9841 -10.4946 -10.4946 1.4112 1.4112 2.8180 2.8180 3.3405 3.3405 6.2217 6.2217 6.5138 6.5138 6.6769 6.6769 12.7980 12.7980 13.8263 13.8263 16.3662 16.3662 19.9491 19.9491 k = 0.0000 0.1915-0.0000 ( 3154 PWs) bands (ev): -12.9704 -12.9704 -10.4976 -10.4976 1.3622 1.3622 2.8089 2.8089 3.3654 3.3654 6.1875 6.1875 6.4853 6.4853 6.6528 6.6528 12.8283 12.8283 13.9399 13.9399 16.5295 16.5295 19.8504 19.8504 k = 0.0000 0.2021-0.0000 ( 3150 PWs) bands (ev): -12.9563 -12.9563 -10.5008 -10.5008 1.3100 1.3100 2.8029 2.8029 3.3914 3.3914 6.1523 6.1523 6.4570 6.4570 6.6276 6.6276 12.8600 12.8600 14.0531 14.0531 16.7019 16.7019 19.7541 19.7541 k = 0.0000 0.2128-0.0000 ( 3158 PWs) bands (ev): -12.9418 -12.9418 -10.5041 -10.5041 1.2550 1.2550 2.8000 2.8000 3.4185 3.4185 6.1163 6.1163 6.4289 6.4289 6.6014 6.6014 12.8929 12.8929 14.1655 14.1655 16.8831 16.8831 19.6601 19.6601 k = 0.0000 0.2234-0.0000 ( 3166 PWs) bands (ev): -12.9270 -12.9270 -10.5075 -10.5075 1.1977 1.1977 2.8000 2.8000 3.4465 3.4465 6.0798 6.0798 6.4010 6.4010 6.5741 6.5741 12.9270 12.9270 14.2768 14.2768 17.0726 17.0726 19.5688 19.5688 k = 0.0000 0.2340-0.0000 ( 3166 PWs) bands (ev): -12.9118 -12.9118 -10.5111 -10.5111 1.1385 1.1385 2.8028 2.8028 3.4753 3.4753 6.0431 6.0431 6.3732 6.3732 6.5459 6.5459 12.9622 12.9622 14.3867 14.3867 17.2697 17.2697 19.4803 19.4803 k = 0.0000 0.2447-0.0000 ( 3178 PWs) bands (ev): -12.8964 -12.8964 -10.5149 -10.5149 1.0780 1.0780 2.8080 2.8080 3.5051 3.5051 6.0063 6.0063 6.3455 6.3455 6.5169 6.5169 12.9982 12.9982 14.4951 14.4951 17.4739 17.4739 19.3948 19.3948 k = 0.0000 0.2553-0.0000 ( 3178 PWs) bands (ev): -12.8808 -12.8808 -10.5187 -10.5187 1.0167 1.0167 2.8155 2.8155 3.5355 3.5355 5.9698 5.9698 6.3179 6.3179 6.4870 6.4870 13.0352 13.0352 14.6019 14.6019 17.6842 17.6842 19.3123 19.3123 k = 0.0000 0.2660-0.0000 ( 3162 PWs) bands (ev): -12.8651 -12.8651 -10.5227 -10.5227 0.9549 0.9549 2.8250 2.8250 3.5666 3.5666 5.9336 5.9336 6.2905 6.2905 6.4565 6.4565 13.0728 13.0728 14.7069 14.7069 17.9000 17.9000 19.2329 19.2329 k = 0.0000 0.2766-0.0000 ( 3162 PWs) bands (ev): -12.8494 -12.8494 -10.5267 -10.5267 0.8931 0.8931 2.8363 2.8363 3.5982 3.5982 5.8980 5.8980 6.2632 6.2632 6.4254 6.4254 13.1110 13.1110 14.8099 14.8099 18.1202 18.1202 19.1568 19.1568 k = 0.0000 0.2872-0.0000 ( 3162 PWs) bands (ev): -12.8337 -12.8337 -10.5308 -10.5308 0.8319 0.8319 2.8490 2.8490 3.6303 3.6303 5.8632 5.8632 6.2361 6.2361 6.3937 6.3937 13.1496 13.1496 14.9109 14.9109 18.3437 18.3437 19.0840 19.0840 k = 0.0000 0.2979-0.0000 ( 3170 PWs) bands (ev): -12.8181 -12.8181 -10.5350 -10.5350 0.7714 0.7714 2.8629 2.8629 3.6626 3.6626 5.8293 5.8293 6.2093 6.2093 6.3617 6.3617 13.1885 13.1885 15.0097 15.0097 18.5693 18.5693 19.0146 19.0146 k = 0.0000 0.3085-0.0000 ( 3170 PWs) bands (ev): -12.8027 -12.8027 -10.5392 -10.5392 0.7122 0.7122 2.8779 2.8779 3.6951 3.6951 5.7964 5.7964 6.1828 6.1828 6.3295 6.3295 13.2275 13.2275 15.1062 15.1062 18.7950 18.7950 18.9491 18.9491 k = 0.0000 0.3191-0.0000 ( 3170 PWs) bands (ev): -12.7876 -12.7876 -10.5434 -10.5434 0.6545 0.6545 2.8936 2.8936 3.7277 3.7277 5.7646 5.7646 6.1568 6.1568 6.2972 6.2972 13.2664 13.2664 15.2002 15.2002 18.8847 18.8847 18.9633 18.9633 k = 0.0000 0.3298-0.0000 ( 3170 PWs) bands (ev): -12.7728 -12.7728 -10.5475 -10.5475 0.5987 0.5987 2.9099 2.9099 3.7601 3.7601 5.7341 5.7341 6.1313 6.1313 6.2649 6.2649 13.3050 13.3050 15.2915 15.2915 18.8262 18.8262 18.9039 18.9039 k = 0.0000 0.3404-0.0000 ( 3174 PWs) bands (ev): -12.7583 -12.7583 -10.5517 -10.5517 0.5450 0.5450 2.9265 2.9265 3.7923 3.7923 5.7050 5.7050 6.1065 6.1065 6.2329 6.2329 13.3431 13.3431 15.3799 15.3799 18.7707 18.7707 18.8480 18.8480 k = 0.0000 0.3511-0.0000 ( 3170 PWs) bands (ev): -12.7444 -12.7444 -10.5558 -10.5558 0.4936 0.4936 2.9432 2.9432 3.8240 3.8240 5.6773 5.6773 6.0824 6.0824 6.2013 6.2013 13.3805 13.3805 15.4651 15.4651 18.7186 18.7186 18.7956 18.7956 k = 0.0000 0.3617-0.0000 ( 3162 PWs) bands (ev): -12.7310 -12.7310 -10.5597 -10.5597 0.4449 0.4449 2.9598 2.9598 3.8551 3.8551 5.6512 5.6512 6.0591 6.0591 6.1703 6.1703 13.4169 13.4169 15.5470 15.5470 18.6702 18.6702 18.7468 18.7468 k = 0.0000 0.3723-0.0000 ( 3162 PWs) bands (ev): -12.7183 -12.7183 -10.5636 -10.5636 0.3990 0.3990 2.9762 2.9762 3.8853 3.8853 5.6267 5.6267 6.0369 6.0369 6.1401 6.1401 13.4521 13.4521 15.6251 15.6251 18.6252 18.6252 18.7016 18.7016 k = 0.0000 0.3830-0.0000 ( 3162 PWs) bands (ev): -12.7062 -12.7062 -10.5672 -10.5672 0.3561 0.3561 2.9920 2.9920 3.9144 3.9144 5.6039 5.6039 6.0159 6.0159 6.1110 6.1110 13.4858 13.4858 15.6991 15.6991 18.5838 18.5838 18.6600 18.6600 k = 0.0000 0.3936-0.0000 ( 3166 PWs) bands (ev): -12.6950 -12.6950 -10.5707 -10.5707 0.3164 0.3164 3.0072 3.0072 3.9421 3.9421 5.5828 5.5828 5.9961 5.9961 6.0832 6.0832 13.5178 13.5178 15.7686 15.7686 18.5461 18.5461 18.6221 18.6221 k = 0.0000 0.4043-0.0000 ( 3166 PWs) bands (ev): -12.6845 -12.6845 -10.5740 -10.5740 0.2801 0.2801 3.0216 3.0216 3.9684 3.9684 5.5636 5.5636 5.9777 5.9777 6.0569 6.0569 13.5479 13.5479 15.8333 15.8333 18.5119 18.5119 18.5877 18.5877 k = 0.0000 0.4149-0.0000 ( 3166 PWs) bands (ev): -12.6750 -12.6750 -10.5770 -10.5770 0.2472 0.2472 3.0349 3.0349 3.9928 3.9928 5.5462 5.5462 5.9608 5.9608 6.0324 6.0324 13.5756 13.5756 15.8927 15.8927 18.4813 18.4813 18.5569 18.5569 k = 0.0000 0.4255-0.0000 ( 3174 PWs) bands (ev): -12.6665 -12.6665 -10.5797 -10.5797 0.2179 0.2179 3.0471 3.0471 4.0151 4.0151 5.5308 5.5308 5.9456 5.9456 6.0100 6.0100 13.6008 13.6008 15.9464 15.9464 18.4543 18.4543 18.5298 18.5298 k = 0.0000 0.4362-0.0000 ( 3182 PWs) bands (ev): -12.6589 -12.6589 -10.5821 -10.5821 0.1923 0.1923 3.0580 3.0580 4.0351 4.0351 5.5173 5.5173 5.9321 5.9321 5.9899 5.9899 13.6233 13.6233 15.9940 15.9940 18.4309 18.4309 18.5063 18.5063 k = 0.0000 0.4468-0.0000 ( 3198 PWs) bands (ev): -12.6525 -12.6525 -10.5842 -10.5842 0.1705 0.1705 3.0674 3.0674 4.0525 4.0525 5.5059 5.5059 5.9205 5.9205 5.9724 5.9724 13.6427 13.6427 16.0351 16.0351 18.4111 18.4111 18.4864 18.4864 k = 0.0000 0.4574-0.0000 ( 3198 PWs) bands (ev): -12.6471 -12.6471 -10.5860 -10.5860 0.1526 0.1526 3.0753 3.0753 4.0672 4.0672 5.4964 5.4964 5.9109 5.9109 5.9577 5.9577 13.6589 13.6589 16.0694 16.0694 18.3949 18.3949 18.4701 18.4701 k = 0.0000 0.4681-0.0000 ( 3198 PWs) bands (ev): -12.6429 -12.6429 -10.5874 -10.5874 0.1386 0.1386 3.0815 3.0815 4.0788 4.0788 5.4891 5.4891 5.9033 5.9033 5.9460 5.9460 13.6717 13.6717 16.0964 16.0964 18.3823 18.3823 18.4575 18.4575 k = 0.0000 0.4787-0.0000 ( 3194 PWs) bands (ev): -12.6399 -12.6399 -10.5884 -10.5884 0.1285 0.1285 3.0860 3.0860 4.0872 4.0872 5.4838 5.4838 5.8979 5.8979 5.9376 5.9376 13.6810 13.6810 16.1159 16.1159 18.3733 18.3733 18.4485 18.4485 k = 0.0000 0.4894-0.0000 ( 3194 PWs) bands (ev): -12.6381 -12.6381 -10.5890 -10.5890 0.1225 0.1225 3.0888 3.0888 4.0923 4.0923 5.4807 5.4807 5.8946 5.8946 5.9324 5.9324 13.6866 13.6866 16.1277 16.1277 18.3679 18.3679 18.4430 18.4430 k = 0.0000 0.5000-0.0000 ( 3178 PWs) bands (ev): -12.6375 -12.6375 -10.5892 -10.5892 0.1205 0.1205 3.0897 3.0897 4.0940 4.0940 5.4796 5.4796 5.8935 5.8935 5.9307 5.9307 13.6885 13.6885 16.1317 16.1317 18.3662 18.3662 18.4412 18.4412 k = 0.0000 0.5000-0.0000 ( 3178 PWs) bands (ev): -12.6375 -12.6375 -10.5892 -10.5892 0.1205 0.1205 3.0897 3.0897 4.0940 4.0940 5.4796 5.4796 5.8935 5.8935 5.9307 5.9307 13.6885 13.6885 16.1317 16.1317 18.3662 18.3662 18.4412 18.4412 k = 0.0106 0.5000-0.0000 ( 3188 PWs) bands (ev): -12.6374 -12.6374 -10.5886 -10.5886 0.1201 0.1201 3.0867 3.0867 4.0894 4.0894 5.4841 5.4841 5.8938 5.8938 5.9311 5.9311 13.6929 13.6929 16.1343 16.1343 18.3340 18.3340 18.4213 18.4213 k = 0.0213 0.5000-0.0000 ( 3192 PWs) bands (ev): -12.6371 -12.6371 -10.5869 -10.5869 0.1189 0.1189 3.0778 3.0778 4.0762 4.0762 5.4972 5.4972 5.8948 5.8948 5.9321 5.9321 13.7060 13.7060 16.1424 16.1424 18.2300 18.2300 18.4063 18.4063 k = 0.0319 0.5000-0.0000 ( 3196 PWs) bands (ev): -12.6365 -12.6365 -10.5841 -10.5841 0.1169 0.1169 3.0625 3.0625 4.0553 4.0553 5.5183 5.5183 5.8965 5.8965 5.9339 5.9339 13.7276 13.7276 16.1559 16.1559 18.0898 18.0898 18.3985 18.3985 k = 0.0426 0.5000-0.0000 ( 3196 PWs) bands (ev): -12.6358 -12.6358 -10.5802 -10.5802 0.1141 0.1141 3.0405 3.0405 4.0287 4.0287 5.5460 5.5460 5.8988 5.8988 5.9364 5.9364 13.7573 13.7573 16.1752 16.1752 17.9340 17.9340 18.3910 18.3910 k = 0.0532 0.5000-0.0000 ( 3192 PWs) bands (ev): -12.6348 -12.6348 -10.5751 -10.5751 0.1106 0.1106 3.0113 3.0113 3.9982 3.9982 5.5791 5.5791 5.9016 5.9016 5.9397 5.9397 13.7945 13.7945 16.2006 16.2006 17.7696 17.7696 18.3824 18.3824 k = 0.0638 0.5000-0.0000 ( 3192 PWs) bands (ev): -12.6337 -12.6337 -10.5690 -10.5690 0.1062 0.1062 2.9743 2.9743 3.9660 3.9660 5.6163 5.6163 5.9049 5.9049 5.9440 5.9440 13.8385 13.8385 16.2324 16.2324 17.6001 17.6001 18.3724 18.3724 k = 0.0745 0.5000-0.0000 ( 3194 PWs) bands (ev): -12.6323 -12.6323 -10.5618 -10.5618 0.1011 0.1011 2.9292 2.9292 3.9340 3.9340 5.6564 5.6564 5.9086 5.9086 5.9491 5.9491 13.8886 13.8886 16.2714 16.2714 17.4274 17.4274 18.3608 18.3608 k = 0.0851 0.5000-0.0000 ( 3186 PWs) bands (ev): -12.6308 -12.6308 -10.5536 -10.5536 0.0952 0.0952 2.8757 2.8757 3.9037 3.9037 5.6983 5.6983 5.9127 5.9127 5.9554 5.9554 13.9438 13.9438 16.3179 16.3179 17.2531 17.2531 18.3477 18.3477 k = 0.0957 0.5000-0.0000 ( 3186 PWs) bands (ev): -12.6291 -12.6291 -10.5443 -10.5443 0.0886 0.0886 2.8139 2.8139 3.8764 3.8764 5.7410 5.7410 5.9171 5.9171 5.9627 5.9627 14.0029 14.0029 16.3728 16.3728 17.0780 17.0780 18.3331 18.3331 k = 0.1064 0.5000-0.0000 ( 3184 PWs) bands (ev): -12.6272 -12.6272 -10.5341 -10.5341 0.0812 0.0812 2.7441 2.7441 3.8526 3.8526 5.7839 5.7839 5.9218 5.9218 5.9712 5.9712 14.0650 14.0650 16.4366 16.4366 16.9029 16.9029 18.3170 18.3170 k = 0.1170 0.5000-0.0000 ( 3180 PWs) bands (ev): -12.6251 -12.6251 -10.5229 -10.5229 0.0730 0.0730 2.6670 2.6670 3.8327 3.8327 5.8263 5.8263 5.9269 5.9269 5.9810 5.9810 14.1287 14.1287 16.5099 16.5099 16.7287 16.7287 18.2996 18.2996 k = 0.1277 0.5000-0.0000 ( 3180 PWs) bands (ev): -12.6228 -12.6228 -10.5108 -10.5108 0.0642 0.0642 2.5835 2.5835 3.8167 3.8167 5.8673 5.8673 5.9326 5.9326 5.9921 5.9921 14.1929 14.1929 16.5513 16.5513 16.5980 16.5980 18.2809 18.2809 k = 0.1383 0.5000-0.0000 ( 3188 PWs) bands (ev): -12.6204 -12.6204 -10.4978 -10.4978 0.0546 0.0546 2.4944 2.4944 3.8044 3.8044 5.9052 5.9052 5.9402 5.9402 6.0048 6.0048 14.2566 14.2566 16.3821 16.3821 16.6905 16.6905 18.2610 18.2610 k = 0.1489 0.5000-0.0000 ( 3184 PWs) bands (ev): -12.6179 -12.6179 -10.4839 -10.4839 0.0443 0.0443 2.4008 2.4008 3.7955 3.7955 5.9314 5.9314 5.9576 5.9576 6.0194 6.0194 14.3187 14.3187 16.2122 16.2122 16.7971 16.7971 18.2400 18.2400 k = 0.1596 0.5000-0.0000 ( 3188 PWs) bands (ev): -12.6152 -12.6152 -10.4693 -10.4693 0.0332 0.0332 2.3036 2.3036 3.7895 3.7895 5.9418 5.9418 5.9879 5.9879 6.0369 6.0369 14.3784 14.3784 16.0443 16.0443 16.9159 16.9159 18.2180 18.2180 k = 0.1702 0.5000-0.0000 ( 3188 PWs) bands (ev): -12.6125 -12.6125 -10.4539 -10.4539 0.0215 0.0215 2.2037 2.2037 3.7861 3.7861 5.9485 5.9485 6.0171 6.0171 6.0590 6.0590 14.4350 14.4350 15.8787 15.8787 17.0469 17.0469 18.1951 18.1951 k = 0.1809 0.5000-0.0000 ( 3184 PWs) bands (ev): -12.6096 -12.6096 -10.4379 -10.4379 0.0091 0.0091 2.1018 2.1018 3.7849 3.7849 5.9544 5.9544 6.0413 6.0413 6.0865 6.0865 14.4880 14.4880 15.7157 15.7157 17.1900 17.1900 18.1714 18.1714 k = 0.1915 0.5000-0.0000 ( 3178 PWs) bands (ev): -12.6066 -12.6066 -10.4212 -10.4212 -0.0040 -0.0040 1.9989 1.9989 3.7857 3.7857 5.9603 5.9603 6.0620 6.0620 6.1171 6.1171 14.5371 14.5371 15.5555 15.5555 17.3452 17.3452 18.1471 18.1471 k = 0.2021 0.5000-0.0000 ( 3182 PWs) bands (ev): -12.6035 -12.6035 -10.4040 -10.4040 -0.0178 -0.0178 1.8955 1.8955 3.7882 3.7882 5.9661 5.9661 6.0815 6.0815 6.1485 6.1485 14.5823 14.5823 15.3983 15.3983 17.5119 17.5119 18.1223 18.1223 k = 0.2128 0.5000-0.0000 ( 3174 PWs) bands (ev): -12.6004 -12.6004 -10.3863 -10.3863 -0.0322 -0.0322 1.7923 1.7923 3.7920 3.7920 5.9719 5.9719 6.1008 6.1008 6.1796 6.1796 14.6234 14.6234 15.2444 15.2444 17.6896 17.6896 18.0971 18.0971 k = 0.2234 0.5000-0.0000 ( 3174 PWs) bands (ev): -12.5972 -12.5972 -10.3682 -10.3682 -0.0473 -0.0473 1.6899 1.6899 3.7971 3.7971 5.9778 5.9778 6.1204 6.1204 6.2098 6.2098 14.6606 14.6606 15.0938 15.0938 17.8771 17.8771 18.0725 18.0725 k = 0.2340 0.5000-0.0000 ( 3180 PWs) bands (ev): -12.5940 -12.5940 -10.3497 -10.3497 -0.0631 -0.0631 1.5888 1.5888 3.8032 3.8032 5.9837 5.9837 6.1403 6.1403 6.2389 6.2389 14.6942 14.6942 14.9467 14.9467 18.0342 18.0342 18.0879 18.0879 k = 0.2447 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5907 -12.5907 -10.3309 -10.3309 -0.0796 -0.0796 1.4895 1.4895 3.8101 3.8101 5.9896 5.9896 6.1606 6.1606 6.2670 6.2670 14.7239 14.7239 14.8039 14.8039 18.0164 18.0164 18.2873 18.2873 k = 0.2553 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5874 -12.5874 -10.3120 -10.3120 -0.0968 -0.0968 1.3923 1.3923 3.8177 3.8177 5.9954 5.9954 6.1814 6.1814 6.2938 6.2938 14.6629 14.6629 14.7523 14.7523 17.9909 17.9909 18.5029 18.5029 k = 0.2660 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5842 -12.5842 -10.2929 -10.2929 -0.1147 -0.1147 1.2979 1.2979 3.8259 3.8259 6.0013 6.0013 6.2024 6.2024 6.3196 6.3196 14.5278 14.5278 14.7761 14.7761 17.9651 17.9651 18.7267 18.7267 k = 0.2766 0.5000-0.0000 ( 3178 PWs) bands (ev): -12.5809 -12.5809 -10.2738 -10.2738 -0.1333 -0.1333 1.2065 1.2065 3.8345 3.8345 6.0071 6.0071 6.2237 6.2237 6.3442 6.3442 14.3967 14.3967 14.7975 14.7975 17.9394 17.9394 18.8394 18.8394 k = 0.2872 0.5000-0.0000 ( 3174 PWs) bands (ev): -12.5777 -12.5777 -10.2548 -10.2548 -0.1526 -0.1526 1.1185 1.1185 3.8434 3.8434 6.0128 6.0128 6.2452 6.2452 6.3678 6.3678 14.2698 14.2698 14.8167 14.8167 17.9140 17.9140 18.7311 18.7311 k = 0.2979 0.5000-0.0000 ( 3174 PWs) bands (ev): -12.5746 -12.5746 -10.2359 -10.2359 -0.1726 -0.1726 1.0342 1.0342 3.8525 3.8525 6.0185 6.0185 6.2667 6.2667 6.3903 6.3903 14.1475 14.1475 14.8337 14.8337 17.8890 17.8890 18.6272 18.6272 k = 0.3085 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5715 -12.5715 -10.2172 -10.2172 -0.1934 -0.1934 0.9540 0.9540 3.8618 3.8618 6.0240 6.0240 6.2881 6.2881 6.4118 6.4118 14.0299 14.0299 14.8489 14.8489 17.8645 17.8645 18.5279 18.5279 k = 0.3191 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5684 -12.5684 -10.1989 -10.1989 -0.2148 -0.2148 0.8782 0.8782 3.8710 3.8710 6.0294 6.0294 6.3093 6.3093 6.4323 6.4323 13.9172 13.9172 14.8623 14.8623 17.8406 17.8406 18.4333 18.4333 k = 0.3298 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5655 -12.5655 -10.1809 -10.1809 -0.2368 -0.2368 0.8069 0.8069 3.8802 3.8802 6.0346 6.0346 6.3301 6.3301 6.4519 6.4519 13.8096 13.8096 14.8742 14.8742 17.8175 17.8175 18.3436 18.3436 k = 0.3404 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5627 -12.5627 -10.1635 -10.1635 -0.2593 -0.2593 0.7404 0.7404 3.8893 3.8893 6.0397 6.0397 6.3504 6.3504 6.4705 6.4705 13.7072 13.7072 14.8847 14.8847 17.7952 17.7952 18.2588 18.2588 k = 0.3511 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5599 -12.5599 -10.1467 -10.1467 -0.2823 -0.2823 0.6789 0.6789 3.8982 3.8982 6.0445 6.0445 6.3700 6.3700 6.4882 6.4882 13.6103 13.6103 14.8940 14.8940 17.7738 17.7738 18.1790 18.1790 k = 0.3617 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5573 -12.5573 -10.1306 -10.1306 -0.3055 -0.3055 0.6223 0.6223 3.9068 3.9068 6.0491 6.0491 6.3887 6.3887 6.5051 6.5051 13.5191 13.5191 14.9022 14.9022 17.7533 17.7533 18.1044 18.1044 k = 0.3723 0.5000-0.0000 ( 3180 PWs) bands (ev): -12.5549 -12.5549 -10.1152 -10.1152 -0.3288 -0.3288 0.5707 0.5707 3.9150 3.9150 6.0535 6.0535 6.4065 6.4065 6.5211 6.5211 13.4337 13.4337 14.9094 14.9094 17.7339 17.7339 18.0351 18.0351 k = 0.3830 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5526 -12.5526 -10.1007 -10.1007 -0.3518 -0.3518 0.5241 0.5241 3.9228 3.9228 6.0576 6.0576 6.4233 6.4233 6.5362 6.5362 13.3542 13.3542 14.9157 14.9157 17.7156 17.7156 17.9712 17.9712 k = 0.3936 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5505 -12.5505 -10.0872 -10.0872 -0.3744 -0.3744 0.4823 0.4823 3.9301 3.9301 6.0614 6.0614 6.4387 6.4387 6.5504 6.5504 13.2810 13.2810 14.9212 14.9212 17.6983 17.6983 17.9129 17.9129 k = 0.4043 0.5000-0.0000 ( 3174 PWs) bands (ev): -12.5485 -12.5485 -10.0747 -10.0747 -0.3962 -0.3962 0.4454 0.4454 3.9369 3.9369 6.0649 6.0649 6.4529 6.4529 6.5636 6.5636 13.2141 13.2141 14.9260 14.9260 17.6822 17.6822 17.8602 17.8602 k = 0.4149 0.5000-0.0000 ( 3174 PWs) bands (ev): -12.5467 -12.5467 -10.0633 -10.0633 -0.4169 -0.4169 0.4130 0.4130 3.9432 3.9432 6.0680 6.0680 6.4656 6.4656 6.5759 6.5759 13.1537 13.1537 14.9301 14.9301 17.6671 17.6671 17.8134 17.8134 k = 0.4255 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5451 -12.5451 -10.0530 -10.0530 -0.4361 -0.4361 0.3850 0.3850 3.9488 3.9488 6.0709 6.0709 6.4769 6.4769 6.5870 6.5870 13.1000 13.1000 14.9335 14.9335 17.6529 17.6529 17.7726 17.7726 k = 0.4362 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5437 -12.5437 -10.0440 -10.0440 -0.4535 -0.4535 0.3613 0.3613 3.9537 3.9537 6.0734 6.0734 6.4867 6.4867 6.5969 6.5969 13.0532 13.0532 14.9364 14.9364 17.6396 17.6396 17.7381 17.7381 k = 0.4468 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5425 -12.5425 -10.0363 -10.0363 -0.4688 -0.4688 0.3416 0.3416 3.9579 3.9579 6.0755 6.0755 6.4950 6.4950 6.6055 6.6055 13.0133 13.0133 14.9388 14.9388 17.6270 17.6270 17.7101 17.7101 k = 0.4574 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5415 -12.5415 -10.0299 -10.0299 -0.4817 -0.4817 0.3257 0.3257 3.9615 3.9615 6.0773 6.0773 6.5018 6.5018 6.6127 6.6127 12.9805 12.9805 14.9408 14.9408 17.6153 17.6153 17.6884 17.6884 k = 0.4681 0.5000-0.0000 ( 3176 PWs) bands (ev): -12.5408 -12.5408 -10.0249 -10.0249 -0.4920 -0.4920 0.3135 0.3135 3.9642 3.9642 6.0786 6.0786 6.5071 6.5071 6.6184 6.6184 12.9549 12.9549 14.9422 14.9422 17.6049 17.6049 17.6728 17.6728 k = 0.4787 0.5000-0.0000 ( 3172 PWs) bands (ev): -12.5402 -12.5402 -10.0213 -10.0213 -0.4995 -0.4995 0.3049 0.3049 3.9662 3.9662 6.0796 6.0796 6.5108 6.5108 6.6226 6.6226 12.9365 12.9365 14.9432 14.9432 17.5966 17.5966 17.6625 17.6625 k = 0.4894 0.5000-0.0000 ( 3168 PWs) bands (ev): -12.5399 -12.5399 -10.0191 -10.0191 -0.5041 -0.5041 0.2997 0.2997 3.9674 3.9674 6.0802 6.0802 6.5131 6.5131 6.6251 6.6251 12.9255 12.9255 14.9439 14.9439 17.5913 17.5913 17.6567 17.6567 k = 0.5000 0.5000-0.0000 ( 3168 PWs) bands (ev): -12.5398 -12.5398 -10.0184 -10.0184 -0.5056 -0.5056 0.2980 0.2980 3.9678 3.9678 6.0804 6.0804 6.5138 6.5138 6.6259 6.6259 12.9218 12.9218 14.9441 14.9441 17.5895 17.5895 17.6548 17.6548 k = 0.5000 0.5000-0.0000 ( 3168 PWs) bands (ev): -12.5398 -12.5398 -10.0184 -10.0184 -0.5056 -0.5056 0.2980 0.2980 3.9678 3.9678 6.0804 6.0804 6.5138 6.5138 6.6259 6.6259 12.9218 12.9218 14.9441 14.9441 17.5895 17.5895 17.6548 17.6548 k = 0.4924 0.4924-0.0000 ( 3168 PWs) bands (ev): -12.5399 -12.5399 -10.0191 -10.0191 -0.5040 -0.5040 0.2998 0.2998 3.9674 3.9674 6.0802 6.0802 6.5130 6.5130 6.6251 6.6251 12.9256 12.9256 14.9439 14.9439 17.5913 17.5913 17.6567 17.6567 k = 0.4848 0.4848-0.0000 ( 3168 PWs) bands (ev): -12.5402 -12.5402 -10.0213 -10.0213 -0.4994 -0.4994 0.3049 0.3049 3.9662 3.9662 6.0796 6.0796 6.5107 6.5107 6.6226 6.6226 12.9367 12.9367 14.9432 14.9432 17.5969 17.5969 17.6625 17.6625 k = 0.4773 0.4773-0.0000 ( 3176 PWs) bands (ev): -12.5408 -12.5408 -10.0250 -10.0250 -0.4917 -0.4917 0.3136 0.3136 3.9641 3.9641 6.0786 6.0786 6.5064 6.5064 6.6189 6.6189 12.9553 12.9553 14.9421 14.9421 17.6057 17.6057 17.6724 17.6724 k = 0.4697 0.4697-0.0000 ( 3180 PWs) bands (ev): -12.5416 -12.5416 -10.0300 -10.0300 -0.4810 -0.4810 0.3257 0.3257 3.9613 3.9613 6.0773 6.0773 6.5000 6.5000 6.6143 6.6143 12.9812 12.9812 14.9406 14.9406 17.6175 17.6175 17.6870 17.6870 k = 0.4621 0.4621-0.0000 ( 3180 PWs) bands (ev): -12.5427 -12.5427 -10.0365 -10.0365 -0.4673 -0.4673 0.3412 0.3412 3.9575 3.9575 6.0757 6.0757 6.4908 6.4908 6.6095 6.6095 13.0144 13.0144 14.9384 14.9384 17.6316 17.6316 17.7066 17.7066 k = 0.4545 0.4545-0.0000 ( 3180 PWs) bands (ev): -12.5440 -12.5440 -10.0442 -10.0442 -0.4507 -0.4507 0.3602 0.3602 3.9530 3.9530 6.0739 6.0739 6.4786 6.4786 6.6049 6.6049 13.0545 13.0545 14.9356 14.9356 17.6477 17.6477 17.7316 17.7316 k = 0.4470 0.4470-0.0000 ( 3181 PWs) bands (ev): -12.5455 -12.5455 -10.0533 -10.0533 -0.4313 -0.4313 0.3826 0.3826 3.9475 3.9475 6.0719 6.0719 6.4630 6.4630 6.6011 6.6011 13.1016 13.1016 14.9320 14.9320 17.6656 17.6656 17.7621 17.7621 k = 0.4394 0.4394-0.0000 ( 3175 PWs) bands (ev): -12.5474 -12.5474 -10.0635 -10.0635 -0.4092 -0.4092 0.4085 0.4085 3.9412 3.9412 6.0698 6.0698 6.4441 6.4441 6.5983 6.5983 13.1554 13.1554 14.9276 14.9276 17.6851 17.6851 17.7980 17.7980 k = 0.4318 0.4318-0.0000 ( 3179 PWs) bands (ev): -12.5496 -12.5496 -10.0749 -10.0749 -0.3846 -0.3846 0.4378 0.4378 3.9339 3.9339 6.0677 6.0677 6.4219 6.4219 6.5964 6.5964 13.2156 13.2156 14.9221 14.9221 17.7064 17.7064 17.8391 17.8391 k = 0.4242 0.4242-0.0000 ( 3179 PWs) bands (ev): -12.5521 -12.5521 -10.0872 -10.0872 -0.3574 -0.3574 0.4705 0.4705 3.9257 3.9257 6.0657 6.0657 6.3969 6.3969 6.5955 6.5955 13.2822 13.2822 14.9155 14.9155 17.7296 17.7296 17.8851 17.8851 k = 0.4167 0.4167-0.0000 ( 3179 PWs) bands (ev): -12.5549 -12.5549 -10.1005 -10.1005 -0.3279 -0.3279 0.5065 0.5065 3.9165 3.9165 6.0639 6.0639 6.3693 6.3693 6.5954 6.5954 13.3548 13.3548 14.9076 14.9076 17.7547 17.7547 17.9359 17.9359 k = 0.4091 0.4091-0.0000 ( 3185 PWs) bands (ev): -12.5581 -12.5581 -10.1147 -10.1147 -0.2961 -0.2961 0.5458 0.5458 3.9064 3.9064 6.0623 6.0623 6.3395 6.3395 6.5960 6.5960 13.4331 13.4331 14.8982 14.8983 17.7819 17.7819 17.9911 17.9911 k = 0.4015 0.4015-0.0000 ( 3189 PWs) bands (ev): -12.5617 -12.5617 -10.1296 -10.1296 -0.2622 -0.2622 0.5883 0.5883 3.8952 3.8952 6.0612 6.0612 6.3080 6.3080 6.5972 6.5972 13.5170 13.5170 14.8873 14.8873 17.8112 17.8112 18.0506 18.0506 k = 0.3939 0.3939-0.0000 ( 3177 PWs) bands (ev): -12.5657 -12.5657 -10.1451 -10.1451 -0.2263 -0.2263 0.6340 0.6340 3.8831 3.8831 6.0605 6.0605 6.2750 6.2750 6.5988 6.5988 13.6062 13.6062 14.8745 14.8745 17.8425 17.8425 18.1140 18.1140 k = 0.3864 0.3864-0.0000 ( 3175 PWs) bands (ev): -12.5702 -12.5702 -10.1611 -10.1611 -0.1885 -0.1885 0.6828 0.6828 3.8700 3.8700 6.0603 6.0603 6.2410 6.2410 6.6009 6.6009 13.7004 13.7004 14.8599 14.8599 17.8761 17.8761 18.1812 18.1812 k = 0.3788 0.3788-0.0000 ( 3167 PWs) bands (ev): -12.5751 -12.5751 -10.1775 -10.1775 -0.1490 -0.1490 0.7345 0.7345 3.8558 3.8558 6.0607 6.0607 6.2063 6.2063 6.6034 6.6034 13.7992 13.7992 14.8432 14.8432 17.9117 17.9117 18.2518 18.2518 k = 0.3712 0.3712-0.0000 ( 3167 PWs) bands (ev): -12.5805 -12.5805 -10.1943 -10.1943 -0.1078 -0.1078 0.7890 0.7890 3.8407 3.8407 6.0618 6.0618 6.1712 6.1712 6.6062 6.6062 13.9024 13.9024 14.8245 14.8245 17.9496 17.9496 18.3258 18.3258 k = 0.3636 0.3636-0.0000 ( 3169 PWs) bands (ev): -12.5864 -12.5864 -10.2112 -10.2112 -0.0650 -0.0650 0.8462 0.8462 3.8246 3.8246 6.0633 6.0633 6.1363 6.1363 6.6093 6.6093 14.0095 14.0095 14.8038 14.8038 17.9896 17.9896 18.4027 18.4027 k = 0.3561 0.3561-0.0000 ( 3175 PWs) bands (ev): -12.5928 -12.5928 -10.2281 -10.2281 -0.0207 -0.0207 0.9060 0.9060 3.8075 3.8075 6.0641 6.0641 6.1030 6.1030 6.6127 6.6127 14.1200 14.1200 14.7812 14.7812 18.0317 18.0317 18.4825 18.4825 k = 0.3485 0.3485-0.0000 ( 3179 PWs) bands (ev): -12.5998 -12.5998 -10.2451 -10.2451 0.0250 0.0250 0.9680 0.9680 3.7896 3.7896 6.0547 6.0547 6.0814 6.0814 6.6163 6.6163 14.2330 14.2330 14.7574 14.7574 18.0759 18.0760 18.5647 18.5647 k = 0.3409 0.3409-0.0000 ( 3179 PWs) bands (ev): -12.6073 -12.6073 -10.2619 -10.2619 0.0719 0.0719 1.0321 1.0321 3.7707 3.7707 6.0257 6.0257 6.0809 6.0809 6.6201 6.6201 14.3464 14.3464 14.7340 14.7340 18.1223 18.1223 18.6491 18.6491 k = 0.3333 0.3333-0.0000 ( 3171 PWs) bands (ev): -12.6154 -12.6154 -10.2785 -10.2785 0.1201 0.1201 1.0982 1.0982 3.7511 3.7511 5.9933 5.9933 6.0858 6.0858 6.6242 6.6242 14.4542 14.4542 14.7168 14.7168 18.1708 18.1708 18.7355 18.7355 k = 0.3258 0.3258-0.0000 ( 3179 PWs) bands (ev): -12.6241 -12.6241 -10.2947 -10.2947 0.1694 0.1694 1.1659 1.1659 3.7307 3.7307 5.9614 5.9614 6.0925 6.0925 6.6284 6.6284 14.5346 14.5346 14.7273 14.7273 18.2212 18.2212 18.8220 18.8220 k = 0.3182 0.3182-0.0000 ( 3187 PWs) bands (ev): -12.6333 -12.6333 -10.3106 -10.3106 0.2197 0.2197 1.2351 1.2351 3.7096 3.7096 5.9306 5.9306 6.1006 6.1006 6.6328 6.6328 14.5534 14.5534 14.7994 14.7994 18.2732 18.2732 18.6736 18.6736 k = 0.3106 0.3106-0.0000 ( 3187 PWs) bands (ev): -12.6432 -12.6432 -10.3260 -10.3260 0.2710 0.2710 1.3054 1.3054 3.6879 3.6879 5.9013 5.9013 6.1098 6.1098 6.6374 6.6374 14.5313 14.5313 14.9121 14.9121 18.3230 18.3230 18.4511 18.4511 k = 0.3030 0.3030-0.0000 ( 3187 PWs) bands (ev): -12.6536 -12.6536 -10.3408 -10.3408 0.3233 0.3233 1.3767 1.3767 3.6657 3.6657 5.8740 5.8740 6.1202 6.1202 6.6422 6.6422 14.4948 14.4948 15.0389 15.0389 18.2120 18.2120 18.3926 18.3926 k = 0.2955 0.2955-0.0000 ( 3191 PWs) bands (ev): -12.6646 -12.6646 -10.3550 -10.3550 0.3763 0.3763 1.4486 1.4486 3.6431 3.6431 5.8487 5.8487 6.1316 6.1316 6.6471 6.6471 14.4515 14.4515 15.1716 15.1716 17.9900 17.9900 18.4487 18.4487 k = 0.2879 0.2879-0.0000 ( 3187 PWs) bands (ev): -12.6762 -12.6762 -10.3685 -10.3685 0.4300 0.4300 1.5209 1.5209 3.6201 3.6201 5.8259 5.8259 6.1441 6.1441 6.6521 6.6521 14.4039 14.4039 15.3077 15.3077 17.7676 17.7676 18.5091 18.5091 k = 0.2803 0.2803-0.0000 ( 3191 PWs) bands (ev): -12.6884 -12.6884 -10.3813 -10.3813 0.4843 0.4843 1.5932 1.5932 3.5969 3.5969 5.8057 5.8057 6.1576 6.1576 6.6573 6.6573 14.3528 14.3528 15.4458 15.4458 17.5467 17.5467 18.5721 18.5721 k = 0.2727 0.2727-0.0000 ( 3203 PWs) bands (ev): -12.7010 -12.7010 -10.3934 -10.3934 0.5392 0.5392 1.6654 1.6654 3.5736 3.5736 5.7883 5.7883 6.1721 6.1721 6.6626 6.6626 14.2989 14.2989 15.5849 15.5849 17.3278 17.3278 18.6371 18.6371 k = 0.2652 0.2652-0.0000 ( 3191 PWs) bands (ev): -12.7142 -12.7142 -10.4046 -10.4046 0.5944 0.5944 1.7371 1.7371 3.5502 3.5502 5.7740 5.7740 6.1875 6.1875 6.6681 6.6681 14.2426 14.2426 15.7243 15.7243 17.1114 17.1114 18.7042 18.7042 k = 0.2576 0.2576-0.0000 ( 3191 PWs) bands (ev): -12.7278 -12.7278 -10.4151 -10.4151 0.6500 0.6500 1.8080 1.8080 3.5268 3.5268 5.7629 5.7629 6.2036 6.2036 6.6736 6.6736 14.1840 14.1840 15.8628 15.8628 16.8974 16.8974 18.7733 18.7733 k = 0.2500 0.2500-0.0000 ( 3195 PWs) bands (ev): -12.7419 -12.7419 -10.4247 -10.4247 0.7057 0.7057 1.8779 1.8779 3.5037 3.5037 5.7553 5.7553 6.2206 6.2206 6.6793 6.6793 14.1235 14.1235 15.9991 15.9991 16.6863 16.6863 18.8443 18.8443 k = 0.2424 0.2424-0.0000 ( 3183 PWs) bands (ev): -12.7563 -12.7563 -10.4336 -10.4336 0.7614 0.7614 1.9466 1.9466 3.4808 3.4808 5.7514 5.7514 6.2382 6.2382 6.6852 6.6852 14.0613 14.0613 16.1312 16.1312 16.4790 16.4790 18.9173 18.9173 k = 0.2348 0.2348-0.0000 ( 3179 PWs) bands (ev): -12.7711 -12.7711 -10.4416 -10.4416 0.8170 0.8170 2.0138 2.0138 3.4582 3.4582 5.7512 5.7512 6.2565 6.2565 6.6911 6.6911 13.9978 13.9978 16.2356 16.2356 16.2968 16.2968 18.9920 18.9920 k = 0.2273 0.2273-0.0000 ( 3173 PWs) bands (ev): -12.7862 -12.7862 -10.4488 -10.4488 0.8723 0.8723 2.0793 2.0793 3.4362 3.4362 5.7549 5.7549 6.2753 6.2753 6.6972 6.6972 13.9331 13.9331 16.0653 16.0653 16.3846 16.3846 18.9891 18.9891 k = 0.2197 0.2197-0.0000 ( 3173 PWs) bands (ev): -12.8015 -12.8015 -10.4553 -10.4553 0.9271 0.9271 2.1429 2.1429 3.4146 3.4146 5.7626 5.7626 6.2946 6.2946 6.7033 6.7033 13.8674 13.8674 15.8676 15.8676 16.4917 16.4917 18.8748 18.8748 k = 0.2121 0.2121-0.0000 ( 3173 PWs) bands (ev): -12.8170 -12.8170 -10.4609 -10.4609 0.9814 0.9814 2.2044 2.2044 3.3936 3.3936 5.7743 5.7743 6.3143 6.3143 6.7097 6.7097 13.8011 13.8011 15.6725 15.6725 16.5842 16.5842 18.7801 18.7801 k = 0.2045 0.2045-0.0000 ( 3171 PWs) bands (ev): -12.8326 -12.8326 -10.4659 -10.4659 1.0348 1.0348 2.2639 2.2639 3.3734 3.3734 5.7900 5.7900 6.3343 6.3343 6.7161 6.7161 13.7344 13.7344 15.4809 15.4809 16.6564 16.6564 18.7101 18.7101 k = 0.1970 0.1970-0.0000 ( 3171 PWs) bands (ev): -12.8483 -12.8483 -10.4701 -10.4701 1.0871 1.0871 2.3211 2.3211 3.3538 3.3538 5.8097 5.8097 6.3545 6.3545 6.7227 6.7227 13.6675 13.6675 15.2931 15.2931 16.7037 16.7037 18.6695 18.6695 k = 0.1894 0.1894-0.0000 ( 3175 PWs) bands (ev): -12.8640 -12.8640 -10.4737 -10.4737 1.1383 1.1383 2.3761 2.3761 3.3351 3.3351 5.8333 5.8333 6.3749 6.3749 6.7294 6.7294 13.6006 13.6006 15.1094 15.1094 16.7225 16.7225 18.6619 18.6619 k = 0.1818 0.1818-0.0000 ( 3175 PWs) bands (ev): -12.8797 -12.8797 -10.4766 -10.4766 1.1881 1.1881 2.4288 2.4288 3.3172 3.3172 5.8605 5.8605 6.3954 6.3954 6.7363 6.7363 13.5340 13.5340 14.9299 14.9299 16.7120 16.7120 18.6881 18.6881 k = 0.1742 0.1742-0.0000 ( 3167 PWs) bands (ev): -12.8952 -12.8952 -10.4790 -10.4790 1.2363 1.2363 2.4794 2.4794 3.3001 3.3001 5.8913 5.8913 6.4159 6.4159 6.7434 6.7434 13.4679 13.4679 14.7550 14.7550 16.6745 16.6745 18.7458 18.7458 k = 0.1667 0.1667-0.0000 ( 3167 PWs) bands (ev): -12.9106 -12.9106 -10.4808 -10.4808 1.2828 1.2828 2.5278 2.5278 3.2839 3.2839 5.9252 5.9252 6.4365 6.4365 6.7506 6.7506 13.4025 13.4025 14.5848 14.5848 16.6145 16.6145 18.8305 18.8305 k = 0.1591 0.1591-0.0000 ( 3167 PWs) bands (ev): -12.9258 -12.9258 -10.4821 -10.4821 1.3272 1.3272 2.5742 2.5742 3.2687 3.2687 5.9619 5.9619 6.4571 6.4571 6.7579 6.7579 13.3380 13.3380 14.4195 14.4195 16.5372 16.5372 18.9369 18.9369 k = 0.1515 0.1515-0.0000 ( 3163 PWs) bands (ev): -12.9407 -12.9407 -10.4830 -10.4830 1.3695 1.3695 2.6187 2.6187 3.2542 3.2542 6.0011 6.0011 6.4776 6.4776 6.7654 6.7654 13.2746 13.2746 14.2594 14.2594 16.4476 16.4476 19.0601 19.0601 k = 0.1439 0.1439-0.0000 ( 3161 PWs) bands (ev): -12.9552 -12.9552 -10.4835 -10.4835 1.4096 1.4096 2.6614 2.6614 3.2407 3.2407 6.0422 6.0422 6.4982 6.4982 6.7731 6.7731 13.2125 13.2125 14.1047 14.1047 16.3499 16.3499 19.1957 19.1957 k = 0.1364 0.1364-0.0000 ( 3161 PWs) bands (ev): -12.9693 -12.9693 -10.4836 -10.4836 1.4472 1.4472 2.7024 2.7024 3.2281 3.2281 6.0847 6.0847 6.5188 6.5188 6.7808 6.7808 13.1520 13.1520 13.9557 13.9557 16.2475 16.2475 19.3402 19.3402 k = 0.1288 0.1288-0.0000 ( 3151 PWs) bands (ev): -12.9830 -12.9830 -10.4834 -10.4834 1.4824 1.4824 2.7419 2.7419 3.2162 3.2162 6.1280 6.1280 6.5397 6.5397 6.7887 6.7887 13.0932 13.0932 13.8126 13.8126 16.1429 16.1429 19.4910 19.4910 k = 0.1212 0.1212-0.0000 ( 3151 PWs) bands (ev): -12.9962 -12.9962 -10.4830 -10.4830 1.5150 1.5150 2.7798 2.7798 3.2052 3.2052 6.1713 6.1713 6.5608 6.5608 6.7967 6.7967 13.0362 13.0362 13.6757 13.6757 16.0380 16.0380 19.6459 19.6459 k = 0.1136 0.1136-0.0000 ( 3165 PWs) bands (ev): -13.0088 -13.0088 -10.4823 -10.4823 1.5451 1.5451 2.8162 2.8162 3.1950 3.1950 6.2140 6.2140 6.5825 6.5825 6.8047 6.8047 12.9814 12.9814 13.5452 13.5452 15.9345 15.9345 19.8028 19.8028 k = 0.1061 0.1061-0.0000 ( 3157 PWs) bands (ev): -13.0208 -13.0208 -10.4815 -10.4815 1.5725 1.5725 2.8512 2.8512 3.1856 3.1856 6.2552 6.2552 6.6048 6.6048 6.8127 6.8127 12.9288 12.9288 13.4214 13.4214 15.8336 15.8336 19.9604 19.9604 k = 0.0985 0.0985-0.0000 ( 3153 PWs) bands (ev): -13.0322 -13.0322 -10.4805 -10.4805 1.5975 1.5975 2.8847 2.8847 3.1769 3.1769 6.2943 6.2943 6.6281 6.6281 6.8206 6.8206 12.8787 12.8787 13.3046 13.3046 15.7362 15.7362 20.1170 20.1170 k = 0.0909 0.0909-0.0000 ( 3159 PWs) bands (ev): -13.0430 -13.0430 -10.4794 -10.4794 1.6199 1.6199 2.9166 2.9166 3.1689 3.1689 6.3306 6.3306 6.6524 6.6524 6.8283 6.8283 12.8312 12.8312 13.1950 13.1950 15.6433 15.6433 20.2712 20.2712 k = 0.0833 0.0833-0.0000 ( 3163 PWs) bands (ev): -13.0530 -13.0530 -10.4783 -10.4783 1.6400 1.6400 2.9468 2.9468 3.1616 3.1616 6.3634 6.3634 6.6778 6.6778 6.8359 6.8359 12.7866 12.7866 13.0929 13.0929 15.5554 15.5554 20.4213 20.4213 k = 0.0758 0.0758-0.0000 ( 3163 PWs) bands (ev): -13.0622 -13.0622 -10.4771 -10.4771 1.6577 1.6577 2.9753 2.9753 3.1550 3.1550 6.3924 6.3924 6.7040 6.7040 6.8431 6.8431 12.7449 12.7449 12.9986 12.9986 15.4734 15.4734 20.5662 20.5662 k = 0.0682 0.0682-0.0000 ( 3155 PWs) bands (ev): -13.0707 -13.0707 -10.4760 -10.4760 1.6733 1.6733 3.0017 3.0017 3.1491 3.1491 6.4175 6.4175 6.7307 6.7307 6.8500 6.8500 12.7066 12.7066 12.9124 12.9124 15.3976 15.3976 20.7042 20.7042 k = 0.0606 0.0606-0.0000 ( 3159 PWs) bands (ev): -13.0783 -13.0783 -10.4749 -10.4749 1.6868 1.6868 3.0261 3.0261 3.1438 3.1438 6.4389 6.4389 6.7573 6.7573 6.8564 6.8564 12.6716 12.6716 12.8344 12.8344 15.3286 15.3286 20.8334 20.8334 k = 0.0530 0.0530-0.0000 ( 3161 PWs) bands (ev): -13.0851 -13.0851 -10.4738 -10.4738 1.6984 1.6984 3.0481 3.0481 3.1391 3.1391 6.4567 6.4567 6.7830 6.7830 6.8623 6.8623 12.6402 12.6402 12.7650 12.7650 15.2667 15.2667 20.9519 20.9519 k = 0.0455 0.0455-0.0000 ( 3165 PWs) bands (ev): -13.0911 -13.0911 -10.4729 -10.4729 1.7081 1.7081 3.0676 3.0676 3.1351 3.1351 6.4713 6.4713 6.8072 6.8072 6.8676 6.8676 12.6125 12.6125 12.7043 12.7043 15.2124 15.2124 21.0578 21.0578 k = 0.0379 0.0379-0.0000 ( 3171 PWs) bands (ev): -13.0961 -13.0961 -10.4720 -10.4720 1.7162 1.7162 3.0845 3.0845 3.1317 3.1317 6.4831 6.4831 6.8289 6.8289 6.8722 6.8722 12.5888 12.5888 12.6526 12.6526 15.1659 15.1659 21.1494 21.1494 k = 0.0303 0.0303-0.0000 ( 3167 PWs) bands (ev): -13.1003 -13.1003 -10.4713 -10.4713 1.7227 1.7227 3.0985 3.0985 3.1290 3.1290 6.4923 6.4923 6.8476 6.8476 6.8760 6.8760 12.5692 12.5692 12.6101 12.6101 15.1275 15.1275 21.2252 21.2252 k = 0.0227 0.0227-0.0000 ( 3167 PWs) bands (ev): -13.1036 -13.1036 -10.4708 -10.4708 1.7276 1.7276 3.1096 3.1096 3.1268 3.1268 6.4992 6.4992 6.8628 6.8628 6.8790 6.8790 12.5538 12.5538 12.5768 12.5768 15.0974 15.0974 21.2845 21.2845 k = 0.0152 0.0152-0.0000 ( 3171 PWs) bands (ev): -13.1059 -13.1059 -10.4703 -10.4703 1.7310 1.7310 3.1176 3.1176 3.1253 3.1253 6.5039 6.5039 6.8739 6.8739 6.8812 6.8812 12.5427 12.5427 12.5529 12.5529 15.0758 15.0758 21.3269 21.3269 k = 0.0076 0.0076-0.0000 ( 3187 PWs) bands (ev): -13.1073 -13.1073 -10.4701 -10.4701 1.7331 1.7331 3.1224 3.1224 3.1243 3.1243 6.5068 6.5068 6.8807 6.8807 6.8826 6.8826 12.5360 12.5360 12.5386 12.5386 15.0627 15.0627 21.3525 21.3527 k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -13.1078 -13.1078 -10.4700 -10.4700 1.7338 1.7338 3.1240 3.1240 3.1240 3.1240 6.5077 6.5077 6.8830 6.8830 6.8830 6.8830 12.5338 12.5338 12.5338 12.5338 15.0584 15.0584 21.3610 21.3610 k = 0.0000 0.0000 0.0000 ( 3191 PWs) bands (ev): -13.1078 -13.1078 -10.4700 -10.4700 1.7338 1.7338 3.1240 3.1240 3.1240 3.1240 6.5077 6.5077 6.8830 6.8830 6.8830 6.8830 12.5338 12.5338 12.5338 12.5338 15.0584 15.0584 21.3610 21.3610 k = 0.0062 0.0062 0.0062 ( 3185 PWs) bands (ev): -13.1073 -13.1073 -10.4701 -10.4701 1.7331 1.7331 3.1227 3.1227 3.1241 3.1241 6.5068 6.5068 6.8807 6.8807 6.8826 6.8826 12.5372 12.5372 12.5374 12.5374 15.0627 15.0627 21.3534 21.3564 k = 0.0123 0.0123 0.0123 ( 3167 PWs) bands (ev): -13.1059 -13.1059 -10.4703 -10.4703 1.7311 1.7311 3.1185 3.1185 3.1243 3.1243 6.5039 6.5039 6.8737 6.8737 6.8816 6.8816 12.5473 12.5473 12.5483 12.5483 15.0757 15.0757 21.3296 21.3297 k = 0.0185 0.0185 0.0185 ( 3161 PWs) bands (ev): -13.1036 -13.1036 -10.4708 -10.4708 1.7276 1.7276 3.1117 3.1117 3.1247 3.1247 6.4991 6.4991 6.8623 6.8623 6.8797 6.8797 12.5642 12.5642 12.5663 12.5663 15.0971 15.0971 21.2911 21.2911 k = 0.0247 0.0247 0.0247 ( 3161 PWs) bands (ev): -13.1003 -13.1003 -10.4713 -10.4713 1.7228 1.7228 3.1021 3.1021 3.1252 3.1252 6.4922 6.4922 6.8468 6.8468 6.8772 6.8772 12.5877 12.5877 12.5914 12.5914 15.1269 15.1269 21.2382 21.2382 k = 0.0309 0.0309 0.0309 ( 3167 PWs) bands (ev): -13.0962 -13.0962 -10.4720 -10.4720 1.7165 1.7165 3.0899 3.0899 3.1258 3.1258 6.4828 6.4828 6.8279 6.8279 6.8738 6.8738 12.6179 12.6179 12.6237 12.6237 15.1648 15.1648 21.1721 21.1721 k = 0.0370 0.0370 0.0370 ( 3167 PWs) bands (ev): -13.0911 -13.0911 -10.4728 -10.4728 1.7088 1.7088 3.0752 3.0752 3.1265 3.1265 6.4707 6.4707 6.8062 6.8062 6.8698 6.8698 12.6547 12.6547 12.6629 12.6629 15.2105 15.2105 21.0940 21.0940 k = 0.0432 0.0432 0.0432 ( 3170 PWs) bands (ev): -13.0852 -13.0852 -10.4737 -10.4737 1.6995 1.6995 3.0579 3.0579 3.1272 3.1272 6.4555 6.4555 6.7825 6.7825 6.8650 6.8650 12.6979 12.6979 12.7090 12.7090 15.2637 15.2637 21.0051 21.0051 k = 0.0494 0.0494 0.0494 ( 3170 PWs) bands (ev): -13.0784 -13.0784 -10.4747 -10.4747 1.6886 1.6886 3.0383 3.0383 3.1279 3.1279 6.4367 6.4367 6.7577 6.7577 6.8595 6.8595 12.7475 12.7475 12.7619 12.7619 15.3239 15.3239 20.9067 20.9067 k = 0.0556 0.0556 0.0556 ( 3170 PWs) bands (ev): -13.0708 -13.0708 -10.4756 -10.4756 1.6762 1.6762 3.0164 3.0164 3.1284 3.1284 6.4141 6.4141 6.7327 6.7327 6.8532 6.8532 12.8034 12.8034 12.8215 12.8215 15.3908 15.3908 20.8000 20.8000 k = 0.0617 0.0617 0.0617 ( 3164 PWs) bands (ev): -13.0624 -13.0624 -10.4766 -10.4766 1.6621 1.6621 2.9923 2.9923 3.1287 3.1287 6.3874 6.3874 6.7084 6.7084 6.8461 6.8461 12.8654 12.8654 12.8875 12.8875 15.4639 15.4639 20.6861 20.6861 k = 0.0679 0.0679 0.0679 ( 3164 PWs) bands (ev): -13.0532 -13.0532 -10.4776 -10.4776 1.6463 1.6463 2.9662 2.9662 3.1285 3.1285 6.3567 6.3567 6.6851 6.6851 6.8383 6.8383 12.9335 12.9335 12.9599 12.9599 15.5426 15.5426 20.5663 20.5663 k = 0.0741 0.0741 0.0741 ( 3152 PWs) bands (ev): -13.0433 -13.0433 -10.4784 -10.4784 1.6289 1.6289 2.9382 2.9382 3.1276 3.1276 6.3223 6.3223 6.6634 6.6634 6.8297 6.8297 13.0075 13.0075 13.0384 13.0384 15.6265 15.6265 20.4414 20.4414 k = 0.0802 0.0802 0.0802 ( 3152 PWs) bands (ev): -13.0326 -13.0326 -10.4791 -10.4791 1.6098 1.6098 2.9083 2.9083 3.1260 3.1260 6.2849 6.2849 6.6432 6.6432 6.8203 6.8203 13.0872 13.0872 13.1230 13.1230 15.7151 15.7151 20.3124 20.3124 k = 0.0864 0.0864 0.0864 ( 3152 PWs) bands (ev): -13.0213 -13.0213 -10.4797 -10.4797 1.5890 1.5890 2.8769 2.8769 3.1231 3.1231 6.2453 6.2453 6.6243 6.6243 6.8101 6.8101 13.1725 13.1725 13.2134 13.2134 15.8077 15.8077 20.1801 20.1801 k = 0.0926 0.0926 0.0926 ( 3155 PWs) bands (ev): -13.0093 -13.0093 -10.4800 -10.4800 1.5666 1.5666 2.8439 2.8439 3.1189 3.1189 6.2045 6.2045 6.6065 6.6065 6.7990 6.7990 13.2634 13.2634 13.3095 13.3095 15.9039 15.9039 20.0453 20.0453 k = 0.0988 0.0988 0.0988 ( 3149 PWs) bands (ev): -12.9967 -12.9967 -10.4800 -10.4800 1.5425 1.5425 2.8096 2.8096 3.1129 3.1129 6.1635 6.1635 6.5895 6.5895 6.7872 6.7872 13.3595 13.3595 13.4110 13.4110 16.0029 16.0029 19.9087 19.9087 k = 0.1049 0.1049 0.1049 ( 3155 PWs) bands (ev): -12.9836 -12.9836 -10.4797 -10.4797 1.5170 1.5170 2.7740 2.7740 3.1048 3.1048 6.1231 6.1231 6.5730 6.5730 6.7745 6.7745 13.4607 13.4607 13.5179 13.5179 16.1043 16.1043 19.7708 19.7708 k = 0.1111 0.1111 0.1111 ( 3155 PWs) bands (ev): -12.9700 -12.9700 -10.4790 -10.4790 1.4899 1.4899 2.7374 2.7374 3.0942 3.0942 6.0844 6.0844 6.5567 6.5567 6.7609 6.7609 13.5670 13.5670 13.6298 13.6298 16.2072 16.2072 19.6321 19.6322 k = 0.1173 0.1173 0.1173 ( 3155 PWs) bands (ev): -12.9560 -12.9560 -10.4779 -10.4779 1.4614 1.4614 2.6998 2.6998 3.0808 3.0808 6.0482 6.0482 6.5405 6.5405 6.7464 6.7464 13.6780 13.6780 13.7467 13.7467 16.3108 16.3108 19.4933 19.4933 k = 0.1235 0.1235 0.1235 ( 3161 PWs) bands (ev): -12.9415 -12.9415 -10.4763 -10.4763 1.4316 1.4316 2.6614 2.6614 3.0643 3.0643 6.0151 6.0151 6.5242 6.5242 6.7310 6.7310 13.7937 13.7937 13.8682 13.8682 16.4144 16.4144 19.3547 19.3547 k = 0.1296 0.1296 0.1296 ( 3161 PWs) bands (ev): -12.9267 -12.9267 -10.4741 -10.4741 1.4005 1.4005 2.6223 2.6223 3.0444 3.0444 5.9858 5.9858 6.5076 6.5076 6.7146 6.7146 13.9139 13.9139 13.9943 13.9943 16.5170 16.5170 19.2168 19.2168 k = 0.1358 0.1358 0.1358 ( 3161 PWs) bands (ev): -12.9116 -12.9116 -10.4712 -10.4712 1.3683 1.3683 2.5827 2.5827 3.0208 3.0208 5.9608 5.9608 6.4905 6.4905 6.6974 6.6974 14.0384 14.0384 14.1248 14.1248 16.6173 16.6173 19.0799 19.0799 k = 0.1420 0.1420 0.1420 ( 3161 PWs) bands (ev): -12.8963 -12.8963 -10.4677 -10.4677 1.3350 1.3350 2.5427 2.5427 2.9933 2.9933 5.9405 5.9405 6.4730 6.4730 6.6791 6.6791 14.1671 14.1671 14.2593 14.2593 16.7139 16.7139 18.9443 18.9443 k = 0.1481 0.1481 0.1481 ( 3167 PWs) bands (ev): -12.8808 -12.8808 -10.4635 -10.4635 1.3007 1.3007 2.5023 2.5023 2.9620 2.9620 5.9252 5.9252 6.4549 6.4549 6.6599 6.6599 14.2997 14.2997 14.3978 14.3978 16.8051 16.8051 18.8104 18.8104 k = 0.1543 0.1543 0.1543 ( 3164 PWs) bands (ev): -12.8652 -12.8652 -10.4585 -10.4585 1.2656 1.2656 2.4618 2.4618 2.9267 2.9267 5.9150 5.9150 6.4361 6.4361 6.6396 6.6396 14.4361 14.4361 14.5401 14.5401 16.8889 16.8889 18.6784 18.6784 k = 0.1605 0.1605 0.1605 ( 3164 PWs) bands (ev): -12.8495 -12.8495 -10.4526 -10.4526 1.2298 1.2298 2.4212 2.4212 2.8875 2.8875 5.9100 5.9100 6.4167 6.4167 6.6184 6.6184 14.5761 14.5761 14.6858 14.6858 16.9626 16.9626 18.5487 18.5487 k = 0.1667 0.1667 0.1667 ( 3164 PWs) bands (ev): -12.8338 -12.8338 -10.4459 -10.4459 1.1932 1.1932 2.3807 2.3807 2.8447 2.8447 5.9099 5.9099 6.3965 6.3965 6.5961 6.5961 14.7195 14.7195 14.8348 14.8348 17.0235 17.0235 18.4214 18.4214 k = 0.1728 0.1728 0.1728 ( 3164 PWs) bands (ev): -12.8182 -12.8182 -10.4382 -10.4382 1.1561 1.1561 2.3402 2.3402 2.7984 2.7984 5.9147 5.9147 6.3756 6.3756 6.5728 6.5728 14.8661 14.8661 14.9869 14.9869 17.0684 17.0684 18.2968 18.2968 k = 0.1790 0.1790 0.1790 ( 3164 PWs) bands (ev): -12.8026 -12.8026 -10.4296 -10.4296 1.1185 1.1185 2.3000 2.3000 2.7489 2.7489 5.9239 5.9239 6.3539 6.3539 6.5484 6.5484 15.0157 15.0157 15.1417 15.1417 17.0942 17.0942 18.1753 18.1753 k = 0.1852 0.1852 0.1852 ( 3164 PWs) bands (ev): -12.7873 -12.7873 -10.4199 -10.4199 1.0805 1.0805 2.2601 2.2601 2.6966 2.6966 5.9373 5.9373 6.3315 6.3315 6.5230 6.5230 15.1680 15.1680 15.2990 15.2990 17.0985 17.0985 18.0572 18.0572 k = 0.1914 0.1914 0.1914 ( 3164 PWs) bands (ev): -12.7721 -12.7721 -10.4093 -10.4093 1.0422 1.0422 2.2205 2.2205 2.6418 2.6418 5.9542 5.9542 6.3083 6.3083 6.4965 6.4965 15.3227 15.3227 15.4583 15.4583 17.0803 17.0803 17.9428 17.9428 k = 0.1975 0.1975 0.1975 ( 3164 PWs) bands (ev): -12.7571 -12.7571 -10.3976 -10.3976 1.0037 1.0037 2.1815 2.1815 2.5849 2.5849 5.9742 5.9742 6.2845 6.2845 6.4689 6.4689 15.4794 15.4794 15.6191 15.6191 17.0400 17.0400 17.8325 17.8325 k = 0.2037 0.2037 0.2037 ( 3170 PWs) bands (ev): -12.7425 -12.7425 -10.3848 -10.3848 0.9650 0.9650 2.1430 2.1430 2.5264 2.5264 5.9965 5.9965 6.2601 6.2601 6.4403 6.4403 15.6375 15.6375 15.7807 15.7807 16.9796 16.9796 17.7272 17.7273 k = 0.2099 0.2099 0.2099 ( 3164 PWs) bands (ev): -12.7282 -12.7282 -10.3709 -10.3709 0.9262 0.9262 2.1050 2.1050 2.4667 2.4667 6.0203 6.0203 6.2356 6.2356 6.4107 6.4107 15.7965 15.7965 15.9420 15.9420 16.9022 16.9022 17.6273 17.6277 k = 0.2160 0.2160 0.2160 ( 3164 PWs) bands (ev): -12.7142 -12.7142 -10.3560 -10.3560 0.8875 0.8875 2.0678 2.0678 2.4061 2.4061 6.0444 6.0444 6.2116 6.2116 6.3800 6.3800 15.9549 15.9549 16.1013 16.1013 16.8117 16.8117 17.5279 17.5279 k = 0.2222 0.2222 0.2222 ( 3170 PWs) bands (ev): -12.7007 -12.7007 -10.3400 -10.3400 0.8488 0.8488 2.0313 2.0313 2.3450 2.3450 6.0664 6.0664 6.1898 6.1898 6.3484 6.3484 16.1104 16.1104 16.2557 16.2557 16.7123 16.7123 17.4353 17.4353 k = 0.2284 0.2284 0.2284 ( 3170 PWs) bands (ev): -12.6876 -12.6876 -10.3229 -10.3229 0.8103 0.8103 1.9956 1.9956 2.2839 2.2839 6.0810 6.0810 6.1752 6.1752 6.3158 6.3158 16.2567 16.2567 16.4000 16.4000 16.6105 16.6105 17.3522 17.3522 k = 0.2346 0.2346 0.2346 ( 3173 PWs) bands (ev): -12.6749 -12.6749 -10.3048 -10.3048 0.7720 0.7720 1.9606 1.9606 2.2230 2.2230 6.0792 6.0792 6.1760 6.1760 6.2822 6.2822 16.3638 16.3638 16.5245 16.5245 16.5335 16.5335 17.2839 17.2839 k = 0.2407 0.2407 0.2407 ( 3173 PWs) bands (ev): -12.6627 -12.6627 -10.2856 -10.2856 0.7340 0.7340 1.9266 1.9266 2.1627 2.1627 6.0615 6.0615 6.1913 6.1913 6.2477 6.2477 16.3290 16.3290 16.5753 16.5753 16.6142 16.6142 17.2412 17.2412 k = 0.2469 0.2469 0.2469 ( 3170 PWs) bands (ev): -12.6510 -12.6510 -10.2655 -10.2655 0.6964 0.6964 1.8935 1.8935 2.1033 2.1033 6.0358 6.0358 6.2123 6.2123 6.2126 6.2126 16.2247 16.2247 16.6464 16.6464 16.6559 16.6559 17.2431 17.2431 k = 0.2531 0.2531 0.2531 ( 3179 PWs) bands (ev): -12.6397 -12.6397 -10.2445 -10.2445 0.6592 0.6592 1.8613 1.8613 2.0450 2.0450 6.0067 6.0067 6.1761 6.1761 6.2351 6.2351 16.1115 16.1115 16.6520 16.6520 16.6719 16.6719 17.3052 17.3052 k = 0.2593 0.2593 0.2593 ( 3179 PWs) bands (ev): -12.6290 -12.6290 -10.2225 -10.2225 0.6224 0.6224 1.8301 1.8301 1.9881 1.9881 5.9755 5.9755 6.1391 6.1391 6.2566 6.2566 15.9979 15.9979 16.6180 16.6180 16.6526 16.6526 17.4195 17.4195 k = 0.2654 0.2654 0.2654 ( 3184 PWs) bands (ev): -12.6188 -12.6188 -10.1998 -10.1998 0.5863 0.5863 1.7999 1.7999 1.9328 1.9328 5.9431 5.9431 6.1014 6.1014 6.2761 6.2761 15.8864 15.8864 16.5677 16.5677 16.6075 16.6075 17.5652 17.5652 k = 0.2716 0.2716 0.2716 ( 3184 PWs) bands (ev): -12.6091 -12.6091 -10.1762 -10.1762 0.5508 0.5508 1.7707 1.7707 1.8793 1.8793 5.9098 5.9098 6.0630 6.0630 6.2928 6.2928 15.7786 15.7786 16.5096 16.5096 16.5506 16.5506 17.7279 17.7279 k = 0.2778 0.2778 0.2778 ( 3190 PWs) bands (ev): -12.5998 -12.5998 -10.1520 -10.1520 0.5160 0.5160 1.7425 1.7425 1.8277 1.8277 5.8756 5.8756 6.0240 6.0240 6.3061 6.3061 15.6754 15.6754 16.4481 16.4481 16.4887 16.4887 17.9002 17.9002 k = 0.2840 0.2840 0.2840 ( 3190 PWs) bands (ev): -12.5911 -12.5911 -10.1271 -10.1271 0.4819 0.4819 1.7154 1.7154 1.7783 1.7783 5.8409 5.8409 5.9845 5.9845 6.3157 6.3157 15.5776 15.5776 16.3857 16.3857 16.4254 16.4254 18.0785 18.0785 k = 0.2901 0.2901 0.2901 ( 3190 PWs) bands (ev): -12.5828 -12.5828 -10.1018 -10.1018 0.4488 0.4488 1.6894 1.6894 1.7310 1.7310 5.8056 5.8056 5.9445 5.9445 6.3211 6.3211 15.4859 15.4859 16.3236 16.3236 16.3624 16.3624 18.2608 18.2608 k = 0.2963 0.2963 0.2963 ( 3202 PWs) bands (ev): -12.5749 -12.5749 -10.0759 -10.0759 0.4165 0.4165 1.6644 1.6644 1.6861 1.6861 5.7699 5.7699 5.9042 5.9042 6.3219 6.3219 15.4008 15.4008 16.2628 16.2628 16.3005 16.3005 18.4459 18.4459 k = 0.3025 0.3025 0.3025 ( 3202 PWs) bands (ev): -12.5675 -12.5675 -10.0497 -10.0497 0.3853 0.3853 1.6405 1.6405 1.6436 1.6436 5.7340 5.7340 5.8635 5.8635 6.3179 6.3179 15.3226 15.3226 16.2036 16.2036 16.2403 16.2403 18.6333 18.6333 k = 0.3086 0.3086 0.3086 ( 3196 PWs) bands (ev): -12.5606 -12.5606 -10.0231 -10.0231 0.3551 0.3551 1.6036 1.6036 1.6177 1.6177 5.6978 5.6978 5.8227 5.8227 6.3090 6.3090 15.2518 15.2518 16.1464 16.1464 16.1822 16.1822 18.8224 18.8224 k = 0.3148 0.3148 0.3148 ( 3190 PWs) bands (ev): -12.5540 -12.5540 -9.9964 -9.9964 0.3261 0.3261 1.5661 1.5661 1.5960 1.5960 5.6615 5.6615 5.7817 5.7817 6.2949 6.2949 15.1886 15.1886 16.0912 16.0912 16.1262 16.1262 19.0127 19.0127 k = 0.3210 0.3210 0.3210 ( 3184 PWs) bands (ev): -12.5479 -12.5479 -9.9696 -9.9696 0.2984 0.2984 1.5311 1.5311 1.5753 1.5753 5.6252 5.6252 5.7407 5.7407 6.2756 6.2756 15.1330 15.1330 16.0384 16.0384 16.0726 16.0726 19.2042 19.2042 k = 0.3272 0.3272 0.3272 ( 3181 PWs) bands (ev): -12.5421 -12.5421 -9.9428 -9.9428 0.2718 0.2718 1.4987 1.4987 1.5558 1.5558 5.5889 5.5889 5.6998 5.6998 6.2510 6.2510 15.0851 15.0851 15.9877 15.9877 16.0213 16.0213 19.3966 19.3966 k = 0.3333 0.3333 0.3333 ( 3181 PWs) bands (ev): -12.5367 -12.5367 -9.9160 -9.9160 0.2466 0.2466 1.4689 1.4689 1.5372 1.5372 5.5528 5.5528 5.6590 5.6590 6.2214 6.2214 15.0449 15.0449 15.9394 15.9394 15.9723 15.9723 19.5896 19.5896 k = 0.3395 0.3395 0.3395 ( 3187 PWs) bands (ev): -12.5316 -12.5316 -9.8895 -9.8895 0.2228 0.2228 1.4416 1.4416 1.5197 1.5197 5.5169 5.5169 5.6186 5.6186 6.1868 6.1868 15.0123 15.0123 15.8934 15.8934 15.9257 15.9257 19.7830 19.7830 k = 0.3457 0.3457 0.3457 ( 3196 PWs) bands (ev): -12.5268 -12.5268 -9.8631 -9.8631 0.2003 0.2003 1.4169 1.4169 1.5032 1.5032 5.4814 5.4814 5.5784 5.5784 6.1474 6.1474 14.9871 14.9871 15.8497 15.8497 15.8815 15.8815 19.9767 19.9767 k = 0.3519 0.3519 0.3519 ( 3196 PWs) bands (ev): -12.5223 -12.5223 -9.8372 -9.8372 0.1793 0.1793 1.3947 1.3947 1.4877 1.4877 5.4463 5.4463 5.5388 5.5388 6.1034 6.1034 14.9691 14.9691 15.8082 15.8082 15.8395 15.8395 20.1706 20.1706 k = 0.3580 0.3580 0.3580 ( 3190 PWs) bands (ev): -12.5181 -12.5181 -9.8116 -9.8116 0.1598 0.1598 1.3750 1.3750 1.4732 1.4732 5.4118 5.4118 5.4997 5.4997 6.0553 6.0553 14.9578 14.9578 15.7690 15.7690 15.7998 15.7998 20.3647 20.3647 k = 0.3642 0.3642 0.3642 ( 3190 PWs) bands (ev): -12.5142 -12.5142 -9.7866 -9.7866 0.1416 0.1416 1.3576 1.3576 1.4596 1.4596 5.3779 5.3779 5.4613 5.4613 6.0034 6.0034 14.9530 14.9530 15.7319 15.7319 15.7623 15.7623 20.5586 20.5586 k = 0.3704 0.3704 0.3704 ( 3178 PWs) bands (ev): -12.5106 -12.5106 -9.7622 -9.7622 0.1249 0.1249 1.3427 1.3427 1.4470 1.4470 5.3446 5.3446 5.4237 5.4237 5.9482 5.9482 14.9541 14.9541 15.6970 15.6970 15.7270 15.7270 20.7523 20.7523 k = 0.3765 0.3765 0.3765 ( 3181 PWs) bands (ev): -12.5071 -12.5071 -9.7385 -9.7385 0.1096 0.1096 1.3301 1.3301 1.4352 1.4352 5.3122 5.3122 5.3870 5.3870 5.8900 5.8900 14.9607 14.9607 15.6641 15.6641 15.6938 15.6938 20.9455 20.9455 k = 0.3827 0.3827 0.3827 ( 3181 PWs) bands (ev): -12.5039 -12.5039 -9.7155 -9.7155 0.0957 0.0957 1.3196 1.3196 1.4243 1.4243 5.2808 5.2808 5.3513 5.3513 5.8294 5.8294 14.9724 14.9724 15.6332 15.6332 15.6626 15.6626 21.1382 21.1382 k = 0.3889 0.3889 0.3889 ( 3181 PWs) bands (ev): -12.5009 -12.5009 -9.6933 -9.6933 0.0831 0.0831 1.3113 1.3113 1.4143 1.4143 5.2502 5.2502 5.3167 5.3167 5.7670 5.7670 14.9884 14.9884 15.6043 15.6043 15.6334 15.6334 21.3303 21.3303 k = 0.3951 0.3951 0.3951 ( 3181 PWs) bands (ev): -12.4982 -12.4982 -9.6720 -9.6720 0.0719 0.0719 1.3050 1.3050 1.4051 1.4051 5.2208 5.2208 5.2833 5.2833 5.7033 5.7033 15.0083 15.0083 15.5774 15.5774 15.6062 15.6062 21.5214 21.5214 k = 0.4012 0.4012 0.4012 ( 3181 PWs) bands (ev): -12.4956 -12.4956 -9.6516 -9.6516 0.0618 0.0618 1.3007 1.3007 1.3966 1.3966 5.1925 5.1925 5.2511 5.2511 5.6388 5.6388 15.0314 15.0314 15.5522 15.5522 15.5809 15.5809 21.7116 21.7116 k = 0.4074 0.4074 0.4074 ( 3175 PWs) bands (ev): -12.4932 -12.4932 -9.6322 -9.6322 0.0529 0.0529 1.2980 1.2980 1.3889 1.3889 5.1655 5.1655 5.2204 5.2204 5.5742 5.5742 15.0572 15.0572 15.5289 15.5289 15.5574 15.5574 21.9003 21.9003 k = 0.4136 0.4136 0.4136 ( 3175 PWs) bands (ev): -12.4910 -12.4910 -9.6139 -9.6139 0.0451 0.0451 1.2970 1.2970 1.3819 1.3819 5.1398 5.1398 5.1912 5.1912 5.5100 5.5100 15.0850 15.0850 15.5074 15.5074 15.5357 15.5357 22.0875 22.0875 k = 0.4198 0.4198 0.4198 ( 3178 PWs) bands (ev): -12.4889 -12.4889 -9.5966 -9.5966 0.0383 0.0383 1.2975 1.2975 1.3755 1.3755 5.1154 5.1154 5.1635 5.1635 5.4469 5.4469 15.1142 15.1142 15.4876 15.4876 15.5157 15.5157 22.2727 22.2727 k = 0.4259 0.4259 0.4259 ( 3184 PWs) bands (ev): -12.4870 -12.4870 -9.5805 -9.5805 0.0324 0.0324 1.2992 1.2992 1.3698 1.3698 5.0926 5.0926 5.1375 5.1375 5.3854 5.3854 15.1443 15.1443 15.4694 15.4694 15.4974 15.4974 22.4550 22.4550 k = 0.4321 0.4321 0.4321 ( 3178 PWs) bands (ev): -12.4853 -12.4853 -9.5655 -9.5655 0.0274 0.0274 1.3019 1.3019 1.3647 1.3647 5.0712 5.0712 5.1133 5.1133 5.3262 5.3262 15.1745 15.1745 15.4528 15.4528 15.4808 15.4808 22.6259 22.6259 k = 0.4383 0.4383 0.4383 ( 3169 PWs) bands (ev): -12.4838 -12.4838 -9.5518 -9.5518 0.0231 0.0231 1.3056 1.3056 1.3602 1.3602 5.0514 5.0514 5.0909 5.0909 5.2699 5.2699 15.2044 15.2044 15.4379 15.4379 15.4659 15.4659 22.6040 22.6040 k = 0.4444 0.4444 0.4444 ( 3163 PWs) bands (ev): -12.4824 -12.4824 -9.5392 -9.5392 0.0195 0.0195 1.3098 1.3098 1.3562 1.3562 5.0331 5.0331 5.0704 5.0704 5.2170 5.2170 15.2332 15.2332 15.4244 15.4244 15.4526 15.4526 22.5496 22.5496 k = 0.4506 0.4506 0.4506 ( 3157 PWs) bands (ev): -12.4811 -12.4811 -9.5280 -9.5280 0.0165 0.0165 1.3145 1.3145 1.3527 1.3527 5.0165 5.0165 5.0518 5.0518 5.1681 5.1681 15.2606 15.2606 15.4125 15.4125 15.4409 15.4409 22.4994 22.4994 k = 0.4568 0.4568 0.4568 ( 3157 PWs) bands (ev): -12.4800 -12.4800 -9.5180 -9.5180 0.0141 0.0141 1.3193 1.3193 1.3496 1.3496 5.0015 5.0015 5.0353 5.0353 5.1238 5.1238 15.2858 15.2858 15.4021 15.4021 15.4308 15.4308 22.4534 22.4534 k = 0.4630 0.4630 0.4630 ( 3163 PWs) bands (ev): -12.4791 -12.4791 -9.5093 -9.5093 0.0121 0.0121 1.3241 1.3241 1.3471 1.3471 4.9880 4.9880 5.0209 5.0209 5.0847 5.0847 15.3085 15.3085 15.3931 15.3931 15.4223 15.4223 22.4125 22.4125 k = 0.4691 0.4691 0.4691 ( 3169 PWs) bands (ev): -12.4783 -12.4783 -9.5019 -9.5019 0.0105 0.0105 1.3285 1.3285 1.3450 1.3450 4.9760 4.9760 5.0086 5.0086 5.0514 5.0514 15.3280 15.3280 15.3855 15.3855 15.4156 15.4156 22.3769 22.3769 k = 0.4753 0.4753 0.4753 ( 3169 PWs) bands (ev): -12.4776 -12.4776 -9.4958 -9.4958 0.0093 0.0093 1.3325 1.3325 1.3433 1.3433 4.9653 4.9653 4.9985 4.9985 5.0243 5.0243 15.3439 15.3439 15.3794 15.3794 15.4108 15.4108 22.3477 22.3477 k = 0.4815 0.4815 0.4815 ( 3175 PWs) bands (ev): -12.4771 -12.4771 -9.4911 -9.4911 0.0084 0.0084 1.3358 1.3358 1.3419 1.3419 4.9558 4.9558 4.9906 4.9906 5.0040 5.0040 15.3557 15.3557 15.3746 15.3746 15.4080 15.4080 22.3246 22.3246 k = 0.4877 0.4877 0.4877 ( 3184 PWs) bands (ev): -12.4768 -12.4768 -9.4877 -9.4877 0.0078 0.0078 1.3382 1.3382 1.3410 1.3410 4.9480 4.9480 4.9849 4.9849 4.9904 4.9904 15.3633 15.3633 15.3712 15.3712 15.4069 15.4069 22.3075 22.3075 k = 0.4938 0.4938 0.4938 ( 3184 PWs) bands (ev): -12.4765 -12.4765 -9.4857 -9.4857 0.0074 0.0074 1.3398 1.3398 1.3405 1.3405 4.9427 4.9427 4.9815 4.9815 4.9828 4.9828 15.3673 15.3673 15.3691 15.3691 15.4070 15.4070 22.2976 22.2976 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): -12.4765 -12.4765 -9.4850 -9.4850 0.0073 0.0073 1.3403 1.3403 1.3403 1.3403 4.9407 4.9407 4.9804 4.9804 4.9804 4.9804 15.3685 15.3685 15.3685 15.3685 15.4071 15.4071 22.2942 22.2942 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): -12.4765 -12.4765 -9.4850 -9.4850 0.0073 0.0073 1.3403 1.3403 1.3403 1.3403 4.9407 4.9407 4.9804 4.9804 4.9804 4.9804 15.3685 15.3685 15.3685 15.3685 15.4071 15.4071 22.2942 22.2942 k = 0.4924 0.5000 0.4924 ( 3184 PWs) bands (ev): -12.4766 -12.4766 -9.4857 -9.4857 0.0074 0.0074 1.3393 1.3393 1.3409 1.3409 4.9427 4.9427 4.9816 4.9816 4.9827 4.9827 15.3671 15.3671 15.3693 15.3693 15.4070 15.4070 22.2976 22.2976 k = 0.4848 0.5000 0.4848 ( 3184 PWs) bands (ev): -12.4768 -12.4768 -9.4877 -9.4877 0.0078 0.0078 1.3364 1.3364 1.3429 1.3429 4.9481 4.9481 4.9856 4.9856 4.9897 4.9897 15.3625 15.3625 15.3717 15.3717 15.4072 15.4072 22.3076 22.3076 k = 0.4773 0.5000 0.4773 ( 3172 PWs) bands (ev): -12.4771 -12.4771 -9.4911 -9.4911 0.0083 0.0083 1.3316 1.3316 1.3462 1.3462 4.9558 4.9558 4.9934 4.9934 5.0015 5.0015 15.3536 15.3536 15.3755 15.3755 15.4091 15.4091 22.3248 22.3248 k = 0.4697 0.5000 0.4697 ( 3166 PWs) bands (ev): -12.4776 -12.4776 -9.4958 -9.4958 0.0091 0.0091 1.3250 1.3250 1.3509 1.3509 4.9641 4.9641 5.0061 5.0061 5.0182 5.0182 15.3398 15.3398 15.3804 15.3804 15.4138 15.4138 22.3482 22.3482 k = 0.4621 0.5000 0.4621 ( 3166 PWs) bands (ev): -12.4783 -12.4783 -9.5019 -9.5019 0.0101 0.0101 1.3169 1.3169 1.3569 1.3569 4.9721 4.9721 5.0243 5.0243 5.0401 5.0401 15.3212 15.3212 15.3859 15.3859 15.4218 15.4218 22.3775 22.3775 k = 0.4545 0.5000 0.4545 ( 3162 PWs) bands (ev): -12.4791 -12.4791 -9.5093 -9.5093 0.0112 0.0112 1.3075 1.3075 1.3644 1.3644 4.9798 4.9798 5.0475 5.0475 5.0673 5.0673 15.2983 15.2983 15.3920 15.3920 15.4332 15.4332 22.4130 22.4130 k = 0.4470 0.5000 0.4470 ( 3162 PWs) bands (ev): -12.4800 -12.4800 -9.5179 -9.5179 0.0124 0.0124 1.2970 1.2970 1.3734 1.3734 4.9876 4.9876 5.0747 5.0747 5.0996 5.0996 15.2716 15.2716 15.3985 15.3985 15.4479 15.4479 22.4541 22.4541 k = 0.4394 0.5000 0.4394 ( 3162 PWs) bands (ev): -12.4811 -12.4811 -9.5279 -9.5279 0.0137 0.0137 1.2856 1.2856 1.3840 1.3840 4.9959 4.9959 5.1055 5.1055 5.1368 5.1368 15.2415 15.2415 15.4057 15.4057 15.4657 15.4657 22.5006 22.5006 k = 0.4318 0.5000 0.4318 ( 3168 PWs) bands (ev): -12.4823 -12.4823 -9.5391 -9.5391 0.0151 0.0151 1.2738 1.2738 1.3961 1.3961 5.0048 5.0048 5.1396 5.1396 5.1783 5.1783 15.2085 15.2085 15.4135 15.4135 15.4866 15.4866 22.5517 22.5517 k = 0.4242 0.5000 0.4242 ( 3172 PWs) bands (ev): -12.4837 -12.4837 -9.5514 -9.5514 0.0164 0.0164 1.2617 1.2617 1.4100 1.4100 5.0144 5.0144 5.1768 5.1768 5.2238 5.2238 15.1731 15.1731 15.4220 15.4220 15.5105 15.5105 22.5756 22.5756 k = 0.4167 0.5000 0.4167 ( 3176 PWs) bands (ev): -12.4852 -12.4852 -9.5650 -9.5650 0.0176 0.0176 1.2498 1.2498 1.4256 1.4256 5.0249 5.0249 5.2168 5.2168 5.2727 5.2727 15.1358 15.1358 15.4315 15.4315 15.5375 15.5375 22.3633 22.3633 k = 0.4091 0.5000 0.4091 ( 3184 PWs) bands (ev): -12.4869 -12.4869 -9.5797 -9.5797 0.0187 0.0187 1.2384 1.2384 1.4430 1.4430 5.0362 5.0362 5.2594 5.2594 5.3244 5.3244 15.0970 15.0970 15.4418 15.4418 15.5675 15.5675 22.1451 22.1451 k = 0.4015 0.5000 0.4015 ( 3176 PWs) bands (ev): -12.4886 -12.4886 -9.5955 -9.5955 0.0195 0.0195 1.2278 1.2278 1.4622 1.4622 5.0483 5.0483 5.3043 5.3043 5.3787 5.3787 15.0573 15.0573 15.4530 15.4530 15.6006 15.6006 21.9250 21.9250 k = 0.3939 0.5000 0.3939 ( 3180 PWs) bands (ev): -12.4906 -12.4906 -9.6123 -9.6123 0.0202 0.0202 1.2183 1.2183 1.4834 1.4834 5.0611 5.0611 5.3513 5.3513 5.4350 5.4350 15.0172 15.0172 15.4652 15.4652 15.6370 15.6370 21.7034 21.7034 k = 0.3864 0.5000 0.3864 ( 3170 PWs) bands (ev): -12.4926 -12.4926 -9.6302 -9.6302 0.0205 0.0205 1.2102 1.2102 1.5065 1.5065 5.0748 5.0748 5.3999 5.3999 5.4929 5.4929 14.9771 14.9771 15.4785 15.4785 15.6766 15.6766 21.4811 21.4811 k = 0.3788 0.5000 0.3788 ( 3166 PWs) bands (ev): -12.4948 -12.4948 -9.6490 -9.6490 0.0205 0.0205 1.2038 1.2038 1.5316 1.5316 5.0893 5.0893 5.4501 5.4501 5.5519 5.5519 14.9377 14.9377 15.4928 15.4928 15.7196 15.7196 21.2582 21.2582 k = 0.3712 0.5000 0.3712 ( 3166 PWs) bands (ev): -12.4971 -12.4971 -9.6687 -9.6687 0.0201 0.0201 1.1993 1.1993 1.5587 1.5587 5.1045 5.1045 5.5013 5.5013 5.6117 5.6117 14.8995 14.8995 15.5082 15.5082 15.7662 15.7662 21.0350 21.0350 k = 0.3636 0.5000 0.3636 ( 3174 PWs) bands (ev): -12.4996 -12.4996 -9.6893 -9.6893 0.0193 0.0193 1.1971 1.1971 1.5879 1.5879 5.1205 5.1205 5.5534 5.5534 5.6717 5.6717 14.8629 14.8629 15.5247 15.5247 15.8163 15.8163 20.8119 20.8119 k = 0.3561 0.5000 0.3561 ( 3180 PWs) bands (ev): -12.5022 -12.5022 -9.7107 -9.7107 0.0180 0.0180 1.1974 1.1974 1.6192 1.6192 5.1371 5.1371 5.6059 5.6059 5.7315 5.7315 14.8284 14.8284 15.5425 15.5425 15.8701 15.8701 20.5892 20.5892 k = 0.3485 0.5000 0.3485 ( 3184 PWs) bands (ev): -12.5049 -12.5049 -9.7328 -9.7328 0.0164 0.0164 1.2002 1.2002 1.6525 1.6525 5.1544 5.1544 5.6586 5.6586 5.7908 5.7908 14.7967 14.7967 15.5614 15.5614 15.9278 15.9278 20.3669 20.3669 k = 0.3409 0.5000 0.3409 ( 3184 PWs) bands (ev): -12.5077 -12.5077 -9.7556 -9.7556 0.0143 0.0143 1.2058 1.2058 1.6878 1.6878 5.1724 5.1724 5.7111 5.7111 5.8491 5.8491 14.7681 14.7681 15.5816 15.5816 15.9895 15.9895 20.1455 20.1455 k = 0.3333 0.5000 0.3333 ( 3190 PWs) bands (ev): -12.5106 -12.5106 -9.7791 -9.7791 0.0119 0.0119 1.2143 1.2143 1.7252 1.7252 5.1909 5.1909 5.7630 5.7630 5.9060 5.9060 14.7431 14.7431 15.6031 15.6031 16.0552 16.0552 19.9249 19.9249 k = 0.3258 0.5000 0.3258 ( 3184 PWs) bands (ev): -12.5137 -12.5137 -9.8031 -9.8031 0.0091 0.0091 1.2258 1.2258 1.7647 1.7647 5.2100 5.2100 5.8142 5.8142 5.9612 5.9612 14.7223 14.7223 15.6260 15.6260 16.1252 16.1252 19.7055 19.7055 k = 0.3182 0.5000 0.3182 ( 3176 PWs) bands (ev): -12.5168 -12.5168 -9.8276 -9.8276 0.0061 0.0061 1.2403 1.2403 1.8061 1.8061 5.2297 5.2297 5.8641 5.8641 6.0143 6.0143 14.7060 14.7060 15.6502 15.6502 16.1995 16.1995 19.4874 19.4874 k = 0.3106 0.5000 0.3106 ( 3180 PWs) bands (ev): -12.5201 -12.5201 -9.8525 -9.8525 0.0029 0.0029 1.2579 1.2579 1.8495 1.8495 5.2498 5.2498 5.9126 5.9126 6.0649 6.0649 14.6947 14.6947 15.6759 15.6759 16.2782 16.2782 19.2706 19.2706 k = 0.3030 0.5000 0.3030 ( 3176 PWs) bands (ev): -12.5234 -12.5234 -9.8779 -9.8779 -0.0004 -0.0004 1.2785 1.2785 1.8948 1.8948 5.2704 5.2704 5.9593 5.9593 6.1128 6.1128 14.6887 14.6887 15.7031 15.7031 16.3615 16.3615 19.0555 19.0555 k = 0.2955 0.5000 0.2955 ( 3172 PWs) bands (ev): -12.5269 -12.5269 -9.9035 -9.9035 -0.0038 -0.0038 1.3023 1.3023 1.9421 1.9421 5.2914 5.2914 6.0039 6.0039 6.1576 6.1576 14.6885 14.6885 15.7318 15.7318 16.4494 16.4494 18.8421 18.8421 k = 0.2879 0.5000 0.2879 ( 3176 PWs) bands (ev): -12.5304 -12.5304 -9.9295 -9.9295 -0.0071 -0.0071 1.3291 1.3291 1.9911 1.9911 5.3127 5.3127 6.0461 6.0461 6.1992 6.1992 14.6944 14.6944 15.7621 15.7621 16.5420 16.5420 18.6304 18.6304 k = 0.2803 0.5000 0.2803 ( 3180 PWs) bands (ev): -12.5340 -12.5340 -9.9556 -9.9556 -0.0102 -0.0102 1.3588 1.3588 2.0419 2.0419 5.3343 5.3343 6.0857 6.0857 6.2371 6.2371 14.7066 14.7066 15.7940 15.7940 16.6394 16.6394 18.4208 18.4208 k = 0.2727 0.5000 0.2727 ( 3180 PWs) bands (ev): -12.5376 -12.5376 -9.9818 -9.9818 -0.0131 -0.0131 1.3915 1.3915 2.0944 2.0944 5.3562 5.3562 6.1223 6.1223 6.2714 6.2714 14.7254 14.7254 15.8277 15.8277 16.7416 16.7416 18.2133 18.2133 k = 0.2652 0.5000 0.2652 ( 3188 PWs) bands (ev): -12.5414 -12.5414 -10.0082 -10.0082 -0.0157 -0.0157 1.4270 1.4270 2.1485 2.1485 5.3784 5.3784 6.1558 6.1558 6.3018 6.3018 14.7510 14.7510 15.8630 15.8630 16.8488 16.8488 18.0082 18.0082 k = 0.2576 0.5000 0.2576 ( 3180 PWs) bands (ev): -12.5452 -12.5452 -10.0345 -10.0345 -0.0179 -0.0179 1.4652 1.4652 2.2042 2.2042 5.4006 5.4006 6.1859 6.1859 6.3282 6.3282 14.7836 14.7836 15.9002 15.9002 16.9607 16.9607 17.8057 17.8057 k = 0.2500 0.5000 0.2500 ( 3180 PWs) bands (ev): -12.5490 -12.5490 -10.0608 -10.0608 -0.0196 -0.0196 1.5061 1.5061 2.2613 2.2613 5.4231 5.4231 6.2124 6.2124 6.3505 6.3505 14.8233 14.8233 15.9391 15.9391 17.0774 17.0774 17.6061 17.6061 k = 0.2424 0.5000 0.2424 ( 3180 PWs) bands (ev): -12.5528 -12.5528 -10.0870 -10.0870 -0.0207 -0.0207 1.5495 1.5495 2.3199 2.3199 5.4455 5.4455 6.2352 6.2352 6.3687 6.3687 14.8702 14.8702 15.9800 15.9800 17.1972 17.1972 17.4110 17.4110 k = 0.2348 0.5000 0.2348 ( 3180 PWs) bands (ev): -12.5567 -12.5567 -10.1130 -10.1130 -0.0213 -0.0213 1.5954 1.5954 2.3797 2.3797 5.4680 5.4680 6.2542 6.2542 6.3829 6.3829 14.9243 14.9243 16.0228 16.0228 17.2056 17.2056 17.3352 17.3352 k = 0.2273 0.5000 0.2273 ( 3180 PWs) bands (ev): -12.5606 -12.5606 -10.1388 -10.1388 -0.0213 -0.0213 1.6435 1.6435 2.4407 2.4407 5.4905 5.4905 6.2692 6.2692 6.3929 6.3929 14.9855 14.9855 16.0675 16.0675 17.0191 17.0191 17.4623 17.4623 k = 0.2197 0.5000 0.2197 ( 3180 PWs) bands (ev): -12.5645 -12.5645 -10.1643 -10.1643 -0.0207 -0.0207 1.6939 1.6939 2.5029 2.5029 5.5129 5.5129 6.2801 6.2801 6.3989 6.3989 15.0538 15.0538 16.1143 16.1143 16.8316 16.8316 17.5983 17.5983 k = 0.2121 0.5000 0.2121 ( 3172 PWs) bands (ev): -12.5685 -12.5685 -10.1895 -10.1895 -0.0194 -0.0194 1.7463 1.7463 2.5660 2.5660 5.5351 5.5351 6.2871 6.2871 6.4009 6.4009 15.1291 15.1291 16.1630 16.1630 16.6473 16.6473 17.7390 17.7390 k = 0.2045 0.5000 0.2045 ( 3180 PWs) bands (ev): -12.5724 -12.5724 -10.2143 -10.2143 -0.0174 -0.0174 1.8006 1.8006 2.6301 2.6301 5.5572 5.5572 6.2900 6.2900 6.3991 6.3991 15.2113 15.2113 16.2132 16.2132 16.4670 16.4670 17.8822 17.8822 k = 0.1970 0.5000 0.1970 ( 3182 PWs) bands (ev): -12.5762 -12.5762 -10.2386 -10.2386 -0.0148 -0.0148 1.8567 1.8567 2.6949 2.6949 5.5790 5.5790 6.2890 6.2890 6.3935 6.3935 15.3000 15.3000 16.2531 16.2531 16.3029 16.3029 17.9667 17.9667 k = 0.1894 0.5000 0.1894 ( 3182 PWs) bands (ev): -12.5801 -12.5801 -10.2625 -10.2625 -0.0115 -0.0115 1.9143 1.9143 2.7604 2.7604 5.6005 5.6005 6.2841 6.2841 6.3842 6.3842 15.3952 15.3952 16.1112 16.1112 16.3269 16.3269 17.8450 17.8450 k = 0.1818 0.5000 0.1818 ( 3182 PWs) bands (ev): -12.5839 -12.5839 -10.2858 -10.2858 -0.0076 -0.0076 1.9734 1.9734 2.8265 2.8265 5.6216 5.6216 6.2756 6.2756 6.3714 6.3714 15.4963 15.4963 15.9432 15.9432 16.3836 16.3836 17.7127 17.7127 k = 0.1742 0.5000 0.1742 ( 3190 PWs) bands (ev): -12.5876 -12.5876 -10.3085 -10.3085 -0.0031 -0.0031 2.0337 2.0337 2.8930 2.8930 5.6424 5.6424 6.2635 6.2635 6.3552 6.3552 15.6024 15.6024 15.7795 15.7795 16.4435 16.4435 17.5842 17.5842 k = 0.1667 0.5000 0.1667 ( 3190 PWs) bands (ev): -12.5913 -12.5913 -10.3306 -10.3306 0.0020 0.0020 2.0951 2.0951 2.9599 2.9599 5.6627 5.6627 6.2481 6.2481 6.3360 6.3360 15.6131 15.6131 15.7212 15.7212 16.5060 16.5060 17.4607 17.4607 k = 0.1591 0.5000 0.1591 ( 3186 PWs) bands (ev): -12.5949 -12.5949 -10.3521 -10.3521 0.0076 0.0076 2.1573 2.1573 3.0269 3.0269 5.6825 5.6825 6.2293 6.2293 6.3139 6.3139 15.4597 15.4597 15.8369 15.8369 16.5710 16.5710 17.3425 17.3425 k = 0.1515 0.5000 0.1515 ( 3174 PWs) bands (ev): -12.5985 -12.5985 -10.3728 -10.3728 0.0136 0.0136 2.2201 2.2201 3.0940 3.0940 5.7017 5.7017 6.2073 6.2073 6.2895 6.2895 15.3091 15.3091 15.9597 15.9597 16.6384 16.6384 17.2298 17.2298 k = 0.1439 0.5000 0.1439 ( 3174 PWs) bands (ev): -12.6019 -12.6019 -10.3927 -10.3927 0.0201 0.0201 2.2833 2.2833 3.1610 3.1610 5.7203 5.7203 6.1819 6.1819 6.2632 6.2632 15.1633 15.1633 16.0874 16.0874 16.7082 16.7082 17.1227 17.1227 k = 0.1364 0.5000 0.1364 ( 3180 PWs) bands (ev): -12.6052 -12.6052 -10.4119 -10.4119 0.0269 0.0269 2.3465 2.3465 3.2278 3.2278 5.7383 5.7383 6.1530 6.1530 6.2358 6.2358 15.0229 15.0229 16.2193 16.2193 16.7797 16.7797 17.0220 17.0220 k = 0.1288 0.5000 0.1288 ( 3176 PWs) bands (ev): -12.6084 -12.6084 -10.4302 -10.4302 0.0339 0.0339 2.4096 2.4096 3.2943 3.2943 5.7555 5.7555 6.1206 6.1206 6.2079 6.2079 14.8881 14.8881 16.3550 16.3550 16.8482 16.8482 16.9325 16.9325 k = 0.1212 0.5000 0.1212 ( 3176 PWs) bands (ev): -12.6115 -12.6115 -10.4477 -10.4477 0.0411 0.0411 2.4721 2.4721 3.3602 3.3602 5.7719 5.7719 6.0845 6.0845 6.1800 6.1800 14.7591 14.7591 16.4941 16.4941 16.8246 16.8246 16.9433 16.9433 k = 0.1136 0.5000 0.1136 ( 3180 PWs) bands (ev): -12.6145 -12.6145 -10.4642 -10.4642 0.0485 0.0485 2.5337 2.5337 3.4256 3.4256 5.7875 5.7875 6.0451 6.0451 6.1527 6.1527 14.6363 14.6363 16.6359 16.6359 16.7435 16.7435 17.0203 17.0203 k = 0.1061 0.5000 0.1061 ( 3196 PWs) bands (ev): -12.6173 -12.6173 -10.4799 -10.4799 0.0559 0.0559 2.5942 2.5942 3.4901 3.4901 5.8022 5.8022 6.0028 6.0028 6.1261 6.1261 14.5199 14.5199 16.6641 16.6641 16.7808 16.7808 17.1028 17.1028 k = 0.0985 0.5000 0.0985 ( 3200 PWs) bands (ev): -12.6199 -12.6199 -10.4946 -10.4946 0.0632 0.0632 2.6530 2.6530 3.5536 3.5536 5.8157 5.8157 5.9581 5.9581 6.1004 6.1004 14.4101 14.4101 16.5907 16.5907 16.9266 16.9266 17.1889 17.1889 k = 0.0909 0.5000 0.0909 ( 3188 PWs) bands (ev): -12.6224 -12.6224 -10.5083 -10.5083 0.0704 0.0704 2.7099 2.7099 3.6158 3.6158 5.8276 5.8276 5.9122 5.9122 6.0758 6.0758 14.3072 14.3072 16.5225 16.5225 17.0736 17.0736 17.2781 17.2781 k = 0.0833 0.5000 0.0833 ( 3192 PWs) bands (ev): -12.6248 -12.6248 -10.5210 -10.5210 0.0774 0.0774 2.7643 2.7643 3.6766 3.6766 5.8338 5.8338 5.8697 5.8697 6.0525 6.0525 14.2114 14.2114 16.4598 16.4598 17.2206 17.2206 17.3706 17.3706 k = 0.0758 0.5000 0.0758 ( 3188 PWs) bands (ev): -12.6269 -12.6269 -10.5326 -10.5326 0.0841 0.0841 2.8159 2.8159 3.7356 3.7356 5.8066 5.8066 5.8588 5.8588 6.0305 6.0305 14.1230 14.1230 16.4026 16.4026 17.3659 17.3659 17.4670 17.4670 k = 0.0682 0.5000 0.0682 ( 3184 PWs) bands (ev): -12.6289 -12.6289 -10.5433 -10.5433 0.0904 0.0904 2.8642 2.8642 3.7924 3.7924 5.7603 5.7603 5.8660 5.8660 6.0102 6.0102 14.0422 14.0422 16.3509 16.3509 17.5062 17.5062 17.5698 17.5698 k = 0.0606 0.5000 0.0606 ( 3184 PWs) bands (ev): -12.6307 -12.6307 -10.5528 -10.5528 0.0963 0.0963 2.9089 2.9089 3.8466 3.8466 5.7129 5.7129 5.8740 5.8740 5.9917 5.9917 13.9693 13.9693 16.3047 16.3047 17.6332 17.6332 17.6859 17.6859 k = 0.0530 0.5000 0.0530 ( 3188 PWs) bands (ev): -12.6322 -12.6322 -10.5613 -10.5613 0.1017 0.1017 2.9494 2.9494 3.8976 3.8976 5.6667 5.6667 5.8811 5.8811 5.9753 5.9753 13.9043 13.9043 16.2641 16.2641 17.7451 17.7451 17.8150 17.8150 k = 0.0455 0.5000 0.0455 ( 3182 PWs) bands (ev): -12.6336 -12.6336 -10.5686 -10.5686 0.1065 0.1065 2.9854 2.9854 3.9446 3.9446 5.6231 5.6231 5.8870 5.8870 5.9612 5.9612 13.8476 13.8476 16.2289 16.2289 17.8523 17.8523 17.9449 17.9449 k = 0.0379 0.5000 0.0379 ( 3194 PWs) bands (ev): -12.6348 -12.6348 -10.5749 -10.5749 0.1107 0.1107 3.0165 3.0165 3.9869 3.9869 5.5832 5.5832 5.8914 5.8914 5.9497 5.9497 13.7993 13.7993 16.1991 16.1991 17.9588 17.9588 18.0681 18.0681 k = 0.0303 0.5000 0.0303 ( 3194 PWs) bands (ev): -12.6358 -12.6358 -10.5800 -10.5800 0.1141 0.1141 3.0425 3.0425 4.0235 4.0235 5.5481 5.5481 5.8940 5.8940 5.9411 5.9411 13.7596 13.7596 16.1748 16.1748 18.0652 18.0652 18.1801 18.1801 k = 0.0227 0.5000 0.0227 ( 3194 PWs) bands (ev): -12.6365 -12.6365 -10.5840 -10.5840 0.1169 0.1169 3.0630 3.0630 4.0534 4.0534 5.5192 5.5192 5.8948 5.8948 5.9355 5.9355 13.7286 13.7286 16.1559 16.1559 18.1694 18.1694 18.2769 18.2769 k = 0.0152 0.5000 0.0152 ( 3194 PWs) bands (ev): -12.6371 -12.6371 -10.5869 -10.5869 0.1189 0.1189 3.0778 3.0778 4.0756 4.0756 5.4976 5.4976 5.8945 5.8945 5.9325 5.9325 13.7063 13.7063 16.1424 16.1424 18.2659 18.2659 18.3551 18.3551 k = 0.0076 0.5000 0.0076 ( 3190 PWs) bands (ev): -12.6374 -12.6374 -10.5886 -10.5886 0.1201 0.1201 3.0867 3.0867 4.0894 4.0894 5.4842 5.4842 5.8938 5.8938 5.9311 5.9311 13.6929 13.6929 16.1344 16.1344 18.3392 18.3392 18.4138 18.4138 k = 0.0000 0.5000-0.0000 ( 3178 PWs) bands (ev): -12.6375 -12.6375 -10.5892 -10.5892 0.1205 0.1205 3.0897 3.0897 4.0940 4.0940 5.4796 5.4796 5.8935 5.8935 5.9307 5.9307 13.6885 13.6885 16.1317 16.1317 18.3662 18.3662 18.4412 18.4412 k = 0.5000 0.5000-0.0000 ( 3168 PWs) bands (ev): -12.5398 -12.5398 -10.0184 -10.0184 -0.5056 -0.5056 0.2980 0.2980 3.9678 3.9678 6.0804 6.0804 6.5138 6.5138 6.6259 6.6259 12.9218 12.9218 14.9441 14.9441 17.5895 17.5895 17.6548 17.6548 k = 0.5000 0.5000 0.0106 ( 3168 PWs) bands (ev): -12.5397 -12.5397 -10.0178 -10.0178 -0.5049 -0.5049 0.2989 0.2989 3.9635 3.9635 6.0789 6.0789 6.5122 6.5122 6.6244 6.6244 12.9245 12.9245 14.9520 14.9520 17.5831 17.5831 17.6483 17.6483 k = 0.5000 0.5000 0.0213 ( 3176 PWs) bands (ev): -12.5395 -12.5395 -10.0162 -10.0162 -0.5029 -0.5029 0.3015 0.3015 3.9506 3.9506 6.0743 6.0743 6.5076 6.5076 6.6197 6.6197 12.9326 12.9326 14.9756 14.9756 17.5642 17.5642 17.6290 17.6290 k = 0.5000 0.5000 0.0319 ( 3176 PWs) bands (ev): -12.5391 -12.5391 -10.0136 -10.0136 -0.4994 -0.4994 0.3059 0.3059 3.9292 3.9292 6.0667 6.0667 6.4998 6.4998 6.6119 6.6119 12.9460 12.9460 15.0149 15.0149 17.5335 17.5335 17.5977 17.5977 k = 0.5000 0.5000 0.0426 ( 3176 PWs) bands (ev): -12.5387 -12.5387 -10.0099 -10.0099 -0.4947 -0.4947 0.3120 0.3120 3.8997 3.8997 6.0561 6.0561 6.4889 6.4889 6.6011 6.6011 12.9647 12.9647 15.0696 15.0696 17.4919 17.4919 17.5553 17.5553 k = 0.5000 0.5000 0.0532 ( 3176 PWs) bands (ev): -12.5380 -12.5380 -10.0051 -10.0051 -0.4886 -0.4886 0.3198 0.3198 3.8622 3.8622 6.0426 6.0426 6.4751 6.4751 6.5872 6.5872 12.9885 12.9885 15.1393 15.1393 17.4409 17.4409 17.5033 17.5033 k = 0.5000 0.5000 0.0638 ( 3184 PWs) bands (ev): -12.5373 -12.5373 -9.9994 -9.9994 -0.4812 -0.4812 0.3294 0.3294 3.8171 3.8171 6.0264 6.0264 6.4583 6.4583 6.5703 6.5703 13.0174 13.0174 15.2237 15.2237 17.3817 17.3817 17.4430 17.4430 k = 0.5000 0.5000 0.0745 ( 3184 PWs) bands (ev): -12.5364 -12.5364 -9.9926 -9.9926 -0.4725 -0.4725 0.3406 0.3406 3.7650 3.7650 6.0076 6.0076 6.4386 6.4386 6.5505 6.5505 13.0511 13.0511 15.3222 15.3222 17.3158 17.3158 17.3758 17.3758 k = 0.5000 0.5000 0.0851 ( 3192 PWs) bands (ev): -12.5354 -12.5354 -9.9848 -9.9848 -0.4625 -0.4625 0.3535 0.3535 3.7063 3.7063 5.9862 5.9862 6.4161 6.4161 6.5278 6.5278 13.0896 13.0896 15.4345 15.4345 17.2446 17.2446 17.3032 17.3032 k = 0.5000 0.5000 0.0957 ( 3188 PWs) bands (ev): -12.5343 -12.5343 -9.9761 -9.9761 -0.4514 -0.4514 0.3680 0.3680 3.6414 3.6414 5.9625 5.9625 6.3909 6.3909 6.5022 6.5022 13.1326 13.1326 15.5598 15.5598 17.1693 17.1693 17.2264 17.2264 k = 0.5000 0.5000 0.1064 ( 3188 PWs) bands (ev): -12.5330 -12.5330 -9.9664 -9.9664 -0.4390 -0.4390 0.3842 0.3842 3.5711 3.5711 5.9366 5.9366 6.3630 6.3630 6.4738 6.4738 13.1799 13.1799 15.6977 15.6977 17.0911 17.0911 17.1466 17.1466 k = 0.5000 0.5000 0.1170 ( 3196 PWs) bands (ev): -12.5317 -12.5317 -9.9559 -9.9559 -0.4256 -0.4256 0.4020 0.4020 3.4958 3.4958 5.9087 5.9087 6.3327 6.3327 6.4427 6.4427 13.2312 13.2312 15.8474 15.8474 17.0110 17.0110 17.0647 17.0647 k = 0.5000 0.5000 0.1277 ( 3180 PWs) bands (ev): -12.5302 -12.5302 -9.9445 -9.9445 -0.4110 -0.4110 0.4213 0.4213 3.4162 3.4162 5.8791 5.8791 6.3000 6.3000 6.4091 6.4091 13.2865 13.2865 16.0083 16.0083 16.9300 16.9300 16.9818 16.9818 k = 0.5000 0.5000 0.1383 ( 3184 PWs) bands (ev): -12.5287 -12.5287 -9.9323 -9.9323 -0.3954 -0.3954 0.4421 0.4421 3.3328 3.3328 5.8478 5.8478 6.2650 6.2650 6.3729 6.3729 13.3453 13.3453 16.1796 16.1796 16.8490 16.8490 16.8984 16.8984 k = 0.5000 0.5000 0.1489 ( 3184 PWs) bands (ev): -12.5270 -12.5270 -9.9193 -9.9193 -0.3789 -0.3789 0.4644 0.4644 3.2462 3.2462 5.8150 5.8150 6.2278 6.2278 6.3344 6.3344 13.4074 13.4074 16.3597 16.3597 16.7695 16.7695 16.8153 16.8153 k = 0.5000 0.5000 0.1596 ( 3176 PWs) bands (ev): -12.5253 -12.5253 -9.9055 -9.9055 -0.3615 -0.3615 0.4881 0.4881 3.1571 3.1571 5.7811 5.7811 6.1886 6.1886 6.2935 6.2935 13.4727 13.4727 16.5414 16.5414 16.6987 16.6987 16.7328 16.7328 k = 0.5000 0.5000 0.1702 ( 3176 PWs) bands (ev): -12.5235 -12.5235 -9.8911 -9.8911 -0.3434 -0.3434 0.5132 0.5132 3.0660 3.0660 5.7461 5.7461 6.1475 6.1475 6.2506 6.2506 13.5407 13.5407 16.5900 16.5900 16.6516 16.6516 16.7713 16.7713 k = 0.5000 0.5000 0.1809 ( 3184 PWs) bands (ev): -12.5216 -12.5216 -9.8760 -9.8760 -0.3245 -0.3245 0.5396 0.5396 2.9734 2.9734 5.7103 5.7103 6.1047 6.1047 6.2056 6.2056 13.6113 13.6113 16.5200 16.5200 16.5720 16.5720 16.9723 16.9723 k = 0.5000 0.5000 0.1915 ( 3184 PWs) bands (ev): -12.5197 -12.5197 -9.8604 -9.8604 -0.3050 -0.3050 0.5673 0.5673 2.8799 2.8799 5.6738 5.6738 6.0603 6.0603 6.1587 6.1587 13.6841 13.6841 16.4455 16.4455 16.4942 16.4942 17.1875 17.1875 k = 0.5000 0.5000 0.2021 ( 3184 PWs) bands (ev): -12.5177 -12.5177 -9.8442 -9.8442 -0.2850 -0.2850 0.5961 0.5961 2.7860 2.7860 5.6369 5.6369 6.0144 6.0144 6.1101 6.1101 13.7588 13.7588 16.3720 16.3720 16.4185 16.4185 17.4113 17.4113 k = 0.5000 0.5000 0.2128 ( 3192 PWs) bands (ev): -12.5156 -12.5156 -9.8276 -9.8276 -0.2646 -0.2646 0.6260 0.6260 2.6921 2.6921 5.5997 5.5997 5.9673 5.9673 6.0600 6.0600 13.8353 13.8353 16.3004 16.3004 16.3451 16.3451 17.6422 17.6422 k = 0.5000 0.5000 0.2234 ( 3184 PWs) bands (ev): -12.5136 -12.5136 -9.8106 -9.8106 -0.2440 -0.2440 0.6570 0.6570 2.5989 2.5989 5.5624 5.5624 5.9191 5.9191 6.0085 6.0085 13.9130 13.9130 16.2311 16.2311 16.2742 16.2742 17.8796 17.8796 k = 0.5000 0.5000 0.2340 ( 3184 PWs) bands (ev): -12.5115 -12.5115 -9.7933 -9.7933 -0.2232 -0.2232 0.6888 0.6888 2.5068 2.5068 5.5251 5.5251 5.8700 5.8700 5.9558 5.9558 13.9919 13.9919 16.1642 16.1642 16.2059 16.2059 18.1231 18.1231 k = 0.5000 0.5000 0.2447 ( 3196 PWs) bands (ev): -12.5094 -12.5094 -9.7758 -9.7758 -0.2025 -0.2025 0.7215 0.7215 2.4161 2.4161 5.4881 5.4881 5.8202 5.8202 5.9022 5.9022 14.0715 14.0715 16.0999 16.0999 16.1403 16.1403 18.3719 18.3719 k = 0.5000 0.5000 0.2553 ( 3196 PWs) bands (ev): -12.5072 -12.5072 -9.7580 -9.7580 -0.1819 -0.1819 0.7549 0.7549 2.3273 2.3273 5.4515 5.4515 5.7699 5.7699 5.8477 5.8477 14.1517 14.1517 16.0383 16.0383 16.0774 16.0774 18.6258 18.6258 k = 0.5000 0.5000 0.2660 ( 3172 PWs) bands (ev): -12.5051 -12.5051 -9.7402 -9.7402 -0.1617 -0.1617 0.7889 0.7889 2.2408 2.2408 5.4154 5.4154 5.7192 5.7192 5.7927 5.7927 14.2319 14.2319 15.9794 15.9794 16.0174 16.0174 18.8842 18.8842 k = 0.5000 0.5000 0.2766 ( 3172 PWs) bands (ev): -12.5030 -12.5030 -9.7224 -9.7224 -0.1419 -0.1419 0.8234 0.8234 2.1571 2.1571 5.3799 5.3799 5.6685 5.6685 5.7373 5.7373 14.3121 14.3121 15.9233 15.9233 15.9602 15.9602 19.1468 19.1468 k = 0.5000 0.5000 0.2872 ( 3172 PWs) bands (ev): -12.5010 -12.5010 -9.7046 -9.7046 -0.1228 -0.1228 0.8582 0.8582 2.0764 2.0764 5.3452 5.3452 5.6178 5.6178 5.6817 5.6817 14.3917 14.3917 15.8701 15.8701 15.9059 15.9059 19.4129 19.4129 k = 0.5000 0.5000 0.2979 ( 3172 PWs) bands (ev): -12.4989 -12.4989 -9.6870 -9.6870 -0.1046 -0.1046 0.8933 0.8933 1.9991 1.9991 5.3115 5.3115 5.5675 5.5675 5.6263 5.6263 14.4706 14.4706 15.8196 15.8196 15.8545 15.8545 19.6823 19.6823 k = 0.5000 0.5000 0.3085 ( 3172 PWs) bands (ev): -12.4969 -12.4969 -9.6695 -9.6695 -0.0873 -0.0873 0.9283 0.9283 1.9255 1.9255 5.2788 5.2788 5.5177 5.5177 5.5713 5.5713 14.5484 14.5484 15.7720 15.7720 15.8060 15.8060 19.9543 19.9543 k = 0.5000 0.5000 0.3191 ( 3172 PWs) bands (ev): -12.4950 -12.4950 -9.6525 -9.6525 -0.0712 -0.0712 0.9633 0.9633 1.8559 1.8559 5.2473 5.2473 5.4688 5.4688 5.5169 5.5169 14.6247 14.6247 15.7272 15.7272 15.7603 15.7603 20.2286 20.2286 k = 0.5000 0.5000 0.3298 ( 3172 PWs) bands (ev): -12.4931 -12.4931 -9.6358 -9.6358 -0.0564 -0.0564 0.9980 0.9980 1.7906 1.7906 5.2170 5.2170 5.4208 5.4208 5.4634 5.4634 14.6993 14.6993 15.6851 15.6851 15.7175 15.7175 20.5047 20.5047 k = 0.5000 0.5000 0.3404 ( 3172 PWs) bands (ev): -12.4912 -12.4912 -9.6196 -9.6196 -0.0431 -0.0431 1.0321 1.0321 1.7298 1.7298 5.1880 5.1880 5.3742 5.3742 5.4111 5.4111 14.7717 14.7717 15.6459 15.6459 15.6775 15.6775 20.7820 20.7820 k = 0.5000 0.5000 0.3511 ( 3176 PWs) bands (ev): -12.4895 -12.4895 -9.6039 -9.6039 -0.0313 -0.0313 1.0656 1.0656 1.6736 1.6736 5.1604 5.1604 5.3290 5.3290 5.3602 5.3602 14.8417 14.8417 15.6093 15.6093 15.6403 15.6403 21.0600 21.0600 k = 0.5000 0.5000 0.3617 ( 3176 PWs) bands (ev): -12.4878 -12.4878 -9.5889 -9.5889 -0.0211 -0.0211 1.0982 1.0982 1.6221 1.6221 5.1343 5.1343 5.2856 5.2856 5.3112 5.3112 14.9088 14.9088 15.5755 15.5755 15.6059 15.6059 21.3378 21.3378 k = 0.5000 0.5000 0.3723 ( 3176 PWs) bands (ev): -12.4862 -12.4862 -9.5747 -9.5747 -0.0126 -0.0126 1.1296 1.1296 1.5755 1.5755 5.1098 5.1098 5.2442 5.2442 5.2642 5.2642 14.9728 14.9728 15.5443 15.5443 15.5742 15.5742 21.6152 21.6152 k = 0.5000 0.5000 0.3830 ( 3160 PWs) bands (ev): -12.4847 -12.4847 -9.5612 -9.5612 -0.0057 -0.0057 1.1598 1.1598 1.5336 1.5336 5.0869 5.0869 5.2051 5.2051 5.2197 5.2197 15.0333 15.0333 15.5158 15.5158 15.5452 15.5452 21.8912 21.8912 k = 0.5000 0.5000 0.3936 ( 3160 PWs) bands (ev): -12.4834 -12.4834 -9.5487 -9.5487 -0.0003 -0.0003 1.1883 1.1883 1.4965 1.4965 5.0656 5.0656 5.1684 5.1684 5.1779 5.1779 15.0898 15.0898 15.4899 15.4899 15.5190 15.5190 22.1648 22.1648 k = 0.5000 0.5000 0.4043 ( 3160 PWs) bands (ev): -12.4821 -12.4821 -9.5371 -9.5371 0.0036 0.0036 1.2151 1.2151 1.4639 1.4639 5.0459 5.0459 5.1344 5.1344 5.1392 5.1392 15.1422 15.1422 15.4666 15.4666 15.4953 15.4953 22.4348 22.4348 k = 0.5000 0.5000 0.4149 ( 3148 PWs) bands (ev): -12.4809 -12.4809 -9.5265 -9.5265 0.0063 0.0063 1.2398 1.2398 1.4358 1.4358 5.0278 5.0278 5.1033 5.1033 5.1040 5.1040 15.1900 15.1900 15.4459 15.4459 15.4744 15.4744 22.5002 22.5002 k = 0.5000 0.5000 0.4255 ( 3156 PWs) bands (ev): -12.4799 -12.4799 -9.5170 -9.5170 0.0079 0.0079 1.2623 1.2623 1.4118 1.4118 5.0111 5.0111 5.0727 5.0727 5.0754 5.0754 15.2329 15.2329 15.4276 15.4276 15.4561 15.4561 22.4534 22.4534 k = 0.5000 0.5000 0.4362 ( 3156 PWs) bands (ev): -12.4790 -12.4790 -9.5087 -9.5087 0.0087 0.0087 1.2823 1.2823 1.3917 1.3917 4.9958 4.9958 5.0458 5.0458 5.0507 5.0507 15.2705 15.2705 15.4118 15.4118 15.4405 15.4405 22.4124 22.4124 k = 0.5000 0.5000 0.4468 ( 3156 PWs) bands (ev): -12.4782 -12.4782 -9.5015 -9.5015 0.0088 0.0088 1.2996 1.2996 1.3754 1.3754 4.9815 4.9815 5.0238 5.0238 5.0296 5.0296 15.3025 15.3025 15.3985 15.3985 15.4277 15.4277 22.3773 22.3773 k = 0.5000 0.5000 0.4574 ( 3172 PWs) bands (ev): -12.4776 -12.4776 -9.4956 -9.4956 0.0086 0.0086 1.3140 1.3140 1.3624 1.3624 4.9685 4.9685 5.0068 5.0068 5.0120 5.0120 15.3284 15.3284 15.3877 15.3877 15.4178 15.4178 22.3473 22.3473 k = 0.5000 0.5000 0.4681 ( 3172 PWs) bands (ev): -12.4771 -12.4771 -9.4910 -9.4910 0.0082 0.0082 1.3254 1.3254 1.3525 1.3525 4.9571 4.9571 4.9946 4.9946 4.9983 4.9983 15.3478 15.3478 15.3793 15.3793 15.4111 15.4111 22.3245 22.3245 k = 0.5000 0.5000 0.4787 ( 3184 PWs) bands (ev): -12.4768 -12.4768 -9.4877 -9.4877 0.0077 0.0077 1.3336 1.3336 1.3457 1.3457 4.9483 4.9483 4.9865 4.9865 4.9883 4.9883 15.3604 15.3604 15.3733 15.3733 15.4078 15.4078 22.3074 22.3074 k = 0.5000 0.5000 0.4894 ( 3184 PWs) bands (ev): -12.4765 -12.4765 -9.4857 -9.4857 0.0074 0.0074 1.3386 1.3386 1.3416 1.3416 4.9427 4.9427 4.9819 4.9819 4.9824 4.9824 15.3667 15.3667 15.3697 15.3697 15.4070 15.4070 22.2975 22.2975 k = 0.5000 0.5000 0.5000 ( 3184 PWs) bands (ev): -12.4765 -12.4765 -9.4850 -9.4850 0.0073 0.0073 1.3403 1.3403 1.3403 1.3403 4.9407 4.9407 4.9804 4.9804 4.9804 4.9804 15.3685 15.3685 15.3685 15.3685 15.4071 15.4071 22.2942 22.2942 Writing output data file CsF.save init_run : 0.18s CPU 0.32s WALL ( 1 calls) electrons : 75.95s CPU 77.61s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 75.94s CPU 77.61s 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 : 0.08s CPU 0.09s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 360 calls) cegterg : 71.09s CPU 72.24s WALL ( 661 calls) Called by sum_band: Called by *egterg: h_psi : 41.33s CPU 42.16s WALL ( 11208 calls) s_psi : 0.61s CPU 0.60s WALL ( 11208 calls) g_psi : 0.12s CPU 0.12s WALL ( 10187 calls) cdiaghg : 26.93s CPU 27.29s WALL ( 10547 calls) cegterg:over : 1.75s CPU 1.91s WALL ( 10187 calls) cegterg:upda : 1.56s CPU 1.55s WALL ( 10187 calls) cegterg:last : 0.90s CPU 0.83s WALL ( 1715 calls) cdiaghg:chol : 1.45s CPU 1.43s WALL ( 10547 calls) cdiaghg:inve : 0.48s CPU 0.42s WALL ( 10547 calls) cdiaghg:para : 1.86s CPU 1.82s WALL ( 21094 calls) Called by h_psi: h_psi:vloc : 37.32s CPU 37.99s WALL ( 11208 calls) h_psi:vnl : 3.94s CPU 4.11s WALL ( 11208 calls) add_vuspsi : 2.49s CPU 2.57s WALL ( 11208 calls) General routines calbec : 1.42s CPU 1.51s WALL ( 11208 calls) fft : 0.00s CPU 0.00s WALL ( 15 calls) fftw : 35.30s CPU 35.94s WALL ( 479496 calls) davcio : 0.10s CPU 0.12s WALL ( 720 calls) Parallel routines fft_scatter : 13.02s CPU 13.33s WALL ( 479511 calls) PWSCF : 1m23.41s CPU 1m36.47s WALL This run was terminated on: 17:39:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=