Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:24:39 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: ./KF.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 23 14 4 509 246 46 Max 24 15 5 512 263 51 Sum 845 529 177 18349 9171 1743 bravais-lattice index = 14 lattice parameter (alat) = 5.7826 a.u. unit-cell volume = 193.3574 (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 = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.782562 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) K 9.00 39.09830 K( 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= 397 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025189 k( 2) = ( 0.0000000 0.0096154 -0.0000000), wk = 0.0025189 k( 3) = ( 0.0000000 0.0192308 -0.0000000), wk = 0.0025189 k( 4) = ( 0.0000000 0.0288462 -0.0000000), wk = 0.0025189 k( 5) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0025189 k( 6) = ( 0.0000000 0.0480769 -0.0000000), wk = 0.0025189 k( 7) = ( 0.0000000 0.0576923 -0.0000000), wk = 0.0025189 k( 8) = ( 0.0000000 0.0673077 -0.0000000), wk = 0.0025189 k( 9) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0025189 k( 10) = ( 0.0000000 0.0865385 -0.0000000), wk = 0.0025189 k( 11) = ( 0.0000000 0.0961538 -0.0000000), wk = 0.0025189 k( 12) = ( 0.0000000 0.1057692 -0.0000000), wk = 0.0025189 k( 13) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0025189 k( 14) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0025189 k( 15) = ( 0.0000000 0.1346154 -0.0000000), wk = 0.0025189 k( 16) = ( 0.0000000 0.1442308 -0.0000000), wk = 0.0025189 k( 17) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0025189 k( 18) = ( 0.0000000 0.1634615 -0.0000000), wk = 0.0025189 k( 19) = ( 0.0000000 0.1730769 -0.0000000), wk = 0.0025189 k( 20) = ( 0.0000000 0.1826923 -0.0000000), wk = 0.0025189 k( 21) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0025189 k( 22) = ( 0.0000000 0.2019231 -0.0000000), wk = 0.0025189 k( 23) = ( 0.0000000 0.2115385 -0.0000000), wk = 0.0025189 k( 24) = ( 0.0000000 0.2211539 -0.0000000), wk = 0.0025189 k( 25) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0025189 k( 26) = ( 0.0000000 0.2403846 -0.0000000), wk = 0.0025189 k( 27) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0025189 k( 28) = ( 0.0000000 0.2596154 -0.0000000), wk = 0.0025189 k( 29) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0025189 k( 30) = ( 0.0000000 0.2788462 -0.0000000), wk = 0.0025189 k( 31) = ( 0.0000000 0.2884615 -0.0000000), wk = 0.0025189 k( 32) = ( 0.0000000 0.2980769 -0.0000000), wk = 0.0025189 k( 33) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0025189 k( 34) = ( 0.0000000 0.3173077 -0.0000000), wk = 0.0025189 k( 35) = ( 0.0000000 0.3269231 -0.0000000), wk = 0.0025189 k( 36) = ( 0.0000000 0.3365385 -0.0000000), wk = 0.0025189 k( 37) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0025189 k( 38) = ( 0.0000000 0.3557692 -0.0000000), wk = 0.0025189 k( 39) = ( 0.0000000 0.3653846 -0.0000000), wk = 0.0025189 k( 40) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0025189 k( 41) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0025189 k( 42) = ( 0.0000000 0.3942308 -0.0000000), wk = 0.0025189 k( 43) = ( 0.0000000 0.4038462 -0.0000000), wk = 0.0025189 k( 44) = ( 0.0000000 0.4134615 -0.0000000), wk = 0.0025189 k( 45) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0025189 k( 46) = ( 0.0000000 0.4326923 -0.0000000), wk = 0.0025189 k( 47) = ( 0.0000000 0.4423077 -0.0000000), wk = 0.0025189 k( 48) = ( 0.0000000 0.4519231 -0.0000000), wk = 0.0025189 k( 49) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0025189 k( 50) = ( 0.0000000 0.4711538 -0.0000000), wk = 0.0025189 k( 51) = ( 0.0000000 0.4807692 -0.0000000), wk = 0.0025189 k( 52) = ( 0.0000000 0.4903846 -0.0000000), wk = 0.0025189 k( 53) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025189 k( 54) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025189 k( 55) = ( 0.0096154 0.5000000 -0.0000000), wk = 0.0025189 k( 56) = ( 0.0192308 0.5000000 -0.0000000), wk = 0.0025189 k( 57) = ( 0.0288462 0.5000000 -0.0000000), wk = 0.0025189 k( 58) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0025189 k( 59) = ( 0.0480769 0.5000000 -0.0000000), wk = 0.0025189 k( 60) = ( 0.0576923 0.5000000 -0.0000000), wk = 0.0025189 k( 61) = ( 0.0673077 0.5000000 -0.0000000), wk = 0.0025189 k( 62) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0025189 k( 63) = ( 0.0865385 0.5000000 -0.0000000), wk = 0.0025189 k( 64) = ( 0.0961538 0.5000000 -0.0000000), wk = 0.0025189 k( 65) = ( 0.1057692 0.5000000 -0.0000000), wk = 0.0025189 k( 66) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0025189 k( 67) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0025189 k( 68) = ( 0.1346154 0.5000000 -0.0000000), wk = 0.0025189 k( 69) = ( 0.1442308 0.5000000 -0.0000000), wk = 0.0025189 k( 70) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0025189 k( 71) = ( 0.1634615 0.5000000 -0.0000000), wk = 0.0025189 k( 72) = ( 0.1730769 0.5000000 -0.0000000), wk = 0.0025189 k( 73) = ( 0.1826923 0.5000000 -0.0000000), wk = 0.0025189 k( 74) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0025189 k( 75) = ( 0.2019231 0.5000000 -0.0000000), wk = 0.0025189 k( 76) = ( 0.2115385 0.5000000 -0.0000000), wk = 0.0025189 k( 77) = ( 0.2211539 0.5000000 -0.0000000), wk = 0.0025189 k( 78) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0025189 k( 79) = ( 0.2403846 0.5000000 -0.0000000), wk = 0.0025189 k( 80) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0025189 k( 81) = ( 0.2596154 0.5000000 -0.0000000), wk = 0.0025189 k( 82) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0025189 k( 83) = ( 0.2788462 0.5000000 -0.0000000), wk = 0.0025189 k( 84) = ( 0.2884615 0.5000000 -0.0000000), wk = 0.0025189 k( 85) = ( 0.2980769 0.5000000 -0.0000000), wk = 0.0025189 k( 86) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0025189 k( 87) = ( 0.3173077 0.5000000 -0.0000000), wk = 0.0025189 k( 88) = ( 0.3269231 0.5000000 -0.0000000), wk = 0.0025189 k( 89) = ( 0.3365385 0.5000000 -0.0000000), wk = 0.0025189 k( 90) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0025189 k( 91) = ( 0.3557692 0.5000000 -0.0000000), wk = 0.0025189 k( 92) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0025189 k( 93) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0025189 k( 94) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0025189 k( 95) = ( 0.3942308 0.5000000 -0.0000000), wk = 0.0025189 k( 96) = ( 0.4038462 0.5000000 -0.0000000), wk = 0.0025189 k( 97) = ( 0.4134615 0.5000000 -0.0000000), wk = 0.0025189 k( 98) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0025189 k( 99) = ( 0.4326923 0.5000000 -0.0000000), wk = 0.0025189 k( 100) = ( 0.4423077 0.5000000 -0.0000000), wk = 0.0025189 k( 101) = ( 0.4519231 0.5000000 -0.0000000), wk = 0.0025189 k( 102) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0025189 k( 103) = ( 0.4711538 0.5000000 -0.0000000), wk = 0.0025189 k( 104) = ( 0.4807692 0.5000000 -0.0000000), wk = 0.0025189 k( 105) = ( 0.4903846 0.5000000 -0.0000000), wk = 0.0025189 k( 106) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025189 k( 107) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025189 k( 108) = ( 0.4931507 0.4931507 -0.0000000), wk = 0.0025189 k( 109) = ( 0.4863014 0.4863014 -0.0000000), wk = 0.0025189 k( 110) = ( 0.4794521 0.4794520 -0.0000000), wk = 0.0025189 k( 111) = ( 0.4726027 0.4726027 -0.0000000), wk = 0.0025189 k( 112) = ( 0.4657534 0.4657534 -0.0000000), wk = 0.0025189 k( 113) = ( 0.4589041 0.4589041 -0.0000000), wk = 0.0025189 k( 114) = ( 0.4520548 0.4520548 -0.0000000), wk = 0.0025189 k( 115) = ( 0.4452055 0.4452055 -0.0000000), wk = 0.0025189 k( 116) = ( 0.4383562 0.4383562 -0.0000000), wk = 0.0025189 k( 117) = ( 0.4315068 0.4315068 -0.0000000), wk = 0.0025189 k( 118) = ( 0.4246575 0.4246575 -0.0000000), wk = 0.0025189 k( 119) = ( 0.4178082 0.4178082 -0.0000000), wk = 0.0025189 k( 120) = ( 0.4109589 0.4109589 -0.0000000), wk = 0.0025189 k( 121) = ( 0.4041096 0.4041096 -0.0000000), wk = 0.0025189 k( 122) = ( 0.3972603 0.3972603 -0.0000000), wk = 0.0025189 k( 123) = ( 0.3904110 0.3904110 -0.0000000), wk = 0.0025189 k( 124) = ( 0.3835616 0.3835616 -0.0000000), wk = 0.0025189 k( 125) = ( 0.3767123 0.3767123 -0.0000000), wk = 0.0025189 k( 126) = ( 0.3698630 0.3698630 -0.0000000), wk = 0.0025189 k( 127) = ( 0.3630137 0.3630137 -0.0000000), wk = 0.0025189 k( 128) = ( 0.3561644 0.3561644 -0.0000000), wk = 0.0025189 k( 129) = ( 0.3493151 0.3493151 -0.0000000), wk = 0.0025189 k( 130) = ( 0.3424658 0.3424657 -0.0000000), wk = 0.0025189 k( 131) = ( 0.3356164 0.3356164 -0.0000000), wk = 0.0025189 k( 132) = ( 0.3287671 0.3287671 -0.0000000), wk = 0.0025189 k( 133) = ( 0.3219178 0.3219178 -0.0000000), wk = 0.0025189 k( 134) = ( 0.3150685 0.3150685 -0.0000000), wk = 0.0025189 k( 135) = ( 0.3082192 0.3082192 -0.0000000), wk = 0.0025189 k( 136) = ( 0.3013699 0.3013699 -0.0000000), wk = 0.0025189 k( 137) = ( 0.2945205 0.2945205 -0.0000000), wk = 0.0025189 k( 138) = ( 0.2876712 0.2876712 -0.0000000), wk = 0.0025189 k( 139) = ( 0.2808219 0.2808219 -0.0000000), wk = 0.0025189 k( 140) = ( 0.2739726 0.2739726 -0.0000000), wk = 0.0025189 k( 141) = ( 0.2671233 0.2671233 -0.0000000), wk = 0.0025189 k( 142) = ( 0.2602740 0.2602740 -0.0000000), wk = 0.0025189 k( 143) = ( 0.2534247 0.2534247 -0.0000000), wk = 0.0025189 k( 144) = ( 0.2465753 0.2465753 -0.0000000), wk = 0.0025189 k( 145) = ( 0.2397260 0.2397260 -0.0000000), wk = 0.0025189 k( 146) = ( 0.2328767 0.2328767 -0.0000000), wk = 0.0025189 k( 147) = ( 0.2260274 0.2260274 -0.0000000), wk = 0.0025189 k( 148) = ( 0.2191781 0.2191781 -0.0000000), wk = 0.0025189 k( 149) = ( 0.2123288 0.2123288 -0.0000000), wk = 0.0025189 k( 150) = ( 0.2054795 0.2054794 -0.0000000), wk = 0.0025189 k( 151) = ( 0.1986301 0.1986301 -0.0000000), wk = 0.0025189 k( 152) = ( 0.1917808 0.1917808 -0.0000000), wk = 0.0025189 k( 153) = ( 0.1849315 0.1849315 -0.0000000), wk = 0.0025189 k( 154) = ( 0.1780822 0.1780822 -0.0000000), wk = 0.0025189 k( 155) = ( 0.1712329 0.1712329 -0.0000000), wk = 0.0025189 k( 156) = ( 0.1643836 0.1643836 -0.0000000), wk = 0.0025189 k( 157) = ( 0.1575342 0.1575342 -0.0000000), wk = 0.0025189 k( 158) = ( 0.1506849 0.1506849 -0.0000000), wk = 0.0025189 k( 159) = ( 0.1438356 0.1438356 -0.0000000), wk = 0.0025189 k( 160) = ( 0.1369863 0.1369863 -0.0000000), wk = 0.0025189 k( 161) = ( 0.1301370 0.1301370 -0.0000000), wk = 0.0025189 k( 162) = ( 0.1232877 0.1232877 -0.0000000), wk = 0.0025189 k( 163) = ( 0.1164384 0.1164384 -0.0000000), wk = 0.0025189 k( 164) = ( 0.1095890 0.1095890 -0.0000000), wk = 0.0025189 k( 165) = ( 0.1027397 0.1027397 -0.0000000), wk = 0.0025189 k( 166) = ( 0.0958904 0.0958904 -0.0000000), wk = 0.0025189 k( 167) = ( 0.0890411 0.0890411 -0.0000000), wk = 0.0025189 k( 168) = ( 0.0821918 0.0821918 -0.0000000), wk = 0.0025189 k( 169) = ( 0.0753425 0.0753425 -0.0000000), wk = 0.0025189 k( 170) = ( 0.0684932 0.0684932 -0.0000000), wk = 0.0025189 k( 171) = ( 0.0616438 0.0616438 -0.0000000), wk = 0.0025189 k( 172) = ( 0.0547945 0.0547945 -0.0000000), wk = 0.0025189 k( 173) = ( 0.0479452 0.0479452 -0.0000000), wk = 0.0025189 k( 174) = ( 0.0410959 0.0410959 -0.0000000), wk = 0.0025189 k( 175) = ( 0.0342466 0.0342466 -0.0000000), wk = 0.0025189 k( 176) = ( 0.0273973 0.0273973 -0.0000000), wk = 0.0025189 k( 177) = ( 0.0205479 0.0205479 -0.0000000), wk = 0.0025189 k( 178) = ( 0.0136986 0.0136986 -0.0000000), wk = 0.0025189 k( 179) = ( 0.0068493 0.0068493 -0.0000000), wk = 0.0025189 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025189 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025189 k( 182) = ( 0.0056180 0.0056180 0.0056180), wk = 0.0025189 k( 183) = ( 0.0112360 0.0112360 0.0112360), wk = 0.0025189 k( 184) = ( 0.0168539 0.0168539 0.0168539), wk = 0.0025189 k( 185) = ( 0.0224719 0.0224719 0.0224719), wk = 0.0025189 k( 186) = ( 0.0280899 0.0280899 0.0280899), wk = 0.0025189 k( 187) = ( 0.0337079 0.0337079 0.0337079), wk = 0.0025189 k( 188) = ( 0.0393258 0.0393258 0.0393258), wk = 0.0025189 k( 189) = ( 0.0449438 0.0449438 0.0449438), wk = 0.0025189 k( 190) = ( 0.0505618 0.0505618 0.0505618), wk = 0.0025189 k( 191) = ( 0.0561798 0.0561798 0.0561798), wk = 0.0025189 k( 192) = ( 0.0617977 0.0617977 0.0617977), wk = 0.0025189 k( 193) = ( 0.0674157 0.0674157 0.0674157), wk = 0.0025189 k( 194) = ( 0.0730337 0.0730337 0.0730337), wk = 0.0025189 k( 195) = ( 0.0786517 0.0786517 0.0786517), wk = 0.0025189 k( 196) = ( 0.0842697 0.0842697 0.0842697), wk = 0.0025189 k( 197) = ( 0.0898876 0.0898876 0.0898876), wk = 0.0025189 k( 198) = ( 0.0955056 0.0955056 0.0955056), wk = 0.0025189 k( 199) = ( 0.1011236 0.1011236 0.1011236), wk = 0.0025189 k( 200) = ( 0.1067416 0.1067416 0.1067416), wk = 0.0025189 k( 201) = ( 0.1123596 0.1123595 0.1123595), wk = 0.0025189 k( 202) = ( 0.1179775 0.1179775 0.1179775), wk = 0.0025189 k( 203) = ( 0.1235955 0.1235955 0.1235955), wk = 0.0025189 k( 204) = ( 0.1292135 0.1292135 0.1292135), wk = 0.0025189 k( 205) = ( 0.1348315 0.1348315 0.1348315), wk = 0.0025189 k( 206) = ( 0.1404494 0.1404494 0.1404494), wk = 0.0025189 k( 207) = ( 0.1460674 0.1460674 0.1460674), wk = 0.0025189 k( 208) = ( 0.1516854 0.1516854 0.1516854), wk = 0.0025189 k( 209) = ( 0.1573034 0.1573034 0.1573034), wk = 0.0025189 k( 210) = ( 0.1629213 0.1629213 0.1629213), wk = 0.0025189 k( 211) = ( 0.1685393 0.1685393 0.1685393), wk = 0.0025189 k( 212) = ( 0.1741573 0.1741573 0.1741573), wk = 0.0025189 k( 213) = ( 0.1797753 0.1797753 0.1797753), wk = 0.0025189 k( 214) = ( 0.1853933 0.1853933 0.1853933), wk = 0.0025189 k( 215) = ( 0.1910112 0.1910112 0.1910112), wk = 0.0025189 k( 216) = ( 0.1966292 0.1966292 0.1966292), wk = 0.0025189 k( 217) = ( 0.2022472 0.2022472 0.2022472), wk = 0.0025189 k( 218) = ( 0.2078652 0.2078652 0.2078652), wk = 0.0025189 k( 219) = ( 0.2134832 0.2134831 0.2134831), wk = 0.0025189 k( 220) = ( 0.2191011 0.2191011 0.2191011), wk = 0.0025189 k( 221) = ( 0.2247191 0.2247191 0.2247191), wk = 0.0025189 k( 222) = ( 0.2303371 0.2303371 0.2303371), wk = 0.0025189 k( 223) = ( 0.2359551 0.2359551 0.2359551), wk = 0.0025189 k( 224) = ( 0.2415730 0.2415730 0.2415730), wk = 0.0025189 k( 225) = ( 0.2471910 0.2471910 0.2471910), wk = 0.0025189 k( 226) = ( 0.2528090 0.2528090 0.2528090), wk = 0.0025189 k( 227) = ( 0.2584270 0.2584270 0.2584270), wk = 0.0025189 k( 228) = ( 0.2640449 0.2640449 0.2640449), wk = 0.0025189 k( 229) = ( 0.2696629 0.2696629 0.2696629), wk = 0.0025189 k( 230) = ( 0.2752809 0.2752809 0.2752809), wk = 0.0025189 k( 231) = ( 0.2808989 0.2808989 0.2808989), wk = 0.0025189 k( 232) = ( 0.2865168 0.2865168 0.2865168), wk = 0.0025189 k( 233) = ( 0.2921348 0.2921348 0.2921348), wk = 0.0025189 k( 234) = ( 0.2977528 0.2977528 0.2977528), wk = 0.0025189 k( 235) = ( 0.3033708 0.3033708 0.3033708), wk = 0.0025189 k( 236) = ( 0.3089888 0.3089888 0.3089888), wk = 0.0025189 k( 237) = ( 0.3146067 0.3146067 0.3146067), wk = 0.0025189 k( 238) = ( 0.3202247 0.3202247 0.3202247), wk = 0.0025189 k( 239) = ( 0.3258427 0.3258427 0.3258427), wk = 0.0025189 k( 240) = ( 0.3314607 0.3314607 0.3314607), wk = 0.0025189 k( 241) = ( 0.3370786 0.3370786 0.3370786), wk = 0.0025189 k( 242) = ( 0.3426966 0.3426966 0.3426966), wk = 0.0025189 k( 243) = ( 0.3483146 0.3483146 0.3483146), wk = 0.0025189 k( 244) = ( 0.3539326 0.3539326 0.3539326), wk = 0.0025189 k( 245) = ( 0.3595506 0.3595506 0.3595506), wk = 0.0025189 k( 246) = ( 0.3651685 0.3651685 0.3651685), wk = 0.0025189 k( 247) = ( 0.3707865 0.3707865 0.3707865), wk = 0.0025189 k( 248) = ( 0.3764045 0.3764045 0.3764045), wk = 0.0025189 k( 249) = ( 0.3820225 0.3820225 0.3820225), wk = 0.0025189 k( 250) = ( 0.3876405 0.3876404 0.3876404), wk = 0.0025189 k( 251) = ( 0.3932584 0.3932584 0.3932584), wk = 0.0025189 k( 252) = ( 0.3988764 0.3988764 0.3988764), wk = 0.0025189 k( 253) = ( 0.4044944 0.4044944 0.4044944), wk = 0.0025189 k( 254) = ( 0.4101124 0.4101124 0.4101124), wk = 0.0025189 k( 255) = ( 0.4157303 0.4157303 0.4157303), wk = 0.0025189 k( 256) = ( 0.4213483 0.4213483 0.4213483), wk = 0.0025189 k( 257) = ( 0.4269663 0.4269663 0.4269663), wk = 0.0025189 k( 258) = ( 0.4325843 0.4325843 0.4325843), wk = 0.0025189 k( 259) = ( 0.4382023 0.4382022 0.4382022), wk = 0.0025189 k( 260) = ( 0.4438202 0.4438202 0.4438202), wk = 0.0025189 k( 261) = ( 0.4494382 0.4494382 0.4494382), wk = 0.0025189 k( 262) = ( 0.4550562 0.4550562 0.4550562), wk = 0.0025189 k( 263) = ( 0.4606742 0.4606742 0.4606742), wk = 0.0025189 k( 264) = ( 0.4662921 0.4662921 0.4662921), wk = 0.0025189 k( 265) = ( 0.4719101 0.4719101 0.4719101), wk = 0.0025189 k( 266) = ( 0.4775281 0.4775281 0.4775281), wk = 0.0025189 k( 267) = ( 0.4831461 0.4831461 0.4831461), wk = 0.0025189 k( 268) = ( 0.4887640 0.4887640 0.4887640), wk = 0.0025189 k( 269) = ( 0.4943820 0.4943820 0.4943820), wk = 0.0025189 k( 270) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025189 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025189 k( 272) = ( 0.4931507 0.5000000 0.4931507), wk = 0.0025189 k( 273) = ( 0.4863014 0.5000000 0.4863014), wk = 0.0025189 k( 274) = ( 0.4794521 0.5000000 0.4794520), wk = 0.0025189 k( 275) = ( 0.4726027 0.5000000 0.4726027), wk = 0.0025189 k( 276) = ( 0.4657534 0.5000000 0.4657534), wk = 0.0025189 k( 277) = ( 0.4589041 0.5000000 0.4589041), wk = 0.0025189 k( 278) = ( 0.4520548 0.5000000 0.4520548), wk = 0.0025189 k( 279) = ( 0.4452055 0.5000000 0.4452055), wk = 0.0025189 k( 280) = ( 0.4383562 0.5000000 0.4383562), wk = 0.0025189 k( 281) = ( 0.4315068 0.5000000 0.4315068), wk = 0.0025189 k( 282) = ( 0.4246575 0.5000000 0.4246575), wk = 0.0025189 k( 283) = ( 0.4178082 0.5000000 0.4178082), wk = 0.0025189 k( 284) = ( 0.4109589 0.5000000 0.4109589), wk = 0.0025189 k( 285) = ( 0.4041096 0.5000000 0.4041096), wk = 0.0025189 k( 286) = ( 0.3972603 0.5000000 0.3972603), wk = 0.0025189 k( 287) = ( 0.3904110 0.5000000 0.3904110), wk = 0.0025189 k( 288) = ( 0.3835616 0.5000000 0.3835616), wk = 0.0025189 k( 289) = ( 0.3767123 0.5000000 0.3767123), wk = 0.0025189 k( 290) = ( 0.3698630 0.5000000 0.3698630), wk = 0.0025189 k( 291) = ( 0.3630137 0.5000000 0.3630137), wk = 0.0025189 k( 292) = ( 0.3561644 0.5000000 0.3561644), wk = 0.0025189 k( 293) = ( 0.3493151 0.5000000 0.3493151), wk = 0.0025189 k( 294) = ( 0.3424658 0.5000000 0.3424657), wk = 0.0025189 k( 295) = ( 0.3356164 0.5000000 0.3356164), wk = 0.0025189 k( 296) = ( 0.3287671 0.5000000 0.3287671), wk = 0.0025189 k( 297) = ( 0.3219178 0.5000000 0.3219178), wk = 0.0025189 k( 298) = ( 0.3150685 0.5000000 0.3150685), wk = 0.0025189 k( 299) = ( 0.3082192 0.5000000 0.3082192), wk = 0.0025189 k( 300) = ( 0.3013699 0.5000000 0.3013699), wk = 0.0025189 k( 301) = ( 0.2945205 0.5000000 0.2945205), wk = 0.0025189 k( 302) = ( 0.2876712 0.5000000 0.2876712), wk = 0.0025189 k( 303) = ( 0.2808219 0.5000000 0.2808219), wk = 0.0025189 k( 304) = ( 0.2739726 0.5000000 0.2739726), wk = 0.0025189 k( 305) = ( 0.2671233 0.5000000 0.2671233), wk = 0.0025189 k( 306) = ( 0.2602740 0.5000000 0.2602740), wk = 0.0025189 k( 307) = ( 0.2534247 0.5000000 0.2534247), wk = 0.0025189 k( 308) = ( 0.2465753 0.5000000 0.2465753), wk = 0.0025189 k( 309) = ( 0.2397260 0.5000000 0.2397260), wk = 0.0025189 k( 310) = ( 0.2328767 0.5000000 0.2328767), wk = 0.0025189 k( 311) = ( 0.2260274 0.5000000 0.2260274), wk = 0.0025189 k( 312) = ( 0.2191781 0.5000000 0.2191781), wk = 0.0025189 k( 313) = ( 0.2123288 0.5000000 0.2123288), wk = 0.0025189 k( 314) = ( 0.2054795 0.5000000 0.2054794), wk = 0.0025189 k( 315) = ( 0.1986301 0.5000000 0.1986301), wk = 0.0025189 k( 316) = ( 0.1917808 0.5000000 0.1917808), wk = 0.0025189 k( 317) = ( 0.1849315 0.5000000 0.1849315), wk = 0.0025189 k( 318) = ( 0.1780822 0.5000000 0.1780822), wk = 0.0025189 k( 319) = ( 0.1712329 0.5000000 0.1712329), wk = 0.0025189 k( 320) = ( 0.1643836 0.5000000 0.1643836), wk = 0.0025189 k( 321) = ( 0.1575342 0.5000000 0.1575342), wk = 0.0025189 k( 322) = ( 0.1506849 0.5000000 0.1506849), wk = 0.0025189 k( 323) = ( 0.1438356 0.5000000 0.1438356), wk = 0.0025189 k( 324) = ( 0.1369863 0.5000000 0.1369863), wk = 0.0025189 k( 325) = ( 0.1301370 0.5000000 0.1301370), wk = 0.0025189 k( 326) = ( 0.1232877 0.5000000 0.1232877), wk = 0.0025189 k( 327) = ( 0.1164384 0.5000000 0.1164384), wk = 0.0025189 k( 328) = ( 0.1095890 0.5000000 0.1095890), wk = 0.0025189 k( 329) = ( 0.1027397 0.5000000 0.1027397), wk = 0.0025189 k( 330) = ( 0.0958904 0.5000000 0.0958904), wk = 0.0025189 k( 331) = ( 0.0890411 0.5000000 0.0890411), wk = 0.0025189 k( 332) = ( 0.0821918 0.5000000 0.0821918), wk = 0.0025189 k( 333) = ( 0.0753425 0.5000000 0.0753425), wk = 0.0025189 k( 334) = ( 0.0684932 0.5000000 0.0684931), wk = 0.0025189 k( 335) = ( 0.0616438 0.5000000 0.0616438), wk = 0.0025189 k( 336) = ( 0.0547945 0.5000000 0.0547945), wk = 0.0025189 k( 337) = ( 0.0479452 0.5000000 0.0479452), wk = 0.0025189 k( 338) = ( 0.0410959 0.5000000 0.0410959), wk = 0.0025189 k( 339) = ( 0.0342466 0.5000000 0.0342466), wk = 0.0025189 k( 340) = ( 0.0273973 0.5000000 0.0273973), wk = 0.0025189 k( 341) = ( 0.0205479 0.5000000 0.0205479), wk = 0.0025189 k( 342) = ( 0.0136986 0.5000000 0.0136986), wk = 0.0025189 k( 343) = ( 0.0068493 0.5000000 0.0068493), wk = 0.0025189 k( 344) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0025189 k( 345) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0025189 k( 346) = ( 0.5000000 0.5000000 0.0096154), wk = 0.0025189 k( 347) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0025189 k( 348) = ( 0.5000000 0.5000000 0.0288461), wk = 0.0025189 k( 349) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0025189 k( 350) = ( 0.5000000 0.5000000 0.0480769), wk = 0.0025189 k( 351) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0025189 k( 352) = ( 0.5000000 0.5000000 0.0673077), wk = 0.0025189 k( 353) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0025189 k( 354) = ( 0.5000000 0.5000000 0.0865385), wk = 0.0025189 k( 355) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0025189 k( 356) = ( 0.5000000 0.5000000 0.1057692), wk = 0.0025189 k( 357) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0025189 k( 358) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0025189 k( 359) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0025189 k( 360) = ( 0.5000000 0.5000000 0.1442308), wk = 0.0025189 k( 361) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0025189 k( 362) = ( 0.5000000 0.5000000 0.1634615), wk = 0.0025189 k( 363) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0025189 k( 364) = ( 0.5000000 0.5000000 0.1826923), wk = 0.0025189 k( 365) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0025189 k( 366) = ( 0.5000000 0.5000000 0.2019231), wk = 0.0025189 k( 367) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0025189 k( 368) = ( 0.5000000 0.5000000 0.2211538), wk = 0.0025189 k( 369) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0025189 k( 370) = ( 0.5000000 0.5000000 0.2403846), wk = 0.0025189 k( 371) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0025189 k( 372) = ( 0.5000000 0.5000000 0.2596154), wk = 0.0025189 k( 373) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0025189 k( 374) = ( 0.5000000 0.5000000 0.2788461), wk = 0.0025189 k( 375) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0025189 k( 376) = ( 0.5000000 0.5000000 0.2980769), wk = 0.0025189 k( 377) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0025189 k( 378) = ( 0.5000000 0.5000000 0.3173077), wk = 0.0025189 k( 379) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0025189 k( 380) = ( 0.5000000 0.5000000 0.3365385), wk = 0.0025189 k( 381) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0025189 k( 382) = ( 0.5000000 0.5000000 0.3557692), wk = 0.0025189 k( 383) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0025189 k( 384) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0025189 k( 385) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0025189 k( 386) = ( 0.5000000 0.5000000 0.3942308), wk = 0.0025189 k( 387) = ( 0.5000000 0.5000000 0.4038461), wk = 0.0025189 k( 388) = ( 0.5000000 0.5000000 0.4134615), wk = 0.0025189 k( 389) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0025189 k( 390) = ( 0.5000000 0.5000000 0.4326923), wk = 0.0025189 k( 391) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0025189 k( 392) = ( 0.5000000 0.5000000 0.4519231), wk = 0.0025189 k( 393) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0025189 k( 394) = ( 0.5000000 0.5000000 0.4711538), wk = 0.0025189 k( 395) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0025189 k( 396) = ( 0.5000000 0.5000000 0.4903846), wk = 0.0025189 k( 397) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025189 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025189 k( 2) = ( 0.0000000 0.0096154 0.0000000), wk = 0.0025189 k( 3) = ( 0.0000000 0.0192308 0.0000000), wk = 0.0025189 k( 4) = ( 0.0000000 0.0288462 0.0000000), wk = 0.0025189 k( 5) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0025189 k( 6) = ( 0.0000000 0.0480769 0.0000000), wk = 0.0025189 k( 7) = ( 0.0000000 0.0576923 0.0000000), wk = 0.0025189 k( 8) = ( 0.0000000 0.0673077 0.0000000), wk = 0.0025189 k( 9) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0025189 k( 10) = ( 0.0000000 0.0865385 0.0000000), wk = 0.0025189 k( 11) = ( 0.0000000 0.0961538 0.0000000), wk = 0.0025189 k( 12) = ( 0.0000000 0.1057692 0.0000000), wk = 0.0025189 k( 13) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0025189 k( 14) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0025189 k( 15) = ( 0.0000000 0.1346154 0.0000000), wk = 0.0025189 k( 16) = ( 0.0000000 0.1442308 0.0000000), wk = 0.0025189 k( 17) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0025189 k( 18) = ( 0.0000000 0.1634615 0.0000000), wk = 0.0025189 k( 19) = ( 0.0000000 0.1730769 0.0000000), wk = 0.0025189 k( 20) = ( 0.0000000 0.1826923 0.0000000), wk = 0.0025189 k( 21) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0025189 k( 22) = ( 0.0000000 0.2019231 0.0000000), wk = 0.0025189 k( 23) = ( 0.0000000 0.2115385 0.0000000), wk = 0.0025189 k( 24) = ( 0.0000000 0.2211539 0.0000000), wk = 0.0025189 k( 25) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0025189 k( 26) = ( 0.0000000 0.2403846 0.0000000), wk = 0.0025189 k( 27) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0025189 k( 28) = ( 0.0000000 0.2596154 0.0000000), wk = 0.0025189 k( 29) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0025189 k( 30) = ( 0.0000000 0.2788462 0.0000000), wk = 0.0025189 k( 31) = ( 0.0000000 0.2884615 0.0000000), wk = 0.0025189 k( 32) = ( 0.0000000 0.2980769 0.0000000), wk = 0.0025189 k( 33) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0025189 k( 34) = ( 0.0000000 0.3173077 0.0000000), wk = 0.0025189 k( 35) = ( 0.0000000 0.3269231 0.0000000), wk = 0.0025189 k( 36) = ( 0.0000000 0.3365385 0.0000000), wk = 0.0025189 k( 37) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0025189 k( 38) = ( 0.0000000 0.3557692 0.0000000), wk = 0.0025189 k( 39) = ( 0.0000000 0.3653846 0.0000000), wk = 0.0025189 k( 40) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0025189 k( 41) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0025189 k( 42) = ( 0.0000000 0.3942308 0.0000000), wk = 0.0025189 k( 43) = ( 0.0000000 0.4038462 0.0000000), wk = 0.0025189 k( 44) = ( 0.0000000 0.4134615 0.0000000), wk = 0.0025189 k( 45) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0025189 k( 46) = ( 0.0000000 0.4326923 0.0000000), wk = 0.0025189 k( 47) = ( 0.0000000 0.4423077 0.0000000), wk = 0.0025189 k( 48) = ( 0.0000000 0.4519231 0.0000000), wk = 0.0025189 k( 49) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0025189 k( 50) = ( 0.0000000 0.4711538 0.0000000), wk = 0.0025189 k( 51) = ( 0.0000000 0.4807692 0.0000000), wk = 0.0025189 k( 52) = ( 0.0000000 0.4903846 0.0000000), wk = 0.0025189 k( 53) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025189 k( 54) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025189 k( 55) = ( 0.0096154 0.5000000 0.0000000), wk = 0.0025189 k( 56) = ( 0.0192308 0.5000000 0.0000000), wk = 0.0025189 k( 57) = ( 0.0288462 0.5000000 0.0000000), wk = 0.0025189 k( 58) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0025189 k( 59) = ( 0.0480769 0.5000000 0.0000000), wk = 0.0025189 k( 60) = ( 0.0576923 0.5000000 0.0000000), wk = 0.0025189 k( 61) = ( 0.0673077 0.5000000 0.0000000), wk = 0.0025189 k( 62) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0025189 k( 63) = ( 0.0865385 0.5000000 0.0000000), wk = 0.0025189 k( 64) = ( 0.0961538 0.5000000 0.0000000), wk = 0.0025189 k( 65) = ( 0.1057692 0.5000000 0.0000000), wk = 0.0025189 k( 66) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0025189 k( 67) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0025189 k( 68) = ( 0.1346154 0.5000000 0.0000000), wk = 0.0025189 k( 69) = ( 0.1442308 0.5000000 0.0000000), wk = 0.0025189 k( 70) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0025189 k( 71) = ( 0.1634615 0.5000000 0.0000000), wk = 0.0025189 k( 72) = ( 0.1730769 0.5000000 0.0000000), wk = 0.0025189 k( 73) = ( 0.1826923 0.5000000 0.0000000), wk = 0.0025189 k( 74) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0025189 k( 75) = ( 0.2019231 0.5000000 0.0000000), wk = 0.0025189 k( 76) = ( 0.2115385 0.5000000 0.0000000), wk = 0.0025189 k( 77) = ( 0.2211539 0.5000000 0.0000000), wk = 0.0025189 k( 78) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0025189 k( 79) = ( 0.2403846 0.5000000 0.0000000), wk = 0.0025189 k( 80) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0025189 k( 81) = ( 0.2596154 0.5000000 0.0000000), wk = 0.0025189 k( 82) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0025189 k( 83) = ( 0.2788462 0.5000000 0.0000000), wk = 0.0025189 k( 84) = ( 0.2884615 0.5000000 0.0000000), wk = 0.0025189 k( 85) = ( 0.2980769 0.5000000 -0.0000000), wk = 0.0025189 k( 86) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0025189 k( 87) = ( 0.3173077 0.5000000 0.0000000), wk = 0.0025189 k( 88) = ( 0.3269231 0.5000000 0.0000000), wk = 0.0025189 k( 89) = ( 0.3365385 0.5000000 0.0000000), wk = 0.0025189 k( 90) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0025189 k( 91) = ( 0.3557692 0.5000000 0.0000000), wk = 0.0025189 k( 92) = ( 0.3653846 0.5000000 -0.0000000), wk = 0.0025189 k( 93) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0025189 k( 94) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0025189 k( 95) = ( 0.3942308 0.5000000 0.0000000), wk = 0.0025189 k( 96) = ( 0.4038462 0.5000000 0.0000000), wk = 0.0025189 k( 97) = ( 0.4134615 0.5000000 0.0000000), wk = 0.0025189 k( 98) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0025189 k( 99) = ( 0.4326923 0.5000000 0.0000000), wk = 0.0025189 k( 100) = ( 0.4423077 0.5000000 0.0000000), wk = 0.0025189 k( 101) = ( 0.4519231 0.5000000 0.0000000), wk = 0.0025189 k( 102) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0025189 k( 103) = ( 0.4711538 0.5000000 0.0000000), wk = 0.0025189 k( 104) = ( 0.4807692 0.5000000 0.0000000), wk = 0.0025189 k( 105) = ( 0.4903846 0.5000000 0.0000000), wk = 0.0025189 k( 106) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025189 k( 107) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025189 k( 108) = ( 0.4931507 0.4931507 0.0000000), wk = 0.0025189 k( 109) = ( 0.4863014 0.4863014 0.0000000), wk = 0.0025189 k( 110) = ( 0.4794521 0.4794521 0.0000000), wk = 0.0025189 k( 111) = ( 0.4726027 0.4726027 0.0000000), wk = 0.0025189 k( 112) = ( 0.4657534 0.4657534 0.0000000), wk = 0.0025189 k( 113) = ( 0.4589041 0.4589041 0.0000000), wk = 0.0025189 k( 114) = ( 0.4520548 0.4520548 0.0000000), wk = 0.0025189 k( 115) = ( 0.4452055 0.4452055 0.0000000), wk = 0.0025189 k( 116) = ( 0.4383562 0.4383562 0.0000000), wk = 0.0025189 k( 117) = ( 0.4315068 0.4315068 0.0000000), wk = 0.0025189 k( 118) = ( 0.4246575 0.4246575 0.0000000), wk = 0.0025189 k( 119) = ( 0.4178082 0.4178082 0.0000000), wk = 0.0025189 k( 120) = ( 0.4109589 0.4109589 0.0000000), wk = 0.0025189 k( 121) = ( 0.4041096 0.4041096 0.0000000), wk = 0.0025189 k( 122) = ( 0.3972603 0.3972603 0.0000000), wk = 0.0025189 k( 123) = ( 0.3904110 0.3904110 0.0000000), wk = 0.0025189 k( 124) = ( 0.3835616 0.3835616 0.0000000), wk = 0.0025189 k( 125) = ( 0.3767123 0.3767123 0.0000000), wk = 0.0025189 k( 126) = ( 0.3698630 0.3698630 0.0000000), wk = 0.0025189 k( 127) = ( 0.3630137 0.3630137 0.0000000), wk = 0.0025189 k( 128) = ( 0.3561644 0.3561644 0.0000000), wk = 0.0025189 k( 129) = ( 0.3493151 0.3493151 0.0000000), wk = 0.0025189 k( 130) = ( 0.3424658 0.3424658 0.0000000), wk = 0.0025189 k( 131) = ( 0.3356164 0.3356164 0.0000000), wk = 0.0025189 k( 132) = ( 0.3287671 0.3287671 0.0000000), wk = 0.0025189 k( 133) = ( 0.3219178 0.3219178 0.0000000), wk = 0.0025189 k( 134) = ( 0.3150685 0.3150685 0.0000000), wk = 0.0025189 k( 135) = ( 0.3082192 0.3082192 0.0000000), wk = 0.0025189 k( 136) = ( 0.3013699 0.3013699 0.0000000), wk = 0.0025189 k( 137) = ( 0.2945205 0.2945205 0.0000000), wk = 0.0025189 k( 138) = ( 0.2876712 0.2876712 0.0000000), wk = 0.0025189 k( 139) = ( 0.2808219 0.2808219 0.0000000), wk = 0.0025189 k( 140) = ( 0.2739726 0.2739726 0.0000000), wk = 0.0025189 k( 141) = ( 0.2671233 0.2671233 0.0000000), wk = 0.0025189 k( 142) = ( 0.2602740 0.2602740 0.0000000), wk = 0.0025189 k( 143) = ( 0.2534247 0.2534247 0.0000000), wk = 0.0025189 k( 144) = ( 0.2465753 0.2465753 0.0000000), wk = 0.0025189 k( 145) = ( 0.2397260 0.2397260 0.0000000), wk = 0.0025189 k( 146) = ( 0.2328767 0.2328767 0.0000000), wk = 0.0025189 k( 147) = ( 0.2260274 0.2260274 0.0000000), wk = 0.0025189 k( 148) = ( 0.2191781 0.2191781 0.0000000), wk = 0.0025189 k( 149) = ( 0.2123288 0.2123288 0.0000000), wk = 0.0025189 k( 150) = ( 0.2054795 0.2054795 0.0000000), wk = 0.0025189 k( 151) = ( 0.1986301 0.1986301 0.0000000), wk = 0.0025189 k( 152) = ( 0.1917808 0.1917808 0.0000000), wk = 0.0025189 k( 153) = ( 0.1849315 0.1849315 0.0000000), wk = 0.0025189 k( 154) = ( 0.1780822 0.1780822 0.0000000), wk = 0.0025189 k( 155) = ( 0.1712329 0.1712329 0.0000000), wk = 0.0025189 k( 156) = ( 0.1643836 0.1643836 0.0000000), wk = 0.0025189 k( 157) = ( 0.1575342 0.1575342 0.0000000), wk = 0.0025189 k( 158) = ( 0.1506849 0.1506849 0.0000000), wk = 0.0025189 k( 159) = ( 0.1438356 0.1438356 0.0000000), wk = 0.0025189 k( 160) = ( 0.1369863 0.1369863 0.0000000), wk = 0.0025189 k( 161) = ( 0.1301370 0.1301370 0.0000000), wk = 0.0025189 k( 162) = ( 0.1232877 0.1232877 0.0000000), wk = 0.0025189 k( 163) = ( 0.1164384 0.1164384 0.0000000), wk = 0.0025189 k( 164) = ( 0.1095890 0.1095890 0.0000000), wk = 0.0025189 k( 165) = ( 0.1027397 0.1027397 0.0000000), wk = 0.0025189 k( 166) = ( 0.0958904 0.0958904 0.0000000), wk = 0.0025189 k( 167) = ( 0.0890411 0.0890411 0.0000000), wk = 0.0025189 k( 168) = ( 0.0821918 0.0821918 0.0000000), wk = 0.0025189 k( 169) = ( 0.0753425 0.0753425 0.0000000), wk = 0.0025189 k( 170) = ( 0.0684932 0.0684932 0.0000000), wk = 0.0025189 k( 171) = ( 0.0616438 0.0616438 0.0000000), wk = 0.0025189 k( 172) = ( 0.0547945 0.0547945 0.0000000), wk = 0.0025189 k( 173) = ( 0.0479452 0.0479452 0.0000000), wk = 0.0025189 k( 174) = ( 0.0410959 0.0410959 0.0000000), wk = 0.0025189 k( 175) = ( 0.0342466 0.0342466 0.0000000), wk = 0.0025189 k( 176) = ( 0.0273973 0.0273973 0.0000000), wk = 0.0025189 k( 177) = ( 0.0205479 0.0205479 0.0000000), wk = 0.0025189 k( 178) = ( 0.0136986 0.0136986 0.0000000), wk = 0.0025189 k( 179) = ( 0.0068493 0.0068493 0.0000000), wk = 0.0025189 k( 180) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025189 k( 181) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0025189 k( 182) = ( 0.0056180 0.0056180 0.0056180), wk = 0.0025189 k( 183) = ( 0.0112360 0.0112360 0.0112360), wk = 0.0025189 k( 184) = ( 0.0168539 0.0168539 0.0168539), wk = 0.0025189 k( 185) = ( 0.0224719 0.0224719 0.0224719), wk = 0.0025189 k( 186) = ( 0.0280899 0.0280899 0.0280899), wk = 0.0025189 k( 187) = ( 0.0337079 0.0337079 0.0337079), wk = 0.0025189 k( 188) = ( 0.0393258 0.0393258 0.0393258), wk = 0.0025189 k( 189) = ( 0.0449438 0.0449438 0.0449438), wk = 0.0025189 k( 190) = ( 0.0505618 0.0505618 0.0505618), wk = 0.0025189 k( 191) = ( 0.0561798 0.0561798 0.0561798), wk = 0.0025189 k( 192) = ( 0.0617977 0.0617977 0.0617977), wk = 0.0025189 k( 193) = ( 0.0674157 0.0674157 0.0674157), wk = 0.0025189 k( 194) = ( 0.0730337 0.0730337 0.0730337), wk = 0.0025189 k( 195) = ( 0.0786517 0.0786517 0.0786517), wk = 0.0025189 k( 196) = ( 0.0842697 0.0842697 0.0842697), wk = 0.0025189 k( 197) = ( 0.0898876 0.0898876 0.0898876), wk = 0.0025189 k( 198) = ( 0.0955056 0.0955056 0.0955056), wk = 0.0025189 k( 199) = ( 0.1011236 0.1011236 0.1011236), wk = 0.0025189 k( 200) = ( 0.1067416 0.1067416 0.1067416), wk = 0.0025189 k( 201) = ( 0.1123596 0.1123596 0.1123596), wk = 0.0025189 k( 202) = ( 0.1179775 0.1179775 0.1179775), wk = 0.0025189 k( 203) = ( 0.1235955 0.1235955 0.1235955), wk = 0.0025189 k( 204) = ( 0.1292135 0.1292135 0.1292135), wk = 0.0025189 k( 205) = ( 0.1348315 0.1348315 0.1348315), wk = 0.0025189 k( 206) = ( 0.1404494 0.1404494 0.1404494), wk = 0.0025189 k( 207) = ( 0.1460674 0.1460674 0.1460674), wk = 0.0025189 k( 208) = ( 0.1516854 0.1516854 0.1516854), wk = 0.0025189 k( 209) = ( 0.1573034 0.1573034 0.1573034), wk = 0.0025189 k( 210) = ( 0.1629213 0.1629213 0.1629213), wk = 0.0025189 k( 211) = ( 0.1685393 0.1685393 0.1685393), wk = 0.0025189 k( 212) = ( 0.1741573 0.1741573 0.1741573), wk = 0.0025189 k( 213) = ( 0.1797753 0.1797753 0.1797753), wk = 0.0025189 k( 214) = ( 0.1853933 0.1853933 0.1853933), wk = 0.0025189 k( 215) = ( 0.1910112 0.1910112 0.1910112), wk = 0.0025189 k( 216) = ( 0.1966292 0.1966292 0.1966292), wk = 0.0025189 k( 217) = ( 0.2022472 0.2022472 0.2022472), wk = 0.0025189 k( 218) = ( 0.2078652 0.2078652 0.2078652), wk = 0.0025189 k( 219) = ( 0.2134832 0.2134832 0.2134832), wk = 0.0025189 k( 220) = ( 0.2191011 0.2191011 0.2191011), wk = 0.0025189 k( 221) = ( 0.2247191 0.2247191 0.2247191), wk = 0.0025189 k( 222) = ( 0.2303371 0.2303371 0.2303371), wk = 0.0025189 k( 223) = ( 0.2359551 0.2359551 0.2359551), wk = 0.0025189 k( 224) = ( 0.2415730 0.2415730 0.2415730), wk = 0.0025189 k( 225) = ( 0.2471910 0.2471910 0.2471910), wk = 0.0025189 k( 226) = ( 0.2528090 0.2528090 0.2528090), wk = 0.0025189 k( 227) = ( 0.2584270 0.2584270 0.2584270), wk = 0.0025189 k( 228) = ( 0.2640449 0.2640449 0.2640449), wk = 0.0025189 k( 229) = ( 0.2696629 0.2696629 0.2696629), wk = 0.0025189 k( 230) = ( 0.2752809 0.2752809 0.2752809), wk = 0.0025189 k( 231) = ( 0.2808989 0.2808989 0.2808989), wk = 0.0025189 k( 232) = ( 0.2865168 0.2865168 0.2865168), wk = 0.0025189 k( 233) = ( 0.2921348 0.2921348 0.2921348), wk = 0.0025189 k( 234) = ( 0.2977528 0.2977528 0.2977528), wk = 0.0025189 k( 235) = ( 0.3033708 0.3033708 0.3033708), wk = 0.0025189 k( 236) = ( 0.3089888 0.3089888 0.3089888), wk = 0.0025189 k( 237) = ( 0.3146067 0.3146067 0.3146067), wk = 0.0025189 k( 238) = ( 0.3202247 0.3202247 0.3202247), wk = 0.0025189 k( 239) = ( 0.3258427 0.3258427 0.3258427), wk = 0.0025189 k( 240) = ( 0.3314607 0.3314607 0.3314607), wk = 0.0025189 k( 241) = ( 0.3370786 0.3370786 0.3370786), wk = 0.0025189 k( 242) = ( 0.3426966 0.3426966 0.3426966), wk = 0.0025189 k( 243) = ( 0.3483146 0.3483146 0.3483146), wk = 0.0025189 k( 244) = ( 0.3539326 0.3539326 0.3539326), wk = 0.0025189 k( 245) = ( 0.3595506 0.3595506 0.3595506), wk = 0.0025189 k( 246) = ( 0.3651685 0.3651685 0.3651685), wk = 0.0025189 k( 247) = ( 0.3707865 0.3707865 0.3707865), wk = 0.0025189 k( 248) = ( 0.3764045 0.3764045 0.3764045), wk = 0.0025189 k( 249) = ( 0.3820225 0.3820225 0.3820225), wk = 0.0025189 k( 250) = ( 0.3876405 0.3876405 0.3876405), wk = 0.0025189 k( 251) = ( 0.3932584 0.3932584 0.3932584), wk = 0.0025189 k( 252) = ( 0.3988764 0.3988764 0.3988764), wk = 0.0025189 k( 253) = ( 0.4044944 0.4044944 0.4044944), wk = 0.0025189 k( 254) = ( 0.4101124 0.4101124 0.4101124), wk = 0.0025189 k( 255) = ( 0.4157303 0.4157303 0.4157303), wk = 0.0025189 k( 256) = ( 0.4213483 0.4213483 0.4213483), wk = 0.0025189 k( 257) = ( 0.4269663 0.4269663 0.4269663), wk = 0.0025189 k( 258) = ( 0.4325843 0.4325843 0.4325843), wk = 0.0025189 k( 259) = ( 0.4382023 0.4382023 0.4382023), wk = 0.0025189 k( 260) = ( 0.4438202 0.4438202 0.4438202), wk = 0.0025189 k( 261) = ( 0.4494382 0.4494382 0.4494382), wk = 0.0025189 k( 262) = ( 0.4550562 0.4550562 0.4550562), wk = 0.0025189 k( 263) = ( 0.4606742 0.4606742 0.4606742), wk = 0.0025189 k( 264) = ( 0.4662921 0.4662921 0.4662921), wk = 0.0025189 k( 265) = ( 0.4719101 0.4719101 0.4719101), wk = 0.0025189 k( 266) = ( 0.4775281 0.4775281 0.4775281), wk = 0.0025189 k( 267) = ( 0.4831461 0.4831461 0.4831461), wk = 0.0025189 k( 268) = ( 0.4887640 0.4887640 0.4887640), wk = 0.0025189 k( 269) = ( 0.4943820 0.4943820 0.4943820), wk = 0.0025189 k( 270) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025189 k( 271) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025189 k( 272) = ( 0.4931507 0.5000000 0.4931507), wk = 0.0025189 k( 273) = ( 0.4863014 0.5000000 0.4863014), wk = 0.0025189 k( 274) = ( 0.4794521 0.5000000 0.4794521), wk = 0.0025189 k( 275) = ( 0.4726027 0.5000000 0.4726027), wk = 0.0025189 k( 276) = ( 0.4657534 0.5000000 0.4657534), wk = 0.0025189 k( 277) = ( 0.4589041 0.5000000 0.4589041), wk = 0.0025189 k( 278) = ( 0.4520548 0.5000000 0.4520548), wk = 0.0025189 k( 279) = ( 0.4452055 0.5000000 0.4452055), wk = 0.0025189 k( 280) = ( 0.4383562 0.5000000 0.4383562), wk = 0.0025189 k( 281) = ( 0.4315068 0.5000000 0.4315068), wk = 0.0025189 k( 282) = ( 0.4246575 0.5000000 0.4246575), wk = 0.0025189 k( 283) = ( 0.4178082 0.5000000 0.4178082), wk = 0.0025189 k( 284) = ( 0.4109589 0.5000000 0.4109589), wk = 0.0025189 k( 285) = ( 0.4041096 0.5000000 0.4041096), wk = 0.0025189 k( 286) = ( 0.3972603 0.5000000 0.3972603), wk = 0.0025189 k( 287) = ( 0.3904110 0.5000000 0.3904110), wk = 0.0025189 k( 288) = ( 0.3835616 0.5000000 0.3835616), wk = 0.0025189 k( 289) = ( 0.3767123 0.5000000 0.3767123), wk = 0.0025189 k( 290) = ( 0.3698630 0.5000000 0.3698630), wk = 0.0025189 k( 291) = ( 0.3630137 0.5000000 0.3630137), wk = 0.0025189 k( 292) = ( 0.3561644 0.5000000 0.3561644), wk = 0.0025189 k( 293) = ( 0.3493151 0.5000000 0.3493151), wk = 0.0025189 k( 294) = ( 0.3424658 0.5000000 0.3424658), wk = 0.0025189 k( 295) = ( 0.3356164 0.5000000 0.3356164), wk = 0.0025189 k( 296) = ( 0.3287671 0.5000000 0.3287671), wk = 0.0025189 k( 297) = ( 0.3219178 0.5000000 0.3219178), wk = 0.0025189 k( 298) = ( 0.3150685 0.5000000 0.3150685), wk = 0.0025189 k( 299) = ( 0.3082192 0.5000000 0.3082192), wk = 0.0025189 k( 300) = ( 0.3013699 0.5000000 0.3013699), wk = 0.0025189 k( 301) = ( 0.2945205 0.5000000 0.2945205), wk = 0.0025189 k( 302) = ( 0.2876712 0.5000000 0.2876712), wk = 0.0025189 k( 303) = ( 0.2808219 0.5000000 0.2808219), wk = 0.0025189 k( 304) = ( 0.2739726 0.5000000 0.2739726), wk = 0.0025189 k( 305) = ( 0.2671233 0.5000000 0.2671233), wk = 0.0025189 k( 306) = ( 0.2602740 0.5000000 0.2602740), wk = 0.0025189 k( 307) = ( 0.2534247 0.5000000 0.2534247), wk = 0.0025189 k( 308) = ( 0.2465753 0.5000000 0.2465753), wk = 0.0025189 k( 309) = ( 0.2397260 0.5000000 0.2397260), wk = 0.0025189 k( 310) = ( 0.2328767 0.5000000 0.2328767), wk = 0.0025189 k( 311) = ( 0.2260274 0.5000000 0.2260274), wk = 0.0025189 k( 312) = ( 0.2191781 0.5000000 0.2191781), wk = 0.0025189 k( 313) = ( 0.2123288 0.5000000 0.2123288), wk = 0.0025189 k( 314) = ( 0.2054795 0.5000000 0.2054795), wk = 0.0025189 k( 315) = ( 0.1986301 0.5000000 0.1986301), wk = 0.0025189 k( 316) = ( 0.1917808 0.5000000 0.1917808), wk = 0.0025189 k( 317) = ( 0.1849315 0.5000000 0.1849315), wk = 0.0025189 k( 318) = ( 0.1780822 0.5000000 0.1780822), wk = 0.0025189 k( 319) = ( 0.1712329 0.5000000 0.1712329), wk = 0.0025189 k( 320) = ( 0.1643836 0.5000000 0.1643836), wk = 0.0025189 k( 321) = ( 0.1575342 0.5000000 0.1575342), wk = 0.0025189 k( 322) = ( 0.1506849 0.5000000 0.1506849), wk = 0.0025189 k( 323) = ( 0.1438356 0.5000000 0.1438356), wk = 0.0025189 k( 324) = ( 0.1369863 0.5000000 0.1369863), wk = 0.0025189 k( 325) = ( 0.1301370 0.5000000 0.1301370), wk = 0.0025189 k( 326) = ( 0.1232877 0.5000000 0.1232877), wk = 0.0025189 k( 327) = ( 0.1164384 0.5000000 0.1164384), wk = 0.0025189 k( 328) = ( 0.1095890 0.5000000 0.1095890), wk = 0.0025189 k( 329) = ( 0.1027397 0.5000000 0.1027397), wk = 0.0025189 k( 330) = ( 0.0958904 0.5000000 0.0958904), wk = 0.0025189 k( 331) = ( 0.0890411 0.5000000 0.0890411), wk = 0.0025189 k( 332) = ( 0.0821918 0.5000000 0.0821918), wk = 0.0025189 k( 333) = ( 0.0753425 0.5000000 0.0753425), wk = 0.0025189 k( 334) = ( 0.0684932 0.5000000 0.0684932), wk = 0.0025189 k( 335) = ( 0.0616438 0.5000000 0.0616438), wk = 0.0025189 k( 336) = ( 0.0547945 0.5000000 0.0547945), wk = 0.0025189 k( 337) = ( 0.0479452 0.5000000 0.0479452), wk = 0.0025189 k( 338) = ( 0.0410959 0.5000000 0.0410959), wk = 0.0025189 k( 339) = ( 0.0342466 0.5000000 0.0342466), wk = 0.0025189 k( 340) = ( 0.0273973 0.5000000 0.0273973), wk = 0.0025189 k( 341) = ( 0.0205479 0.5000000 0.0205479), wk = 0.0025189 k( 342) = ( 0.0136986 0.5000000 0.0136986), wk = 0.0025189 k( 343) = ( 0.0068493 0.5000000 0.0068493), wk = 0.0025189 k( 344) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0025189 k( 345) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0025189 k( 346) = ( 0.5000000 0.5000000 0.0096154), wk = 0.0025189 k( 347) = ( 0.5000000 0.5000000 0.0192308), wk = 0.0025189 k( 348) = ( 0.5000000 0.5000000 0.0288462), wk = 0.0025189 k( 349) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0025189 k( 350) = ( 0.5000000 0.5000000 0.0480769), wk = 0.0025189 k( 351) = ( 0.5000000 0.5000000 0.0576923), wk = 0.0025189 k( 352) = ( 0.5000000 0.5000000 0.0673077), wk = 0.0025189 k( 353) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0025189 k( 354) = ( 0.5000000 0.5000000 0.0865385), wk = 0.0025189 k( 355) = ( 0.5000000 0.5000000 0.0961538), wk = 0.0025189 k( 356) = ( 0.5000000 0.5000000 0.1057692), wk = 0.0025189 k( 357) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0025189 k( 358) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0025189 k( 359) = ( 0.5000000 0.5000000 0.1346154), wk = 0.0025189 k( 360) = ( 0.5000000 0.5000000 0.1442308), wk = 0.0025189 k( 361) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0025189 k( 362) = ( 0.5000000 0.5000000 0.1634615), wk = 0.0025189 k( 363) = ( 0.5000000 0.5000000 0.1730769), wk = 0.0025189 k( 364) = ( 0.5000000 0.5000000 0.1826923), wk = 0.0025189 k( 365) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0025189 k( 366) = ( 0.5000000 0.5000000 0.2019231), wk = 0.0025189 k( 367) = ( 0.5000000 0.5000000 0.2115385), wk = 0.0025189 k( 368) = ( 0.5000000 0.5000000 0.2211539), wk = 0.0025189 k( 369) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0025189 k( 370) = ( 0.5000000 0.5000000 0.2403846), wk = 0.0025189 k( 371) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0025189 k( 372) = ( 0.5000000 0.5000000 0.2596154), wk = 0.0025189 k( 373) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0025189 k( 374) = ( 0.5000000 0.5000000 0.2788462), wk = 0.0025189 k( 375) = ( 0.5000000 0.5000000 0.2884615), wk = 0.0025189 k( 376) = ( 0.5000000 0.5000000 0.2980769), wk = 0.0025189 k( 377) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0025189 k( 378) = ( 0.5000000 0.5000000 0.3173077), wk = 0.0025189 k( 379) = ( 0.5000000 0.5000000 0.3269231), wk = 0.0025189 k( 380) = ( 0.5000000 0.5000000 0.3365385), wk = 0.0025189 k( 381) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0025189 k( 382) = ( 0.5000000 0.5000000 0.3557692), wk = 0.0025189 k( 383) = ( 0.5000000 0.5000000 0.3653846), wk = 0.0025189 k( 384) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0025189 k( 385) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0025189 k( 386) = ( 0.5000000 0.5000000 0.3942308), wk = 0.0025189 k( 387) = ( 0.5000000 0.5000000 0.4038462), wk = 0.0025189 k( 388) = ( 0.5000000 0.5000000 0.4134615), wk = 0.0025189 k( 389) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0025189 k( 390) = ( 0.5000000 0.5000000 0.4326923), wk = 0.0025189 k( 391) = ( 0.5000000 0.5000000 0.4423077), wk = 0.0025189 k( 392) = ( 0.5000000 0.5000000 0.4519231), wk = 0.0025189 k( 393) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0025189 k( 394) = ( 0.5000000 0.5000000 0.4711538), wk = 0.0025189 k( 395) = ( 0.5000000 0.5000000 0.4807692), wk = 0.0025189 k( 396) = ( 0.5000000 0.5000000 0.4903846), wk = 0.0025189 k( 397) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0025189 Dense grid: 18349 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 9171 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.02 Mb ( 68, 24) NL pseudopotentials 0.02 Mb ( 34, 48) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 512) G-vector shells 0.00 Mb ( 150) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.10 Mb ( 68, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./KF.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.6 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 1.9 secs Computing kpt #: 5 total cpu time spent up to now is 2.0 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.3 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.7 secs Computing kpt #: 11 total cpu time spent up to now is 2.8 secs Computing kpt #: 12 total cpu time spent up to now is 2.9 secs Computing kpt #: 13 total cpu time spent up to now is 3.0 secs Computing kpt #: 14 total cpu time spent up to now is 3.1 secs Computing kpt #: 15 total cpu time spent up to now is 3.2 secs Computing kpt #: 16 total cpu time spent up to now is 3.3 secs Computing kpt #: 17 total cpu time spent up to now is 3.5 secs Computing kpt #: 18 total cpu time spent up to now is 3.6 secs Computing kpt #: 19 total cpu time spent up to now is 3.7 secs Computing kpt #: 20 total cpu time spent up to now is 3.8 secs Computing kpt #: 21 total cpu time spent up to now is 3.9 secs Computing kpt #: 22 total cpu time spent up to now is 4.0 secs Computing kpt #: 23 total cpu time spent up to now is 4.1 secs Computing kpt #: 24 total cpu time spent up to now is 4.2 secs Computing kpt #: 25 total cpu time spent up to now is 4.3 secs Computing kpt #: 26 total cpu time spent up to now is 4.4 secs Computing kpt #: 27 total cpu time spent up to now is 4.5 secs Computing kpt #: 28 total cpu time spent up to now is 4.6 secs Computing kpt #: 29 total cpu time spent up to now is 4.7 secs Computing kpt #: 30 total cpu time spent up to now is 4.9 secs Computing kpt #: 31 total cpu time spent up to now is 5.0 secs Computing kpt #: 32 total cpu time spent up to now is 5.1 secs Computing kpt #: 33 total cpu time spent up to now is 5.2 secs Computing kpt #: 34 total cpu time spent up to now is 5.3 secs Computing kpt #: 35 total cpu time spent up to now is 5.4 secs Computing kpt #: 36 total cpu time spent up to now is 5.5 secs Computing kpt #: 37 total cpu time spent up to now is 5.6 secs Computing kpt #: 38 total cpu time spent up to now is 5.7 secs Computing kpt #: 39 total cpu time spent up to now is 5.8 secs Computing kpt #: 40 total cpu time spent up to now is 5.9 secs Computing kpt #: 41 total cpu time spent up to now is 6.0 secs Computing kpt #: 42 total cpu time spent up to now is 6.1 secs Computing kpt #: 43 total cpu time spent up to now is 6.2 secs Computing kpt #: 44 total cpu time spent up to now is 6.4 secs Computing kpt #: 45 total cpu time spent up to now is 6.5 secs Computing kpt #: 46 total cpu time spent up to now is 6.5 secs Computing kpt #: 47 total cpu time spent up to now is 6.6 secs Computing kpt #: 48 total cpu time spent up to now is 6.7 secs Computing kpt #: 49 total cpu time spent up to now is 6.8 secs Computing kpt #: 50 total cpu time spent up to now is 6.9 secs Computing kpt #: 51 total cpu time spent up to now is 7.0 secs Computing kpt #: 52 total cpu time spent up to now is 7.0 secs Computing kpt #: 53 total cpu time spent up to now is 7.1 secs Computing kpt #: 54 total cpu time spent up to now is 7.2 secs Computing kpt #: 55 total cpu time spent up to now is 7.3 secs Computing kpt #: 56 total cpu time spent up to now is 7.4 secs Computing kpt #: 57 total cpu time spent up to now is 7.5 secs Computing kpt #: 58 total cpu time spent up to now is 7.6 secs Computing kpt #: 59 total cpu time spent up to now is 7.7 secs Computing kpt #: 60 total cpu time spent up to now is 7.8 secs Computing kpt #: 61 total cpu time spent up to now is 7.9 secs Computing kpt #: 62 total cpu time spent up to now is 7.9 secs Computing kpt #: 63 total cpu time spent up to now is 8.0 secs Computing kpt #: 64 total cpu time spent up to now is 8.1 secs Computing kpt #: 65 total cpu time spent up to now is 8.2 secs Computing kpt #: 66 total cpu time spent up to now is 8.2 secs Computing kpt #: 67 total cpu time spent up to now is 8.3 secs Computing kpt #: 68 total cpu time spent up to now is 8.4 secs Computing kpt #: 69 total cpu time spent up to now is 8.5 secs Computing kpt #: 70 total cpu time spent up to now is 8.6 secs Computing kpt #: 71 total cpu time spent up to now is 8.6 secs Computing kpt #: 72 total cpu time spent up to now is 8.7 secs Computing kpt #: 73 total cpu time spent up to now is 8.8 secs Computing kpt #: 74 total cpu time spent up to now is 8.9 secs Computing kpt #: 75 total cpu time spent up to now is 9.0 secs Computing kpt #: 76 total cpu time spent up to now is 9.0 secs Computing kpt #: 77 total cpu time spent up to now is 9.1 secs Computing kpt #: 78 total cpu time spent up to now is 9.2 secs Computing kpt #: 79 total cpu time spent up to now is 9.3 secs Computing kpt #: 80 total cpu time spent up to now is 9.4 secs Computing kpt #: 81 total cpu time spent up to now is 9.5 secs Computing kpt #: 82 total cpu time spent up to now is 9.6 secs Computing kpt #: 83 total cpu time spent up to now is 9.6 secs Computing kpt #: 84 total cpu time spent up to now is 9.7 secs Computing kpt #: 85 total cpu time spent up to now is 9.8 secs Computing kpt #: 86 total cpu time spent up to now is 9.9 secs Computing kpt #: 87 total cpu time spent up to now is 10.0 secs Computing kpt #: 88 total cpu time spent up to now is 10.1 secs Computing kpt #: 89 total cpu time spent up to now is 10.2 secs Computing kpt #: 90 total cpu time spent up to now is 10.3 secs Computing kpt #: 91 total cpu time spent up to now is 10.4 secs Computing kpt #: 92 total cpu time spent up to now is 10.5 secs Computing kpt #: 93 total cpu time spent up to now is 10.6 secs Computing kpt #: 94 total cpu time spent up to now is 10.7 secs Computing kpt #: 95 total cpu time spent up to now is 10.8 secs Computing kpt #: 96 total cpu time spent up to now is 10.9 secs Computing kpt #: 97 total cpu time spent up to now is 11.0 secs Computing kpt #: 98 total cpu time spent up to now is 11.1 secs Computing kpt #: 99 total cpu time spent up to now is 11.1 secs Computing kpt #: 100 total cpu time spent up to now is 11.2 secs Computing kpt #: 101 total cpu time spent up to now is 11.3 secs Computing kpt #: 102 total cpu time spent up to now is 11.4 secs Computing kpt #: 103 total cpu time spent up to now is 11.5 secs Computing kpt #: 104 total cpu time spent up to now is 11.6 secs Computing kpt #: 105 total cpu time spent up to now is 11.7 secs Computing kpt #: 106 total cpu time spent up to now is 11.8 secs Computing kpt #: 107 total cpu time spent up to now is 11.9 secs Computing kpt #: 108 total cpu time spent up to now is 11.9 secs Computing kpt #: 109 total cpu time spent up to now is 12.0 secs Computing kpt #: 110 total cpu time spent up to now is 12.1 secs Computing kpt #: 111 total cpu time spent up to now is 12.2 secs Computing kpt #: 112 total cpu time spent up to now is 12.3 secs Computing kpt #: 113 total cpu time spent up to now is 12.4 secs Computing kpt #: 114 total cpu time spent up to now is 12.5 secs Computing kpt #: 115 total cpu time spent up to now is 12.6 secs Computing kpt #: 116 total cpu time spent up to now is 12.6 secs Computing kpt #: 117 total cpu time spent up to now is 12.7 secs Computing kpt #: 118 total cpu time spent up to now is 12.8 secs Computing kpt #: 119 total cpu time spent up to now is 12.9 secs Computing kpt #: 120 total cpu time spent up to now is 13.0 secs Computing kpt #: 121 total cpu time spent up to now is 13.1 secs Computing kpt #: 122 total cpu time spent up to now is 13.2 secs Computing kpt #: 123 total cpu time spent up to now is 13.3 secs Computing kpt #: 124 total cpu time spent up to now is 13.4 secs Computing kpt #: 125 total cpu time spent up to now is 13.5 secs Computing kpt #: 126 total cpu time spent up to now is 13.5 secs Computing kpt #: 127 total cpu time spent up to now is 13.6 secs Computing kpt #: 128 total cpu time spent up to now is 13.8 secs Computing kpt #: 129 total cpu time spent up to now is 13.9 secs Computing kpt #: 130 total cpu time spent up to now is 14.0 secs Computing kpt #: 131 total cpu time spent up to now is 14.1 secs Computing kpt #: 132 total cpu time spent up to now is 14.2 secs Computing kpt #: 133 total cpu time spent up to now is 14.3 secs Computing kpt #: 134 total cpu time spent up to now is 14.4 secs Computing kpt #: 135 total cpu time spent up to now is 14.5 secs Computing kpt #: 136 total cpu time spent up to now is 14.6 secs Computing kpt #: 137 total cpu time spent up to now is 14.7 secs Computing kpt #: 138 total cpu time spent up to now is 14.8 secs Computing kpt #: 139 total cpu time spent up to now is 14.9 secs Computing kpt #: 140 total cpu time spent up to now is 15.0 secs Computing kpt #: 141 total cpu time spent up to now is 15.1 secs Computing kpt #: 142 total cpu time spent up to now is 15.2 secs Computing kpt #: 143 total cpu time spent up to now is 15.3 secs Computing kpt #: 144 total cpu time spent up to now is 15.4 secs Computing kpt #: 145 total cpu time spent up to now is 15.5 secs Computing kpt #: 146 total cpu time spent up to now is 15.5 secs Computing kpt #: 147 total cpu time spent up to now is 15.6 secs Computing kpt #: 148 total cpu time spent up to now is 15.7 secs Computing kpt #: 149 total cpu time spent up to now is 15.8 secs Computing kpt #: 150 total cpu time spent up to now is 15.9 secs Computing kpt #: 151 total cpu time spent up to now is 16.0 secs Computing kpt #: 152 total cpu time spent up to now is 16.1 secs Computing kpt #: 153 total cpu time spent up to now is 16.2 secs Computing kpt #: 154 total cpu time spent up to now is 16.3 secs Computing kpt #: 155 total cpu time spent up to now is 16.3 secs Computing kpt #: 156 total cpu time spent up to now is 16.4 secs Computing kpt #: 157 total cpu time spent up to now is 16.5 secs Computing kpt #: 158 total cpu time spent up to now is 16.6 secs Computing kpt #: 159 total cpu time spent up to now is 16.7 secs Computing kpt #: 160 total cpu time spent up to now is 16.8 secs Computing kpt #: 161 total cpu time spent up to now is 16.9 secs Computing kpt #: 162 total cpu time spent up to now is 17.0 secs Computing kpt #: 163 total cpu time spent up to now is 17.1 secs Computing kpt #: 164 total cpu time spent up to now is 17.2 secs Computing kpt #: 165 total cpu time spent up to now is 17.3 secs Computing kpt #: 166 total cpu time spent up to now is 17.5 secs Computing kpt #: 167 total cpu time spent up to now is 17.6 secs Computing kpt #: 168 total cpu time spent up to now is 17.7 secs Computing kpt #: 169 total cpu time spent up to now is 17.8 secs Computing kpt #: 170 total cpu time spent up to now is 17.9 secs Computing kpt #: 171 total cpu time spent up to now is 18.0 secs Computing kpt #: 172 total cpu time spent up to now is 18.2 secs Computing kpt #: 173 total cpu time spent up to now is 18.3 secs Computing kpt #: 174 total cpu time spent up to now is 18.4 secs Computing kpt #: 175 total cpu time spent up to now is 18.6 secs Computing kpt #: 176 total cpu time spent up to now is 18.7 secs Computing kpt #: 177 total cpu time spent up to now is 18.9 secs Computing kpt #: 178 total cpu time spent up to now is 19.0 secs Computing kpt #: 179 total cpu time spent up to now is 19.1 secs Computing kpt #: 180 total cpu time spent up to now is 19.2 secs Computing kpt #: 181 total cpu time spent up to now is 19.3 secs Computing kpt #: 182 total cpu time spent up to now is 19.4 secs Computing kpt #: 183 total cpu time spent up to now is 19.5 secs Computing kpt #: 184 total cpu time spent up to now is 19.6 secs Computing kpt #: 185 total cpu time spent up to now is 19.8 secs Computing kpt #: 186 total cpu time spent up to now is 19.9 secs Computing kpt #: 187 total cpu time spent up to now is 20.1 secs Computing kpt #: 188 total cpu time spent up to now is 20.2 secs Computing kpt #: 189 total cpu time spent up to now is 20.4 secs Computing kpt #: 190 total cpu time spent up to now is 20.6 secs Computing kpt #: 191 total cpu time spent up to now is 20.7 secs Computing kpt #: 192 total cpu time spent up to now is 20.8 secs Computing kpt #: 193 total cpu time spent up to now is 20.9 secs Computing kpt #: 194 total cpu time spent up to now is 21.0 secs Computing kpt #: 195 total cpu time spent up to now is 21.1 secs Computing kpt #: 196 total cpu time spent up to now is 21.3 secs Computing kpt #: 197 total cpu time spent up to now is 21.4 secs Computing kpt #: 198 total cpu time spent up to now is 21.5 secs Computing kpt #: 199 total cpu time spent up to now is 21.6 secs Computing kpt #: 200 total cpu time spent up to now is 21.8 secs Computing kpt #: 201 total cpu time spent up to now is 21.9 secs Computing kpt #: 202 total cpu time spent up to now is 22.0 secs Computing kpt #: 203 total cpu time spent up to now is 22.1 secs Computing kpt #: 204 total cpu time spent up to now is 22.2 secs Computing kpt #: 205 total cpu time spent up to now is 22.3 secs Computing kpt #: 206 total cpu time spent up to now is 22.5 secs Computing kpt #: 207 total cpu time spent up to now is 22.6 secs Computing kpt #: 208 total cpu time spent up to now is 22.7 secs Computing kpt #: 209 total cpu time spent up to now is 22.8 secs Computing kpt #: 210 total cpu time spent up to now is 22.9 secs Computing kpt #: 211 total cpu time spent up to now is 23.0 secs Computing kpt #: 212 total cpu time spent up to now is 23.1 secs Computing kpt #: 213 total cpu time spent up to now is 23.2 secs Computing kpt #: 214 total cpu time spent up to now is 23.3 secs Computing kpt #: 215 total cpu time spent up to now is 23.4 secs Computing kpt #: 216 total cpu time spent up to now is 23.5 secs Computing kpt #: 217 total cpu time spent up to now is 23.6 secs Computing kpt #: 218 total cpu time spent up to now is 23.7 secs Computing kpt #: 219 total cpu time spent up to now is 23.8 secs Computing kpt #: 220 total cpu time spent up to now is 23.9 secs Computing kpt #: 221 total cpu time spent up to now is 24.0 secs Computing kpt #: 222 total cpu time spent up to now is 24.1 secs Computing kpt #: 223 total cpu time spent up to now is 24.2 secs Computing kpt #: 224 total cpu time spent up to now is 24.3 secs Computing kpt #: 225 total cpu time spent up to now is 24.4 secs Computing kpt #: 226 total cpu time spent up to now is 24.5 secs Computing kpt #: 227 total cpu time spent up to now is 24.6 secs Computing kpt #: 228 total cpu time spent up to now is 24.7 secs Computing kpt #: 229 total cpu time spent up to now is 24.8 secs Computing kpt #: 230 total cpu time spent up to now is 24.9 secs Computing kpt #: 231 total cpu time spent up to now is 25.0 secs Computing kpt #: 232 total cpu time spent up to now is 25.2 secs Computing kpt #: 233 total cpu time spent up to now is 25.3 secs Computing kpt #: 234 total cpu time spent up to now is 25.4 secs Computing kpt #: 235 total cpu time spent up to now is 25.5 secs Computing kpt #: 236 total cpu time spent up to now is 25.6 secs Computing kpt #: 237 total cpu time spent up to now is 25.7 secs Computing kpt #: 238 total cpu time spent up to now is 25.8 secs Computing kpt #: 239 total cpu time spent up to now is 25.9 secs Computing kpt #: 240 total cpu time spent up to now is 26.0 secs Computing kpt #: 241 total cpu time spent up to now is 26.1 secs Computing kpt #: 242 total cpu time spent up to now is 26.2 secs Computing kpt #: 243 total cpu time spent up to now is 26.3 secs Computing kpt #: 244 total cpu time spent up to now is 26.4 secs Computing kpt #: 245 total cpu time spent up to now is 26.5 secs Computing kpt #: 246 total cpu time spent up to now is 26.6 secs Computing kpt #: 247 total cpu time spent up to now is 26.7 secs Computing kpt #: 248 total cpu time spent up to now is 26.8 secs Computing kpt #: 249 total cpu time spent up to now is 27.0 secs Computing kpt #: 250 total cpu time spent up to now is 27.1 secs Computing kpt #: 251 total cpu time spent up to now is 27.2 secs Computing kpt #: 252 total cpu time spent up to now is 27.3 secs Computing kpt #: 253 total cpu time spent up to now is 27.4 secs Computing kpt #: 254 total cpu time spent up to now is 27.5 secs Computing kpt #: 255 total cpu time spent up to now is 27.6 secs Computing kpt #: 256 total cpu time spent up to now is 27.7 secs Computing kpt #: 257 total cpu time spent up to now is 27.9 secs Computing kpt #: 258 total cpu time spent up to now is 28.0 secs Computing kpt #: 259 total cpu time spent up to now is 28.1 secs Computing kpt #: 260 total cpu time spent up to now is 28.2 secs Computing kpt #: 261 total cpu time spent up to now is 28.4 secs Computing kpt #: 262 total cpu time spent up to now is 28.5 secs Computing kpt #: 263 total cpu time spent up to now is 28.6 secs Computing kpt #: 264 total cpu time spent up to now is 28.8 secs Computing kpt #: 265 total cpu time spent up to now is 29.0 secs Computing kpt #: 266 total cpu time spent up to now is 29.2 secs Computing kpt #: 267 total cpu time spent up to now is 29.3 secs Computing kpt #: 268 total cpu time spent up to now is 29.5 secs Computing kpt #: 269 total cpu time spent up to now is 29.6 secs Computing kpt #: 270 total cpu time spent up to now is 29.7 secs Computing kpt #: 271 total cpu time spent up to now is 29.8 secs Computing kpt #: 272 total cpu time spent up to now is 30.0 secs Computing kpt #: 273 total cpu time spent up to now is 30.1 secs Computing kpt #: 274 total cpu time spent up to now is 30.2 secs Computing kpt #: 275 total cpu time spent up to now is 30.3 secs Computing kpt #: 276 total cpu time spent up to now is 30.5 secs Computing kpt #: 277 total cpu time spent up to now is 30.6 secs Computing kpt #: 278 total cpu time spent up to now is 30.7 secs Computing kpt #: 279 total cpu time spent up to now is 30.8 secs Computing kpt #: 280 total cpu time spent up to now is 30.9 secs Computing kpt #: 281 total cpu time spent up to now is 31.0 secs Computing kpt #: 282 total cpu time spent up to now is 31.1 secs Computing kpt #: 283 total cpu time spent up to now is 31.2 secs Computing kpt #: 284 total cpu time spent up to now is 31.3 secs Computing kpt #: 285 total cpu time spent up to now is 31.4 secs Computing kpt #: 286 total cpu time spent up to now is 31.5 secs Computing kpt #: 287 total cpu time spent up to now is 31.6 secs Computing kpt #: 288 total cpu time spent up to now is 31.7 secs Computing kpt #: 289 total cpu time spent up to now is 31.8 secs Computing kpt #: 290 total cpu time spent up to now is 31.9 secs Computing kpt #: 291 total cpu time spent up to now is 32.0 secs Computing kpt #: 292 total cpu time spent up to now is 32.1 secs Computing kpt #: 293 total cpu time spent up to now is 32.2 secs Computing kpt #: 294 total cpu time spent up to now is 32.3 secs Computing kpt #: 295 total cpu time spent up to now is 32.4 secs Computing kpt #: 296 total cpu time spent up to now is 32.5 secs Computing kpt #: 297 total cpu time spent up to now is 32.6 secs Computing kpt #: 298 total cpu time spent up to now is 32.7 secs Computing kpt #: 299 total cpu time spent up to now is 32.8 secs Computing kpt #: 300 total cpu time spent up to now is 32.9 secs Computing kpt #: 301 total cpu time spent up to now is 33.0 secs Computing kpt #: 302 total cpu time spent up to now is 33.1 secs Computing kpt #: 303 total cpu time spent up to now is 33.2 secs Computing kpt #: 304 total cpu time spent up to now is 33.3 secs Computing kpt #: 305 total cpu time spent up to now is 33.4 secs Computing kpt #: 306 total cpu time spent up to now is 33.5 secs Computing kpt #: 307 total cpu time spent up to now is 33.6 secs Computing kpt #: 308 total cpu time spent up to now is 33.7 secs Computing kpt #: 309 total cpu time spent up to now is 33.8 secs Computing kpt #: 310 total cpu time spent up to now is 33.9 secs Computing kpt #: 311 total cpu time spent up to now is 33.9 secs Computing kpt #: 312 total cpu time spent up to now is 34.0 secs Computing kpt #: 313 total cpu time spent up to now is 34.1 secs Computing kpt #: 314 total cpu time spent up to now is 34.2 secs Computing kpt #: 315 total cpu time spent up to now is 34.3 secs Computing kpt #: 316 total cpu time spent up to now is 34.4 secs Computing kpt #: 317 total cpu time spent up to now is 34.5 secs Computing kpt #: 318 total cpu time spent up to now is 34.6 secs Computing kpt #: 319 total cpu time spent up to now is 34.6 secs Computing kpt #: 320 total cpu time spent up to now is 34.7 secs Computing kpt #: 321 total cpu time spent up to now is 34.8 secs Computing kpt #: 322 total cpu time spent up to now is 34.9 secs Computing kpt #: 323 total cpu time spent up to now is 35.0 secs Computing kpt #: 324 total cpu time spent up to now is 35.0 secs Computing kpt #: 325 total cpu time spent up to now is 35.1 secs Computing kpt #: 326 total cpu time spent up to now is 35.2 secs Computing kpt #: 327 total cpu time spent up to now is 35.3 secs Computing kpt #: 328 total cpu time spent up to now is 35.3 secs Computing kpt #: 329 total cpu time spent up to now is 35.4 secs Computing kpt #: 330 total cpu time spent up to now is 35.5 secs Computing kpt #: 331 total cpu time spent up to now is 35.5 secs Computing kpt #: 332 total cpu time spent up to now is 35.6 secs Computing kpt #: 333 total cpu time spent up to now is 35.7 secs Computing kpt #: 334 total cpu time spent up to now is 35.8 secs Computing kpt #: 335 total cpu time spent up to now is 35.8 secs Computing kpt #: 336 total cpu time spent up to now is 35.9 secs Computing kpt #: 337 total cpu time spent up to now is 36.0 secs Computing kpt #: 338 total cpu time spent up to now is 36.1 secs Computing kpt #: 339 total cpu time spent up to now is 36.2 secs Computing kpt #: 340 total cpu time spent up to now is 36.3 secs Computing kpt #: 341 total cpu time spent up to now is 36.4 secs Computing kpt #: 342 total cpu time spent up to now is 36.5 secs Computing kpt #: 343 total cpu time spent up to now is 36.6 secs Computing kpt #: 344 total cpu time spent up to now is 36.7 secs Computing kpt #: 345 total cpu time spent up to now is 36.8 secs Computing kpt #: 346 total cpu time spent up to now is 36.9 secs Computing kpt #: 347 total cpu time spent up to now is 37.0 secs Computing kpt #: 348 total cpu time spent up to now is 37.1 secs Computing kpt #: 349 total cpu time spent up to now is 37.1 secs Computing kpt #: 350 total cpu time spent up to now is 37.2 secs Computing kpt #: 351 total cpu time spent up to now is 37.3 secs Computing kpt #: 352 total cpu time spent up to now is 37.4 secs Computing kpt #: 353 total cpu time spent up to now is 37.5 secs Computing kpt #: 354 total cpu time spent up to now is 37.6 secs Computing kpt #: 355 total cpu time spent up to now is 37.6 secs Computing kpt #: 356 total cpu time spent up to now is 37.7 secs Computing kpt #: 357 total cpu time spent up to now is 37.8 secs Computing kpt #: 358 total cpu time spent up to now is 37.9 secs Computing kpt #: 359 total cpu time spent up to now is 38.0 secs Computing kpt #: 360 total cpu time spent up to now is 38.0 secs Computing kpt #: 361 total cpu time spent up to now is 38.1 secs Computing kpt #: 362 total cpu time spent up to now is 38.2 secs Computing kpt #: 363 total cpu time spent up to now is 38.3 secs Computing kpt #: 364 total cpu time spent up to now is 38.4 secs Computing kpt #: 365 total cpu time spent up to now is 38.4 secs Computing kpt #: 366 total cpu time spent up to now is 38.5 secs Computing kpt #: 367 total cpu time spent up to now is 38.6 secs Computing kpt #: 368 total cpu time spent up to now is 38.7 secs Computing kpt #: 369 total cpu time spent up to now is 38.7 secs Computing kpt #: 370 total cpu time spent up to now is 38.8 secs Computing kpt #: 371 total cpu time spent up to now is 38.9 secs Computing kpt #: 372 total cpu time spent up to now is 39.0 secs Computing kpt #: 373 total cpu time spent up to now is 39.0 secs Computing kpt #: 374 total cpu time spent up to now is 39.1 secs Computing kpt #: 375 total cpu time spent up to now is 39.2 secs Computing kpt #: 376 total cpu time spent up to now is 39.3 secs Computing kpt #: 377 total cpu time spent up to now is 39.3 secs Computing kpt #: 378 total cpu time spent up to now is 39.4 secs Computing kpt #: 379 total cpu time spent up to now is 39.5 secs Computing kpt #: 380 total cpu time spent up to now is 39.6 secs Computing kpt #: 381 total cpu time spent up to now is 39.6 secs Computing kpt #: 382 total cpu time spent up to now is 39.7 secs Computing kpt #: 383 total cpu time spent up to now is 39.8 secs Computing kpt #: 384 total cpu time spent up to now is 39.9 secs Computing kpt #: 385 total cpu time spent up to now is 39.9 secs Computing kpt #: 386 total cpu time spent up to now is 40.0 secs Computing kpt #: 387 total cpu time spent up to now is 40.1 secs Computing kpt #: 388 total cpu time spent up to now is 40.2 secs Computing kpt #: 389 total cpu time spent up to now is 40.3 secs Computing kpt #: 390 total cpu time spent up to now is 40.4 secs Computing kpt #: 391 total cpu time spent up to now is 40.5 secs Computing kpt #: 392 total cpu time spent up to now is 40.6 secs Computing kpt #: 393 total cpu time spent up to now is 40.7 secs Computing kpt #: 394 total cpu time spent up to now is 40.8 secs Computing kpt #: 395 total cpu time spent up to now is 40.9 secs Computing kpt #: 396 total cpu time spent up to now is 41.1 secs Computing kpt #: 397 total cpu time spent up to now is 41.2 secs ethr = 6.25E-08, avg # of iterations = 19.4 total cpu time spent up to now is 41.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1189 PWs) bands (ev): -22.2437 -22.2437 -14.6558 -14.6558 -5.1601 -5.1601 -4.8861 -4.8861 -4.8861 -4.8861 4.3555 4.3555 4.4252 4.4252 4.4252 4.4252 12.1676 12.1676 12.8880 12.8880 12.8880 12.8880 19.1960 19.1960 k = 0.0000 0.0096-0.0000 ( 1189 PWs) bands (ev): -22.2434 -22.2434 -14.6559 -14.6559 -5.1603 -5.1603 -4.8868 -4.8868 -4.8860 -4.8860 4.3548 4.3548 4.4240 4.4240 4.4250 4.4250 12.1706 12.1706 12.8889 12.8889 12.8910 12.8910 19.1946 19.1953 k = 0.0000 0.0192-0.0000 ( 1189 PWs) bands (ev): -22.2428 -22.2428 -14.6562 -14.6562 -5.1609 -5.1609 -4.8886 -4.8886 -4.8854 -4.8854 4.3527 4.3527 4.4205 4.4205 4.4244 4.4244 12.1796 12.1796 12.8914 12.8914 12.8997 12.8997 19.1890 19.1890 k = 0.0000 0.0288-0.0000 ( 1189 PWs) bands (ev): -22.2416 -22.2416 -14.6567 -14.6567 -5.1621 -5.1621 -4.8916 -4.8916 -4.8845 -4.8845 4.3488 4.3488 4.4151 4.4151 4.4234 4.4234 12.1946 12.1946 12.8957 12.8957 12.9143 12.9143 19.1803 19.1803 k = 0.0000 0.0385-0.0000 ( 1181 PWs) bands (ev): -22.2400 -22.2400 -14.6574 -14.6574 -5.1637 -5.1637 -4.8956 -4.8956 -4.8832 -4.8832 4.3428 4.3428 4.4082 4.4082 4.4220 4.4220 12.2154 12.2154 12.9016 12.9016 12.9347 12.9347 19.1683 19.1685 k = 0.0000 0.0481-0.0000 ( 1173 PWs) bands (ev): -22.2380 -22.2380 -14.6584 -14.6584 -5.1660 -5.1660 -4.9007 -4.9007 -4.8816 -4.8816 4.3340 4.3340 4.4005 4.4005 4.4202 4.4202 12.2420 12.2420 12.9093 12.9093 12.9609 12.9609 19.1530 19.1530 k = 0.0000 0.0577-0.0000 ( 1173 PWs) bands (ev): -22.2355 -22.2355 -14.6595 -14.6595 -5.1690 -5.1690 -4.9065 -4.9065 -4.8797 -4.8797 4.3217 4.3217 4.3929 4.3929 4.4181 4.4181 12.2741 12.2741 12.9185 12.9185 12.9929 12.9929 19.1345 19.1345 k = 0.0000 0.0673-0.0000 ( 1177 PWs) bands (ev): -22.2326 -22.2326 -14.6609 -14.6609 -5.1729 -5.1729 -4.9130 -4.9130 -4.8774 -4.8774 4.3055 4.3055 4.3857 4.3857 4.4155 4.4155 12.3117 12.3117 12.9295 12.9295 13.0306 13.0306 19.1128 19.1128 k = 0.0000 0.0769-0.0000 ( 1177 PWs) bands (ev): -22.2293 -22.2293 -14.6625 -14.6625 -5.1779 -5.1779 -4.9199 -4.9199 -4.8747 -4.8747 4.2854 4.2854 4.3793 4.3793 4.4126 4.4126 12.3544 12.3544 12.9420 12.9420 13.0741 13.0741 19.0883 19.0883 k = 0.0000 0.0865-0.0000 ( 1177 PWs) bands (ev): -22.2256 -22.2256 -14.6643 -14.6643 -5.1841 -5.1841 -4.9269 -4.9269 -4.8718 -4.8718 4.2617 4.2617 4.3734 4.3734 4.4093 4.4093 12.4020 12.4020 12.9561 12.9561 13.1232 13.1232 19.0611 19.0611 k = 0.0000 0.0962-0.0000 ( 1177 PWs) bands (ev): -22.2215 -22.2215 -14.6662 -14.6662 -5.1917 -5.1917 -4.9338 -4.9338 -4.8685 -4.8685 4.2347 4.2347 4.3679 4.3679 4.4056 4.4056 12.4543 12.4543 12.9719 12.9719 13.1780 13.1780 19.0313 19.0313 k = 0.0000 0.1058-0.0000 ( 1177 PWs) bands (ev): -22.2170 -22.2170 -14.6684 -14.6684 -5.2009 -5.2009 -4.9403 -4.9403 -4.8650 -4.8650 4.2049 4.2049 4.3625 4.3625 4.4016 4.4016 12.5109 12.5109 12.9891 12.9891 13.2384 13.2384 18.9992 18.9992 k = 0.0000 0.1154-0.0000 ( 1177 PWs) bands (ev): -22.2121 -22.2121 -14.6708 -14.6708 -5.2118 -5.2118 -4.9462 -4.9462 -4.8611 -4.8611 4.1725 4.1725 4.3572 4.3572 4.3973 4.3973 12.5716 12.5716 13.0079 13.0079 13.3044 13.3044 18.9649 18.9652 k = 0.0000 0.1250-0.0000 ( 1177 PWs) bands (ev): -22.2069 -22.2069 -14.6733 -14.6733 -5.2245 -5.2245 -4.9514 -4.9514 -4.8570 -4.8570 4.1379 4.1379 4.3518 4.3518 4.3926 4.3926 12.6359 12.6359 13.0282 13.0282 13.3759 13.3759 18.9287 18.9287 k = 0.0000 0.1346-0.0000 ( 1173 PWs) bands (ev): -22.2013 -22.2013 -14.6761 -14.6761 -5.2392 -5.2392 -4.9556 -4.9556 -4.8526 -4.8526 4.1012 4.1012 4.3463 4.3463 4.3877 4.3877 12.7036 12.7036 13.0499 13.0499 13.4529 13.4529 18.8908 18.8908 k = 0.0000 0.1442-0.0000 ( 1177 PWs) bands (ev): -22.1954 -22.1954 -14.6790 -14.6790 -5.2557 -5.2557 -4.9588 -4.9588 -4.8479 -4.8479 4.0627 4.0627 4.3407 4.3407 4.3824 4.3824 12.7743 12.7743 13.0730 13.0730 13.5351 13.5351 18.8513 18.8513 k = 0.0000 0.1538-0.0000 ( 1177 PWs) bands (ev): -22.1892 -22.1892 -14.6821 -14.6821 -5.2740 -5.2740 -4.9610 -4.9610 -4.8430 -4.8430 4.0227 4.0227 4.3349 4.3349 4.3769 4.3769 12.8477 12.8477 13.0975 13.0975 13.6227 13.6227 18.8105 18.8105 k = 0.0000 0.1635-0.0000 ( 1169 PWs) bands (ev): -22.1828 -22.1828 -14.6853 -14.6853 -5.2940 -5.2940 -4.9622 -4.9622 -4.8379 -4.8379 3.9814 3.9814 4.3290 4.3290 4.3712 4.3712 12.9234 12.9234 13.1232 13.1232 13.7155 13.7155 18.7686 18.7686 k = 0.0000 0.1731-0.0000 ( 1157 PWs) bands (ev): -22.1760 -22.1760 -14.6887 -14.6887 -5.3154 -5.3154 -4.9625 -4.9625 -4.8325 -4.8325 3.9389 3.9389 4.3229 4.3229 4.3652 4.3652 13.0011 13.0011 13.1502 13.1502 13.8131 13.8131 18.7260 18.7260 k = 0.0000 0.1827-0.0000 ( 1157 PWs) bands (ev): -22.1690 -22.1690 -14.6922 -14.6922 -5.3382 -5.3382 -4.9620 -4.9620 -4.8270 -4.8270 3.8955 3.8955 4.3166 4.3166 4.3590 4.3590 13.0805 13.0805 13.1784 13.1784 13.9156 13.9156 18.6825 18.6825 k = 0.0000 0.1923-0.0000 ( 1157 PWs) bands (ev): -22.1619 -22.1619 -14.6959 -14.6959 -5.3621 -5.3621 -4.9607 -4.9607 -4.8214 -4.8214 3.8514 3.8514 4.3102 4.3102 4.3525 4.3525 13.1613 13.1613 13.2077 13.2077 14.0227 14.0227 18.6385 18.6385 k = 0.0000 0.2019-0.0000 ( 1153 PWs) bands (ev): -22.1545 -22.1545 -14.6997 -14.6997 -5.3870 -5.3870 -4.9588 -4.9588 -4.8156 -4.8156 3.8068 3.8068 4.3036 4.3036 4.3459 4.3459 13.2380 13.2380 13.2432 13.2432 14.1343 14.1343 18.5942 18.5942 k = 0.0000 0.2115-0.0000 ( 1153 PWs) bands (ev): -22.1470 -22.1470 -14.7036 -14.7036 -5.4126 -5.4126 -4.9562 -4.9562 -4.8097 -4.8097 3.7618 3.7618 4.2969 4.2969 4.3392 4.3392 13.2692 13.2692 13.3259 13.3259 14.2498 14.2498 18.5497 18.5497 k = 0.0000 0.2212-0.0000 ( 1149 PWs) bands (ev): -22.1393 -22.1393 -14.7077 -14.7077 -5.4389 -5.4389 -4.9532 -4.9532 -4.8037 -4.8037 3.7166 3.7166 4.2901 4.2901 4.3323 4.3323 13.3014 13.3014 13.4092 13.4092 14.3691 14.3691 18.5054 18.5054 k = 0.0000 0.2308-0.0000 ( 1153 PWs) bands (ev): -22.1316 -22.1316 -14.7118 -14.7118 -5.4656 -5.4656 -4.9498 -4.9498 -4.7976 -4.7976 3.6714 3.6714 4.2832 4.2832 4.3253 4.3253 13.3343 13.3343 13.4928 13.4928 14.4918 14.4918 18.4612 18.4612 k = 0.0000 0.2404-0.0000 ( 1153 PWs) bands (ev): -22.1238 -22.1238 -14.7160 -14.7160 -5.4925 -5.4925 -4.9460 -4.9460 -4.7914 -4.7914 3.6263 3.6263 4.2763 4.2763 4.3182 4.3182 13.3680 13.3680 13.5765 13.5765 14.6177 14.6177 18.4174 18.4174 k = 0.0000 0.2500-0.0000 ( 1153 PWs) bands (ev): -22.1159 -22.1159 -14.7203 -14.7203 -5.5196 -5.5196 -4.9419 -4.9419 -4.7852 -4.7852 3.5816 3.5816 4.2693 4.2693 4.3111 4.3111 13.4022 13.4022 13.6601 13.6601 14.7462 14.7462 18.3741 18.3741 k = 0.0000 0.2596-0.0000 ( 1153 PWs) bands (ev): -22.1080 -22.1080 -14.7246 -14.7246 -5.5467 -5.5467 -4.9376 -4.9376 -4.7790 -4.7790 3.5373 3.5373 4.2623 4.2623 4.3039 4.3039 13.4370 13.4370 13.7434 13.7434 14.8771 14.8771 18.3315 18.3315 k = 0.0000 0.2692-0.0000 ( 1153 PWs) bands (ev): -22.1001 -22.1001 -14.7289 -14.7289 -5.5736 -5.5736 -4.9332 -4.9332 -4.7728 -4.7728 3.4937 3.4937 4.2552 4.2552 4.2968 4.2968 13.4721 13.4721 13.8262 13.8262 15.0098 15.0098 18.2896 18.2896 k = 0.0000 0.2788-0.0000 ( 1161 PWs) bands (ev): -22.0922 -22.0922 -14.7333 -14.7333 -5.6002 -5.6002 -4.9286 -4.9286 -4.7667 -4.7667 3.4507 3.4507 4.2482 4.2482 4.2896 4.2896 13.5075 13.5075 13.9082 13.9082 15.1440 15.1440 18.2486 18.2487 k = 0.0000 0.2885-0.0000 ( 1161 PWs) bands (ev): -22.0844 -22.0844 -14.7377 -14.7377 -5.6265 -5.6265 -4.9238 -4.9238 -4.7606 -4.7606 3.4087 3.4087 4.2413 4.2413 4.2825 4.2825 13.5430 13.5430 13.9892 13.9892 15.2791 15.2791 18.2087 18.2087 k = 0.0000 0.2981-0.0000 ( 1161 PWs) bands (ev): -22.0767 -22.0767 -14.7420 -14.7420 -5.6523 -5.6523 -4.9191 -4.9191 -4.7546 -4.7546 3.3677 3.3677 4.2345 4.2345 4.2755 4.2755 13.5785 13.5785 14.0690 14.0690 15.4147 15.4147 18.1700 18.1700 k = 0.0000 0.3077-0.0000 ( 1161 PWs) bands (ev): -22.0691 -22.0691 -14.7463 -14.7463 -5.6774 -5.6774 -4.9143 -4.9143 -4.7486 -4.7486 3.3278 3.3278 4.2277 4.2277 4.2686 4.2686 13.6139 13.6139 14.1474 14.1474 15.5503 15.5503 18.1324 18.1325 k = 0.0000 0.3173-0.0000 ( 1161 PWs) bands (ev): -22.0616 -22.0616 -14.7506 -14.7506 -5.7020 -5.7020 -4.9095 -4.9095 -4.7428 -4.7428 3.2891 3.2891 4.2211 4.2211 4.2618 4.2618 13.6491 13.6491 14.2241 14.2241 15.6853 15.6853 18.0962 18.0962 k = 0.0000 0.3269-0.0000 ( 1161 PWs) bands (ev): -22.0544 -22.0544 -14.7548 -14.7548 -5.7257 -5.7257 -4.9048 -4.9048 -4.7371 -4.7371 3.2518 3.2518 4.2146 4.2146 4.2551 4.2551 13.6838 13.6838 14.2990 14.2990 15.8192 15.8192 18.0615 18.0615 k = 0.0000 0.3365-0.0000 ( 1161 PWs) bands (ev): -22.0473 -22.0473 -14.7589 -14.7589 -5.7486 -5.7486 -4.9001 -4.9001 -4.7316 -4.7316 3.2160 3.2160 4.2084 4.2084 4.2487 4.2487 13.7179 13.7179 14.3718 14.3718 15.9514 15.9514 18.0282 18.0282 k = 0.0000 0.3462-0.0000 ( 1161 PWs) bands (ev): -22.0405 -22.0405 -14.7628 -14.7628 -5.7705 -5.7705 -4.8956 -4.8956 -4.7263 -4.7263 3.1817 3.1817 4.2023 4.2023 4.2424 4.2424 13.7514 13.7514 14.4422 14.4422 16.0813 16.0813 17.9965 17.9965 k = 0.0000 0.3558-0.0000 ( 1165 PWs) bands (ev): -22.0339 -22.0339 -14.7667 -14.7667 -5.7915 -5.7915 -4.8913 -4.8913 -4.7212 -4.7212 3.1490 3.1490 4.1964 4.1964 4.2364 4.2364 13.7838 13.7838 14.5101 14.5101 16.2083 16.2083 17.9663 17.9663 k = 0.0000 0.3654-0.0000 ( 1165 PWs) bands (ev): -22.0276 -22.0276 -14.7704 -14.7704 -5.8113 -5.8113 -4.8871 -4.8871 -4.7164 -4.7164 3.1181 3.1181 4.1909 4.1909 4.2307 4.2307 13.8153 13.8153 14.5751 14.5751 16.3318 16.3318 17.9379 17.9380 k = 0.0000 0.3750-0.0000 ( 1165 PWs) bands (ev): -22.0217 -22.0217 -14.7740 -14.7740 -5.8301 -5.8301 -4.8830 -4.8830 -4.7117 -4.7117 3.0890 3.0890 4.1855 4.1855 4.2252 4.2252 13.8455 13.8455 14.6370 14.6370 16.4510 16.4510 17.9113 17.9113 k = 0.0000 0.3846-0.0000 ( 1165 PWs) bands (ev): -22.0161 -22.0161 -14.7773 -14.7773 -5.8477 -5.8477 -4.8792 -4.8792 -4.7074 -4.7074 3.0617 3.0617 4.1805 4.1805 4.2200 4.2200 13.8743 13.8744 14.6956 14.6956 16.5653 16.5653 17.8865 17.8865 k = 0.0000 0.3942-0.0000 ( 1165 PWs) bands (ev): -22.0108 -22.0108 -14.7805 -14.7805 -5.8640 -5.8640 -4.8756 -4.8756 -4.7033 -4.7033 3.0364 3.0364 4.1758 4.1758 4.2152 4.2152 13.9016 13.9016 14.7506 14.7506 16.6741 16.6741 17.8634 17.8634 k = 0.0000 0.4038-0.0000 ( 1165 PWs) bands (ev): -22.0059 -22.0059 -14.7834 -14.7834 -5.8791 -5.8791 -4.8722 -4.8722 -4.6995 -4.6995 3.0130 3.0130 4.1715 4.1715 4.2107 4.2107 13.9272 13.9272 14.8018 14.8018 16.7765 16.7765 17.8423 17.8423 k = 0.0000 0.4135-0.0000 ( 1165 PWs) bands (ev): -22.0014 -22.0014 -14.7861 -14.7861 -5.8928 -5.8928 -4.8692 -4.8692 -4.6960 -4.6960 2.9917 2.9917 4.1675 4.1675 4.2066 4.2066 13.9509 13.9509 14.8489 14.8489 16.8719 16.8719 17.8231 17.8232 k = 0.0000 0.4231-0.0000 ( 1157 PWs) bands (ev): -21.9974 -21.9974 -14.7886 -14.7886 -5.9052 -5.9052 -4.8663 -4.8663 -4.6929 -4.6929 2.9726 2.9726 4.1638 4.1638 4.2029 4.2029 13.9725 13.9725 14.8918 14.8918 16.9597 16.9597 17.8059 17.8059 k = 0.0000 0.4327-0.0000 ( 1153 PWs) bands (ev): -21.9937 -21.9937 -14.7908 -14.7908 -5.9161 -5.9161 -4.8638 -4.8638 -4.6901 -4.6901 2.9556 2.9556 4.1606 4.1606 4.1995 4.1995 13.9920 13.9920 14.9303 14.9303 17.0391 17.0391 17.7906 17.7906 k = 0.0000 0.4423-0.0000 ( 1153 PWs) bands (ev): -21.9906 -21.9906 -14.7927 -14.7927 -5.9257 -5.9257 -4.8616 -4.8616 -4.6876 -4.6876 2.9408 2.9408 4.1578 4.1578 4.1966 4.1966 14.0092 14.0092 14.9640 14.9640 17.1094 17.1094 17.7773 17.7773 k = 0.0000 0.4519-0.0000 ( 1153 PWs) bands (ev): -21.9879 -21.9879 -14.7944 -14.7944 -5.9339 -5.9339 -4.8597 -4.8597 -4.6855 -4.6855 2.9282 2.9282 4.1553 4.1553 4.1941 4.1941 14.0239 14.0239 14.9928 14.9928 17.1701 17.1701 17.7660 17.7660 k = 0.0000 0.4615-0.0000 ( 1153 PWs) bands (ev): -21.9856 -21.9856 -14.7958 -14.7958 -5.9406 -5.9406 -4.8582 -4.8582 -4.6838 -4.6838 2.9178 2.9178 4.1533 4.1533 4.1920 4.1920 14.0362 14.0362 15.0166 15.0166 17.2206 17.2206 17.7567 17.7567 k = 0.0000 0.4712-0.0000 ( 1161 PWs) bands (ev): -21.9839 -21.9839 -14.7969 -14.7969 -5.9459 -5.9459 -4.8570 -4.8570 -4.6825 -4.6825 2.9097 2.9097 4.1517 4.1517 4.1904 4.1904 14.0457 14.0457 15.0353 15.0353 17.2603 17.2603 17.7495 17.7495 k = 0.0000 0.4808-0.0000 ( 1165 PWs) bands (ev): -21.9826 -21.9826 -14.7977 -14.7977 -5.9496 -5.9496 -4.8562 -4.8562 -4.6815 -4.6815 2.9040 2.9040 4.1506 4.1506 4.1892 4.1892 14.0525 14.0525 15.0487 15.0487 17.2890 17.2890 17.7443 17.7443 k = 0.0000 0.4904-0.0000 ( 1165 PWs) bands (ev): -21.9819 -21.9819 -14.7981 -14.7981 -5.9519 -5.9519 -4.8557 -4.8557 -4.6810 -4.6810 2.9005 2.9005 4.1499 4.1499 4.1885 4.1885 14.0567 14.0567 15.0568 15.0568 17.3064 17.3064 17.7412 17.7412 k = 0.0000 0.5000-0.0000 ( 1166 PWs) bands (ev): -21.9816 -21.9816 -14.7983 -14.7983 -5.9526 -5.9526 -4.8555 -4.8555 -4.6808 -4.6808 2.8993 2.8993 4.1497 4.1497 4.1883 4.1883 14.0581 14.0581 15.0595 15.0595 17.3122 17.3122 17.7401 17.7401 k = 0.0000 0.5000-0.0000 ( 1166 PWs) bands (ev): -21.9816 -21.9816 -14.7983 -14.7983 -5.9526 -5.9526 -4.8555 -4.8555 -4.6808 -4.6808 2.8993 2.8993 4.1497 4.1497 4.1883 4.1883 14.0581 14.0581 15.0595 15.0595 17.3122 17.3122 17.7401 17.7402 k = 0.0096 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9815 -21.9815 -14.7981 -14.7981 -5.9529 -5.9529 -4.8561 -4.8561 -4.6814 -4.6814 2.9003 2.9003 4.1496 4.1496 4.1882 4.1882 14.0599 14.0599 15.0608 15.0608 17.2879 17.2879 17.7435 17.7435 k = 0.0192 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9809 -21.9809 -14.7975 -14.7975 -5.9536 -5.9536 -4.8582 -4.8582 -4.6835 -4.6835 2.9031 2.9031 4.1492 4.1492 4.1879 4.1879 14.0651 14.0651 15.0646 15.0646 17.2257 17.2257 17.7421 17.7421 k = 0.0288 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9801 -21.9801 -14.7965 -14.7965 -5.9548 -5.9548 -4.8619 -4.8619 -4.6868 -4.6868 2.9079 2.9079 4.1484 4.1484 4.1875 4.1875 14.0736 14.0736 15.0712 15.0712 17.1424 17.1424 17.7387 17.7387 k = 0.0385 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9788 -21.9788 -14.7952 -14.7952 -5.9564 -5.9564 -4.8673 -4.8673 -4.6910 -4.6910 2.9145 2.9145 4.1472 4.1472 4.1871 4.1871 14.0851 14.0851 15.0807 15.0807 17.0478 17.0478 17.7339 17.7339 k = 0.0481 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9773 -21.9773 -14.7934 -14.7934 -5.9585 -5.9585 -4.8747 -4.8747 -4.6960 -4.6960 2.9230 2.9230 4.1452 4.1452 4.1869 4.1869 14.0993 14.0993 15.0934 15.0934 16.9466 16.9466 17.7276 17.7276 k = 0.0577 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9754 -21.9754 -14.7913 -14.7913 -5.9611 -5.9611 -4.8844 -4.8844 -4.7012 -4.7012 2.9332 2.9332 4.1423 4.1423 4.1872 4.1872 14.1159 14.1159 15.1096 15.1096 16.8412 16.8412 17.7200 17.7200 k = 0.0673 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9732 -21.9732 -14.7889 -14.7889 -5.9641 -5.9641 -4.8966 -4.8966 -4.7063 -4.7063 2.9452 2.9452 4.1385 4.1385 4.1880 4.1880 14.1343 14.1343 15.1300 15.1300 16.7329 16.7329 17.7110 17.7110 k = 0.0769 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9707 -21.9707 -14.7860 -14.7860 -5.9676 -5.9676 -4.9118 -4.9118 -4.7111 -4.7111 2.9587 2.9587 4.1336 4.1336 4.1895 4.1895 14.1540 14.1540 15.1548 15.1548 16.6226 16.6226 17.7008 17.7008 k = 0.0865 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9678 -21.9678 -14.7829 -14.7829 -5.9715 -5.9715 -4.9298 -4.9298 -4.7152 -4.7152 2.9739 2.9739 4.1278 4.1278 4.1916 4.1916 14.1744 14.1744 15.1848 15.1848 16.5109 16.5109 17.6893 17.6893 k = 0.0962 0.5000-0.0000 ( 1164 PWs) bands (ev): -21.9647 -21.9647 -14.7794 -14.7794 -5.9759 -5.9759 -4.9509 -4.9509 -4.7185 -4.7185 2.9905 2.9905 4.1210 4.1210 4.1942 4.1942 14.1948 14.1948 15.2204 15.2204 16.3982 16.3982 17.6766 17.6766 k = 0.1058 0.5000-0.0000 ( 1164 PWs) bands (ev): -21.9613 -21.9613 -14.7755 -14.7755 -5.9806 -5.9806 -4.9748 -4.9748 -4.7210 -4.7210 3.0085 3.0085 4.1134 4.1134 4.1974 4.1974 14.2145 14.2145 15.2623 15.2623 16.2849 16.2849 17.6627 17.6627 k = 0.1154 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9575 -21.9575 -14.7713 -14.7713 -5.9858 -5.9858 -5.0014 -5.0014 -4.7226 -4.7226 3.0277 3.0277 4.1051 4.1051 4.2011 4.2011 14.2331 14.2331 15.3109 15.3109 16.1714 16.1714 17.6478 17.6478 k = 0.1250 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9535 -21.9535 -14.7669 -14.7669 -5.9913 -5.9913 -5.0306 -5.0306 -4.7234 -4.7234 3.0482 3.0482 4.0960 4.0960 4.2053 4.2053 14.2500 14.2500 15.3666 15.3666 16.0580 16.0580 17.6318 17.6318 k = 0.1346 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9493 -21.9493 -14.7621 -14.7621 -5.9973 -5.9973 -5.0621 -5.0621 -4.7236 -4.7236 3.0697 3.0697 4.0864 4.0864 4.2098 4.2098 14.2649 14.2649 15.4298 15.4298 15.9448 15.9448 17.6148 17.6148 k = 0.1442 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9448 -21.9448 -14.7571 -14.7571 -6.0036 -6.0036 -5.0957 -5.0957 -4.7231 -4.7231 3.0922 3.0922 4.0763 4.0763 4.2147 4.2147 14.2774 14.2774 15.5005 15.5005 15.8322 15.8322 17.5968 17.5968 k = 0.1538 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9401 -21.9401 -14.7519 -14.7519 -6.0102 -6.0102 -5.1311 -5.1311 -4.7221 -4.7221 3.1156 3.1156 4.0657 4.0657 4.2199 4.2199 14.2875 14.2875 15.5788 15.5788 15.7204 15.7204 17.5780 17.5780 k = 0.1635 0.5000-0.0000 ( 1160 PWs) bands (ev): -21.9352 -21.9352 -14.7464 -14.7464 -6.0172 -6.0172 -5.1681 -5.1681 -4.7207 -4.7207 3.1396 3.1396 4.0547 4.0547 4.2254 4.2254 14.2951 14.2951 15.6091 15.6091 15.6651 15.6651 17.5584 17.5584 k = 0.1731 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9301 -21.9301 -14.7406 -14.7406 -6.0245 -6.0245 -5.2064 -5.2064 -4.7189 -4.7189 3.1644 3.1644 4.0434 4.0434 4.2312 4.2312 14.3004 14.3004 15.4997 15.4997 15.7581 15.7581 17.5381 17.5381 k = 0.1827 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9248 -21.9248 -14.7347 -14.7347 -6.0321 -6.0321 -5.2460 -5.2460 -4.7167 -4.7167 3.1897 3.1897 4.0319 4.0319 4.2371 4.2371 14.3033 14.3033 15.3914 15.3914 15.8584 15.8584 17.5172 17.5172 k = 0.1923 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9194 -21.9194 -14.7286 -14.7286 -6.0399 -6.0399 -5.2864 -5.2864 -4.7143 -4.7143 3.2154 3.2154 4.0201 4.0201 4.2434 4.2434 14.3040 14.3040 15.2847 15.2847 15.9655 15.9655 17.4957 17.4957 k = 0.2019 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.9138 -21.9138 -14.7224 -14.7224 -6.0481 -6.0481 -5.3276 -5.3276 -4.7116 -4.7116 3.2414 3.2414 4.0082 4.0082 4.2497 4.2497 14.3028 14.3028 15.1798 15.1798 16.0791 16.0791 17.4737 17.4737 k = 0.2115 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.9081 -21.9081 -14.7160 -14.7160 -6.0564 -6.0564 -5.3693 -5.3693 -4.7087 -4.7087 3.2677 3.2677 3.9963 3.9963 4.2563 4.2563 14.2999 14.2999 15.0767 15.0767 16.1988 16.1988 17.4513 17.4513 k = 0.2212 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.9023 -21.9023 -14.7095 -14.7095 -6.0649 -6.0649 -5.4114 -5.4114 -4.7057 -4.7057 3.2941 3.2941 3.9843 3.9843 4.2630 4.2630 14.2954 14.2954 14.9756 14.9756 16.3244 16.3244 17.4286 17.4286 k = 0.2308 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.8965 -21.8965 -14.7029 -14.7029 -6.0737 -6.0737 -5.4537 -5.4537 -4.7025 -4.7025 3.3205 3.3205 3.9723 3.9723 4.2697 4.2697 14.2895 14.2895 14.8767 14.8767 16.4554 16.4554 17.4056 17.4056 k = 0.2404 0.5000-0.0000 ( 1156 PWs) bands (ev): -21.8906 -21.8906 -14.6963 -14.6963 -6.0826 -6.0826 -5.4959 -5.4959 -4.6992 -4.6992 3.3468 3.3468 3.9605 3.9605 4.2766 4.2766 14.2823 14.2823 14.7801 14.7801 16.5916 16.5916 17.3824 17.3824 k = 0.2500 0.5000-0.0000 ( 1164 PWs) bands (ev): -21.8846 -21.8846 -14.6896 -14.6896 -6.0917 -6.0917 -5.5380 -5.5380 -4.6958 -4.6958 3.3730 3.3730 3.9487 3.9487 4.2835 4.2835 14.2742 14.2742 14.6859 14.6859 16.7325 16.7325 17.3591 17.3591 k = 0.2596 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.8787 -21.8787 -14.6828 -14.6828 -6.1009 -6.1009 -5.5796 -5.5796 -4.6923 -4.6923 3.3990 3.3990 3.9371 3.9371 4.2904 4.2904 14.2651 14.2651 14.5944 14.5944 16.8780 16.8780 17.3361 17.3361 k = 0.2692 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.8727 -21.8727 -14.6761 -14.6761 -6.1102 -6.1102 -5.6208 -5.6208 -4.6888 -4.6888 3.4246 3.4246 3.9257 3.9257 4.2973 4.2973 14.2553 14.2553 14.5054 14.5054 17.0276 17.0276 17.3130 17.3130 k = 0.2788 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.8668 -21.8668 -14.6695 -14.6695 -6.1196 -6.1196 -5.6612 -5.6612 -4.6853 -4.6853 3.4498 3.4498 3.9146 3.9146 4.3042 4.3042 14.2449 14.2449 14.4193 14.4193 17.1810 17.1810 17.2901 17.2901 k = 0.2885 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.8609 -21.8609 -14.6628 -14.6628 -6.1291 -6.1291 -5.7008 -5.7008 -4.6818 -4.6818 3.4745 3.4745 3.9037 3.9037 4.3111 4.3111 14.2340 14.2340 14.3361 14.3361 17.2674 17.2674 17.3379 17.3379 k = 0.2981 0.5000-0.0000 ( 1152 PWs) bands (ev): -21.8552 -21.8552 -14.6563 -14.6563 -6.1386 -6.1386 -5.7394 -5.7394 -4.6783 -4.6783 3.4986 3.4986 3.8932 3.8932 4.3178 4.3178 14.2227 14.2227 14.2558 14.2558 17.2451 17.2451 17.4978 17.4978 k = 0.3077 0.5000-0.0000 ( 1154 PWs) bands (ev): -21.8495 -21.8495 -14.6499 -14.6499 -6.1482 -6.1482 -5.7768 -5.7768 -4.6748 -4.6748 3.5221 3.5221 3.8830 3.8830 4.3245 4.3245 14.1786 14.1786 14.2111 14.2111 17.2232 17.2232 17.6419 17.6419 k = 0.3173 0.5000-0.0000 ( 1148 PWs) bands (ev): -21.8439 -21.8439 -14.6436 -14.6436 -6.1579 -6.1579 -5.8129 -5.8129 -4.6714 -4.6714 3.5450 3.5450 3.8732 3.8732 4.3310 4.3310 14.1047 14.1047 14.1995 14.1995 17.2019 17.2019 17.5801 17.5801 k = 0.3269 0.5000-0.0000 ( 1148 PWs) bands (ev): -21.8385 -21.8385 -14.6374 -14.6374 -6.1675 -6.1675 -5.8476 -5.8476 -4.6680 -4.6680 3.5670 3.5670 3.8638 3.8638 4.3374 4.3374 14.0340 14.0340 14.1877 14.1877 17.1811 17.1811 17.5209 17.5209 k = 0.3365 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.8332 -21.8332 -14.6315 -14.6315 -6.1772 -6.1772 -5.8806 -5.8806 -4.6647 -4.6647 3.5882 3.5882 3.8549 3.8549 4.3435 4.3435 13.9666 13.9666 14.1761 14.1761 17.1610 17.1610 17.4644 17.4644 k = 0.3462 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.8281 -21.8281 -14.6257 -14.6257 -6.1870 -6.1870 -5.9120 -5.9120 -4.6615 -4.6615 3.6085 3.6085 3.8464 3.8464 4.3495 4.3495 13.9027 13.9027 14.1646 14.1646 17.1416 17.1416 17.4105 17.4105 k = 0.3558 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.8232 -21.8232 -14.6202 -14.6202 -6.1968 -6.1968 -5.9415 -5.9415 -4.6585 -4.6585 3.6278 3.6278 3.8383 3.8383 4.3552 4.3552 13.8422 13.8422 14.1533 14.1533 17.1230 17.1230 17.3595 17.3595 k = 0.3654 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.8185 -21.8185 -14.6149 -14.6149 -6.2067 -6.2067 -5.9690 -5.9690 -4.6556 -4.6556 3.6462 3.6462 3.8308 3.8308 4.3607 4.3607 13.7854 13.7854 14.1423 14.1423 17.1053 17.1053 17.3113 17.3113 k = 0.3750 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.8141 -21.8141 -14.6098 -14.6098 -6.2165 -6.2165 -5.9944 -5.9944 -4.6528 -4.6528 3.6635 3.6635 3.8237 3.8237 4.3659 4.3659 13.7321 13.7321 14.1317 14.1317 17.0885 17.0885 17.2662 17.2662 k = 0.3846 0.5000-0.0000 ( 1146 PWs) bands (ev): -21.8099 -21.8099 -14.6051 -14.6051 -6.2264 -6.2264 -6.0177 -6.0177 -4.6502 -4.6502 3.6796 3.6796 3.8171 3.8171 4.3708 4.3708 13.6825 13.6825 14.1216 14.1216 17.0726 17.0726 17.2241 17.2241 k = 0.3942 0.5000-0.0000 ( 1146 PWs) bands (ev): -21.8060 -21.8060 -14.6007 -14.6007 -6.2362 -6.2362 -6.0388 -6.0388 -4.6477 -4.6477 3.6946 3.6946 3.8111 3.8111 4.3754 4.3754 13.6367 13.6367 14.1120 14.1120 17.0579 17.0579 17.1852 17.1852 k = 0.4038 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.8024 -21.8024 -14.5966 -14.5966 -6.2458 -6.2458 -6.0577 -6.0577 -4.6455 -4.6455 3.7084 3.7084 3.8057 3.8057 4.3797 4.3797 13.5948 13.5948 14.1031 14.1031 17.0442 17.0442 17.1495 17.1495 k = 0.4135 0.5000-0.0000 ( 1146 PWs) bands (ev): -21.7991 -21.7991 -14.5928 -14.5928 -6.2552 -6.2552 -6.0743 -6.0743 -4.6434 -4.6434 3.7209 3.7209 3.8008 3.8008 4.3836 4.3836 13.5565 13.5565 14.0947 14.0947 17.0316 17.0316 17.1170 17.1170 k = 0.4231 0.5000-0.0000 ( 1146 PWs) bands (ev): -21.7961 -21.7961 -14.5894 -14.5894 -6.2642 -6.2642 -6.0888 -6.0888 -4.6415 -4.6415 3.7321 3.7321 3.7965 3.7965 4.3871 4.3871 13.5223 13.5223 14.0872 14.0872 17.0203 17.0203 17.0878 17.0878 k = 0.4327 0.5000-0.0000 ( 1150 PWs) bands (ev): -21.7934 -21.7934 -14.5863 -14.5863 -6.2727 -6.2727 -6.1013 -6.1013 -4.6398 -4.6398 3.7419 3.7419 3.7928 3.7928 4.3903 4.3903 13.4920 13.4920 14.0803 14.0803 17.0102 17.0102 17.0619 17.0619 k = 0.4423 0.5000-0.0000 ( 1150 PWs) bands (ev): -21.7910 -21.7910 -14.5837 -14.5837 -6.2805 -6.2805 -6.1118 -6.1118 -4.6383 -4.6383 3.7502 3.7502 3.7899 3.7899 4.3931 4.3931 13.4656 13.4656 14.0743 14.0743 17.0013 17.0013 17.0395 17.0395 k = 0.4519 0.5000-0.0000 ( 1150 PWs) bands (ev): -21.7890 -21.7890 -14.5814 -14.5814 -6.2874 -6.2874 -6.1204 -6.1204 -4.6370 -4.6370 3.7569 3.7569 3.7878 3.7878 4.3954 4.3954 13.4433 13.4433 14.0692 14.0692 16.9937 16.9937 17.0205 17.0205 k = 0.4615 0.5000-0.0000 ( 1150 PWs) bands (ev): -21.7874 -21.7874 -14.5795 -14.5795 -6.2933 -6.2933 -6.1273 -6.1273 -4.6360 -4.6360 3.7620 3.7620 3.7866 3.7866 4.3974 4.3974 13.4250 13.4250 14.0649 14.0649 16.9874 16.9874 17.0049 17.0049 k = 0.4712 0.5000-0.0000 ( 1142 PWs) bands (ev): -21.7861 -21.7861 -14.5780 -14.5780 -6.2980 -6.2980 -6.1326 -6.1326 -4.6351 -4.6351 3.7653 3.7653 3.7862 3.7862 4.3989 4.3989 13.4107 13.4107 14.0616 14.0616 16.9824 16.9824 16.9931 16.9931 k = 0.4808 0.5000-0.0000 ( 1140 PWs) bands (ev): -21.7852 -21.7852 -14.5770 -14.5770 -6.3014 -6.3014 -6.1363 -6.1363 -4.6345 -4.6345 3.7671 3.7671 3.7865 3.7865 4.4000 4.4000 13.4006 13.4006 14.0592 14.0592 16.9784 16.9784 16.9849 16.9849 k = 0.4904 0.5000-0.0000 ( 1132 PWs) bands (ev): -21.7846 -21.7846 -14.5763 -14.5763 -6.3035 -6.3035 -6.1384 -6.1384 -4.6342 -4.6342 3.7680 3.7680 3.7870 3.7870 4.4007 4.4007 13.3945 13.3945 14.0578 14.0578 16.9755 16.9755 16.9806 16.9806 k = 0.5000 0.5000-0.0000 ( 1132 PWs) bands (ev): -21.7844 -21.7844 -14.5761 -14.5761 -6.3042 -6.3042 -6.1391 -6.1391 -4.6340 -4.6340 3.7682 3.7682 3.7872 3.7872 4.4009 4.4009 13.3924 13.3924 14.0573 14.0573 16.9744 16.9744 16.9793 16.9793 k = 0.5000 0.5000-0.0000 ( 1132 PWs) bands (ev): -21.7844 -21.7844 -14.5761 -14.5761 -6.3042 -6.3042 -6.1391 -6.1391 -4.6340 -4.6340 3.7682 3.7682 3.7872 3.7872 4.4009 4.4009 13.3924 13.3924 14.0573 14.0573 16.9744 16.9744 16.9793 16.9793 k = 0.4932 0.4932-0.0000 ( 1132 PWs) bands (ev): -21.7846 -21.7846 -14.5763 -14.5763 -6.3034 -6.3034 -6.1384 -6.1384 -4.6342 -4.6342 3.7680 3.7680 3.7870 3.7870 4.4007 4.4007 13.3945 13.3945 14.0578 14.0578 16.9756 16.9756 16.9806 16.9806 k = 0.4863 0.4863-0.0000 ( 1142 PWs) bands (ev): -21.7852 -21.7852 -14.5770 -14.5770 -6.3014 -6.3014 -6.1362 -6.1362 -4.6345 -4.6345 3.7671 3.7671 3.7865 3.7865 4.4000 4.4000 13.4007 13.4007 14.0593 14.0593 16.9788 16.9788 16.9847 16.9847 k = 0.4795 0.4795-0.0000 ( 1142 PWs) bands (ev): -21.7861 -21.7861 -14.5780 -14.5780 -6.2978 -6.2978 -6.1325 -6.1325 -4.6351 -4.6351 3.7655 3.7655 3.7860 3.7860 4.3989 4.3989 13.4110 13.4110 14.0617 14.0617 16.9836 16.9836 16.9923 16.9923 k = 0.4726 0.4726-0.0000 ( 1146 PWs) bands (ev): -21.7874 -21.7874 -14.5795 -14.5795 -6.2928 -6.2928 -6.1274 -6.1274 -4.6360 -4.6360 3.7625 3.7625 3.7860 3.7860 4.3973 4.3973 13.4253 13.4253 14.0650 14.0650 16.9897 16.9897 17.0033 17.0033 k = 0.4658 0.4658-0.0000 ( 1146 PWs) bands (ev): -21.7891 -21.7891 -14.5814 -14.5814 -6.2865 -6.2865 -6.1207 -6.1207 -4.6371 -4.6371 3.7582 3.7582 3.7867 3.7867 4.3954 4.3954 13.4437 13.4437 14.0693 14.0693 16.9974 16.9974 17.0178 17.0178 k = 0.4589 0.4589-0.0000 ( 1156 PWs) bands (ev): -21.7912 -21.7912 -14.5837 -14.5837 -6.2790 -6.2790 -6.1126 -6.1126 -4.6385 -4.6385 3.7523 3.7523 3.7881 3.7881 4.3930 4.3930 13.4659 13.4659 14.0744 14.0744 17.0064 17.0064 17.0355 17.0355 k = 0.4521 0.4521-0.0000 ( 1154 PWs) bands (ev): -21.7936 -21.7936 -14.5863 -14.5863 -6.2701 -6.2701 -6.1029 -6.1029 -4.6400 -4.6400 3.7452 3.7452 3.7902 3.7902 4.3903 4.3903 13.4920 13.4920 14.0803 14.0803 17.0173 17.0173 17.0563 17.0563 k = 0.4452 0.4452-0.0000 ( 1150 PWs) bands (ev): -21.7964 -21.7964 -14.5893 -14.5893 -6.2600 -6.2600 -6.0917 -6.0917 -4.6418 -4.6418 3.7368 3.7368 3.7929 3.7929 4.3872 4.3872 13.5217 13.5217 14.0870 14.0870 17.0297 17.0297 17.0803 17.0803 k = 0.4384 0.4384-0.0000 ( 1146 PWs) bands (ev): -21.7996 -21.7996 -14.5926 -14.5926 -6.2488 -6.2488 -6.0791 -6.0791 -4.6438 -4.6438 3.7275 3.7275 3.7961 3.7961 4.3838 4.3838 13.5548 13.5548 14.0944 14.0944 17.0438 17.0438 17.1072 17.1072 k = 0.4315 0.4315-0.0000 ( 1150 PWs) bands (ev): -21.8031 -21.8031 -14.5963 -14.5963 -6.2366 -6.2366 -6.0649 -6.0649 -4.6460 -4.6460 3.7172 3.7172 3.7998 3.7998 4.3801 4.3801 13.5912 13.5912 14.1025 14.1025 17.0595 17.0595 17.1369 17.1369 k = 0.4247 0.4247-0.0000 ( 1150 PWs) bands (ev): -21.8070 -21.8070 -14.6002 -14.6002 -6.2233 -6.2233 -6.0493 -6.0493 -4.6485 -4.6485 3.7062 3.7062 3.8040 3.8040 4.3761 4.3761 13.6306 13.6306 14.1111 14.1111 17.0767 17.0767 17.1694 17.1694 k = 0.4178 0.4178-0.0000 ( 1150 PWs) bands (ev): -21.8113 -21.8113 -14.6043 -14.6043 -6.2091 -6.2091 -6.0322 -6.0322 -4.6512 -4.6512 3.6945 3.6945 3.8086 3.8086 4.3719 4.3719 13.6728 13.6728 14.1204 14.1204 17.0955 17.0955 17.2046 17.2046 k = 0.4110 0.4110-0.0000 ( 1154 PWs) bands (ev): -21.8159 -21.8159 -14.6087 -14.6087 -6.1941 -6.1941 -6.0137 -6.0137 -4.6542 -4.6542 3.6824 3.6824 3.8137 3.8137 4.3675 4.3675 13.7174 13.7174 14.1303 14.1303 17.1159 17.1159 17.2423 17.2423 k = 0.4041 0.4041-0.0000 ( 1154 PWs) bands (ev): -21.8208 -21.8208 -14.6133 -14.6133 -6.1781 -6.1781 -5.9938 -5.9938 -4.6573 -4.6573 3.6698 3.6698 3.8192 3.8192 4.3629 4.3629 13.7639 13.7639 14.1410 14.1410 17.1378 17.1378 17.2825 17.2825 k = 0.3973 0.3973-0.0000 ( 1161 PWs) bands (ev): -21.8261 -21.8261 -14.6180 -14.6180 -6.1615 -6.1615 -5.9726 -5.9726 -4.6607 -4.6607 3.6571 3.6571 3.8250 3.8250 4.3582 4.3582 13.8118 13.8118 14.1526 14.1526 17.1612 17.1612 17.3249 17.3249 k = 0.3904 0.3904-0.0000 ( 1157 PWs) bands (ev): -21.8317 -21.8317 -14.6229 -14.6229 -6.1440 -6.1440 -5.9502 -5.9502 -4.6643 -4.6643 3.6442 3.6442 3.8314 3.8314 4.3534 4.3534 13.8602 13.8602 14.1656 14.1656 17.1861 17.1861 17.3696 17.3696 k = 0.3836 0.3836-0.0000 ( 1153 PWs) bands (ev): -21.8376 -21.8376 -14.6278 -14.6278 -6.1258 -6.1258 -5.9265 -5.9265 -4.6681 -4.6681 3.6313 3.6313 3.8381 3.8381 4.3485 4.3485 13.9080 13.9080 14.1806 14.1806 17.2125 17.2125 17.4163 17.4163 k = 0.3767 0.3767-0.0000 ( 1155 PWs) bands (ev): -21.8438 -21.8438 -14.6328 -14.6328 -6.1070 -6.1070 -5.9018 -5.9018 -4.6722 -4.6722 3.6186 3.6186 3.8451 3.8451 4.3436 4.3436 13.9534 13.9534 14.1989 14.1989 17.2403 17.2403 17.4649 17.4649 k = 0.3699 0.3699-0.0000 ( 1153 PWs) bands (ev): -21.8504 -21.8504 -14.6378 -14.6378 -6.0876 -6.0876 -5.8760 -5.8760 -4.6764 -4.6764 3.6062 3.6062 3.8526 3.8526 4.3388 4.3388 13.9944 13.9944 14.2222 14.2222 17.2695 17.2695 17.5153 17.5153 k = 0.3630 0.3630-0.0000 ( 1155 PWs) bands (ev): -21.8572 -21.8572 -14.6428 -14.6428 -6.0675 -6.0675 -5.8494 -5.8494 -4.6808 -4.6808 3.5941 3.5941 3.8604 3.8604 4.3340 4.3340 14.0287 14.0287 14.2520 14.2520 17.3001 17.3001 17.5672 17.5672 k = 0.3562 0.3562-0.0000 ( 1155 PWs) bands (ev): -21.8644 -21.8644 -14.6478 -14.6478 -6.0469 -6.0469 -5.8220 -5.8220 -4.6854 -4.6854 3.5826 3.5826 3.8686 3.8686 4.3292 4.3292 14.0548 14.0548 14.2893 14.2893 17.3320 17.3320 17.6205 17.6205 k = 0.3493 0.3493-0.0000 ( 1155 PWs) bands (ev): -21.8718 -21.8718 -14.6527 -14.6527 -6.0257 -6.0257 -5.7938 -5.7938 -4.6902 -4.6902 3.5718 3.5718 3.8771 3.8771 4.3247 4.3247 14.0730 14.0730 14.3332 14.3332 17.3652 17.3652 17.6749 17.6749 k = 0.3425 0.3425-0.0000 ( 1155 PWs) bands (ev): -21.8795 -21.8795 -14.6575 -14.6575 -6.0039 -6.0039 -5.7651 -5.7651 -4.6952 -4.6952 3.5618 3.5618 3.8860 3.8860 4.3203 4.3203 14.0845 14.0845 14.3819 14.3819 17.3997 17.3997 17.5551 17.5551 k = 0.3356 0.3356-0.0000 ( 1155 PWs) bands (ev): -21.8874 -21.8874 -14.6622 -14.6622 -5.9816 -5.9816 -5.7359 -5.7359 -4.7004 -4.7004 3.5527 3.5527 3.8953 3.8953 4.3161 4.3161 14.0906 14.0906 14.4333 14.4333 17.4078 17.4078 17.4356 17.4356 k = 0.3288 0.3288-0.0000 ( 1155 PWs) bands (ev): -21.8956 -21.8956 -14.6667 -14.6667 -5.9589 -5.9589 -5.7063 -5.7063 -4.7057 -4.7057 3.5447 3.5447 3.9048 3.9048 4.3121 4.3121 14.0924 14.0924 14.4854 14.4854 17.2617 17.2617 17.4723 17.4723 k = 0.3219 0.3219-0.0000 ( 1155 PWs) bands (ev): -21.9040 -21.9040 -14.6710 -14.6710 -5.9357 -5.9357 -5.6765 -5.6765 -4.7112 -4.7112 3.5378 3.5378 3.9147 3.9147 4.3084 4.3084 14.0905 14.0905 14.5367 14.5367 17.1162 17.1162 17.5104 17.5104 k = 0.3151 0.3151-0.0000 ( 1155 PWs) bands (ev): -21.9127 -21.9127 -14.6752 -14.6752 -5.9120 -5.9120 -5.6465 -5.6465 -4.7168 -4.7168 3.5321 3.5321 3.9250 3.9250 4.3050 4.3050 14.0855 14.0855 14.5859 14.5859 16.9715 16.9715 17.5495 17.5495 k = 0.3082 0.3082-0.0000 ( 1155 PWs) bands (ev): -21.9215 -21.9215 -14.6791 -14.6791 -5.8880 -5.8880 -5.6165 -5.6165 -4.7226 -4.7226 3.5278 3.5278 3.9355 3.9355 4.3019 4.3019 14.0776 14.0776 14.6316 14.6316 16.8278 16.8278 17.5897 17.5897 k = 0.3014 0.3014-0.0000 ( 1155 PWs) bands (ev): -21.9305 -21.9305 -14.6828 -14.6828 -5.8636 -5.8636 -5.5865 -5.5865 -4.7284 -4.7284 3.5249 3.5249 3.9463 3.9463 4.2991 4.2991 14.0668 14.0668 14.6728 14.6728 16.6851 16.6851 17.6308 17.6308 k = 0.2945 0.2945-0.0000 ( 1163 PWs) bands (ev): -21.9397 -21.9397 -14.6862 -14.6862 -5.8389 -5.8389 -5.5567 -5.5567 -4.7344 -4.7344 3.5235 3.5235 3.9574 3.9574 4.2967 4.2967 14.0534 14.0534 14.7080 14.7080 16.5434 16.5434 17.6729 17.6729 k = 0.2877 0.2877-0.0000 ( 1163 PWs) bands (ev): -21.9491 -21.9491 -14.6894 -14.6894 -5.8139 -5.8139 -5.5271 -5.5271 -4.7405 -4.7405 3.5238 3.5238 3.9688 3.9688 4.2947 4.2947 14.0373 14.0373 14.7361 14.7361 16.4031 16.4031 17.7159 17.7159 k = 0.2808 0.2808-0.0000 ( 1163 PWs) bands (ev): -21.9586 -21.9586 -14.6923 -14.6923 -5.7886 -5.7886 -5.4978 -5.4978 -4.7467 -4.7467 3.5257 3.5257 3.9804 3.9804 4.2930 4.2930 14.0188 14.0188 14.7560 14.7560 16.2640 16.2640 17.7597 17.7597 k = 0.2740 0.2740-0.0000 ( 1165 PWs) bands (ev): -21.9682 -21.9682 -14.6948 -14.6948 -5.7632 -5.7632 -5.4689 -5.4689 -4.7529 -4.7529 3.5293 3.5293 3.9923 3.9923 4.2918 4.2918 13.9977 13.9977 14.7666 14.7666 16.1263 16.1263 17.8042 17.8042 k = 0.2671 0.2671-0.0000 ( 1161 PWs) bands (ev): -21.9780 -21.9780 -14.6971 -14.6971 -5.7375 -5.7375 -5.4404 -5.4404 -4.7592 -4.7592 3.5347 3.5347 4.0044 4.0044 4.2910 4.2910 13.9741 13.9741 14.7671 14.7671 15.9901 15.9901 17.7739 17.7739 k = 0.2603 0.2603-0.0000 ( 1165 PWs) bands (ev): -21.9878 -21.9878 -14.6991 -14.6991 -5.7118 -5.7118 -5.4126 -5.4126 -4.7655 -4.7655 3.5419 3.5419 4.0168 4.0168 4.2905 4.2905 13.9482 13.9482 14.7568 14.7568 15.8555 15.8555 17.7370 17.7370 k = 0.2534 0.2534-0.0000 ( 1165 PWs) bands (ev): -21.9977 -21.9977 -14.7007 -14.7007 -5.6860 -5.6860 -5.3853 -5.3853 -4.7719 -4.7719 3.5509 3.5509 4.0293 4.0293 4.2905 4.2905 13.9200 13.9200 14.7354 14.7354 15.7225 15.7225 17.7132 17.7132 k = 0.2466 0.2466-0.0000 ( 1165 PWs) bands (ev): -22.0076 -22.0076 -14.7021 -14.7021 -5.6602 -5.6602 -5.3586 -5.3586 -4.7782 -4.7782 3.5617 3.5617 4.0421 4.0421 4.2910 4.2910 13.8896 13.8896 14.7030 14.7030 15.5913 15.5913 17.7023 17.7023 k = 0.2397 0.2397-0.0000 ( 1165 PWs) bands (ev): -22.0176 -22.0176 -14.7031 -14.7031 -5.6344 -5.6344 -5.3327 -5.3327 -4.7845 -4.7845 3.5744 3.5744 4.0550 4.0550 4.2918 4.2918 13.8570 13.8570 14.6601 14.6601 15.4619 15.4619 17.7037 17.7037 k = 0.2329 0.2329-0.0000 ( 1165 PWs) bands (ev): -22.0276 -22.0276 -14.7038 -14.7038 -5.6087 -5.6087 -5.3075 -5.3075 -4.7908 -4.7908 3.5890 3.5890 4.0680 4.0680 4.2931 4.2931 13.8224 13.8224 14.6074 14.6074 15.3345 15.3345 17.7168 17.7168 k = 0.2260 0.2260-0.0000 ( 1157 PWs) bands (ev): -22.0376 -22.0376 -14.7042 -14.7042 -5.5832 -5.5832 -5.2831 -5.2831 -4.7970 -4.7970 3.6054 3.6054 4.0812 4.0812 4.2947 4.2947 13.7859 13.7859 14.5459 14.5459 15.2091 15.2091 17.7404 17.7404 k = 0.2192 0.2192-0.0000 ( 1157 PWs) bands (ev): -22.0475 -22.0475 -14.7044 -14.7044 -5.5579 -5.5579 -5.2596 -5.2596 -4.8031 -4.8031 3.6235 3.6235 4.0945 4.0945 4.2968 4.2968 13.7475 13.7475 14.4766 14.4766 15.0859 15.0859 17.7735 17.7735 k = 0.2123 0.2123-0.0000 ( 1151 PWs) bands (ev): -22.0574 -22.0574 -14.7042 -14.7042 -5.5329 -5.5329 -5.2368 -5.2368 -4.8091 -4.8091 3.6434 3.6434 4.1079 4.1079 4.2992 4.2992 13.7074 13.7074 14.4008 14.4008 14.9649 14.9649 17.8148 17.8148 k = 0.2055 0.2055-0.0000 ( 1151 PWs) bands (ev): -22.0673 -22.0673 -14.7038 -14.7038 -5.5082 -5.5082 -5.2149 -5.2149 -4.8151 -4.8151 3.6650 3.6650 4.1214 4.1214 4.3020 4.3020 13.6656 13.6656 14.3196 14.3196 14.8462 14.8462 17.8630 17.8630 k = 0.1986 0.1986-0.0000 ( 1151 PWs) bands (ev): -22.0770 -22.0770 -14.7031 -14.7031 -5.4840 -5.4840 -5.1939 -5.1939 -4.8209 -4.8209 3.6882 3.6882 4.1348 4.1348 4.3052 4.3052 13.6221 13.6221 14.2344 14.2344 14.7300 14.7300 17.9169 17.9169 k = 0.1918 0.1918-0.0000 ( 1147 PWs) bands (ev): -22.0867 -22.0867 -14.7022 -14.7022 -5.4602 -5.4602 -5.1737 -5.1737 -4.8265 -4.8265 3.7129 3.7129 4.1483 4.1483 4.3086 4.3086 13.5770 13.5770 14.1463 14.1463 14.6164 14.6164 17.9754 17.9754 k = 0.1849 0.1849-0.0000 ( 1151 PWs) bands (ev): -22.0962 -22.0962 -14.7010 -14.7010 -5.4371 -5.4371 -5.1544 -5.1544 -4.8319 -4.8319 3.7390 3.7390 4.1617 4.1617 4.3124 4.3124 13.5302 13.5302 14.0564 14.0564 14.5053 14.5053 18.0375 18.0375 k = 0.1781 0.1781-0.0000 ( 1147 PWs) bands (ev): -22.1056 -22.1056 -14.6997 -14.6997 -5.4145 -5.4145 -5.1359 -5.1359 -4.8371 -4.8371 3.7665 3.7665 4.1752 4.1752 4.3165 4.3165 13.4818 13.4818 13.9658 13.9658 14.3970 14.3970 18.1023 18.1023 k = 0.1712 0.1712-0.0000 ( 1147 PWs) bands (ev): -22.1148 -22.1148 -14.6981 -14.6981 -5.3926 -5.3926 -5.1182 -5.1182 -4.8421 -4.8421 3.7952 3.7952 4.1885 4.1885 4.3208 4.3208 13.4313 13.4313 13.8758 13.8758 14.2917 14.2917 18.1689 18.1689 k = 0.1644 0.1644-0.0000 ( 1147 PWs) bands (ev): -22.1238 -22.1238 -14.6964 -14.6964 -5.3715 -5.3715 -5.1013 -5.1013 -4.8469 -4.8469 3.8250 3.8250 4.2017 4.2017 4.3254 4.3254 13.3787 13.3787 13.7873 13.7873 14.1893 14.1893 18.2364 18.2364 k = 0.1575 0.1575-0.0000 ( 1155 PWs) bands (ev): -22.1326 -22.1326 -14.6945 -14.6945 -5.3514 -5.3514 -5.0852 -5.0852 -4.8514 -4.8514 3.8557 3.8557 4.2148 4.2148 4.3301 4.3301 13.3234 13.3234 13.7016 13.7016 14.0899 14.0899 18.3043 18.3043 k = 0.1507 0.1507-0.0000 ( 1159 PWs) bands (ev): -22.1412 -22.1412 -14.6925 -14.6925 -5.3321 -5.3321 -5.0698 -5.0698 -4.8556 -4.8556 3.8871 3.8871 4.2276 4.2276 4.3350 4.3350 13.2651 13.2651 13.6199 13.6199 13.9938 13.9938 18.3719 18.3719 k = 0.1438 0.1438-0.0000 ( 1155 PWs) bands (ev): -22.1496 -22.1496 -14.6904 -14.6904 -5.3138 -5.3138 -5.0549 -5.0549 -4.8595 -4.8595 3.9193 3.9193 4.2402 4.2402 4.3401 4.3401 13.2035 13.2035 13.5431 13.5431 13.9010 13.9010 18.4388 18.4388 k = 0.1370 0.1370-0.0000 ( 1155 PWs) bands (ev): -22.1577 -22.1577 -14.6881 -14.6881 -5.2965 -5.2965 -5.0408 -5.0408 -4.8631 -4.8631 3.9518 3.9518 4.2526 4.2526 4.3454 4.3454 13.1384 13.1384 13.4720 13.4720 13.8116 13.8116 18.5043 18.5043 k = 0.1301 0.1301-0.0000 ( 1163 PWs) bands (ev): -22.1655 -22.1655 -14.6859 -14.6859 -5.2804 -5.2804 -5.0273 -5.0273 -4.8664 -4.8664 3.9846 3.9846 4.2647 4.2647 4.3507 4.3507 13.0701 13.0701 13.4070 13.4070 13.7257 13.7257 18.5682 18.5682 k = 0.1233 0.1233-0.0000 ( 1163 PWs) bands (ev): -22.1731 -22.1731 -14.6835 -14.6835 -5.2653 -5.2653 -5.0143 -5.0143 -4.8694 -4.8694 4.0174 4.0174 4.2765 4.2765 4.3561 4.3561 12.9993 12.9993 13.3478 13.3478 13.6435 13.6435 18.6300 18.6300 k = 0.1164 0.1164-0.0000 ( 1163 PWs) bands (ev): -22.1803 -22.1803 -14.6812 -14.6812 -5.2514 -5.2514 -5.0019 -5.0019 -4.8720 -4.8720 4.0500 4.0500 4.2879 4.2879 4.3615 4.3615 12.9270 12.9270 13.2939 13.2939 13.5650 13.5650 18.6894 18.6894 k = 0.1096 0.1096-0.0000 ( 1163 PWs) bands (ev): -22.1872 -22.1872 -14.6788 -14.6788 -5.2387 -5.2387 -4.9900 -4.9900 -4.8744 -4.8744 4.0823 4.0823 4.2990 4.2990 4.3669 4.3669 12.8543 12.8543 13.2449 13.2449 13.4903 13.4903 18.7462 18.7462 k = 0.1027 0.1027-0.0000 ( 1159 PWs) bands (ev): -22.1937 -22.1937 -14.6765 -14.6765 -5.2271 -5.2271 -4.9786 -4.9786 -4.8764 -4.8764 4.1140 4.1140 4.3096 4.3096 4.3724 4.3724 12.7823 12.7823 13.2000 13.2000 13.4197 13.4197 18.8001 18.8001 k = 0.0959 0.0959-0.0000 ( 1159 PWs) bands (ev): -22.1999 -22.1999 -14.6742 -14.6742 -5.2166 -5.2166 -4.9677 -4.9677 -4.8782 -4.8782 4.1447 4.1447 4.3198 4.3198 4.3778 4.3778 12.7118 12.7118 13.1589 13.1589 13.3530 13.3530 18.8509 18.8509 k = 0.0890 0.0890-0.0000 ( 1167 PWs) bands (ev): -22.2058 -22.2058 -14.6719 -14.6719 -5.2074 -5.2074 -4.9574 -4.9574 -4.8798 -4.8798 4.1744 4.1744 4.3296 4.3296 4.3831 4.3831 12.6436 12.6436 13.1211 13.1211 13.2904 13.2904 18.8985 18.8985 k = 0.0822 0.0822-0.0000 ( 1173 PWs) bands (ev): -22.2112 -22.2112 -14.6698 -14.6698 -5.1991 -5.1991 -4.9477 -4.9477 -4.8811 -4.8811 4.2026 4.2026 4.3390 4.3390 4.3883 4.3883 12.5785 12.5785 13.0865 13.0865 13.2321 13.2321 18.9427 18.9427 k = 0.0753 0.0753-0.0000 ( 1173 PWs) bands (ev): -22.2163 -22.2163 -14.6677 -14.6677 -5.1919 -5.1919 -4.9385 -4.9385 -4.8822 -4.8822 4.2292 4.2292 4.3481 4.3481 4.3933 4.3933 12.5169 12.5169 13.0548 13.0548 13.1781 13.1781 18.9836 18.9836 k = 0.0685 0.0685-0.0000 ( 1175 PWs) bands (ev): -22.2210 -22.2210 -14.6658 -14.6658 -5.1856 -5.1856 -4.9299 -4.9299 -4.8831 -4.8831 4.2537 4.2537 4.3569 4.3569 4.3982 4.3982 12.4592 12.4592 13.0259 13.0259 13.1285 13.1285 19.0209 19.0210 k = 0.0616 0.0616-0.0000 ( 1175 PWs) bands (ev): -22.2252 -22.2252 -14.6640 -14.6640 -5.1801 -5.1801 -4.9219 -4.9219 -4.8839 -4.8839 4.2759 4.2759 4.3656 4.3656 4.4028 4.4028 12.4060 12.4060 12.9998 12.9998 13.0833 13.0833 19.0548 19.0548 k = 0.0548 0.0548-0.0000 ( 1179 PWs) bands (ev): -22.2291 -22.2291 -14.6623 -14.6623 -5.1755 -5.1755 -4.9147 -4.9147 -4.8845 -4.8845 4.2953 4.2953 4.3743 4.3743 4.4071 4.4071 12.3575 12.3575 12.9764 12.9764 13.0427 13.0427 19.0850 19.0850 k = 0.0479 0.0479-0.0000 ( 1177 PWs) bands (ev): -22.2324 -22.2324 -14.6608 -14.6608 -5.1716 -5.1716 -4.9082 -4.9082 -4.8849 -4.8849 4.3118 4.3118 4.3832 4.3832 4.4111 4.4111 12.3140 12.3140 12.9558 12.9558 13.0067 13.0067 19.1117 19.1117 k = 0.0411 0.0411-0.0000 ( 1181 PWs) bands (ev): -22.2354 -22.2354 -14.6595 -14.6595 -5.1683 -5.1683 -4.9025 -4.9025 -4.8853 -4.8853 4.3252 4.3252 4.3921 4.3921 4.4146 4.4146 12.2758 12.2758 12.9379 12.9379 12.9754 12.9754 19.1347 19.1347 k = 0.0342 0.0342-0.0000 ( 1181 PWs) bands (ev): -22.2379 -22.2379 -14.6584 -14.6584 -5.1657 -5.1657 -4.8975 -4.8975 -4.8856 -4.8856 4.3356 4.3356 4.4008 4.4008 4.4178 4.4178 12.2432 12.2432 12.9227 12.9227 12.9488 12.9488 19.1540 19.1540 k = 0.0274 0.0274-0.0000 ( 1185 PWs) bands (ev): -22.2400 -22.2400 -14.6575 -14.6575 -5.1636 -5.1636 -4.8935 -4.8935 -4.8858 -4.8858 4.3434 4.3434 4.4088 4.4088 4.4204 4.4204 12.2162 12.2162 12.9102 12.9102 12.9270 12.9270 19.1696 19.1696 k = 0.0205 0.0205-0.0000 ( 1185 PWs) bands (ev): -22.2416 -22.2416 -14.6567 -14.6567 -5.1620 -5.1620 -4.8903 -4.8903 -4.8859 -4.8859 4.3490 4.3490 4.4157 4.4157 4.4225 4.4225 12.1950 12.1950 12.9005 12.9005 12.9100 12.9100 19.1815 19.1815 k = 0.0137 0.0137-0.0000 ( 1189 PWs) bands (ev): -22.2427 -22.2427 -14.6562 -14.6562 -5.1609 -5.1609 -4.8880 -4.8880 -4.8861 -4.8861 4.3527 4.3527 4.4208 4.4208 4.4240 4.4240 12.1798 12.1798 12.8936 12.8936 12.8978 12.8978 19.1898 19.1926 k = 0.0068 0.0068-0.0000 ( 1189 PWs) bands (ev): -22.2434 -22.2434 -14.6559 -14.6559 -5.1603 -5.1603 -4.8866 -4.8866 -4.8861 -4.8861 4.3548 4.3548 4.4241 4.4241 4.4249 4.4249 12.1707 12.1707 12.8894 12.8894 12.8905 12.8905 19.1947 19.1951 k = 0.0000 0.0000 0.0000 ( 1189 PWs) bands (ev): -22.2437 -22.2437 -14.6558 -14.6558 -5.1601 -5.1601 -4.8861 -4.8861 -4.8861 -4.8861 4.3555 4.3555 4.4252 4.4252 4.4252 4.4252 12.1676 12.1676 12.8880 12.8880 12.8880 12.8880 19.1960 19.1960 k = 0.0000 0.0000 0.0000 ( 1189 PWs) bands (ev): -22.2437 -22.2437 -14.6558 -14.6558 -5.1601 -5.1601 -4.8861 -4.8861 -4.8861 -4.8861 4.3555 4.3555 4.4252 4.4252 4.4252 4.4252 12.1676 12.1676 12.8880 12.8880 12.8880 12.8880 19.1960 19.1960 k = 0.0056 0.0056 0.0056 ( 1189 PWs) bands (ev): -22.2434 -22.2434 -14.6559 -14.6559 -5.1603 -5.1603 -4.8865 -4.8865 -4.8862 -4.8862 4.3548 4.3548 4.4241 4.4241 4.4248 4.4248 12.1707 12.1707 12.8900 12.8900 12.8900 12.8900 19.1946 19.1952 k = 0.0112 0.0112 0.0112 ( 1189 PWs) bands (ev): -22.2427 -22.2427 -14.6562 -14.6562 -5.1609 -5.1609 -4.8876 -4.8876 -4.8864 -4.8864 4.3526 4.3526 4.4210 4.4210 4.4238 4.4238 12.1799 12.1799 12.8957 12.8957 12.8958 12.8958 19.1917 19.1924 k = 0.0169 0.0169 0.0169 ( 1189 PWs) bands (ev): -22.2416 -22.2416 -14.6567 -14.6567 -5.1620 -5.1620 -4.8895 -4.8895 -4.8868 -4.8868 4.3490 4.3490 4.4159 4.4159 4.4220 4.4220 12.1953 12.1953 12.9053 12.9053 12.9054 12.9054 19.1827 19.1828 k = 0.0225 0.0225 0.0225 ( 1177 PWs) bands (ev): -22.2399 -22.2399 -14.6574 -14.6574 -5.1636 -5.1636 -4.8921 -4.8921 -4.8873 -4.8873 4.3436 4.3436 4.4092 4.4092 4.4196 4.4196 12.2166 12.2166 12.9188 12.9188 12.9190 12.9190 19.1725 19.1725 k = 0.0281 0.0281 0.0281 ( 1177 PWs) bands (ev): -22.2379 -22.2379 -14.6584 -14.6584 -5.1656 -5.1656 -4.8955 -4.8955 -4.8879 -4.8879 4.3361 4.3361 4.4013 4.4013 4.4164 4.4164 12.2439 12.2439 12.9360 12.9360 12.9363 12.9363 19.1592 19.1592 k = 0.0337 0.0337 0.0337 ( 1180 PWs) bands (ev): -22.2353 -22.2353 -14.6595 -14.6595 -5.1681 -5.1681 -4.8996 -4.8996 -4.8888 -4.8888 4.3263 4.3263 4.3925 4.3925 4.4126 4.4126 12.2769 12.2769 12.9570 12.9570 12.9574 12.9574 19.1430 19.1430 k = 0.0393 0.0393 0.0393 ( 1180 PWs) bands (ev): -22.2323 -22.2323 -14.6608 -14.6608 -5.1712 -5.1712 -4.9044 -4.9044 -4.8898 -4.8898 4.3139 4.3139 4.3834 4.3834 4.4081 4.4081 12.3155 12.3155 12.9817 12.9817 12.9823 12.9823 19.1238 19.1238 k = 0.0449 0.0449 0.0449 ( 1180 PWs) bands (ev): -22.2289 -22.2289 -14.6623 -14.6623 -5.1747 -5.1747 -4.9099 -4.9099 -4.8910 -4.8910 4.2989 4.2989 4.3743 4.3743 4.4029 4.4029 12.3595 12.3595 13.0101 13.0101 13.0109 13.0109 19.1017 19.1017 k = 0.0506 0.0506 0.0506 ( 1180 PWs) bands (ev): -22.2250 -22.2250 -14.6640 -14.6640 -5.1789 -5.1789 -4.9161 -4.9161 -4.8924 -4.8924 4.2813 4.2813 4.3652 4.3652 4.3970 4.3970 12.4088 12.4088 13.0421 13.0421 13.0431 13.0431 19.0766 19.0766 k = 0.0562 0.0562 0.0562 ( 1180 PWs) bands (ev): -22.2207 -22.2207 -14.6657 -14.6657 -5.1836 -5.1836 -4.9230 -4.9230 -4.8940 -4.8940 4.2614 4.2614 4.3562 4.3562 4.3905 4.3905 12.4630 12.4630 13.0778 13.0778 13.0790 13.0790 19.0486 19.0486 k = 0.0618 0.0618 0.0618 ( 1177 PWs) bands (ev): -22.2160 -22.2160 -14.6676 -14.6676 -5.1889 -5.1889 -4.9305 -4.9305 -4.8958 -4.8958 4.2396 4.2396 4.3470 4.3470 4.3833 4.3833 12.5219 12.5219 13.1169 13.1169 13.1184 13.1184 19.0186 19.0236 k = 0.0674 0.0674 0.0674 ( 1183 PWs) bands (ev): -22.2108 -22.2108 -14.6696 -14.6696 -5.1948 -5.1948 -4.9388 -4.9388 -4.8980 -4.8980 4.2162 4.2162 4.3377 4.3377 4.3754 4.3754 12.5854 12.5854 13.1595 13.1595 13.1612 13.1612 18.9841 18.9895 k = 0.0730 0.0730 0.0730 ( 1183 PWs) bands (ev): -22.2053 -22.2053 -14.6716 -14.6716 -5.2013 -5.2013 -4.9476 -4.9476 -4.9005 -4.9005 4.1917 4.1917 4.3280 4.3280 4.3670 4.3670 12.6530 12.6530 13.2055 13.2055 13.2075 13.2075 18.9472 18.9524 k = 0.0787 0.0787 0.0787 ( 1171 PWs) bands (ev): -22.1993 -22.1993 -14.6736 -14.6736 -5.2085 -5.2085 -4.9570 -4.9570 -4.9032 -4.9032 4.1663 4.1663 4.3180 4.3180 4.3579 4.3579 12.7247 12.7247 13.2549 13.2549 13.2572 13.2572 18.9079 18.9079 k = 0.0843 0.0843 0.0843 ( 1168 PWs) bands (ev): -22.1930 -22.1930 -14.6757 -14.6757 -5.2162 -5.2162 -4.9670 -4.9670 -4.9065 -4.9065 4.1404 4.1404 4.3077 4.3077 4.3483 4.3483 12.8000 12.8000 13.3075 13.3075 13.3101 13.3101 18.8658 18.8658 k = 0.0899 0.0899 0.0899 ( 1168 PWs) bands (ev): -22.1863 -22.1863 -14.6778 -14.6778 -5.2247 -5.2247 -4.9776 -4.9776 -4.9102 -4.9102 4.1142 4.1142 4.2968 4.2968 4.3380 4.3380 12.8787 12.8787 13.3632 13.3632 13.3662 13.3662 18.8209 18.8209 k = 0.0955 0.0955 0.0955 ( 1162 PWs) bands (ev): -22.1792 -22.1792 -14.6799 -14.6799 -5.2337 -5.2337 -4.9887 -4.9887 -4.9144 -4.9144 4.0881 4.0881 4.2854 4.2854 4.3271 4.3271 12.9607 12.9607 13.4221 13.4221 13.4254 13.4254 18.7735 18.7735 k = 0.1011 0.1011 0.1011 ( 1162 PWs) bands (ev): -22.1717 -22.1717 -14.6819 -14.6819 -5.2433 -5.2433 -5.0003 -5.0003 -4.9193 -4.9193 4.0623 4.0623 4.2736 4.2736 4.3156 4.3156 13.0455 13.0455 13.4839 13.4839 13.4876 13.4876 18.7235 18.7235 k = 0.1067 0.1067 0.1067 ( 1162 PWs) bands (ev): -22.1640 -22.1640 -14.6839 -14.6839 -5.2536 -5.2536 -5.0125 -5.0125 -4.9248 -4.9248 4.0370 4.0370 4.2613 4.2613 4.3036 4.3036 13.1329 13.1329 13.5486 13.5486 13.5528 13.5528 18.6711 18.6711 k = 0.1124 0.1124 0.1124 ( 1162 PWs) bands (ev): -22.1559 -22.1559 -14.6857 -14.6857 -5.2644 -5.2644 -5.0251 -5.0251 -4.9310 -4.9310 4.0125 4.0125 4.2484 4.2484 4.2910 4.2910 13.2227 13.2227 13.6162 13.6162 13.6207 13.6207 18.6165 18.6165 k = 0.1180 0.1180 0.1180 ( 1162 PWs) bands (ev): -22.1475 -22.1475 -14.6874 -14.6874 -5.2758 -5.2758 -5.0381 -5.0381 -4.9379 -4.9379 3.9889 3.9889 4.2351 4.2351 4.2778 4.2778 13.3146 13.3146 13.6864 13.6864 13.6914 13.6914 18.5596 18.5596 k = 0.1236 0.1236 0.1236 ( 1168 PWs) bands (ev): -22.1388 -22.1388 -14.6890 -14.6890 -5.2877 -5.2877 -5.0515 -5.0515 -4.9458 -4.9458 3.9664 3.9664 4.2212 4.2212 4.2641 4.2641 13.4084 13.4084 13.7593 13.7593 13.7647 13.7647 18.5007 18.5007 k = 0.1292 0.1292 0.1292 ( 1168 PWs) bands (ev): -22.1299 -22.1299 -14.6904 -14.6904 -5.3001 -5.3001 -5.0654 -5.0654 -4.9544 -4.9544 3.9452 3.9452 4.2069 4.2069 4.2499 4.2499 13.5037 13.5037 13.8348 13.8348 13.8406 13.8406 18.4399 18.4399 k = 0.1348 0.1348 0.1348 ( 1159 PWs) bands (ev): -22.1206 -22.1206 -14.6916 -14.6916 -5.3130 -5.3130 -5.0795 -5.0795 -4.9639 -4.9639 3.9254 3.9254 4.1920 4.1920 4.2351 4.2351 13.6003 13.6003 13.9127 13.9127 13.9190 13.9190 18.3776 18.3776 k = 0.1404 0.1404 0.1404 ( 1159 PWs) bands (ev): -22.1111 -22.1111 -14.6926 -14.6926 -5.3263 -5.3263 -5.0940 -5.0940 -4.9743 -4.9743 3.9071 3.9071 4.1767 4.1767 4.2198 4.2198 13.6979 13.6979 13.9929 13.9929 13.9996 13.9996 18.3135 18.3135 k = 0.1461 0.1461 0.1461 ( 1159 PWs) bands (ev): -22.1014 -22.1014 -14.6933 -14.6933 -5.3401 -5.3401 -5.1089 -5.1089 -4.9857 -4.9857 3.8905 3.8905 4.1609 4.1609 4.2040 4.2040 13.7963 13.7963 14.0753 14.0753 14.0826 14.0826 18.2480 18.2480 k = 0.1517 0.1517 0.1517 ( 1165 PWs) bands (ev): -22.0915 -22.0915 -14.6938 -14.6938 -5.3543 -5.3543 -5.1240 -5.1240 -4.9982 -4.9982 3.8754 3.8754 4.1445 4.1445 4.1876 4.1876 13.8952 13.8952 14.1599 14.1599 14.1676 14.1676 18.1813 18.1813 k = 0.1573 0.1573 0.1573 ( 1165 PWs) bands (ev): -22.0814 -22.0814 -14.6940 -14.6940 -5.3689 -5.3689 -5.1393 -5.1393 -5.0115 -5.0115 3.8622 3.8622 4.1277 4.1277 4.1707 4.1707 13.9942 13.9942 14.2465 14.2465 14.2547 14.2547 18.1136 18.1136 k = 0.1629 0.1629 0.1629 ( 1165 PWs) bands (ev): -22.0710 -22.0710 -14.6939 -14.6939 -5.3837 -5.3837 -5.1548 -5.1548 -5.0259 -5.0259 3.8506 3.8506 4.1104 4.1104 4.1534 4.1534 14.0930 14.0930 14.3350 14.3350 14.3437 14.3437 18.0451 18.0451 k = 0.1685 0.1685 0.1685 ( 1165 PWs) bands (ev): -22.0605 -22.0605 -14.6936 -14.6936 -5.3989 -5.3989 -5.1706 -5.1706 -5.0412 -5.0412 3.8407 3.8407 4.0927 4.0927 4.1355 4.1355 14.1914 14.1914 14.4254 14.4254 14.4346 14.4346 17.9759 17.9759 k = 0.1742 0.1742 0.1742 ( 1165 PWs) bands (ev): -22.0499 -22.0499 -14.6928 -14.6928 -5.4144 -5.4144 -5.1864 -5.1864 -5.0575 -5.0575 3.8326 3.8326 4.0745 4.0745 4.1171 4.1171 14.2888 14.2888 14.5175 14.5175 14.5272 14.5272 17.9063 17.9063 k = 0.1798 0.1798 0.1798 ( 1165 PWs) bands (ev): -22.0391 -22.0391 -14.6918 -14.6918 -5.4301 -5.4301 -5.2025 -5.2025 -5.0747 -5.0747 3.8260 3.8260 4.0558 4.0558 4.0983 4.0983 14.3850 14.3850 14.6113 14.6113 14.6215 14.6215 17.8363 17.8363 k = 0.1854 0.1854 0.1854 ( 1165 PWs) bands (ev): -22.0282 -22.0282 -14.6904 -14.6904 -5.4461 -5.4461 -5.2186 -5.2186 -5.0928 -5.0928 3.8210 3.8210 4.0367 4.0367 4.0789 4.0789 14.4793 14.4793 14.7066 14.7066 14.7173 14.7173 17.7663 17.7663 k = 0.1910 0.1910 0.1910 ( 1171 PWs) bands (ev): -22.0172 -22.0172 -14.6887 -14.6887 -5.4623 -5.4623 -5.2347 -5.2347 -5.1118 -5.1118 3.8174 3.8174 4.0172 4.0172 4.0591 4.0591 14.5714 14.5714 14.8033 14.8033 14.8145 14.8145 17.6964 17.6964 k = 0.1966 0.1966 0.1966 ( 1171 PWs) bands (ev): -22.0061 -22.0061 -14.6867 -14.6867 -5.4786 -5.4786 -5.2510 -5.2510 -5.1315 -5.1315 3.8152 3.8152 3.9973 3.9973 4.0388 4.0388 14.6607 14.6607 14.9013 14.9013 14.9131 14.9131 17.6267 17.6267 k = 0.2022 0.2022 0.2022 ( 1177 PWs) bands (ev): -21.9949 -21.9949 -14.6843 -14.6843 -5.4952 -5.4952 -5.2673 -5.2673 -5.1520 -5.1520 3.8141 3.8141 3.9770 3.9770 4.0181 4.0181 14.7466 14.7466 15.0006 15.0006 15.0130 15.0130 17.5570 17.5570 k = 0.2079 0.2079 0.2079 ( 1165 PWs) bands (ev): -21.9837 -21.9837 -14.6815 -14.6815 -5.5118 -5.5118 -5.2834 -5.2834 -5.1730 -5.1730 3.8141 3.8141 3.9564 3.9564 3.9969 3.9969 14.8284 14.8284 15.1011 15.1011 15.1140 15.1140 17.4883 17.4883 k = 0.2135 0.2135 0.2135 ( 1159 PWs) bands (ev): -21.9724 -21.9724 -14.6783 -14.6783 -5.5285 -5.5285 -5.2996 -5.2996 -5.1946 -5.1946 3.8148 3.8148 3.9356 3.9356 3.9753 3.9753 14.9054 14.9054 15.2026 15.2026 15.2159 15.2159 17.4203 17.4203 k = 0.2191 0.2191 0.2191 ( 1159 PWs) bands (ev): -21.9611 -21.9611 -14.6749 -14.6749 -5.5453 -5.5453 -5.3158 -5.3158 -5.2167 -5.2167 3.8159 3.8159 3.9146 3.9146 3.9533 3.9533 14.9769 14.9769 15.3049 15.3049 15.3188 15.3188 17.3532 17.3532 k = 0.2247 0.2247 0.2247 ( 1159 PWs) bands (ev): -21.9498 -21.9498 -14.6711 -14.6711 -5.5623 -5.5623 -5.3318 -5.3318 -5.2392 -5.2392 3.8169 3.8169 3.8940 3.8940 3.9308 3.9308 15.0421 15.0421 15.4080 15.4080 15.4224 15.4224 17.2874 17.2874 k = 0.2303 0.2303 0.2303 ( 1159 PWs) bands (ev): -21.9385 -21.9385 -14.6669 -14.6669 -5.5792 -5.5792 -5.3478 -5.3478 -5.2619 -5.2619 3.8169 3.8169 3.8743 3.8743 3.9079 3.9079 15.1003 15.1003 15.5117 15.5117 15.5266 15.5266 17.2230 17.2230 k = 0.2360 0.2360 0.2360 ( 1159 PWs) bands (ev): -21.9272 -21.9272 -14.6625 -14.6625 -5.5962 -5.5962 -5.3637 -5.3637 -5.2849 -5.2849 3.8136 3.8136 3.8579 3.8579 3.8847 3.8847 15.1511 15.1511 15.6158 15.6158 15.6312 15.6312 17.1602 17.1602 k = 0.2416 0.2416 0.2416 ( 1165 PWs) bands (ev): -21.9159 -21.9159 -14.6577 -14.6577 -5.6133 -5.6133 -5.3794 -5.3794 -5.3080 -5.3080 3.8031 3.8031 3.8481 3.8481 3.8611 3.8611 15.1939 15.1939 15.7200 15.7200 15.7359 15.7359 17.0994 17.0994 k = 0.2472 0.2472 0.2472 ( 1166 PWs) bands (ev): -21.9047 -21.9047 -14.6527 -14.6527 -5.6303 -5.6303 -5.3949 -5.3949 -5.3310 -5.3310 3.7856 3.7856 3.8371 3.8371 3.8449 3.8449 15.2286 15.2286 15.8241 15.8241 15.8403 15.8403 17.0410 17.0410 k = 0.2528 0.2528 0.2528 ( 1166 PWs) bands (ev): -21.8935 -21.8935 -14.6473 -14.6473 -5.6472 -5.6472 -5.4103 -5.4103 -5.3540 -5.3540 3.7645 3.7645 3.8128 3.8128 3.8445 3.8445 15.2552 15.2552 15.9275 15.9275 15.9439 15.9439 16.9854 16.9854 k = 0.2584 0.2584 0.2584 ( 1166 PWs) bands (ev): -21.8824 -21.8824 -14.6418 -14.6418 -5.6641 -5.6641 -5.4255 -5.4255 -5.3767 -5.3767 3.7417 3.7417 3.7883 3.7883 3.8448 3.8448 15.2741 15.2741 16.0293 16.0293 16.0459 16.0459 16.9336 16.9336 k = 0.2640 0.2640 0.2640 ( 1163 PWs) bands (ev): -21.8714 -21.8714 -14.6359 -14.6359 -5.6810 -5.6810 -5.4404 -5.4404 -5.3992 -5.3992 3.7181 3.7181 3.7634 3.7634 3.8449 3.8449 15.2859 15.2859 16.1282 16.1282 16.1447 16.1447 16.8870 16.8870 k = 0.2697 0.2697 0.2697 ( 1157 PWs) bands (ev): -21.8605 -21.8605 -14.6299 -14.6299 -5.6977 -5.6977 -5.4551 -5.4551 -5.4213 -5.4213 3.6939 3.6939 3.7384 3.7384 3.8443 3.8443 15.2914 15.2914 16.2216 16.2216 16.2376 16.2376 16.8482 16.8482 k = 0.2753 0.2753 0.2753 ( 1157 PWs) bands (ev): -21.8497 -21.8497 -14.6236 -14.6236 -5.7143 -5.7143 -5.4695 -5.4695 -5.4429 -5.4429 3.6693 3.6693 3.7131 3.7131 3.8426 3.8426 15.2916 15.2916 16.3048 16.3048 16.3195 16.3195 16.8218 16.8218 k = 0.2809 0.2809 0.2809 ( 1157 PWs) bands (ev): -21.8390 -21.8390 -14.6172 -14.6172 -5.7307 -5.7307 -5.4837 -5.4837 -5.4640 -5.4640 3.6444 3.6444 3.6876 3.6876 3.8397 3.8397 15.2875 15.2875 16.3698 16.3698 16.3822 16.3822 16.8160 16.8160 k = 0.2865 0.2865 0.2865 ( 1157 PWs) bands (ev): -21.8285 -21.8285 -14.6106 -14.6106 -5.7469 -5.7469 -5.4976 -5.4976 -5.4845 -5.4845 3.6193 3.6193 3.6619 3.6619 3.8352 3.8352 15.2802 15.2802 16.4075 16.4075 16.4170 16.4170 16.8396 16.8396 k = 0.2921 0.2921 0.2921 ( 1157 PWs) bands (ev): -21.8181 -21.8181 -14.6039 -14.6039 -5.7629 -5.7629 -5.5112 -5.5112 -5.5044 -5.5044 3.5941 3.5941 3.6362 3.6362 3.8291 3.8291 15.2707 15.2707 16.4160 16.4160 16.4233 16.4233 16.8948 16.8948 k = 0.2978 0.2978 0.2978 ( 1157 PWs) bands (ev): -21.8078 -21.8078 -14.5971 -14.5971 -5.7786 -5.7786 -5.5246 -5.5246 -5.5236 -5.5236 3.5687 3.5687 3.6104 3.6104 3.8213 3.8213 15.2599 15.2599 16.4032 16.4032 16.4093 16.4093 16.9736 16.9736 k = 0.3034 0.3034 0.3034 ( 1157 PWs) bands (ev): -21.7977 -21.7977 -14.5903 -14.5903 -5.7940 -5.7940 -5.5421 -5.5421 -5.5376 -5.5376 3.5432 3.5432 3.5845 3.5845 3.8115 3.8115 15.2488 15.2488 16.3783 16.3783 16.3839 16.3839 17.0668 17.0668 k = 0.3090 0.3090 0.3090 ( 1154 PWs) bands (ev): -21.7878 -21.7878 -14.5833 -14.5833 -5.8090 -5.8090 -5.5597 -5.5597 -5.5502 -5.5502 3.5178 3.5178 3.5586 3.5586 3.7998 3.7998 15.2382 15.2382 16.3474 16.3474 16.3529 16.3529 17.1684 17.1684 k = 0.3146 0.3146 0.3146 ( 1154 PWs) bands (ev): -21.7781 -21.7781 -14.5764 -14.5764 -5.8237 -5.8237 -5.5766 -5.5766 -5.5626 -5.5626 3.4923 3.4923 3.5328 3.5328 3.7860 3.7860 15.2286 15.2286 16.3137 16.3137 16.3193 16.3193 17.2750 17.2750 k = 0.3202 0.3202 0.3202 ( 1160 PWs) bands (ev): -21.7685 -21.7685 -14.5694 -14.5694 -5.8379 -5.8379 -5.5928 -5.5928 -5.5746 -5.5746 3.4670 3.4670 3.5071 3.5071 3.7701 3.7701 15.2205 15.2205 16.2789 16.2789 16.2847 16.2847 17.3848 17.3848 k = 0.3258 0.3258 0.3258 ( 1160 PWs) bands (ev): -21.7592 -21.7592 -14.5625 -14.5625 -5.8516 -5.8516 -5.6081 -5.6081 -5.5863 -5.5863 3.4417 3.4417 3.4815 3.4815 3.7522 3.7522 15.2145 15.2145 16.2441 16.2441 16.2501 16.2501 17.4970 17.4970 k = 0.3315 0.3315 0.3315 ( 1160 PWs) bands (ev): -21.7500 -21.7500 -14.5556 -14.5556 -5.8647 -5.8647 -5.6225 -5.6225 -5.5976 -5.5976 3.4167 3.4167 3.4561 3.4561 3.7323 3.7323 15.2108 15.2108 16.2098 16.2098 16.2161 16.2161 17.6110 17.6110 k = 0.3371 0.3371 0.3371 ( 1154 PWs) bands (ev): -21.7411 -21.7411 -14.5488 -14.5488 -5.8773 -5.8773 -5.6362 -5.6362 -5.6085 -5.6085 3.3918 3.3918 3.4309 3.4309 3.7104 3.7104 15.2096 15.2096 16.1764 16.1764 16.1829 16.1829 17.7264 17.7264 k = 0.3427 0.3427 0.3427 ( 1142 PWs) bands (ev): -21.7324 -21.7324 -14.5420 -14.5420 -5.8893 -5.8893 -5.6490 -5.6490 -5.6190 -5.6190 3.3673 3.3673 3.4060 3.4060 3.6865 3.6865 15.2115 15.2115 16.1441 16.1441 16.1508 16.1508 17.8430 17.8430 k = 0.3483 0.3483 0.3483 ( 1142 PWs) bands (ev): -21.7239 -21.7239 -14.5354 -14.5354 -5.9007 -5.9007 -5.6610 -5.6610 -5.6292 -5.6292 3.3430 3.3430 3.3814 3.3814 3.6608 3.6608 15.2161 15.2161 16.1129 16.1129 16.1199 16.1199 17.9604 17.9604 k = 0.3539 0.3539 0.3539 ( 1142 PWs) bands (ev): -21.7157 -21.7157 -14.5289 -14.5289 -5.9114 -5.9114 -5.6723 -5.6723 -5.6390 -5.6390 3.3191 3.3191 3.3572 3.3572 3.6335 3.6335 15.2237 15.2237 16.0830 16.0830 16.0902 16.0902 18.0787 18.0787 k = 0.3596 0.3596 0.3596 ( 1136 PWs) bands (ev): -21.7077 -21.7077 -14.5226 -14.5226 -5.9215 -5.9215 -5.6827 -5.6827 -5.6484 -5.6484 3.2955 3.2955 3.3333 3.3333 3.6046 3.6046 15.2341 15.2341 16.0544 16.0544 16.0619 16.0619 18.1980 18.1980 k = 0.3652 0.3652 0.3652 ( 1136 PWs) bands (ev): -21.7000 -21.7000 -14.5165 -14.5165 -5.9310 -5.9310 -5.6924 -5.6924 -5.6575 -5.6575 3.2724 3.2724 3.3100 3.3100 3.5742 3.5742 15.2473 15.2473 16.0271 16.0271 16.0348 16.0348 18.3179 18.3179 k = 0.3708 0.3708 0.3708 ( 1136 PWs) bands (ev): -21.6926 -21.6926 -14.5105 -14.5105 -5.9398 -5.9398 -5.7013 -5.7013 -5.6662 -5.6662 3.2498 3.2498 3.2871 3.2871 3.5427 3.5427 15.2632 15.2632 16.0012 16.0012 16.0092 16.0092 18.4385 18.4385 k = 0.3764 0.3764 0.3764 ( 1136 PWs) bands (ev): -21.6854 -21.6854 -14.5047 -14.5047 -5.9480 -5.9480 -5.7095 -5.7095 -5.6745 -5.6745 3.2278 3.2278 3.2648 3.2648 3.5101 3.5101 15.2816 15.2816 15.9767 15.9767 15.9848 15.9848 18.5597 18.5597 k = 0.3820 0.3820 0.3820 ( 1136 PWs) bands (ev): -21.6784 -21.6784 -14.4992 -14.4992 -5.9556 -5.9556 -5.7169 -5.7169 -5.6825 -5.6825 3.2063 3.2063 3.2431 3.2431 3.4768 3.4768 15.3023 15.3023 15.9535 15.9535 15.9618 15.9618 18.6816 18.6816 k = 0.3876 0.3876 0.3876 ( 1130 PWs) bands (ev): -21.6718 -21.6718 -14.4938 -14.4938 -5.9625 -5.9625 -5.7236 -5.7236 -5.6900 -5.6900 3.1855 3.1855 3.2221 3.2221 3.4429 3.4429 15.3250 15.3250 15.9316 15.9316 15.9401 15.9401 18.8042 18.8042 k = 0.3933 0.3933 0.3933 ( 1130 PWs) bands (ev): -21.6654 -21.6654 -14.4887 -14.4887 -5.9688 -5.9688 -5.7297 -5.7297 -5.6972 -5.6972 3.1653 3.1653 3.2018 3.2018 3.4086 3.4086 15.3495 15.3495 15.9110 15.9110 15.9198 15.9198 18.9273 18.9273 k = 0.3989 0.3989 0.3989 ( 1127 PWs) bands (ev): -21.6594 -21.6594 -14.4839 -14.4839 -5.9746 -5.9746 -5.7351 -5.7351 -5.7040 -5.7040 3.1458 3.1458 3.1822 3.1822 3.3742 3.3742 15.3755 15.3755 15.8917 15.8917 15.9006 15.9006 19.0510 19.0510 k = 0.4045 0.4045 0.4045 ( 1127 PWs) bands (ev): -21.6536 -21.6536 -14.4793 -14.4793 -5.9799 -5.9799 -5.7399 -5.7399 -5.7104 -5.7104 3.1271 3.1271 3.1633 3.1633 3.3400 3.3400 15.4026 15.4026 15.8736 15.8736 15.8827 15.8827 19.1752 19.1752 k = 0.4101 0.4101 0.4101 ( 1130 PWs) bands (ev): -21.6481 -21.6481 -14.4750 -14.4750 -5.9847 -5.9847 -5.7441 -5.7441 -5.7164 -5.7164 3.1092 3.1092 3.1454 3.1454 3.3061 3.3061 15.4305 15.4305 15.8568 15.8568 15.8661 15.8661 19.3000 19.3000 k = 0.4157 0.4157 0.4157 ( 1124 PWs) bands (ev): -21.6430 -21.6430 -14.4709 -14.4709 -5.9890 -5.9890 -5.7478 -5.7478 -5.7220 -5.7220 3.0921 3.0921 3.1283 3.1283 3.2729 3.2729 15.4590 15.4590 15.8411 15.8411 15.8506 15.8506 19.4252 19.4252 k = 0.4213 0.4213 0.4213 ( 1127 PWs) bands (ev): -21.6381 -21.6381 -14.4670 -14.4670 -5.9929 -5.9929 -5.7509 -5.7509 -5.7273 -5.7273 3.0758 3.0758 3.1121 3.1121 3.2406 3.2406 15.4876 15.4876 15.8267 15.8267 15.8363 15.8363 19.5507 19.5507 k = 0.4270 0.4270 0.4270 ( 1127 PWs) bands (ev): -21.6336 -21.6336 -14.4635 -14.4635 -5.9964 -5.9964 -5.7535 -5.7535 -5.7322 -5.7322 3.0604 3.0604 3.0968 3.0968 3.2094 3.2094 15.5161 15.5161 15.8133 15.8133 15.8231 15.8231 19.6766 19.6766 k = 0.4326 0.4326 0.4326 ( 1127 PWs) bands (ev): -21.6294 -21.6294 -14.4602 -14.4602 -5.9995 -5.9995 -5.7557 -5.7557 -5.7367 -5.7367 3.0459 3.0459 3.0825 3.0825 3.1796 3.1796 15.5441 15.5441 15.8011 15.8011 15.8110 15.8110 19.8027 19.8027 k = 0.4382 0.4382 0.4382 ( 1127 PWs) bands (ev): -21.6255 -21.6255 -14.4572 -14.4572 -6.0022 -6.0022 -5.7575 -5.7575 -5.7409 -5.7409 3.0323 3.0323 3.0693 3.0693 3.1514 3.1514 15.5712 15.5712 15.7900 15.7900 15.7999 15.7999 19.9289 19.9289 k = 0.4438 0.4438 0.4438 ( 1127 PWs) bands (ev): -21.6219 -21.6219 -14.4544 -14.4544 -6.0047 -6.0047 -5.7589 -5.7589 -5.7447 -5.7447 3.0197 3.0197 3.0571 3.0571 3.1251 3.1251 15.5972 15.5972 15.7800 15.7800 15.7900 15.7900 20.0550 20.0550 k = 0.4494 0.4494 0.4494 ( 1127 PWs) bands (ev): -21.6187 -21.6187 -14.4520 -14.4520 -6.0068 -6.0068 -5.7600 -5.7600 -5.7481 -5.7481 3.0079 3.0079 3.0459 3.0459 3.1008 3.1008 15.6217 15.6217 15.7710 15.7710 15.7810 15.7810 20.1807 20.1808 k = 0.4551 0.4551 0.4551 ( 1127 PWs) bands (ev): -21.6158 -21.6158 -14.4497 -14.4497 -6.0087 -6.0087 -5.7609 -5.7609 -5.7512 -5.7512 2.9971 2.9971 3.0359 3.0359 3.0789 3.0789 15.6444 15.6444 15.7631 15.7631 15.7731 15.7731 20.3059 20.3059 k = 0.4607 0.4607 0.4607 ( 1127 PWs) bands (ev): -21.6132 -21.6132 -14.4478 -14.4478 -6.0103 -6.0103 -5.7615 -5.7615 -5.7539 -5.7539 2.9872 2.9872 3.0270 3.0270 3.0593 3.0593 15.6651 15.6651 15.7562 15.7562 15.7661 15.7661 20.4298 20.4298 k = 0.4663 0.4663 0.4663 ( 1118 PWs) bands (ev): -21.6109 -21.6109 -14.4461 -14.4461 -6.0116 -6.0116 -5.7619 -5.7619 -5.7562 -5.7562 2.9782 2.9782 3.0192 3.0192 3.0425 3.0425 15.6834 15.6834 15.7504 15.7504 15.7601 15.7601 20.5519 20.5519 k = 0.4719 0.4719 0.4719 ( 1112 PWs) bands (ev): -21.6090 -21.6090 -14.4446 -14.4446 -6.0127 -6.0127 -5.7622 -5.7622 -5.7581 -5.7581 2.9702 2.9702 3.0126 3.0126 3.0283 3.0283 15.6991 15.6991 15.7457 15.7457 15.7551 15.7551 20.6708 20.6708 k = 0.4775 0.4775 0.4775 ( 1100 PWs) bands (ev): -21.6075 -21.6075 -14.4435 -14.4435 -6.0136 -6.0136 -5.7624 -5.7624 -5.7597 -5.7597 2.9633 2.9633 3.0072 3.0072 3.0170 3.0170 15.7118 15.7118 15.7423 15.7423 15.7510 15.7510 20.7844 20.7844 k = 0.4831 0.4831 0.4831 ( 1088 PWs) bands (ev): -21.6062 -21.6062 -14.4425 -14.4425 -6.0143 -6.0143 -5.7624 -5.7624 -5.7609 -5.7609 2.9577 2.9577 3.0030 3.0030 3.0084 3.0084 15.7210 15.7210 15.7407 15.7407 15.7479 15.7479 20.8891 20.8891 k = 0.4888 0.4888 0.4888 ( 1088 PWs) bands (ev): -21.6054 -21.6054 -14.4419 -14.4419 -6.0148 -6.0148 -5.7625 -5.7625 -5.7618 -5.7618 2.9534 2.9534 3.0000 3.0000 3.0023 3.0023 15.7258 15.7258 15.7412 15.7412 15.7456 15.7456 20.9784 20.9784 k = 0.4944 0.4944 0.4944 ( 1088 PWs) bands (ev): -21.6048 -21.6048 -14.4415 -14.4415 -6.0151 -6.0151 -5.7625 -5.7625 -5.7623 -5.7623 2.9508 2.9508 2.9981 2.9981 2.9987 2.9987 15.7273 15.7273 15.7430 15.7430 15.7442 15.7442 21.0418 21.0424 k = 0.5000 0.5000 0.5000 ( 1088 PWs) bands (ev): -21.6047 -21.6047 -14.4414 -14.4414 -6.0152 -6.0152 -5.7625 -5.7625 -5.7625 -5.7625 2.9499 2.9499 2.9975 2.9975 2.9975 2.9975 15.7276 15.7276 15.7438 15.7438 15.7438 15.7438 21.0650 21.0650 k = 0.5000 0.5000 0.5000 ( 1088 PWs) bands (ev): -21.6047 -21.6047 -14.4414 -14.4414 -6.0152 -6.0152 -5.7625 -5.7625 -5.7625 -5.7625 2.9499 2.9499 2.9975 2.9975 2.9975 2.9975 15.7276 15.7276 15.7438 15.7438 15.7438 15.7438 21.0650 21.0650 k = 0.4932 0.5000 0.4932 ( 1088 PWs) bands (ev): -21.6048 -21.6048 -14.4415 -14.4415 -6.0151 -6.0151 -5.7627 -5.7627 -5.7622 -5.7622 2.9508 2.9508 2.9982 2.9982 2.9987 2.9987 15.7273 15.7273 15.7429 15.7429 15.7443 15.7443 21.0323 21.0323 k = 0.4863 0.5000 0.4863 ( 1088 PWs) bands (ev): -21.6054 -21.6054 -14.4419 -14.4419 -6.0148 -6.0148 -5.7631 -5.7631 -5.7612 -5.7612 2.9534 2.9534 3.0001 3.0001 3.0021 3.0021 15.7256 15.7256 15.7411 15.7411 15.7460 15.7460 20.9468 20.9468 k = 0.4795 0.5000 0.4795 ( 1088 PWs) bands (ev): -21.6062 -21.6062 -14.4425 -14.4425 -6.0143 -6.0143 -5.7638 -5.7638 -5.7595 -5.7595 2.9577 2.9577 3.0032 3.0032 3.0079 3.0079 15.7201 15.7201 15.7406 15.7406 15.7489 15.7489 20.8299 20.8299 k = 0.4726 0.5000 0.4726 ( 1098 PWs) bands (ev): -21.6074 -21.6074 -14.4434 -14.4434 -6.0137 -6.0137 -5.7648 -5.7648 -5.7571 -5.7571 2.9634 2.9634 3.0077 3.0077 3.0161 3.0161 15.7099 15.7099 15.7421 15.7421 15.7532 15.7532 20.6963 20.6963 k = 0.4658 0.5000 0.4658 ( 1114 PWs) bands (ev): -21.6090 -21.6090 -14.4446 -14.4446 -6.0130 -6.0130 -5.7661 -5.7661 -5.7541 -5.7541 2.9703 2.9703 3.0135 3.0135 3.0269 3.0269 15.6958 15.6958 15.7449 15.7449 15.7591 15.7591 20.5536 20.5536 k = 0.4589 0.5000 0.4589 ( 1120 PWs) bands (ev): -21.6109 -21.6109 -14.4460 -14.4460 -6.0122 -6.0122 -5.7674 -5.7674 -5.7503 -5.7503 2.9784 2.9784 3.0205 3.0205 3.0402 3.0402 15.6784 15.6784 15.7485 15.7485 15.7668 15.7668 20.4062 20.4062 k = 0.4521 0.5000 0.4521 ( 1120 PWs) bands (ev): -21.6131 -21.6131 -14.4477 -14.4477 -6.0114 -6.0114 -5.7687 -5.7687 -5.7458 -5.7458 2.9874 2.9874 3.0290 3.0290 3.0562 3.0562 15.6580 15.6580 15.7528 15.7528 15.7761 15.7761 20.2562 20.2562 k = 0.4452 0.5000 0.4452 ( 1124 PWs) bands (ev): -21.6156 -21.6156 -14.4496 -14.4496 -6.0105 -6.0105 -5.7701 -5.7701 -5.7406 -5.7406 2.9972 2.9972 3.0387 3.0387 3.0748 3.0748 15.6349 15.6349 15.7577 15.7577 15.7872 15.7872 20.1049 20.1049 k = 0.4384 0.5000 0.4384 ( 1124 PWs) bands (ev): -21.6185 -21.6185 -14.4518 -14.4518 -6.0098 -6.0098 -5.7713 -5.7713 -5.7346 -5.7346 3.0077 3.0077 3.0498 3.0498 3.0959 3.0959 15.6092 15.6092 15.7632 15.7632 15.7999 15.7999 19.9529 19.9529 k = 0.4315 0.5000 0.4315 ( 1136 PWs) bands (ev): -21.6216 -21.6216 -14.4542 -14.4542 -6.0092 -6.0092 -5.7724 -5.7724 -5.7280 -5.7280 3.0190 3.0190 3.0620 3.0620 3.1194 3.1194 15.5812 15.5812 15.7693 15.7693 15.8142 15.8142 19.8008 19.8008 k = 0.4247 0.5000 0.4247 ( 1136 PWs) bands (ev): -21.6251 -21.6251 -14.4569 -14.4569 -6.0088 -6.0088 -5.7730 -5.7730 -5.7205 -5.7205 3.0309 3.0309 3.0755 3.0755 3.1451 3.1451 15.5512 15.5512 15.7762 15.7762 15.8303 15.8303 19.6491 19.6491 k = 0.4178 0.5000 0.4178 ( 1136 PWs) bands (ev): -21.6289 -21.6289 -14.4598 -14.4598 -6.0087 -6.0087 -5.7732 -5.7732 -5.7122 -5.7122 3.0436 3.0436 3.0900 3.0900 3.1730 3.1730 15.5193 15.5193 15.7837 15.7837 15.8482 15.8482 19.4979 19.4979 k = 0.4110 0.5000 0.4110 ( 1134 PWs) bands (ev): -21.6330 -21.6330 -14.4630 -14.4630 -6.0089 -6.0089 -5.7728 -5.7728 -5.7032 -5.7032 3.0570 3.0570 3.1055 3.1055 3.2029 3.2029 15.4859 15.4859 15.7920 15.7920 15.8678 15.8678 19.3475 19.3475 k = 0.4041 0.5000 0.4041 ( 1134 PWs) bands (ev): -21.6374 -21.6374 -14.4664 -14.4664 -6.0095 -6.0095 -5.7718 -5.7718 -5.6934 -5.6934 3.0710 3.0710 3.1218 3.1218 3.2346 3.2346 15.4512 15.4512 15.8011 15.8011 15.8892 15.8892 19.1979 19.1979 k = 0.3973 0.5000 0.3973 ( 1134 PWs) bands (ev): -21.6421 -21.6421 -14.4701 -14.4701 -6.0106 -6.0106 -5.7699 -5.7699 -5.6829 -5.6829 3.0858 3.0858 3.1388 3.1388 3.2679 3.2679 15.4155 15.4155 15.8109 15.8109 15.9125 15.9125 19.0494 19.0494 k = 0.3904 0.5000 0.3904 ( 1138 PWs) bands (ev): -21.6470 -21.6470 -14.4740 -14.4740 -6.0122 -6.0122 -5.7672 -5.7672 -5.6715 -5.6715 3.1013 3.1013 3.1564 3.1564 3.3027 3.3027 15.3791 15.3791 15.8214 15.8214 15.9376 15.9376 18.9019 18.9019 k = 0.3836 0.5000 0.3836 ( 1138 PWs) bands (ev): -21.6522 -21.6522 -14.4782 -14.4782 -6.0142 -6.0142 -5.7636 -5.7636 -5.6594 -5.6594 3.1176 3.1176 3.1744 3.1744 3.3388 3.3388 15.3422 15.3422 15.8328 15.8328 15.9647 15.9647 18.7557 18.7557 k = 0.3767 0.5000 0.3767 ( 1138 PWs) bands (ev): -21.6577 -21.6577 -14.4826 -14.4826 -6.0168 -6.0168 -5.7589 -5.7589 -5.6465 -5.6465 3.1345 3.1345 3.1928 3.1928 3.3761 3.3761 15.3052 15.3052 15.8451 15.8451 15.9939 15.9939 18.6108 18.6108 k = 0.3699 0.5000 0.3699 ( 1138 PWs) bands (ev): -21.6635 -21.6635 -14.4872 -14.4872 -6.0197 -6.0197 -5.7533 -5.7533 -5.6328 -5.6328 3.1521 3.1521 3.2113 3.2113 3.4143 3.4143 15.2683 15.2683 15.8582 15.8582 16.0250 16.0250 18.4672 18.4672 k = 0.3630 0.5000 0.3630 ( 1142 PWs) bands (ev): -21.6694 -21.6694 -14.4921 -14.4921 -6.0231 -6.0231 -5.7466 -5.7466 -5.6184 -5.6184 3.1704 3.1704 3.2299 3.2299 3.4532 3.4532 15.2318 15.2318 15.8722 15.8722 16.0583 16.0583 18.3251 18.3251 k = 0.3562 0.5000 0.3562 ( 1142 PWs) bands (ev): -21.6756 -21.6756 -14.4973 -14.4973 -6.0268 -6.0268 -5.7389 -5.7389 -5.6033 -5.6033 3.1893 3.1893 3.2483 3.2483 3.4928 3.4928 15.1960 15.1960 15.8871 15.8871 16.0937 16.0937 18.1844 18.1844 k = 0.3493 0.5000 0.3493 ( 1142 PWs) bands (ev): -21.6820 -21.6820 -14.5026 -14.5026 -6.0307 -6.0307 -5.7301 -5.7301 -5.5874 -5.5874 3.2088 3.2088 3.2666 3.2666 3.5327 3.5327 15.1612 15.1612 15.9029 15.9029 16.1313 16.1313 18.0452 18.0452 k = 0.3425 0.5000 0.3425 ( 1146 PWs) bands (ev): -21.6887 -21.6887 -14.5082 -14.5082 -6.0349 -6.0349 -5.7203 -5.7203 -5.5709 -5.5709 3.2288 3.2288 3.2846 3.2846 3.5729 3.5729 15.1276 15.1276 15.9198 15.9198 16.1712 16.1712 17.9076 17.9076 k = 0.3356 0.5000 0.3356 ( 1146 PWs) bands (ev): -21.6955 -21.6955 -14.5140 -14.5140 -6.0391 -6.0391 -5.7096 -5.7096 -5.5537 -5.5537 3.2493 3.2493 3.3021 3.3021 3.6131 3.6131 15.0956 15.0956 15.9376 15.9376 16.2134 16.2134 17.7717 17.7717 k = 0.3288 0.5000 0.3288 ( 1146 PWs) bands (ev): -21.7025 -21.7025 -14.5199 -14.5199 -6.0434 -6.0434 -5.6978 -5.6978 -5.5359 -5.5359 3.2701 3.2701 3.3191 3.3191 3.6532 3.6532 15.0653 15.0653 15.9565 15.9565 16.2580 16.2580 17.6374 17.6374 k = 0.3219 0.5000 0.3219 ( 1156 PWs) bands (ev): -21.7097 -21.7097 -14.5262 -14.5262 -6.0477 -6.0477 -5.6851 -5.6851 -5.5174 -5.5174 3.2911 3.2911 3.3357 3.3357 3.6930 3.6930 15.0371 15.0371 15.9764 15.9764 16.3050 16.3050 17.5048 17.5048 k = 0.3151 0.5000 0.3151 ( 1156 PWs) bands (ev): -21.7170 -21.7170 -14.5325 -14.5325 -6.0518 -6.0518 -5.6715 -5.6715 -5.4984 -5.4984 3.3120 3.3120 3.3520 3.3520 3.7323 3.7323 15.0112 15.0112 15.9974 15.9974 16.3544 16.3544 17.3740 17.3740 k = 0.3082 0.5000 0.3082 ( 1152 PWs) bands (ev): -21.7244 -21.7244 -14.5391 -14.5391 -6.0558 -6.0558 -5.6569 -5.6569 -5.4788 -5.4788 3.3322 3.3322 3.3683 3.3683 3.7709 3.7709 14.9879 14.9879 16.0196 16.0196 16.4063 16.4063 17.2451 17.2451 k = 0.3014 0.5000 0.3014 ( 1152 PWs) bands (ev): -21.7320 -21.7320 -14.5459 -14.5459 -6.0595 -6.0595 -5.6415 -5.6415 -5.4587 -5.4587 3.3509 3.3509 3.3854 3.3854 3.8087 3.8087 14.9673 14.9673 16.0428 16.0428 16.4608 16.4608 17.1181 17.1181 k = 0.2945 0.5000 0.2945 ( 1152 PWs) bands (ev): -21.7398 -21.7398 -14.5528 -14.5528 -6.0629 -6.0629 -5.6253 -5.6253 -5.4381 -5.4381 3.3671 3.3671 3.4041 3.4041 3.8455 3.8455 14.9496 14.9496 16.0673 16.0673 16.5177 16.5177 16.9929 16.9929 k = 0.2877 0.5000 0.2877 ( 1156 PWs) bands (ev): -21.7476 -21.7476 -14.5598 -14.5598 -6.0661 -6.0661 -5.6082 -5.6082 -5.4171 -5.4171 3.3802 3.3802 3.4248 3.4248 3.8812 3.8812 14.9351 14.9351 16.0929 16.0929 16.5773 16.5773 16.8696 16.8696 k = 0.2808 0.5000 0.2808 ( 1148 PWs) bands (ev): -21.7555 -21.7555 -14.5670 -14.5670 -6.0688 -6.0688 -5.5903 -5.5903 -5.3956 -5.3956 3.3906 3.3906 3.4471 3.4471 3.9157 3.9157 14.9241 14.9241 16.1198 16.1198 16.6394 16.6394 16.7485 16.7485 k = 0.2740 0.5000 0.2740 ( 1148 PWs) bands (ev): -21.7634 -21.7634 -14.5744 -14.5744 -6.0711 -6.0711 -5.5717 -5.5717 -5.3738 -5.3738 3.3986 3.3986 3.4705 3.4705 3.9487 3.9487 14.9165 14.9165 16.1479 16.1479 16.6292 16.6292 16.7043 16.7043 k = 0.2671 0.5000 0.2671 ( 1148 PWs) bands (ev): -21.7715 -21.7715 -14.5819 -14.5819 -6.0730 -6.0730 -5.5523 -5.5523 -5.3517 -5.3517 3.4045 3.4045 3.4946 3.4946 3.9802 3.9802 14.9125 14.9125 16.1773 16.1773 16.5122 16.5122 16.7714 16.7714 k = 0.2603 0.5000 0.2603 ( 1148 PWs) bands (ev): -21.7796 -21.7796 -14.5894 -14.5894 -6.0745 -6.0745 -5.5323 -5.5323 -5.3292 -5.3292 3.4084 3.4084 3.5192 3.5192 4.0102 4.0102 14.9124 14.9124 16.2080 16.2080 16.3972 16.3972 16.8411 16.8411 k = 0.2534 0.5000 0.2534 ( 1148 PWs) bands (ev): -21.7877 -21.7877 -14.5971 -14.5971 -6.0755 -6.0755 -5.5116 -5.5116 -5.3065 -5.3065 3.4104 3.4104 3.5442 3.5442 4.0384 4.0384 14.9162 14.9162 16.2399 16.2399 16.2845 16.2845 16.9132 16.9132 k = 0.2466 0.5000 0.2466 ( 1150 PWs) bands (ev): -21.7958 -21.7958 -14.6048 -14.6048 -6.0760 -6.0760 -5.4903 -5.4903 -5.2836 -5.2836 3.4105 3.4105 3.5693 3.5693 4.0648 4.0648 14.9241 14.9241 16.1738 16.1738 16.2734 16.2734 16.8721 16.8721 k = 0.2397 0.5000 0.2397 ( 1150 PWs) bands (ev): -21.8039 -21.8039 -14.6126 -14.6126 -6.0760 -6.0760 -5.4684 -5.4684 -5.2606 -5.2606 3.4087 3.4087 3.5946 3.5946 4.0894 4.0894 14.9361 14.9361 16.0656 16.0656 16.3080 16.3080 16.7686 16.7686 k = 0.2329 0.5000 0.2329 ( 1150 PWs) bands (ev): -21.8120 -21.8120 -14.6205 -14.6205 -6.0755 -6.0755 -5.4460 -5.4460 -5.2373 -5.2373 3.4052 3.4052 3.6199 3.6199 4.1122 4.1122 14.9522 14.9522 15.9597 15.9597 16.3440 16.3440 16.6681 16.6681 k = 0.2260 0.5000 0.2260 ( 1150 PWs) bands (ev): -21.8201 -21.8201 -14.6284 -14.6284 -6.0746 -6.0746 -5.4231 -5.4231 -5.2140 -5.2140 3.3998 3.3998 3.6453 3.6453 4.1330 4.1330 14.9726 14.9726 15.8561 15.8561 16.3813 16.3813 16.5707 16.5707 k = 0.2192 0.5000 0.2192 ( 1152 PWs) bands (ev): -21.8281 -21.8281 -14.6363 -14.6363 -6.0732 -6.0732 -5.3998 -5.3998 -5.1907 -5.1907 3.3926 3.3926 3.6706 3.6706 4.1518 4.1518 14.9972 14.9972 15.7549 15.7549 16.4200 16.4200 16.4764 16.4764 k = 0.2123 0.5000 0.2123 ( 1152 PWs) bands (ev): -21.8360 -21.8360 -14.6442 -14.6442 -6.0712 -6.0712 -5.3761 -5.3761 -5.1673 -5.1673 3.3837 3.3837 3.6958 3.6958 4.1688 4.1688 15.0262 15.0262 15.6561 15.6561 16.3852 16.3852 16.4601 16.4601 k = 0.2055 0.5000 0.2055 ( 1152 PWs) bands (ev): -21.8439 -21.8439 -14.6520 -14.6520 -6.0689 -6.0689 -5.3521 -5.3521 -5.1440 -5.1440 3.3732 3.3732 3.7208 3.7208 4.1838 4.1838 15.0593 15.0593 15.5599 15.5599 16.2972 16.2972 16.5015 16.5015 k = 0.1986 0.5000 0.1986 ( 1152 PWs) bands (ev): -21.8517 -21.8517 -14.6599 -14.6599 -6.0661 -6.0661 -5.3279 -5.3279 -5.1207 -5.1207 3.3611 3.3611 3.7455 3.7455 4.1969 4.1969 15.0967 15.0967 15.4663 15.4663 16.2124 16.2124 16.5441 16.5441 k = 0.1918 0.5000 0.1918 ( 1152 PWs) bands (ev): -21.8594 -21.8594 -14.6677 -14.6677 -6.0629 -6.0629 -5.3034 -5.3034 -5.0976 -5.0976 3.3474 3.3474 3.7700 3.7700 4.2082 4.2082 15.1383 15.1383 15.3752 15.3752 16.1309 16.1309 16.5881 16.5881 k = 0.1849 0.5000 0.1849 ( 1152 PWs) bands (ev): -21.8669 -21.8669 -14.6754 -14.6754 -6.0593 -6.0593 -5.2789 -5.2789 -5.0746 -5.0746 3.3324 3.3324 3.7942 3.7942 4.2177 4.2177 15.1839 15.1839 15.2869 15.2869 16.0525 16.0525 16.6333 16.6333 k = 0.1781 0.5000 0.1781 ( 1152 PWs) bands (ev): -21.8744 -21.8744 -14.6830 -14.6830 -6.0554 -6.0554 -5.2543 -5.2543 -5.0518 -5.0518 3.3160 3.3160 3.8179 3.8179 4.2255 4.2255 15.2006 15.2006 15.2343 15.2343 15.9773 15.9773 16.6797 16.6797 k = 0.1712 0.5000 0.1712 ( 1156 PWs) bands (ev): -21.8816 -21.8816 -14.6905 -14.6905 -6.0512 -6.0512 -5.2298 -5.2298 -5.0292 -5.0292 3.2985 3.2985 3.8413 3.8413 4.2316 4.2316 15.1180 15.1180 15.2876 15.2876 15.9053 15.9053 16.7272 16.7272 k = 0.1644 0.5000 0.1644 ( 1160 PWs) bands (ev): -21.8887 -21.8887 -14.6979 -14.6979 -6.0467 -6.0467 -5.2054 -5.2054 -5.0070 -5.0070 3.2798 3.2798 3.8641 3.8641 4.2361 4.2361 15.0378 15.0378 15.3451 15.3451 15.8364 15.8364 16.7759 16.7759 k = 0.1575 0.5000 0.1575 ( 1156 PWs) bands (ev): -21.8957 -21.8957 -14.7052 -14.7052 -6.0419 -6.0419 -5.1812 -5.1812 -4.9850 -4.9850 3.2602 3.2602 3.8865 3.8865 4.2393 4.2393 14.9605 14.9605 15.4065 15.4065 15.7708 15.7708 16.8255 16.8255 k = 0.1507 0.5000 0.1507 ( 1156 PWs) bands (ev): -21.9024 -21.9024 -14.7123 -14.7123 -6.0369 -6.0369 -5.1573 -5.1573 -4.9634 -4.9634 3.2399 3.2399 3.9082 3.9082 4.2410 4.2410 14.8861 14.8861 15.4714 15.4714 15.7082 15.7082 16.8760 16.8760 k = 0.1438 0.5000 0.1438 ( 1156 PWs) bands (ev): -21.9089 -21.9089 -14.7192 -14.7192 -6.0317 -6.0317 -5.1338 -5.1338 -4.9422 -4.9422 3.2188 3.2188 3.9294 3.9294 4.2416 4.2416 14.8146 14.8146 15.5398 15.5398 15.6487 15.6487 16.9274 16.9274 k = 0.1370 0.5000 0.1370 ( 1156 PWs) bands (ev): -21.9153 -21.9153 -14.7259 -14.7259 -6.0264 -6.0264 -5.1107 -5.1107 -4.9214 -4.9214 3.1973 3.1973 3.9498 3.9498 4.2410 4.2410 14.7460 14.7460 15.5919 15.5919 15.6119 15.6119 16.9794 16.9794 k = 0.1301 0.5000 0.1301 ( 1156 PWs) bands (ev): -21.9214 -21.9214 -14.7324 -14.7324 -6.0210 -6.0210 -5.0882 -5.0882 -4.9011 -4.9011 3.1755 3.1755 3.9695 3.9695 4.2394 4.2394 14.6805 14.6805 15.5388 15.5388 15.6865 15.6865 17.0319 17.0319 k = 0.1233 0.5000 0.1233 ( 1164 PWs) bands (ev): -21.9272 -21.9272 -14.7387 -14.7387 -6.0156 -6.0156 -5.0664 -5.0664 -4.8815 -4.8815 3.1534 3.1534 3.9885 3.9885 4.2370 4.2370 14.6180 14.6180 15.4884 15.4884 15.7644 15.7644 17.0847 17.0847 k = 0.1164 0.5000 0.1164 ( 1162 PWs) bands (ev): -21.9328 -21.9328 -14.7447 -14.7447 -6.0101 -6.0101 -5.0453 -5.0453 -4.8623 -4.8623 3.1314 3.1314 4.0067 4.0067 4.2339 4.2339 14.5587 14.5587 15.4410 15.4410 15.8452 15.8452 17.1377 17.1377 k = 0.1096 0.5000 0.1096 ( 1162 PWs) bands (ev): -21.9382 -21.9382 -14.7505 -14.7505 -6.0047 -6.0047 -5.0250 -5.0250 -4.8438 -4.8438 3.1095 3.1095 4.0240 4.0240 4.2301 4.2301 14.5025 14.5025 15.3965 15.3965 15.9286 15.9286 17.1906 17.1906 k = 0.1027 0.5000 0.1027 ( 1162 PWs) bands (ev): -21.9432 -21.9432 -14.7560 -14.7560 -5.9993 -5.9993 -5.0055 -5.0055 -4.8260 -4.8260 3.0879 3.0879 4.0404 4.0404 4.2259 4.2259 14.4495 14.4495 15.3550 15.3550 16.0145 16.0145 17.2432 17.2432 k = 0.0959 0.5000 0.0959 ( 1162 PWs) bands (ev): -21.9480 -21.9480 -14.7612 -14.7612 -5.9941 -5.9941 -4.9871 -4.9871 -4.8089 -4.8089 3.0668 3.0668 4.0559 4.0559 4.2214 4.2214 14.3997 14.3997 15.3162 15.3162 16.1026 16.1026 17.2951 17.2951 k = 0.0890 0.5000 0.0890 ( 1154 PWs) bands (ev): -21.9525 -21.9525 -14.7661 -14.7661 -5.9890 -5.9890 -4.9696 -4.9696 -4.7926 -4.7926 3.0464 3.0464 4.0704 4.0704 4.2167 4.2167 14.3532 14.3532 15.2804 15.2804 16.1930 16.1930 17.3462 17.3462 k = 0.0822 0.5000 0.0822 ( 1154 PWs) bands (ev): -21.9567 -21.9567 -14.7707 -14.7707 -5.9841 -5.9841 -4.9532 -4.9532 -4.7771 -4.7771 3.0268 3.0268 4.0839 4.0839 4.2119 4.2119 14.3100 14.3100 15.2473 15.2473 16.2851 16.2851 17.3960 17.3960 k = 0.0753 0.5000 0.0753 ( 1158 PWs) bands (ev): -21.9606 -21.9606 -14.7750 -14.7750 -5.9795 -5.9795 -4.9380 -4.9380 -4.7627 -4.7627 3.0081 3.0081 4.0962 4.0962 4.2071 4.2071 14.2701 14.2701 15.2170 15.2170 16.3789 16.3789 17.4441 17.4441 k = 0.0685 0.5000 0.0685 ( 1158 PWs) bands (ev): -21.9642 -21.9642 -14.7790 -14.7790 -5.9752 -5.9752 -4.9239 -4.9239 -4.7491 -4.7491 2.9905 2.9905 4.1074 4.1074 4.2026 4.2026 14.2336 14.2336 15.1894 15.1894 16.4741 16.4741 17.4903 17.4903 k = 0.0616 0.5000 0.0616 ( 1154 PWs) bands (ev): -21.9675 -21.9675 -14.7826 -14.7826 -5.9711 -5.9711 -4.9111 -4.9111 -4.7366 -4.7366 2.9741 2.9741 4.1174 4.1174 4.1985 4.1985 14.2005 14.2005 15.1645 15.1645 16.5705 16.5705 17.5340 17.5340 k = 0.0548 0.5000 0.0548 ( 1158 PWs) bands (ev): -21.9704 -21.9704 -14.7858 -14.7858 -5.9674 -5.9674 -4.8996 -4.8996 -4.7253 -4.7253 2.9591 2.9591 4.1261 4.1261 4.1948 4.1948 14.1707 14.1707 15.1424 15.1424 16.6677 16.6677 17.5747 17.5747 k = 0.0479 0.5000 0.0479 ( 1154 PWs) bands (ev): -21.9730 -21.9730 -14.7887 -14.7887 -5.9640 -5.9640 -4.8893 -4.8893 -4.7151 -4.7151 2.9455 2.9455 4.1333 4.1333 4.1918 4.1918 14.1445 14.1445 15.1228 15.1228 16.7654 16.7654 17.6121 17.6121 k = 0.0411 0.5000 0.0411 ( 1154 PWs) bands (ev): -21.9753 -21.9753 -14.7912 -14.7912 -5.9611 -5.9611 -4.8803 -4.8803 -4.7062 -4.7062 2.9336 2.9336 4.1391 4.1391 4.1896 4.1896 14.1216 14.1216 15.1060 15.1060 16.8630 16.8630 17.6458 17.6458 k = 0.0342 0.5000 0.0342 ( 1154 PWs) bands (ev): -21.9772 -21.9772 -14.7934 -14.7934 -5.9585 -5.9585 -4.8728 -4.8728 -4.6985 -4.6985 2.9233 2.9233 4.1435 4.1435 4.1882 4.1882 14.1023 14.1023 15.0917 15.0917 16.9598 16.9598 17.6751 17.6751 k = 0.0274 0.5000 0.0274 ( 1154 PWs) bands (ev): -21.9788 -21.9788 -14.7951 -14.7951 -5.9564 -5.9564 -4.8665 -4.8665 -4.6921 -4.6921 2.9147 2.9147 4.1464 4.1464 4.1877 4.1877 14.0864 14.0864 15.0801 15.0801 17.0545 17.0545 17.6997 17.6997 k = 0.0205 0.5000 0.0205 ( 1154 PWs) bands (ev): -21.9800 -21.9800 -14.7965 -14.7965 -5.9548 -5.9548 -4.8617 -4.8617 -4.6871 -4.6871 2.9080 2.9080 4.1482 4.1482 4.1877 4.1877 14.0741 14.0741 15.0711 15.0711 17.1448 17.1448 17.7193 17.7193 k = 0.0137 0.5000 0.0137 ( 1154 PWs) bands (ev): -21.9809 -21.9809 -14.7975 -14.7975 -5.9536 -5.9536 -4.8582 -4.8582 -4.6836 -4.6836 2.9032 2.9032 4.1492 4.1492 4.1879 4.1879 14.0653 14.0653 15.0646 15.0646 17.2259 17.2259 17.7335 17.7335 k = 0.0068 0.5000 0.0068 ( 1162 PWs) bands (ev): -21.9815 -21.9815 -14.7981 -14.7981 -5.9529 -5.9529 -4.8562 -4.8562 -4.6815 -4.6815 2.9003 2.9003 4.1496 4.1496 4.1882 4.1882 14.0599 14.0599 15.0608 15.0608 17.2876 17.2876 17.7414 17.7414 k = 0.0000 0.5000-0.0000 ( 1166 PWs) bands (ev): -21.9816 -21.9816 -14.7983 -14.7983 -5.9526 -5.9526 -4.8555 -4.8555 -4.6808 -4.6808 2.8993 2.8993 4.1497 4.1497 4.1883 4.1883 14.0581 14.0581 15.0595 15.0595 17.3122 17.3122 17.7401 17.7401 k = 0.5000 0.5000-0.0000 ( 1132 PWs) bands (ev): -21.7844 -21.7844 -14.5761 -14.5761 -6.3042 -6.3042 -6.1391 -6.1391 -4.6340 -4.6340 3.7682 3.7682 3.7872 3.7872 4.4009 4.4009 13.3924 13.3924 14.0573 14.0573 16.9744 16.9744 16.9793 16.9793 k = 0.5000 0.5000 0.0096 ( 1132 PWs) bands (ev): -21.7842 -21.7842 -14.5760 -14.5760 -6.3039 -6.3039 -6.1388 -6.1388 -4.6352 -4.6352 3.7675 3.7675 3.7865 3.7865 4.3993 4.3993 13.3947 13.3947 14.0612 14.0612 16.9725 16.9725 16.9775 16.9775 k = 0.5000 0.5000 0.0192 ( 1148 PWs) bands (ev): -21.7838 -21.7838 -14.5757 -14.5757 -6.3030 -6.3030 -6.1379 -6.1379 -4.6390 -4.6390 3.7654 3.7654 3.7844 3.7844 4.3946 4.3946 13.4016 13.4016 14.0727 14.0727 16.9669 16.9669 16.9718 16.9718 k = 0.5000 0.5000 0.0288 ( 1148 PWs) bands (ev): -21.7830 -21.7830 -14.5751 -14.5751 -6.3015 -6.3015 -6.1363 -6.1363 -4.6449 -4.6449 3.7618 3.7618 3.7809 3.7809 4.3869 4.3869 13.4130 13.4130 14.0918 14.0918 16.9579 16.9579 16.9627 16.9627 k = 0.5000 0.5000 0.0385 ( 1148 PWs) bands (ev): -21.7819 -21.7819 -14.5742 -14.5742 -6.2994 -6.2994 -6.1341 -6.1341 -4.6532 -4.6532 3.7569 3.7569 3.7761 3.7761 4.3762 4.3762 13.4289 13.4289 14.1187 14.1187 16.9455 16.9455 16.9500 16.9500 k = 0.5000 0.5000 0.0481 ( 1148 PWs) bands (ev): -21.7805 -21.7805 -14.5731 -14.5731 -6.2967 -6.2967 -6.1312 -6.1312 -4.6639 -4.6639 3.7507 3.7507 3.7699 3.7699 4.3625 4.3625 13.4492 13.4492 14.1531 14.1531 16.9297 16.9297 16.9340 16.9340 k = 0.5000 0.5000 0.0577 ( 1148 PWs) bands (ev): -21.7788 -21.7788 -14.5718 -14.5718 -6.2934 -6.2934 -6.1278 -6.1278 -4.6767 -4.6767 3.7430 3.7430 3.7624 3.7624 4.3460 4.3460 13.4739 13.4739 14.1950 14.1950 16.9107 16.9107 16.9148 16.9148 k = 0.5000 0.5000 0.0673 ( 1148 PWs) bands (ev): -21.7767 -21.7767 -14.5703 -14.5703 -6.2896 -6.2896 -6.1237 -6.1237 -4.6918 -4.6918 3.7341 3.7341 3.7536 3.7536 4.3267 4.3267 13.5027 13.5027 14.2444 14.2444 16.8888 16.8888 16.8927 16.8927 k = 0.5000 0.5000 0.0769 ( 1148 PWs) bands (ev): -21.7744 -21.7744 -14.5686 -14.5686 -6.2852 -6.2852 -6.1190 -6.1190 -4.7090 -4.7090 3.7238 3.7238 3.7435 3.7435 4.3047 4.3047 13.5356 13.5356 14.3012 14.3012 16.8642 16.8642 16.8677 16.8677 k = 0.5000 0.5000 0.0865 ( 1148 PWs) bands (ev): -21.7718 -21.7718 -14.5666 -14.5666 -6.2802 -6.2802 -6.1138 -6.1138 -4.7282 -4.7282 3.7122 3.7122 3.7322 3.7322 4.2803 4.2803 13.5725 13.5725 14.3652 14.3652 16.8371 16.8371 16.8403 16.8403 k = 0.5000 0.5000 0.0962 ( 1148 PWs) bands (ev): -21.7689 -21.7689 -14.5644 -14.5644 -6.2748 -6.2748 -6.1080 -6.1080 -4.7494 -4.7494 3.6995 3.6995 3.7196 3.7196 4.2534 4.2534 13.6130 13.6130 14.4364 14.4364 16.8078 16.8078 16.8105 16.8105 k = 0.5000 0.5000 0.1058 ( 1148 PWs) bands (ev): -21.7658 -21.7658 -14.5621 -14.5621 -6.2688 -6.2688 -6.1016 -6.1016 -4.7724 -4.7724 3.6855 3.6855 3.7059 3.7059 4.2243 4.2243 13.6571 13.6571 14.5146 14.5146 16.7764 16.7764 16.7787 16.7787 k = 0.5000 0.5000 0.1154 ( 1148 PWs) bands (ev): -21.7624 -21.7624 -14.5595 -14.5595 -6.2623 -6.2623 -6.0948 -6.0948 -4.7971 -4.7971 3.6704 3.6704 3.6911 3.6911 4.1931 4.1931 13.7045 13.7045 14.5997 14.5997 16.7433 16.7433 16.7452 16.7452 k = 0.5000 0.5000 0.1250 ( 1156 PWs) bands (ev): -21.7588 -21.7588 -14.5568 -14.5568 -6.2554 -6.2554 -6.0874 -6.0874 -4.8236 -4.8236 3.6542 3.6542 3.6752 3.6752 4.1599 4.1599 13.7551 13.7551 14.6916 14.6916 16.7086 16.7086 16.7101 16.7101 k = 0.5000 0.5000 0.1346 ( 1156 PWs) bands (ev): -21.7549 -21.7549 -14.5539 -14.5539 -6.2480 -6.2480 -6.0795 -6.0795 -4.8515 -4.8515 3.6370 3.6370 3.6583 3.6583 4.1251 4.1251 13.8086 13.8086 14.7902 14.7902 16.6728 16.6728 16.6738 16.6738 k = 0.5000 0.5000 0.1442 ( 1140 PWs) bands (ev): -21.7508 -21.7508 -14.5508 -14.5508 -6.2402 -6.2402 -6.0711 -6.0711 -4.8807 -4.8807 3.6188 3.6188 3.6404 3.6404 4.0887 4.0887 13.8649 13.8649 14.8952 14.8952 16.6361 16.6361 16.6366 16.6366 k = 0.5000 0.5000 0.1538 ( 1136 PWs) bands (ev): -21.7465 -21.7465 -14.5475 -14.5475 -6.2320 -6.2320 -6.0624 -6.0624 -4.9112 -4.9112 3.5997 3.5997 3.6216 3.6216 4.0508 4.0508 13.9236 13.9236 15.0066 15.0066 16.5985 16.5985 16.5986 16.5986 k = 0.5000 0.5000 0.1635 ( 1136 PWs) bands (ev): -21.7420 -21.7420 -14.5441 -14.5441 -6.2235 -6.2235 -6.0532 -6.0532 -4.9428 -4.9428 3.5797 3.5797 3.6020 3.6020 4.0118 4.0118 13.9845 13.9845 15.1241 15.1241 16.5599 16.5599 16.5604 16.5604 k = 0.5000 0.5000 0.1731 ( 1136 PWs) bands (ev): -21.7373 -21.7373 -14.5406 -14.5406 -6.2146 -6.2146 -6.0437 -6.0437 -4.9755 -4.9755 3.5589 3.5589 3.5816 3.5816 3.9717 3.9717 14.0474 14.0474 15.2476 15.2476 16.5210 16.5210 16.5219 16.5219 k = 0.5000 0.5000 0.1827 ( 1144 PWs) bands (ev): -21.7325 -21.7325 -14.5370 -14.5370 -6.2054 -6.2054 -6.0338 -6.0338 -5.0091 -5.0091 3.5374 3.5374 3.5605 3.5605 3.9307 3.9307 14.1121 14.1121 15.3769 15.3769 16.4818 16.4818 16.4832 16.4832 k = 0.5000 0.5000 0.1923 ( 1144 PWs) bands (ev): -21.7276 -21.7276 -14.5333 -14.5333 -6.1960 -6.1960 -6.0236 -6.0236 -5.0433 -5.0433 3.5153 3.5153 3.5388 3.5388 3.8890 3.8890 14.1783 14.1783 15.5117 15.5117 16.4427 16.4427 16.4446 16.4446 k = 0.5000 0.5000 0.2019 ( 1144 PWs) bands (ev): -21.7225 -21.7225 -14.5295 -14.5295 -6.1864 -6.1864 -6.0131 -6.0131 -5.0780 -5.0780 3.4925 3.4925 3.5165 3.5165 3.8468 3.8468 14.2458 14.2458 15.6520 15.6520 16.4038 16.4038 16.4062 16.4062 k = 0.5000 0.5000 0.2115 ( 1144 PWs) bands (ev): -21.7173 -21.7173 -14.5256 -14.5256 -6.1766 -6.1766 -6.0024 -6.0024 -5.1132 -5.1132 3.4693 3.4693 3.4938 3.4938 3.8043 3.8043 14.3143 14.3143 15.7975 15.7975 16.3652 16.3652 16.3681 16.3681 k = 0.5000 0.5000 0.2212 ( 1144 PWs) bands (ev): -21.7121 -21.7121 -14.5216 -14.5216 -6.1666 -6.1666 -5.9915 -5.9915 -5.1487 -5.1487 3.4457 3.4457 3.4707 3.4707 3.7616 3.7616 14.3835 14.3835 15.9480 15.9480 16.3272 16.3272 16.3305 16.3305 k = 0.5000 0.5000 0.2308 ( 1140 PWs) bands (ev): -21.7067 -21.7067 -14.5176 -14.5176 -6.1565 -6.1565 -5.9804 -5.9804 -5.1843 -5.1843 3.4218 3.4218 3.4472 3.4472 3.7188 3.7188 14.4533 14.4533 16.1034 16.1034 16.2897 16.2897 16.2936 16.2936 k = 0.5000 0.5000 0.2404 ( 1140 PWs) bands (ev): -21.7013 -21.7013 -14.5136 -14.5136 -6.1464 -6.1464 -5.9692 -5.9692 -5.2199 -5.2199 3.3976 3.3976 3.4236 3.4236 3.6762 3.6762 14.5234 14.5234 16.2530 16.2530 16.2557 16.2557 16.2649 16.2649 k = 0.5000 0.5000 0.2500 ( 1140 PWs) bands (ev): -21.6959 -21.6959 -14.5095 -14.5095 -6.1363 -6.1363 -5.9578 -5.9578 -5.2553 -5.2553 3.3732 3.3732 3.3998 3.3998 3.6339 3.6339 14.5935 14.5935 16.2171 16.2171 16.2217 16.2217 16.4277 16.4277 k = 0.5000 0.5000 0.2596 ( 1140 PWs) bands (ev): -21.6905 -21.6905 -14.5055 -14.5055 -6.1262 -6.1262 -5.9465 -5.9465 -5.2905 -5.2905 3.3488 3.3488 3.3759 3.3759 3.5920 3.5920 14.6635 14.6635 16.1821 16.1821 16.1872 16.1872 16.5961 16.5961 k = 0.5000 0.5000 0.2692 ( 1140 PWs) bands (ev): -21.6851 -21.6851 -14.5014 -14.5014 -6.1163 -6.1163 -5.9351 -5.9351 -5.3253 -5.3253 3.3244 3.3244 3.3521 3.3521 3.5507 3.5507 14.7329 14.7329 16.1482 16.1482 16.1537 16.1537 16.7685 16.7685 k = 0.5000 0.5000 0.2788 ( 1132 PWs) bands (ev): -21.6797 -21.6797 -14.4974 -14.4974 -6.1064 -6.1064 -5.9237 -5.9237 -5.3594 -5.3594 3.3001 3.3001 3.3284 3.3284 3.5101 3.5101 14.8018 14.8018 16.1153 16.1153 16.1212 16.1212 16.9447 16.9447 k = 0.5000 0.5000 0.2885 ( 1132 PWs) bands (ev): -21.6743 -21.6743 -14.4934 -14.4934 -6.0968 -6.0968 -5.9125 -5.9125 -5.3929 -5.3929 3.2760 3.2760 3.3049 3.3049 3.4703 3.4703 14.8697 14.8697 16.0836 16.0836 16.0899 16.0899 17.1242 17.1242 k = 0.5000 0.5000 0.2981 ( 1132 PWs) bands (ev): -21.6691 -21.6691 -14.4894 -14.4894 -6.0874 -6.0874 -5.9013 -5.9013 -5.4256 -5.4256 3.2522 3.2522 3.2817 3.2817 3.4315 3.4315 14.9365 14.9365 16.0530 16.0530 16.0597 16.0597 17.3070 17.3070 k = 0.5000 0.5000 0.3077 ( 1132 PWs) bands (ev): -21.6639 -21.6639 -14.4855 -14.4855 -6.0783 -6.0783 -5.8903 -5.8903 -5.4573 -5.4573 3.2287 3.2287 3.2589 3.2589 3.3938 3.3938 15.0019 15.0019 16.0238 16.0238 16.0308 16.0308 17.4928 17.4928 k = 0.5000 0.5000 0.3173 ( 1124 PWs) bands (ev): -21.6588 -21.6588 -14.4817 -14.4817 -6.0697 -6.0697 -5.8796 -5.8796 -5.4878 -5.4878 3.2056 3.2056 3.2365 3.2365 3.3573 3.3573 15.0658 15.0658 15.9958 15.9958 16.0031 16.0031 17.6814 17.6814 k = 0.5000 0.5000 0.3269 ( 1132 PWs) bands (ev): -21.6539 -21.6539 -14.4781 -14.4781 -6.0614 -6.0614 -5.8690 -5.8690 -5.5173 -5.5173 3.1831 3.1831 3.2147 3.2147 3.3221 3.3221 15.1279 15.1279 15.9690 15.9690 15.9767 15.9767 17.8723 17.8723 k = 0.5000 0.5000 0.3365 ( 1132 PWs) bands (ev): -21.6491 -21.6491 -14.4745 -14.4745 -6.0537 -6.0537 -5.8588 -5.8588 -5.5454 -5.5454 3.1612 3.1612 3.1936 3.1936 3.2883 3.2883 15.1880 15.1880 15.9437 15.9437 15.9517 15.9517 18.0654 18.0654 k = 0.5000 0.5000 0.3462 ( 1132 PWs) bands (ev): -21.6445 -21.6445 -14.4710 -14.4710 -6.0465 -6.0465 -5.8488 -5.8488 -5.5720 -5.5720 3.1399 3.1399 3.1731 3.1731 3.2560 3.2560 15.2458 15.2458 15.9198 15.9198 15.9281 15.9281 18.2604 18.2604 k = 0.5000 0.5000 0.3558 ( 1132 PWs) bands (ev): -21.6400 -21.6400 -14.4677 -14.4677 -6.0400 -6.0400 -5.8393 -5.8393 -5.5971 -5.5971 3.1194 3.1194 3.1535 3.1535 3.2253 3.2253 15.3013 15.3013 15.8972 15.8972 15.9058 15.9058 18.4569 18.4569 k = 0.5000 0.5000 0.3654 ( 1128 PWs) bands (ev): -21.6358 -21.6358 -14.4645 -14.4645 -6.0341 -6.0341 -5.8301 -5.8301 -5.6204 -5.6204 3.0998 3.0998 3.1347 3.1347 3.1964 3.1964 15.3543 15.3543 15.8761 15.8761 15.8850 15.8850 18.6547 18.6547 k = 0.5000 0.5000 0.3750 ( 1128 PWs) bands (ev): -21.6317 -21.6317 -14.4615 -14.4615 -6.0290 -6.0290 -5.8214 -5.8214 -5.6421 -5.6421 3.0810 3.0810 3.1169 3.1169 3.1692 3.1692 15.4044 15.4044 15.8564 15.8564 15.8655 15.8655 18.8534 18.8534 k = 0.5000 0.5000 0.3846 ( 1128 PWs) bands (ev): -21.6279 -21.6279 -14.4587 -14.4587 -6.0246 -6.0246 -5.8132 -5.8132 -5.6619 -5.6619 3.0632 3.0632 3.1001 3.1001 3.1438 3.1438 15.4515 15.4515 15.8382 15.8382 15.8475 15.8475 19.0527 19.0527 k = 0.5000 0.5000 0.3942 ( 1128 PWs) bands (ev): -21.6244 -21.6244 -14.4561 -14.4561 -6.0210 -6.0210 -5.8055 -5.8055 -5.6798 -5.6798 3.0465 3.0465 3.0844 3.0844 3.1204 3.1204 15.4956 15.4956 15.8214 15.8214 15.8309 15.8309 19.2521 19.2521 k = 0.5000 0.5000 0.4038 ( 1128 PWs) bands (ev): -21.6211 -21.6211 -14.4536 -14.4536 -6.0182 -6.0182 -5.7983 -5.7983 -5.6958 -5.6958 3.0308 3.0308 3.0698 3.0698 3.0989 3.0989 15.5363 15.5363 15.8061 15.8061 15.8158 15.8158 19.4512 19.4512 k = 0.5000 0.5000 0.4135 ( 1128 PWs) bands (ev): -21.6181 -21.6181 -14.4514 -14.4514 -6.0162 -6.0162 -5.7918 -5.7918 -5.7098 -5.7098 3.0163 3.0163 3.0564 3.0564 3.0795 3.0795 15.5736 15.5736 15.7923 15.7923 15.8020 15.8020 19.6494 19.6494 k = 0.5000 0.5000 0.4231 ( 1120 PWs) bands (ev): -21.6153 -21.6153 -14.4493 -14.4493 -6.0148 -6.0148 -5.7858 -5.7858 -5.7220 -5.7220 3.0030 3.0030 3.0444 3.0444 3.0621 3.0621 15.6074 15.6074 15.7799 15.7799 15.7898 15.7898 19.8463 19.8463 k = 0.5000 0.5000 0.4327 ( 1120 PWs) bands (ev): -21.6129 -21.6129 -14.4475 -14.4475 -6.0140 -6.0140 -5.7804 -5.7804 -5.7323 -5.7323 2.9910 2.9910 3.0336 3.0336 3.0468 3.0468 15.6375 15.6375 15.7691 15.7691 15.7790 15.7790 20.0409 20.0409 k = 0.5000 0.5000 0.4423 ( 1120 PWs) bands (ev): -21.6107 -21.6107 -14.4459 -14.4459 -6.0137 -6.0137 -5.7758 -5.7758 -5.7409 -5.7409 2.9804 2.9804 3.0241 3.0241 3.0336 3.0336 15.6637 15.6637 15.7597 15.7597 15.7696 15.7696 20.2322 20.2322 k = 0.5000 0.5000 0.4519 ( 1112 PWs) bands (ev): -21.6089 -21.6089 -14.4445 -14.4445 -6.0138 -6.0138 -5.7717 -5.7717 -5.7479 -5.7479 2.9713 2.9713 3.0161 3.0161 3.0225 3.0225 15.6859 15.6859 15.7520 15.7520 15.7617 15.7617 20.4187 20.4187 k = 0.5000 0.5000 0.4615 ( 1104 PWs) bands (ev): -21.6074 -21.6074 -14.4434 -14.4434 -6.0141 -6.0141 -5.7684 -5.7684 -5.7534 -5.7534 2.9637 2.9637 3.0094 3.0094 3.0135 3.0135 15.7039 15.7039 15.7460 15.7460 15.7553 15.7553 20.5980 20.5980 k = 0.5000 0.5000 0.4712 ( 1088 PWs) bands (ev): -21.6062 -21.6062 -14.4425 -14.4425 -6.0144 -6.0144 -5.7658 -5.7658 -5.7574 -5.7574 2.9577 2.9577 3.0043 3.0043 3.0065 3.0065 15.7172 15.7172 15.7421 15.7421 15.7503 15.7503 20.7659 20.7659 k = 0.5000 0.5000 0.4808 ( 1088 PWs) bands (ev): -21.6054 -21.6054 -14.4419 -14.4419 -6.0148 -6.0148 -5.7640 -5.7640 -5.7603 -5.7603 2.9534 2.9534 3.0005 3.0005 3.0015 3.0015 15.7249 15.7249 15.7411 15.7411 15.7467 15.7467 20.9132 20.9132 k = 0.5000 0.5000 0.4904 ( 1088 PWs) bands (ev): -21.6048 -21.6048 -14.4415 -14.4415 -6.0151 -6.0151 -5.7629 -5.7629 -5.7620 -5.7620 2.9508 2.9508 2.9983 2.9983 2.9985 2.9985 15.7273 15.7273 15.7428 15.7428 15.7445 15.7445 21.0225 21.0225 k = 0.5000 0.5000 0.5000 ( 1088 PWs) bands (ev): -21.6047 -21.6047 -14.4414 -14.4414 -6.0152 -6.0152 -5.7625 -5.7625 -5.7625 -5.7625 2.9499 2.9499 2.9975 2.9975 2.9975 2.9975 15.7276 15.7276 15.7438 15.7438 15.7438 15.7438 21.0650 21.0650 Writing output data file KF.save init_run : 0.11s CPU 0.21s WALL ( 1 calls) electrons : 38.70s CPU 39.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 38.70s CPU 39.81s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.02s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.01s WALL ( 397 calls) cegterg : 36.38s CPU 37.19s WALL ( 510 calls) Called by sum_band: Called by *egterg: h_psi : 14.08s CPU 15.07s WALL ( 8602 calls) s_psi : 0.56s CPU 0.56s WALL ( 8602 calls) g_psi : 0.03s CPU 0.04s WALL ( 7695 calls) cdiaghg : 20.62s CPU 20.35s WALL ( 8092 calls) cegterg:over : 0.95s CPU 1.09s WALL ( 7695 calls) cegterg:upda : 0.76s CPU 0.82s WALL ( 7695 calls) cegterg:last : 0.36s CPU 0.38s WALL ( 1304 calls) cdiaghg:chol : 1.00s CPU 1.04s WALL ( 8092 calls) cdiaghg:inve : 0.22s CPU 0.29s WALL ( 8092 calls) cdiaghg:para : 1.33s CPU 1.38s WALL ( 16184 calls) Called by h_psi: h_psi:vloc : 12.91s CPU 13.68s WALL ( 8602 calls) h_psi:vnl : 1.15s CPU 1.36s WALL ( 8602 calls) add_vuspsi : 0.55s CPU 0.70s WALL ( 8602 calls) General routines calbec : 0.58s CPU 0.65s WALL ( 8602 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.20s CPU 12.99s WALL ( 395776 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.14s WALL ( 794 calls) Parallel routines fft_scatter : 6.67s CPU 7.19s WALL ( 395799 calls) PWSCF : 45.28s CPU 54.91s WALL This run was terminated on: 18:25:34 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=