Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 4: 4 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: ./KCl.save/ 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 28 18 6 702 368 64 Max 29 19 7 707 387 68 Sum 1041 681 221 25413 13613 2373 bravais-lattice index = 14 lattice parameter (alat) = 6.8673 a.u. unit-cell volume = 323.8555 (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 = 46.0000 Ry charge density cutoff = 278.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.867264 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cl 7.00 35.45300 Cl( 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= 337 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0029674 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0029674 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0029674 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0029674 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0029674 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0029674 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0029674 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0029674 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0029674 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0029674 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0029674 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0029674 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0029674 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0029674 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0029674 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0029674 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0029674 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0029674 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0029674 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0029674 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0029674 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0029674 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0029674 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0029674 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0029674 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0029674 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0029674 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0029674 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0029674 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0029674 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0029674 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0029674 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0029674 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0029674 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0029674 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0029674 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0029674 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0029674 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0029674 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0029674 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0029674 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0029674 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0029674 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0029674 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0029674 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0029674 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0029674 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0029674 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0029674 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0029674 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0029674 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0029674 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0029674 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0029674 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0029674 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0029674 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0029674 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0029674 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0029674 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0029674 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0029674 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0029674 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0029674 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0029674 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0029674 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0029674 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0029674 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0029674 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0029674 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0029674 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0029674 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0029674 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0029674 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0029674 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0029674 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0029674 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0029674 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0029674 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0029674 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0029674 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0029674 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0029674 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0029674 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0029674 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0029674 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0029674 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 92) = ( 0.4919355 0.4919355 -0.0000000), wk = 0.0029674 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0029674 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0029674 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0029674 k( 96) = ( 0.4596774 0.4596774 -0.0000000), wk = 0.0029674 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0029674 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0029674 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0029674 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0029674 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0029674 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0029674 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0029674 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0029674 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0029674 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0029674 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0029674 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0029674 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0029674 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0029674 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0029674 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0029674 k( 113) = ( 0.3225807 0.3225806 -0.0000000), wk = 0.0029674 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0029674 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0029674 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0029674 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0029674 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0029674 k( 119) = ( 0.2741936 0.2741936 -0.0000000), wk = 0.0029674 k( 120) = ( 0.2661290 0.2661290 -0.0000000), wk = 0.0029674 k( 121) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0029674 k( 122) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0029674 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0029674 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0029674 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0029674 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0029674 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0029674 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0029674 k( 129) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0029674 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0029674 k( 131) = ( 0.1774194 0.1774193 -0.0000000), wk = 0.0029674 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0029674 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0029674 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0029674 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0029674 k( 136) = ( 0.1370968 0.1370968 -0.0000000), wk = 0.0029674 k( 137) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0029674 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0029674 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0029674 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0029674 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0029674 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0029674 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0029674 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0029674 k( 145) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0029674 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0029674 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0029674 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0029674 k( 149) = ( 0.0322581 0.0322581 -0.0000000), wk = 0.0029674 k( 150) = ( 0.0241936 0.0241935 -0.0000000), wk = 0.0029674 k( 151) = ( 0.0161290 0.0161290 -0.0000000), wk = 0.0029674 k( 152) = ( 0.0080645 0.0080645 -0.0000000), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0066667 0.0066667 0.0066667), wk = 0.0029674 k( 156) = ( 0.0133333 0.0133333 0.0133333), wk = 0.0029674 k( 157) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0029674 k( 158) = ( 0.0266667 0.0266667 0.0266667), wk = 0.0029674 k( 159) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0029674 k( 160) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0029674 k( 161) = ( 0.0466667 0.0466667 0.0466667), wk = 0.0029674 k( 162) = ( 0.0533333 0.0533333 0.0533333), wk = 0.0029674 k( 163) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0029674 k( 164) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0029674 k( 165) = ( 0.0733333 0.0733333 0.0733333), wk = 0.0029674 k( 166) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0029674 k( 167) = ( 0.0866667 0.0866667 0.0866667), wk = 0.0029674 k( 168) = ( 0.0933333 0.0933333 0.0933333), wk = 0.0029674 k( 169) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0029674 k( 170) = ( 0.1066667 0.1066667 0.1066667), wk = 0.0029674 k( 171) = ( 0.1133333 0.1133333 0.1133333), wk = 0.0029674 k( 172) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0029674 k( 173) = ( 0.1266667 0.1266667 0.1266667), wk = 0.0029674 k( 174) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0029674 k( 175) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0029674 k( 176) = ( 0.1466667 0.1466667 0.1466667), wk = 0.0029674 k( 177) = ( 0.1533333 0.1533333 0.1533333), wk = 0.0029674 k( 178) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0029674 k( 179) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0029674 k( 180) = ( 0.1733333 0.1733333 0.1733333), wk = 0.0029674 k( 181) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0029674 k( 182) = ( 0.1866667 0.1866667 0.1866667), wk = 0.0029674 k( 183) = ( 0.1933333 0.1933333 0.1933333), wk = 0.0029674 k( 184) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0029674 k( 185) = ( 0.2066667 0.2066667 0.2066667), wk = 0.0029674 k( 186) = ( 0.2133333 0.2133333 0.2133333), wk = 0.0029674 k( 187) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0029674 k( 188) = ( 0.2266667 0.2266667 0.2266667), wk = 0.0029674 k( 189) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0029674 k( 190) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0029674 k( 191) = ( 0.2466667 0.2466667 0.2466667), wk = 0.0029674 k( 192) = ( 0.2533333 0.2533333 0.2533333), wk = 0.0029674 k( 193) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0029674 k( 194) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0029674 k( 195) = ( 0.2733333 0.2733333 0.2733333), wk = 0.0029674 k( 196) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0029674 k( 197) = ( 0.2866667 0.2866667 0.2866667), wk = 0.0029674 k( 198) = ( 0.2933333 0.2933333 0.2933333), wk = 0.0029674 k( 199) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0029674 k( 200) = ( 0.3066667 0.3066667 0.3066667), wk = 0.0029674 k( 201) = ( 0.3133333 0.3133333 0.3133333), wk = 0.0029674 k( 202) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0029674 k( 203) = ( 0.3266667 0.3266667 0.3266667), wk = 0.0029674 k( 204) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0029674 k( 205) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0029674 k( 206) = ( 0.3466667 0.3466667 0.3466667), wk = 0.0029674 k( 207) = ( 0.3533333 0.3533333 0.3533333), wk = 0.0029674 k( 208) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0029674 k( 209) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0029674 k( 210) = ( 0.3733333 0.3733333 0.3733333), wk = 0.0029674 k( 211) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0029674 k( 212) = ( 0.3866667 0.3866667 0.3866667), wk = 0.0029674 k( 213) = ( 0.3933333 0.3933333 0.3933333), wk = 0.0029674 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0029674 k( 215) = ( 0.4066667 0.4066667 0.4066667), wk = 0.0029674 k( 216) = ( 0.4133333 0.4133333 0.4133333), wk = 0.0029674 k( 217) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0029674 k( 218) = ( 0.4266667 0.4266667 0.4266667), wk = 0.0029674 k( 219) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0029674 k( 220) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0029674 k( 221) = ( 0.4466667 0.4466667 0.4466667), wk = 0.0029674 k( 222) = ( 0.4533333 0.4533333 0.4533333), wk = 0.0029674 k( 223) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0029674 k( 224) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0029674 k( 225) = ( 0.4733333 0.4733333 0.4733333), wk = 0.0029674 k( 226) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0029674 k( 227) = ( 0.4866667 0.4866667 0.4866667), wk = 0.0029674 k( 228) = ( 0.4933333 0.4933333 0.4933333), wk = 0.0029674 k( 229) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 230) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 231) = ( 0.4919355 0.5000000 0.4919355), wk = 0.0029674 k( 232) = ( 0.4838710 0.5000000 0.4838710), wk = 0.0029674 k( 233) = ( 0.4758064 0.5000000 0.4758064), wk = 0.0029674 k( 234) = ( 0.4677419 0.5000000 0.4677419), wk = 0.0029674 k( 235) = ( 0.4596774 0.5000000 0.4596774), wk = 0.0029674 k( 236) = ( 0.4516129 0.5000000 0.4516129), wk = 0.0029674 k( 237) = ( 0.4435484 0.5000000 0.4435484), wk = 0.0029674 k( 238) = ( 0.4354839 0.5000000 0.4354839), wk = 0.0029674 k( 239) = ( 0.4274193 0.5000000 0.4274193), wk = 0.0029674 k( 240) = ( 0.4193548 0.5000000 0.4193548), wk = 0.0029674 k( 241) = ( 0.4112903 0.5000000 0.4112903), wk = 0.0029674 k( 242) = ( 0.4032258 0.5000000 0.4032258), wk = 0.0029674 k( 243) = ( 0.3951613 0.5000000 0.3951613), wk = 0.0029674 k( 244) = ( 0.3870968 0.5000000 0.3870968), wk = 0.0029674 k( 245) = ( 0.3790323 0.5000000 0.3790323), wk = 0.0029674 k( 246) = ( 0.3709677 0.5000000 0.3709677), wk = 0.0029674 k( 247) = ( 0.3629032 0.5000000 0.3629032), wk = 0.0029674 k( 248) = ( 0.3548387 0.5000000 0.3548387), wk = 0.0029674 k( 249) = ( 0.3467742 0.5000000 0.3467742), wk = 0.0029674 k( 250) = ( 0.3387097 0.5000000 0.3387097), wk = 0.0029674 k( 251) = ( 0.3306452 0.5000000 0.3306452), wk = 0.0029674 k( 252) = ( 0.3225807 0.5000000 0.3225806), wk = 0.0029674 k( 253) = ( 0.3145161 0.5000000 0.3145161), wk = 0.0029674 k( 254) = ( 0.3064516 0.5000000 0.3064516), wk = 0.0029674 k( 255) = ( 0.2983871 0.5000000 0.2983871), wk = 0.0029674 k( 256) = ( 0.2903226 0.5000000 0.2903226), wk = 0.0029674 k( 257) = ( 0.2822581 0.5000000 0.2822581), wk = 0.0029674 k( 258) = ( 0.2741936 0.5000000 0.2741935), wk = 0.0029674 k( 259) = ( 0.2661290 0.5000000 0.2661290), wk = 0.0029674 k( 260) = ( 0.2580645 0.5000000 0.2580645), wk = 0.0029674 k( 261) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0029674 k( 262) = ( 0.2419355 0.5000000 0.2419355), wk = 0.0029674 k( 263) = ( 0.2338710 0.5000000 0.2338710), wk = 0.0029674 k( 264) = ( 0.2258064 0.5000000 0.2258064), wk = 0.0029674 k( 265) = ( 0.2177419 0.5000000 0.2177419), wk = 0.0029674 k( 266) = ( 0.2096774 0.5000000 0.2096774), wk = 0.0029674 k( 267) = ( 0.2016129 0.5000000 0.2016129), wk = 0.0029674 k( 268) = ( 0.1935484 0.5000000 0.1935484), wk = 0.0029674 k( 269) = ( 0.1854839 0.5000000 0.1854839), wk = 0.0029674 k( 270) = ( 0.1774194 0.5000000 0.1774193), wk = 0.0029674 k( 271) = ( 0.1693548 0.5000000 0.1693548), wk = 0.0029674 k( 272) = ( 0.1612903 0.5000000 0.1612903), wk = 0.0029674 k( 273) = ( 0.1532258 0.5000000 0.1532258), wk = 0.0029674 k( 274) = ( 0.1451613 0.5000000 0.1451613), wk = 0.0029674 k( 275) = ( 0.1370968 0.5000000 0.1370968), wk = 0.0029674 k( 276) = ( 0.1290323 0.5000000 0.1290323), wk = 0.0029674 k( 277) = ( 0.1209677 0.5000000 0.1209677), wk = 0.0029674 k( 278) = ( 0.1129032 0.5000000 0.1129032), wk = 0.0029674 k( 279) = ( 0.1048387 0.5000000 0.1048387), wk = 0.0029674 k( 280) = ( 0.0967742 0.5000000 0.0967742), wk = 0.0029674 k( 281) = ( 0.0887097 0.5000000 0.0887097), wk = 0.0029674 k( 282) = ( 0.0806452 0.5000000 0.0806452), wk = 0.0029674 k( 283) = ( 0.0725806 0.5000000 0.0725806), wk = 0.0029674 k( 284) = ( 0.0645161 0.5000000 0.0645161), wk = 0.0029674 k( 285) = ( 0.0564516 0.5000000 0.0564516), wk = 0.0029674 k( 286) = ( 0.0483871 0.5000000 0.0483871), wk = 0.0029674 k( 287) = ( 0.0403226 0.5000000 0.0403226), wk = 0.0029674 k( 288) = ( 0.0322581 0.5000000 0.0322581), wk = 0.0029674 k( 289) = ( 0.0241936 0.5000000 0.0241935), wk = 0.0029674 k( 290) = ( 0.0161290 0.5000000 0.0161290), wk = 0.0029674 k( 291) = ( 0.0080645 0.5000000 0.0080645), wk = 0.0029674 k( 292) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029674 k( 293) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029674 k( 294) = ( 0.5000000 0.5000000 0.0113636), wk = 0.0029674 k( 295) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0029674 k( 296) = ( 0.5000000 0.5000000 0.0340909), wk = 0.0029674 k( 297) = ( 0.5000000 0.5000000 0.0454545), wk = 0.0029674 k( 298) = ( 0.5000000 0.5000000 0.0568182), wk = 0.0029674 k( 299) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0029674 k( 300) = ( 0.5000000 0.5000000 0.0795454), wk = 0.0029674 k( 301) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0029674 k( 302) = ( 0.5000000 0.5000000 0.1022727), wk = 0.0029674 k( 303) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0029674 k( 304) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0029674 k( 305) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0029674 k( 306) = ( 0.5000000 0.5000000 0.1477273), wk = 0.0029674 k( 307) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0029674 k( 308) = ( 0.5000000 0.5000000 0.1704545), wk = 0.0029674 k( 309) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0029674 k( 310) = ( 0.5000000 0.5000000 0.1931818), wk = 0.0029674 k( 311) = ( 0.5000000 0.5000000 0.2045454), wk = 0.0029674 k( 312) = ( 0.5000000 0.5000000 0.2159091), wk = 0.0029674 k( 313) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0029674 k( 314) = ( 0.5000000 0.5000000 0.2386364), wk = 0.0029674 k( 315) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0029674 k( 316) = ( 0.5000000 0.5000000 0.2613636), wk = 0.0029674 k( 317) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0029674 k( 318) = ( 0.5000000 0.5000000 0.2840909), wk = 0.0029674 k( 319) = ( 0.5000000 0.5000000 0.2954545), wk = 0.0029674 k( 320) = ( 0.5000000 0.5000000 0.3068182), wk = 0.0029674 k( 321) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0029674 k( 322) = ( 0.5000000 0.5000000 0.3295454), wk = 0.0029674 k( 323) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0029674 k( 324) = ( 0.5000000 0.5000000 0.3522727), wk = 0.0029674 k( 325) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0029674 k( 326) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0029674 k( 327) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0029674 k( 328) = ( 0.5000000 0.5000000 0.3977273), wk = 0.0029674 k( 329) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0029674 k( 330) = ( 0.5000000 0.5000000 0.4204545), wk = 0.0029674 k( 331) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0029674 k( 332) = ( 0.5000000 0.5000000 0.4431818), wk = 0.0029674 k( 333) = ( 0.5000000 0.5000000 0.4545454), wk = 0.0029674 k( 334) = ( 0.5000000 0.5000000 0.4659091), wk = 0.0029674 k( 335) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0029674 k( 336) = ( 0.5000000 0.5000000 0.4886364), wk = 0.0029674 k( 337) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 2) = ( 0.0000000 0.0113636 0.0000000), wk = 0.0029674 k( 3) = ( 0.0000000 0.0227273 0.0000000), wk = 0.0029674 k( 4) = ( 0.0000000 0.0340909 0.0000000), wk = 0.0029674 k( 5) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0029674 k( 6) = ( 0.0000000 0.0568182 0.0000000), wk = 0.0029674 k( 7) = ( 0.0000000 0.0681818 0.0000000), wk = 0.0029674 k( 8) = ( 0.0000000 0.0795455 0.0000000), wk = 0.0029674 k( 9) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0029674 k( 10) = ( 0.0000000 0.1022727 0.0000000), wk = 0.0029674 k( 11) = ( 0.0000000 0.1136364 0.0000000), wk = 0.0029674 k( 12) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0029674 k( 13) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0029674 k( 14) = ( 0.0000000 0.1477273 0.0000000), wk = 0.0029674 k( 15) = ( 0.0000000 0.1590909 0.0000000), wk = 0.0029674 k( 16) = ( 0.0000000 0.1704546 0.0000000), wk = 0.0029674 k( 17) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0029674 k( 18) = ( 0.0000000 0.1931818 0.0000000), wk = 0.0029674 k( 19) = ( 0.0000000 0.2045454 0.0000000), wk = 0.0029674 k( 20) = ( 0.0000000 0.2159091 0.0000000), wk = 0.0029674 k( 21) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0029674 k( 22) = ( 0.0000000 0.2386364 0.0000000), wk = 0.0029674 k( 23) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0029674 k( 24) = ( 0.0000000 0.2613636 0.0000000), wk = 0.0029674 k( 25) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0029674 k( 26) = ( 0.0000000 0.2840909 0.0000000), wk = 0.0029674 k( 27) = ( 0.0000000 0.2954545 0.0000000), wk = 0.0029674 k( 28) = ( 0.0000000 0.3068182 0.0000000), wk = 0.0029674 k( 29) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0029674 k( 30) = ( 0.0000000 0.3295455 0.0000000), wk = 0.0029674 k( 31) = ( 0.0000000 0.3409091 0.0000000), wk = 0.0029674 k( 32) = ( 0.0000000 0.3522727 0.0000000), wk = 0.0029674 k( 33) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0029674 k( 34) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0029674 k( 35) = ( 0.0000000 0.3863636 0.0000000), wk = 0.0029674 k( 36) = ( 0.0000000 0.3977273 0.0000000), wk = 0.0029674 k( 37) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0029674 k( 38) = ( 0.0000000 0.4204545 0.0000000), wk = 0.0029674 k( 39) = ( 0.0000000 0.4318182 0.0000000), wk = 0.0029674 k( 40) = ( 0.0000000 0.4431818 0.0000000), wk = 0.0029674 k( 41) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0029674 k( 42) = ( 0.0000000 0.4659091 0.0000000), wk = 0.0029674 k( 43) = ( 0.0000000 0.4772727 0.0000000), wk = 0.0029674 k( 44) = ( 0.0000000 0.4886364 0.0000000), wk = 0.0029674 k( 45) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029674 k( 46) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029674 k( 47) = ( 0.0113636 0.5000000 0.0000000), wk = 0.0029674 k( 48) = ( 0.0227273 0.5000000 0.0000000), wk = 0.0029674 k( 49) = ( 0.0340909 0.5000000 0.0000000), wk = 0.0029674 k( 50) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0029674 k( 51) = ( 0.0568182 0.5000000 0.0000000), wk = 0.0029674 k( 52) = ( 0.0681818 0.5000000 0.0000000), wk = 0.0029674 k( 53) = ( 0.0795455 0.5000000 0.0000000), wk = 0.0029674 k( 54) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0029674 k( 55) = ( 0.1022727 0.5000000 0.0000000), wk = 0.0029674 k( 56) = ( 0.1136364 0.5000000 0.0000000), wk = 0.0029674 k( 57) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0029674 k( 58) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0029674 k( 59) = ( 0.1477273 0.5000000 0.0000000), wk = 0.0029674 k( 60) = ( 0.1590909 0.5000000 0.0000000), wk = 0.0029674 k( 61) = ( 0.1704546 0.5000000 0.0000000), wk = 0.0029674 k( 62) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0029674 k( 63) = ( 0.1931818 0.5000000 0.0000000), wk = 0.0029674 k( 64) = ( 0.2045454 0.5000000 0.0000000), wk = 0.0029674 k( 65) = ( 0.2159091 0.5000000 0.0000000), wk = 0.0029674 k( 66) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0029674 k( 67) = ( 0.2386364 0.5000000 0.0000000), wk = 0.0029674 k( 68) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0029674 k( 69) = ( 0.2613636 0.5000000 0.0000000), wk = 0.0029674 k( 70) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0029674 k( 71) = ( 0.2840909 0.5000000 0.0000000), wk = 0.0029674 k( 72) = ( 0.2954545 0.5000000 0.0000000), wk = 0.0029674 k( 73) = ( 0.3068182 0.5000000 0.0000000), wk = 0.0029674 k( 74) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0029674 k( 75) = ( 0.3295455 0.5000000 0.0000000), wk = 0.0029674 k( 76) = ( 0.3409091 0.5000000 0.0000000), wk = 0.0029674 k( 77) = ( 0.3522727 0.5000000 0.0000000), wk = 0.0029674 k( 78) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0029674 k( 79) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0029674 k( 80) = ( 0.3863636 0.5000000 0.0000000), wk = 0.0029674 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0029674 k( 82) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0029674 k( 83) = ( 0.4204545 0.5000000 0.0000000), wk = 0.0029674 k( 84) = ( 0.4318182 0.5000000 0.0000000), wk = 0.0029674 k( 85) = ( 0.4431818 0.5000000 0.0000000), wk = 0.0029674 k( 86) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0029674 k( 87) = ( 0.4659091 0.5000000 0.0000000), wk = 0.0029674 k( 88) = ( 0.4772727 0.5000000 0.0000000), wk = 0.0029674 k( 89) = ( 0.4886364 0.5000000 0.0000000), wk = 0.0029674 k( 90) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029674 k( 91) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029674 k( 92) = ( 0.4919355 0.4919355 0.0000000), wk = 0.0029674 k( 93) = ( 0.4838710 0.4838710 0.0000000), wk = 0.0029674 k( 94) = ( 0.4758064 0.4758064 0.0000000), wk = 0.0029674 k( 95) = ( 0.4677419 0.4677419 0.0000000), wk = 0.0029674 k( 96) = ( 0.4596774 0.4596774 0.0000000), wk = 0.0029674 k( 97) = ( 0.4516129 0.4516129 0.0000000), wk = 0.0029674 k( 98) = ( 0.4435484 0.4435484 0.0000000), wk = 0.0029674 k( 99) = ( 0.4354839 0.4354839 0.0000000), wk = 0.0029674 k( 100) = ( 0.4274193 0.4274193 0.0000000), wk = 0.0029674 k( 101) = ( 0.4193548 0.4193548 0.0000000), wk = 0.0029674 k( 102) = ( 0.4112903 0.4112903 0.0000000), wk = 0.0029674 k( 103) = ( 0.4032258 0.4032258 0.0000000), wk = 0.0029674 k( 104) = ( 0.3951613 0.3951613 0.0000000), wk = 0.0029674 k( 105) = ( 0.3870968 0.3870968 0.0000000), wk = 0.0029674 k( 106) = ( 0.3790323 0.3790323 0.0000000), wk = 0.0029674 k( 107) = ( 0.3709677 0.3709677 0.0000000), wk = 0.0029674 k( 108) = ( 0.3629032 0.3629032 0.0000000), wk = 0.0029674 k( 109) = ( 0.3548387 0.3548387 0.0000000), wk = 0.0029674 k( 110) = ( 0.3467742 0.3467742 0.0000000), wk = 0.0029674 k( 111) = ( 0.3387097 0.3387097 0.0000000), wk = 0.0029674 k( 112) = ( 0.3306452 0.3306452 0.0000000), wk = 0.0029674 k( 113) = ( 0.3225807 0.3225807 0.0000000), wk = 0.0029674 k( 114) = ( 0.3145161 0.3145161 0.0000000), wk = 0.0029674 k( 115) = ( 0.3064516 0.3064516 0.0000000), wk = 0.0029674 k( 116) = ( 0.2983871 0.2983871 0.0000000), wk = 0.0029674 k( 117) = ( 0.2903226 0.2903226 0.0000000), wk = 0.0029674 k( 118) = ( 0.2822581 0.2822581 0.0000000), wk = 0.0029674 k( 119) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0029674 k( 120) = ( 0.2661290 0.2661290 0.0000000), wk = 0.0029674 k( 121) = ( 0.2580645 0.2580645 0.0000000), wk = 0.0029674 k( 122) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0029674 k( 123) = ( 0.2419355 0.2419355 0.0000000), wk = 0.0029674 k( 124) = ( 0.2338710 0.2338710 0.0000000), wk = 0.0029674 k( 125) = ( 0.2258064 0.2258064 0.0000000), wk = 0.0029674 k( 126) = ( 0.2177419 0.2177419 0.0000000), wk = 0.0029674 k( 127) = ( 0.2096774 0.2096774 0.0000000), wk = 0.0029674 k( 128) = ( 0.2016129 0.2016129 0.0000000), wk = 0.0029674 k( 129) = ( 0.1935484 0.1935484 0.0000000), wk = 0.0029674 k( 130) = ( 0.1854839 0.1854839 0.0000000), wk = 0.0029674 k( 131) = ( 0.1774194 0.1774194 0.0000000), wk = 0.0029674 k( 132) = ( 0.1693548 0.1693548 0.0000000), wk = 0.0029674 k( 133) = ( 0.1612903 0.1612903 0.0000000), wk = 0.0029674 k( 134) = ( 0.1532258 0.1532258 0.0000000), wk = 0.0029674 k( 135) = ( 0.1451613 0.1451613 0.0000000), wk = 0.0029674 k( 136) = ( 0.1370968 0.1370968 0.0000000), wk = 0.0029674 k( 137) = ( 0.1290323 0.1290323 0.0000000), wk = 0.0029674 k( 138) = ( 0.1209677 0.1209677 0.0000000), wk = 0.0029674 k( 139) = ( 0.1129032 0.1129032 0.0000000), wk = 0.0029674 k( 140) = ( 0.1048387 0.1048387 0.0000000), wk = 0.0029674 k( 141) = ( 0.0967742 0.0967742 0.0000000), wk = 0.0029674 k( 142) = ( 0.0887097 0.0887097 0.0000000), wk = 0.0029674 k( 143) = ( 0.0806452 0.0806452 0.0000000), wk = 0.0029674 k( 144) = ( 0.0725806 0.0725806 0.0000000), wk = 0.0029674 k( 145) = ( 0.0645161 0.0645161 0.0000000), wk = 0.0029674 k( 146) = ( 0.0564516 0.0564516 0.0000000), wk = 0.0029674 k( 147) = ( 0.0483871 0.0483871 0.0000000), wk = 0.0029674 k( 148) = ( 0.0403226 0.0403226 0.0000000), wk = 0.0029674 k( 149) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0029674 k( 150) = ( 0.0241936 0.0241936 0.0000000), wk = 0.0029674 k( 151) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0029674 k( 152) = ( 0.0080645 0.0080645 0.0000000), wk = 0.0029674 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029674 k( 155) = ( 0.0066667 0.0066667 0.0066667), wk = 0.0029674 k( 156) = ( 0.0133333 0.0133333 0.0133333), wk = 0.0029674 k( 157) = ( 0.0200000 0.0200000 0.0200000), wk = 0.0029674 k( 158) = ( 0.0266667 0.0266667 0.0266667), wk = 0.0029674 k( 159) = ( 0.0333333 0.0333333 0.0333333), wk = 0.0029674 k( 160) = ( 0.0400000 0.0400000 0.0400000), wk = 0.0029674 k( 161) = ( 0.0466667 0.0466667 0.0466667), wk = 0.0029674 k( 162) = ( 0.0533333 0.0533333 0.0533333), wk = 0.0029674 k( 163) = ( 0.0600000 0.0600000 0.0600000), wk = 0.0029674 k( 164) = ( 0.0666667 0.0666667 0.0666667), wk = 0.0029674 k( 165) = ( 0.0733333 0.0733333 0.0733333), wk = 0.0029674 k( 166) = ( 0.0800000 0.0800000 0.0800000), wk = 0.0029674 k( 167) = ( 0.0866667 0.0866667 0.0866667), wk = 0.0029674 k( 168) = ( 0.0933333 0.0933333 0.0933333), wk = 0.0029674 k( 169) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0029674 k( 170) = ( 0.1066667 0.1066667 0.1066667), wk = 0.0029674 k( 171) = ( 0.1133333 0.1133333 0.1133333), wk = 0.0029674 k( 172) = ( 0.1200000 0.1200000 0.1200000), wk = 0.0029674 k( 173) = ( 0.1266667 0.1266667 0.1266667), wk = 0.0029674 k( 174) = ( 0.1333333 0.1333333 0.1333333), wk = 0.0029674 k( 175) = ( 0.1400000 0.1400000 0.1400000), wk = 0.0029674 k( 176) = ( 0.1466667 0.1466667 0.1466667), wk = 0.0029674 k( 177) = ( 0.1533333 0.1533333 0.1533333), wk = 0.0029674 k( 178) = ( 0.1600000 0.1600000 0.1600000), wk = 0.0029674 k( 179) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0029674 k( 180) = ( 0.1733333 0.1733333 0.1733333), wk = 0.0029674 k( 181) = ( 0.1800000 0.1800000 0.1800000), wk = 0.0029674 k( 182) = ( 0.1866667 0.1866667 0.1866667), wk = 0.0029674 k( 183) = ( 0.1933333 0.1933333 0.1933333), wk = 0.0029674 k( 184) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0029674 k( 185) = ( 0.2066667 0.2066667 0.2066667), wk = 0.0029674 k( 186) = ( 0.2133333 0.2133333 0.2133333), wk = 0.0029674 k( 187) = ( 0.2200000 0.2200000 0.2200000), wk = 0.0029674 k( 188) = ( 0.2266667 0.2266667 0.2266667), wk = 0.0029674 k( 189) = ( 0.2333333 0.2333333 0.2333333), wk = 0.0029674 k( 190) = ( 0.2400000 0.2400000 0.2400000), wk = 0.0029674 k( 191) = ( 0.2466667 0.2466667 0.2466667), wk = 0.0029674 k( 192) = ( 0.2533333 0.2533333 0.2533333), wk = 0.0029674 k( 193) = ( 0.2600000 0.2600000 0.2600000), wk = 0.0029674 k( 194) = ( 0.2666667 0.2666667 0.2666667), wk = 0.0029674 k( 195) = ( 0.2733333 0.2733333 0.2733333), wk = 0.0029674 k( 196) = ( 0.2800000 0.2800000 0.2800000), wk = 0.0029674 k( 197) = ( 0.2866667 0.2866667 0.2866667), wk = 0.0029674 k( 198) = ( 0.2933333 0.2933333 0.2933333), wk = 0.0029674 k( 199) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0029674 k( 200) = ( 0.3066667 0.3066667 0.3066667), wk = 0.0029674 k( 201) = ( 0.3133333 0.3133333 0.3133333), wk = 0.0029674 k( 202) = ( 0.3200000 0.3200000 0.3200000), wk = 0.0029674 k( 203) = ( 0.3266667 0.3266667 0.3266667), wk = 0.0029674 k( 204) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0029674 k( 205) = ( 0.3400000 0.3400000 0.3400000), wk = 0.0029674 k( 206) = ( 0.3466667 0.3466667 0.3466667), wk = 0.0029674 k( 207) = ( 0.3533333 0.3533333 0.3533333), wk = 0.0029674 k( 208) = ( 0.3600000 0.3600000 0.3600000), wk = 0.0029674 k( 209) = ( 0.3666667 0.3666667 0.3666667), wk = 0.0029674 k( 210) = ( 0.3733333 0.3733333 0.3733333), wk = 0.0029674 k( 211) = ( 0.3800000 0.3800000 0.3800000), wk = 0.0029674 k( 212) = ( 0.3866667 0.3866667 0.3866667), wk = 0.0029674 k( 213) = ( 0.3933333 0.3933333 0.3933333), wk = 0.0029674 k( 214) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0029674 k( 215) = ( 0.4066667 0.4066667 0.4066667), wk = 0.0029674 k( 216) = ( 0.4133333 0.4133333 0.4133333), wk = 0.0029674 k( 217) = ( 0.4200000 0.4200000 0.4200000), wk = 0.0029674 k( 218) = ( 0.4266667 0.4266667 0.4266667), wk = 0.0029674 k( 219) = ( 0.4333333 0.4333333 0.4333333), wk = 0.0029674 k( 220) = ( 0.4400000 0.4400000 0.4400000), wk = 0.0029674 k( 221) = ( 0.4466667 0.4466667 0.4466667), wk = 0.0029674 k( 222) = ( 0.4533333 0.4533333 0.4533333), wk = 0.0029674 k( 223) = ( 0.4600000 0.4600000 0.4600000), wk = 0.0029674 k( 224) = ( 0.4666667 0.4666667 0.4666667), wk = 0.0029674 k( 225) = ( 0.4733333 0.4733333 0.4733333), wk = 0.0029674 k( 226) = ( 0.4800000 0.4800000 0.4800000), wk = 0.0029674 k( 227) = ( 0.4866667 0.4866667 0.4866667), wk = 0.0029674 k( 228) = ( 0.4933333 0.4933333 0.4933333), wk = 0.0029674 k( 229) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 230) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 k( 231) = ( 0.4919355 0.5000000 0.4919355), wk = 0.0029674 k( 232) = ( 0.4838710 0.5000000 0.4838710), wk = 0.0029674 k( 233) = ( 0.4758064 0.5000000 0.4758064), wk = 0.0029674 k( 234) = ( 0.4677419 0.5000000 0.4677419), wk = 0.0029674 k( 235) = ( 0.4596774 0.5000000 0.4596774), wk = 0.0029674 k( 236) = ( 0.4516129 0.5000000 0.4516129), wk = 0.0029674 k( 237) = ( 0.4435484 0.5000000 0.4435484), wk = 0.0029674 k( 238) = ( 0.4354839 0.5000000 0.4354839), wk = 0.0029674 k( 239) = ( 0.4274193 0.5000000 0.4274193), wk = 0.0029674 k( 240) = ( 0.4193548 0.5000000 0.4193548), wk = 0.0029674 k( 241) = ( 0.4112903 0.5000000 0.4112903), wk = 0.0029674 k( 242) = ( 0.4032258 0.5000000 0.4032258), wk = 0.0029674 k( 243) = ( 0.3951613 0.5000000 0.3951613), wk = 0.0029674 k( 244) = ( 0.3870968 0.5000000 0.3870968), wk = 0.0029674 k( 245) = ( 0.3790323 0.5000000 0.3790323), wk = 0.0029674 k( 246) = ( 0.3709677 0.5000000 0.3709677), wk = 0.0029674 k( 247) = ( 0.3629032 0.5000000 0.3629032), wk = 0.0029674 k( 248) = ( 0.3548387 0.5000000 0.3548387), wk = 0.0029674 k( 249) = ( 0.3467742 0.5000000 0.3467742), wk = 0.0029674 k( 250) = ( 0.3387097 0.5000000 0.3387097), wk = 0.0029674 k( 251) = ( 0.3306452 0.5000000 0.3306452), wk = 0.0029674 k( 252) = ( 0.3225807 0.5000000 0.3225807), wk = 0.0029674 k( 253) = ( 0.3145161 0.5000000 0.3145161), wk = 0.0029674 k( 254) = ( 0.3064516 0.5000000 0.3064516), wk = 0.0029674 k( 255) = ( 0.2983871 0.5000000 0.2983871), wk = 0.0029674 k( 256) = ( 0.2903226 0.5000000 0.2903226), wk = 0.0029674 k( 257) = ( 0.2822581 0.5000000 0.2822581), wk = 0.0029674 k( 258) = ( 0.2741936 0.5000000 0.2741936), wk = 0.0029674 k( 259) = ( 0.2661290 0.5000000 0.2661290), wk = 0.0029674 k( 260) = ( 0.2580645 0.5000000 0.2580645), wk = 0.0029674 k( 261) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0029674 k( 262) = ( 0.2419355 0.5000000 0.2419355), wk = 0.0029674 k( 263) = ( 0.2338710 0.5000000 0.2338710), wk = 0.0029674 k( 264) = ( 0.2258064 0.5000000 0.2258064), wk = 0.0029674 k( 265) = ( 0.2177419 0.5000000 0.2177419), wk = 0.0029674 k( 266) = ( 0.2096774 0.5000000 0.2096774), wk = 0.0029674 k( 267) = ( 0.2016129 0.5000000 0.2016129), wk = 0.0029674 k( 268) = ( 0.1935484 0.5000000 0.1935484), wk = 0.0029674 k( 269) = ( 0.1854839 0.5000000 0.1854839), wk = 0.0029674 k( 270) = ( 0.1774194 0.5000000 0.1774194), wk = 0.0029674 k( 271) = ( 0.1693548 0.5000000 0.1693548), wk = 0.0029674 k( 272) = ( 0.1612903 0.5000000 0.1612903), wk = 0.0029674 k( 273) = ( 0.1532258 0.5000000 0.1532258), wk = 0.0029674 k( 274) = ( 0.1451613 0.5000000 0.1451613), wk = 0.0029674 k( 275) = ( 0.1370968 0.5000000 0.1370968), wk = 0.0029674 k( 276) = ( 0.1290323 0.5000000 0.1290323), wk = 0.0029674 k( 277) = ( 0.1209677 0.5000000 0.1209677), wk = 0.0029674 k( 278) = ( 0.1129032 0.5000000 0.1129032), wk = 0.0029674 k( 279) = ( 0.1048387 0.5000000 0.1048387), wk = 0.0029674 k( 280) = ( 0.0967742 0.5000000 0.0967742), wk = 0.0029674 k( 281) = ( 0.0887097 0.5000000 0.0887097), wk = 0.0029674 k( 282) = ( 0.0806452 0.5000000 0.0806452), wk = 0.0029674 k( 283) = ( 0.0725806 0.5000000 0.0725806), wk = 0.0029674 k( 284) = ( 0.0645161 0.5000000 0.0645161), wk = 0.0029674 k( 285) = ( 0.0564516 0.5000000 0.0564516), wk = 0.0029674 k( 286) = ( 0.0483871 0.5000000 0.0483871), wk = 0.0029674 k( 287) = ( 0.0403226 0.5000000 0.0403226), wk = 0.0029674 k( 288) = ( 0.0322581 0.5000000 0.0322581), wk = 0.0029674 k( 289) = ( 0.0241936 0.5000000 0.0241936), wk = 0.0029674 k( 290) = ( 0.0161290 0.5000000 0.0161290), wk = 0.0029674 k( 291) = ( 0.0080645 0.5000000 0.0080645), wk = 0.0029674 k( 292) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029674 k( 293) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029674 k( 294) = ( 0.5000000 0.5000000 0.0113636), wk = 0.0029674 k( 295) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0029674 k( 296) = ( 0.5000000 0.5000000 0.0340909), wk = 0.0029674 k( 297) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0029674 k( 298) = ( 0.5000000 0.5000000 0.0568182), wk = 0.0029674 k( 299) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0029674 k( 300) = ( 0.5000000 0.5000000 0.0795455), wk = 0.0029674 k( 301) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0029674 k( 302) = ( 0.5000000 0.5000000 0.1022727), wk = 0.0029674 k( 303) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0029674 k( 304) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0029674 k( 305) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0029674 k( 306) = ( 0.5000000 0.5000000 0.1477273), wk = 0.0029674 k( 307) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0029674 k( 308) = ( 0.5000000 0.5000000 0.1704546), wk = 0.0029674 k( 309) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0029674 k( 310) = ( 0.5000000 0.5000000 0.1931818), wk = 0.0029674 k( 311) = ( 0.5000000 0.5000000 0.2045454), wk = 0.0029674 k( 312) = ( 0.5000000 0.5000000 0.2159091), wk = 0.0029674 k( 313) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0029674 k( 314) = ( 0.5000000 0.5000000 0.2386364), wk = 0.0029674 k( 315) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0029674 k( 316) = ( 0.5000000 0.5000000 0.2613636), wk = 0.0029674 k( 317) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0029674 k( 318) = ( 0.5000000 0.5000000 0.2840909), wk = 0.0029674 k( 319) = ( 0.5000000 0.5000000 0.2954545), wk = 0.0029674 k( 320) = ( 0.5000000 0.5000000 0.3068182), wk = 0.0029674 k( 321) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0029674 k( 322) = ( 0.5000000 0.5000000 0.3295455), wk = 0.0029674 k( 323) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0029674 k( 324) = ( 0.5000000 0.5000000 0.3522727), wk = 0.0029674 k( 325) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0029674 k( 326) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0029674 k( 327) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0029674 k( 328) = ( 0.5000000 0.5000000 0.3977273), wk = 0.0029674 k( 329) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0029674 k( 330) = ( 0.5000000 0.5000000 0.4204545), wk = 0.0029674 k( 331) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0029674 k( 332) = ( 0.5000000 0.5000000 0.4431818), wk = 0.0029674 k( 333) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0029674 k( 334) = ( 0.5000000 0.5000000 0.4659091), wk = 0.0029674 k( 335) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0029674 k( 336) = ( 0.5000000 0.5000000 0.4886364), wk = 0.0029674 k( 337) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029674 Dense grid: 25413 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 13613 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 104, 24) NL pseudopotentials 0.05 Mb ( 52, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 707) G-vector shells 0.00 Mb ( 197) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.15 Mb ( 104, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000006 0.000000 The potential is recalculated from file : ./KCl.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 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.1 secs Computing kpt #: 5 total cpu time spent up to now is 3.3 secs Computing kpt #: 6 total cpu time spent up to now is 3.6 secs Computing kpt #: 7 total cpu time spent up to now is 3.8 secs Computing kpt #: 8 total cpu time spent up to now is 4.1 secs Computing kpt #: 9 total cpu time spent up to now is 4.3 secs Computing kpt #: 10 total cpu time spent up to now is 4.7 secs Computing kpt #: 11 total cpu time spent up to now is 5.0 secs Computing kpt #: 12 total cpu time spent up to now is 5.1 secs Computing kpt #: 13 total cpu time spent up to now is 5.3 secs Computing kpt #: 14 total cpu time spent up to now is 5.6 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.0 secs Computing kpt #: 17 total cpu time spent up to now is 6.2 secs Computing kpt #: 18 total cpu time spent up to now is 6.4 secs Computing kpt #: 19 total cpu time spent up to now is 6.5 secs Computing kpt #: 20 total cpu time spent up to now is 6.7 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.0 secs Computing kpt #: 23 total cpu time spent up to now is 7.1 secs Computing kpt #: 24 total cpu time spent up to now is 7.4 secs Computing kpt #: 25 total cpu time spent up to now is 7.6 secs Computing kpt #: 26 total cpu time spent up to now is 7.8 secs Computing kpt #: 27 total cpu time spent up to now is 8.0 secs Computing kpt #: 28 total cpu time spent up to now is 8.2 secs Computing kpt #: 29 total cpu time spent up to now is 8.4 secs Computing kpt #: 30 total cpu time spent up to now is 8.6 secs Computing kpt #: 31 total cpu time spent up to now is 9.0 secs Computing kpt #: 32 total cpu time spent up to now is 9.4 secs Computing kpt #: 33 total cpu time spent up to now is 9.6 secs Computing kpt #: 34 total cpu time spent up to now is 9.7 secs Computing kpt #: 35 total cpu time spent up to now is 9.9 secs Computing kpt #: 36 total cpu time spent up to now is 10.1 secs Computing kpt #: 37 total cpu time spent up to now is 10.2 secs Computing kpt #: 38 total cpu time spent up to now is 10.4 secs Computing kpt #: 39 total cpu time spent up to now is 10.5 secs Computing kpt #: 40 total cpu time spent up to now is 10.7 secs Computing kpt #: 41 total cpu time spent up to now is 10.8 secs Computing kpt #: 42 total cpu time spent up to now is 10.9 secs Computing kpt #: 43 total cpu time spent up to now is 11.1 secs Computing kpt #: 44 total cpu time spent up to now is 11.2 secs Computing kpt #: 45 total cpu time spent up to now is 11.3 secs Computing kpt #: 46 total cpu time spent up to now is 11.5 secs Computing kpt #: 47 total cpu time spent up to now is 11.6 secs Computing kpt #: 48 total cpu time spent up to now is 11.7 secs Computing kpt #: 49 total cpu time spent up to now is 11.9 secs Computing kpt #: 50 total cpu time spent up to now is 12.0 secs Computing kpt #: 51 total cpu time spent up to now is 12.1 secs Computing kpt #: 52 total cpu time spent up to now is 12.2 secs Computing kpt #: 53 total cpu time spent up to now is 12.3 secs Computing kpt #: 54 total cpu time spent up to now is 12.4 secs Computing kpt #: 55 total cpu time spent up to now is 12.5 secs Computing kpt #: 56 total cpu time spent up to now is 12.7 secs Computing kpt #: 57 total cpu time spent up to now is 12.8 secs Computing kpt #: 58 total cpu time spent up to now is 12.9 secs Computing kpt #: 59 total cpu time spent up to now is 13.1 secs Computing kpt #: 60 total cpu time spent up to now is 13.2 secs Computing kpt #: 61 total cpu time spent up to now is 13.4 secs Computing kpt #: 62 total cpu time spent up to now is 13.5 secs Computing kpt #: 63 total cpu time spent up to now is 13.7 secs Computing kpt #: 64 total cpu time spent up to now is 13.8 secs Computing kpt #: 65 total cpu time spent up to now is 13.9 secs Computing kpt #: 66 total cpu time spent up to now is 14.1 secs Computing kpt #: 67 total cpu time spent up to now is 14.2 secs Computing kpt #: 68 total cpu time spent up to now is 14.3 secs Computing kpt #: 69 total cpu time spent up to now is 14.5 secs Computing kpt #: 70 total cpu time spent up to now is 14.6 secs Computing kpt #: 71 total cpu time spent up to now is 14.7 secs Computing kpt #: 72 total cpu time spent up to now is 14.8 secs Computing kpt #: 73 total cpu time spent up to now is 14.9 secs Computing kpt #: 74 total cpu time spent up to now is 15.1 secs Computing kpt #: 75 total cpu time spent up to now is 15.2 secs Computing kpt #: 76 total cpu time spent up to now is 15.3 secs Computing kpt #: 77 total cpu time spent up to now is 15.4 secs Computing kpt #: 78 total cpu time spent up to now is 15.5 secs Computing kpt #: 79 total cpu time spent up to now is 15.6 secs Computing kpt #: 80 total cpu time spent up to now is 15.8 secs Computing kpt #: 81 total cpu time spent up to now is 15.9 secs Computing kpt #: 82 total cpu time spent up to now is 16.0 secs Computing kpt #: 83 total cpu time spent up to now is 16.2 secs Computing kpt #: 84 total cpu time spent up to now is 16.3 secs Computing kpt #: 85 total cpu time spent up to now is 16.4 secs Computing kpt #: 86 total cpu time spent up to now is 16.5 secs Computing kpt #: 87 total cpu time spent up to now is 16.6 secs Computing kpt #: 88 total cpu time spent up to now is 16.7 secs Computing kpt #: 89 total cpu time spent up to now is 16.8 secs Computing kpt #: 90 total cpu time spent up to now is 16.9 secs Computing kpt #: 91 total cpu time spent up to now is 17.0 secs Computing kpt #: 92 total cpu time spent up to now is 17.1 secs Computing kpt #: 93 total cpu time spent up to now is 17.2 secs Computing kpt #: 94 total cpu time spent up to now is 17.3 secs Computing kpt #: 95 total cpu time spent up to now is 17.4 secs Computing kpt #: 96 total cpu time spent up to now is 17.6 secs Computing kpt #: 97 total cpu time spent up to now is 17.7 secs Computing kpt #: 98 total cpu time spent up to now is 17.8 secs Computing kpt #: 99 total cpu time spent up to now is 17.9 secs Computing kpt #: 100 total cpu time spent up to now is 18.0 secs Computing kpt #: 101 total cpu time spent up to now is 18.1 secs Computing kpt #: 102 total cpu time spent up to now is 18.2 secs Computing kpt #: 103 total cpu time spent up to now is 18.3 secs Computing kpt #: 104 total cpu time spent up to now is 18.5 secs Computing kpt #: 105 total cpu time spent up to now is 18.6 secs Computing kpt #: 106 total cpu time spent up to now is 18.7 secs Computing kpt #: 107 total cpu time spent up to now is 18.8 secs Computing kpt #: 108 total cpu time spent up to now is 18.9 secs Computing kpt #: 109 total cpu time spent up to now is 19.0 secs Computing kpt #: 110 total cpu time spent up to now is 19.1 secs Computing kpt #: 111 total cpu time spent up to now is 19.3 secs Computing kpt #: 112 total cpu time spent up to now is 19.4 secs Computing kpt #: 113 total cpu time spent up to now is 19.5 secs Computing kpt #: 114 total cpu time spent up to now is 19.6 secs Computing kpt #: 115 total cpu time spent up to now is 19.8 secs Computing kpt #: 116 total cpu time spent up to now is 19.9 secs Computing kpt #: 117 total cpu time spent up to now is 20.0 secs Computing kpt #: 118 total cpu time spent up to now is 20.2 secs Computing kpt #: 119 total cpu time spent up to now is 20.3 secs Computing kpt #: 120 total cpu time spent up to now is 20.4 secs Computing kpt #: 121 total cpu time spent up to now is 20.5 secs Computing kpt #: 122 total cpu time spent up to now is 20.7 secs Computing kpt #: 123 total cpu time spent up to now is 20.8 secs Computing kpt #: 124 total cpu time spent up to now is 20.9 secs Computing kpt #: 125 total cpu time spent up to now is 21.1 secs Computing kpt #: 126 total cpu time spent up to now is 21.2 secs Computing kpt #: 127 total cpu time spent up to now is 21.3 secs Computing kpt #: 128 total cpu time spent up to now is 21.5 secs Computing kpt #: 129 total cpu time spent up to now is 21.6 secs Computing kpt #: 130 total cpu time spent up to now is 21.7 secs Computing kpt #: 131 total cpu time spent up to now is 21.8 secs Computing kpt #: 132 total cpu time spent up to now is 22.0 secs Computing kpt #: 133 total cpu time spent up to now is 22.1 secs Computing kpt #: 134 total cpu time spent up to now is 22.2 secs Computing kpt #: 135 total cpu time spent up to now is 22.4 secs Computing kpt #: 136 total cpu time spent up to now is 22.5 secs Computing kpt #: 137 total cpu time spent up to now is 22.6 secs Computing kpt #: 138 total cpu time spent up to now is 22.8 secs Computing kpt #: 139 total cpu time spent up to now is 22.9 secs Computing kpt #: 140 total cpu time spent up to now is 23.0 secs Computing kpt #: 141 total cpu time spent up to now is 23.3 secs Computing kpt #: 142 total cpu time spent up to now is 23.4 secs Computing kpt #: 143 total cpu time spent up to now is 23.5 secs Computing kpt #: 144 total cpu time spent up to now is 23.7 secs Computing kpt #: 145 total cpu time spent up to now is 23.8 secs Computing kpt #: 146 total cpu time spent up to now is 24.0 secs Computing kpt #: 147 total cpu time spent up to now is 24.3 secs Computing kpt #: 148 total cpu time spent up to now is 24.4 secs Computing kpt #: 149 total cpu time spent up to now is 24.7 secs Computing kpt #: 150 total cpu time spent up to now is 24.9 secs Computing kpt #: 151 total cpu time spent up to now is 25.1 secs Computing kpt #: 152 total cpu time spent up to now is 25.3 secs Computing kpt #: 153 total cpu time spent up to now is 25.5 secs Computing kpt #: 154 total cpu time spent up to now is 25.7 secs Computing kpt #: 155 total cpu time spent up to now is 25.8 secs Computing kpt #: 156 total cpu time spent up to now is 26.1 secs Computing kpt #: 157 total cpu time spent up to now is 26.4 secs Computing kpt #: 158 total cpu time spent up to now is 26.6 secs Computing kpt #: 159 total cpu time spent up to now is 26.8 secs Computing kpt #: 160 total cpu time spent up to now is 27.0 secs Computing kpt #: 161 total cpu time spent up to now is 27.3 secs Computing kpt #: 162 total cpu time spent up to now is 27.5 secs Computing kpt #: 163 total cpu time spent up to now is 27.7 secs Computing kpt #: 164 total cpu time spent up to now is 27.8 secs Computing kpt #: 165 total cpu time spent up to now is 28.1 secs Computing kpt #: 166 total cpu time spent up to now is 28.3 secs Computing kpt #: 167 total cpu time spent up to now is 28.4 secs Computing kpt #: 168 total cpu time spent up to now is 28.6 secs Computing kpt #: 169 total cpu time spent up to now is 28.7 secs Computing kpt #: 170 total cpu time spent up to now is 28.9 secs Computing kpt #: 171 total cpu time spent up to now is 29.0 secs Computing kpt #: 172 total cpu time spent up to now is 29.2 secs Computing kpt #: 173 total cpu time spent up to now is 29.3 secs Computing kpt #: 174 total cpu time spent up to now is 29.5 secs Computing kpt #: 175 total cpu time spent up to now is 29.6 secs Computing kpt #: 176 total cpu time spent up to now is 29.7 secs Computing kpt #: 177 total cpu time spent up to now is 29.9 secs Computing kpt #: 178 total cpu time spent up to now is 30.0 secs Computing kpt #: 179 total cpu time spent up to now is 30.1 secs Computing kpt #: 180 total cpu time spent up to now is 30.3 secs Computing kpt #: 181 total cpu time spent up to now is 30.4 secs Computing kpt #: 182 total cpu time spent up to now is 30.6 secs Computing kpt #: 183 total cpu time spent up to now is 30.7 secs Computing kpt #: 184 total cpu time spent up to now is 30.9 secs Computing kpt #: 185 total cpu time spent up to now is 31.0 secs Computing kpt #: 186 total cpu time spent up to now is 31.2 secs Computing kpt #: 187 total cpu time spent up to now is 31.3 secs Computing kpt #: 188 total cpu time spent up to now is 31.4 secs Computing kpt #: 189 total cpu time spent up to now is 31.6 secs Computing kpt #: 190 total cpu time spent up to now is 31.7 secs Computing kpt #: 191 total cpu time spent up to now is 31.8 secs Computing kpt #: 192 total cpu time spent up to now is 31.9 secs Computing kpt #: 193 total cpu time spent up to now is 32.0 secs Computing kpt #: 194 total cpu time spent up to now is 32.1 secs Computing kpt #: 195 total cpu time spent up to now is 32.3 secs Computing kpt #: 196 total cpu time spent up to now is 32.4 secs Computing kpt #: 197 total cpu time spent up to now is 32.5 secs Computing kpt #: 198 total cpu time spent up to now is 32.6 secs Computing kpt #: 199 total cpu time spent up to now is 32.7 secs Computing kpt #: 200 total cpu time spent up to now is 32.8 secs Computing kpt #: 201 total cpu time spent up to now is 32.9 secs Computing kpt #: 202 total cpu time spent up to now is 33.0 secs Computing kpt #: 203 total cpu time spent up to now is 33.2 secs Computing kpt #: 204 total cpu time spent up to now is 33.3 secs Computing kpt #: 205 total cpu time spent up to now is 33.4 secs Computing kpt #: 206 total cpu time spent up to now is 33.5 secs Computing kpt #: 207 total cpu time spent up to now is 33.6 secs Computing kpt #: 208 total cpu time spent up to now is 33.7 secs Computing kpt #: 209 total cpu time spent up to now is 33.8 secs Computing kpt #: 210 total cpu time spent up to now is 34.0 secs Computing kpt #: 211 total cpu time spent up to now is 34.1 secs Computing kpt #: 212 total cpu time spent up to now is 34.3 secs Computing kpt #: 213 total cpu time spent up to now is 34.4 secs Computing kpt #: 214 total cpu time spent up to now is 34.5 secs Computing kpt #: 215 total cpu time spent up to now is 34.7 secs Computing kpt #: 216 total cpu time spent up to now is 34.8 secs Computing kpt #: 217 total cpu time spent up to now is 34.9 secs Computing kpt #: 218 total cpu time spent up to now is 35.1 secs Computing kpt #: 219 total cpu time spent up to now is 35.3 secs Computing kpt #: 220 total cpu time spent up to now is 35.4 secs Computing kpt #: 221 total cpu time spent up to now is 35.6 secs Computing kpt #: 222 total cpu time spent up to now is 35.8 secs Computing kpt #: 223 total cpu time spent up to now is 35.9 secs Computing kpt #: 224 total cpu time spent up to now is 36.1 secs Computing kpt #: 225 total cpu time spent up to now is 36.3 secs Computing kpt #: 226 total cpu time spent up to now is 36.5 secs Computing kpt #: 227 total cpu time spent up to now is 36.7 secs Computing kpt #: 228 total cpu time spent up to now is 36.9 secs Computing kpt #: 229 total cpu time spent up to now is 37.1 secs Computing kpt #: 230 total cpu time spent up to now is 37.3 secs Computing kpt #: 231 total cpu time spent up to now is 37.5 secs Computing kpt #: 232 total cpu time spent up to now is 37.7 secs Computing kpt #: 233 total cpu time spent up to now is 37.9 secs Computing kpt #: 234 total cpu time spent up to now is 38.1 secs Computing kpt #: 235 total cpu time spent up to now is 38.3 secs Computing kpt #: 236 total cpu time spent up to now is 38.5 secs Computing kpt #: 237 total cpu time spent up to now is 38.6 secs Computing kpt #: 238 total cpu time spent up to now is 38.8 secs Computing kpt #: 239 total cpu time spent up to now is 39.0 secs Computing kpt #: 240 total cpu time spent up to now is 39.1 secs Computing kpt #: 241 total cpu time spent up to now is 39.3 secs Computing kpt #: 242 total cpu time spent up to now is 39.4 secs Computing kpt #: 243 total cpu time spent up to now is 39.6 secs Computing kpt #: 244 total cpu time spent up to now is 39.7 secs Computing kpt #: 245 total cpu time spent up to now is 39.8 secs Computing kpt #: 246 total cpu time spent up to now is 40.0 secs Computing kpt #: 247 total cpu time spent up to now is 40.1 secs Computing kpt #: 248 total cpu time spent up to now is 40.3 secs Computing kpt #: 249 total cpu time spent up to now is 40.4 secs Computing kpt #: 250 total cpu time spent up to now is 40.6 secs Computing kpt #: 251 total cpu time spent up to now is 40.7 secs Computing kpt #: 252 total cpu time spent up to now is 40.8 secs Computing kpt #: 253 total cpu time spent up to now is 40.9 secs Computing kpt #: 254 total cpu time spent up to now is 41.0 secs Computing kpt #: 255 total cpu time spent up to now is 41.2 secs Computing kpt #: 256 total cpu time spent up to now is 41.3 secs Computing kpt #: 257 total cpu time spent up to now is 41.4 secs Computing kpt #: 258 total cpu time spent up to now is 41.6 secs Computing kpt #: 259 total cpu time spent up to now is 41.7 secs Computing kpt #: 260 total cpu time spent up to now is 41.8 secs Computing kpt #: 261 total cpu time spent up to now is 41.9 secs Computing kpt #: 262 total cpu time spent up to now is 42.0 secs Computing kpt #: 263 total cpu time spent up to now is 42.1 secs Computing kpt #: 264 total cpu time spent up to now is 42.2 secs Computing kpt #: 265 total cpu time spent up to now is 42.3 secs Computing kpt #: 266 total cpu time spent up to now is 42.5 secs Computing kpt #: 267 total cpu time spent up to now is 42.6 secs Computing kpt #: 268 total cpu time spent up to now is 42.7 secs Computing kpt #: 269 total cpu time spent up to now is 42.8 secs Computing kpt #: 270 total cpu time spent up to now is 42.9 secs Computing kpt #: 271 total cpu time spent up to now is 43.0 secs Computing kpt #: 272 total cpu time spent up to now is 43.1 secs Computing kpt #: 273 total cpu time spent up to now is 43.2 secs Computing kpt #: 274 total cpu time spent up to now is 43.4 secs Computing kpt #: 275 total cpu time spent up to now is 43.5 secs Computing kpt #: 276 total cpu time spent up to now is 43.6 secs Computing kpt #: 277 total cpu time spent up to now is 43.7 secs Computing kpt #: 278 total cpu time spent up to now is 43.8 secs Computing kpt #: 279 total cpu time spent up to now is 44.0 secs Computing kpt #: 280 total cpu time spent up to now is 44.1 secs Computing kpt #: 281 total cpu time spent up to now is 44.2 secs Computing kpt #: 282 total cpu time spent up to now is 44.3 secs Computing kpt #: 283 total cpu time spent up to now is 44.4 secs Computing kpt #: 284 total cpu time spent up to now is 44.5 secs Computing kpt #: 285 total cpu time spent up to now is 44.7 secs Computing kpt #: 286 total cpu time spent up to now is 44.8 secs Computing kpt #: 287 total cpu time spent up to now is 44.9 secs Computing kpt #: 288 total cpu time spent up to now is 45.0 secs Computing kpt #: 289 total cpu time spent up to now is 45.1 secs Computing kpt #: 290 total cpu time spent up to now is 45.3 secs Computing kpt #: 291 total cpu time spent up to now is 45.4 secs Computing kpt #: 292 total cpu time spent up to now is 45.5 secs Computing kpt #: 293 total cpu time spent up to now is 45.6 secs Computing kpt #: 294 total cpu time spent up to now is 45.7 secs Computing kpt #: 295 total cpu time spent up to now is 45.8 secs Computing kpt #: 296 total cpu time spent up to now is 45.9 secs Computing kpt #: 297 total cpu time spent up to now is 46.0 secs Computing kpt #: 298 total cpu time spent up to now is 46.2 secs Computing kpt #: 299 total cpu time spent up to now is 46.3 secs Computing kpt #: 300 total cpu time spent up to now is 46.4 secs Computing kpt #: 301 total cpu time spent up to now is 46.5 secs Computing kpt #: 302 total cpu time spent up to now is 46.6 secs Computing kpt #: 303 total cpu time spent up to now is 46.7 secs Computing kpt #: 304 total cpu time spent up to now is 46.8 secs Computing kpt #: 305 total cpu time spent up to now is 46.9 secs Computing kpt #: 306 total cpu time spent up to now is 47.0 secs Computing kpt #: 307 total cpu time spent up to now is 47.1 secs Computing kpt #: 308 total cpu time spent up to now is 47.2 secs Computing kpt #: 309 total cpu time spent up to now is 47.2 secs Computing kpt #: 310 total cpu time spent up to now is 47.3 secs Computing kpt #: 311 total cpu time spent up to now is 47.4 secs Computing kpt #: 312 total cpu time spent up to now is 47.5 secs Computing kpt #: 313 total cpu time spent up to now is 47.6 secs Computing kpt #: 314 total cpu time spent up to now is 47.7 secs Computing kpt #: 315 total cpu time spent up to now is 47.8 secs Computing kpt #: 316 total cpu time spent up to now is 47.9 secs Computing kpt #: 317 total cpu time spent up to now is 48.0 secs Computing kpt #: 318 total cpu time spent up to now is 48.1 secs Computing kpt #: 319 total cpu time spent up to now is 48.2 secs Computing kpt #: 320 total cpu time spent up to now is 48.3 secs Computing kpt #: 321 total cpu time spent up to now is 48.3 secs Computing kpt #: 322 total cpu time spent up to now is 48.4 secs Computing kpt #: 323 total cpu time spent up to now is 48.5 secs Computing kpt #: 324 total cpu time spent up to now is 48.6 secs Computing kpt #: 325 total cpu time spent up to now is 48.7 secs Computing kpt #: 326 total cpu time spent up to now is 48.8 secs Computing kpt #: 327 total cpu time spent up to now is 48.9 secs Computing kpt #: 328 total cpu time spent up to now is 49.1 secs Computing kpt #: 329 total cpu time spent up to now is 49.2 secs Computing kpt #: 330 total cpu time spent up to now is 49.3 secs Computing kpt #: 331 total cpu time spent up to now is 49.5 secs Computing kpt #: 332 total cpu time spent up to now is 49.6 secs Computing kpt #: 333 total cpu time spent up to now is 49.8 secs Computing kpt #: 334 total cpu time spent up to now is 50.0 secs Computing kpt #: 335 total cpu time spent up to now is 50.2 secs Computing kpt #: 336 total cpu time spent up to now is 50.4 secs Computing kpt #: 337 total cpu time spent up to now is 50.6 secs ethr = 6.25E-08, avg # of iterations = 26.1 total cpu time spent up to now is 50.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -24.1817 -24.1817 -9.2867 -9.2867 -7.7085 -7.7085 -7.4406 -7.4406 -7.4406 -7.4406 3.3087 3.3087 3.4397 3.4397 3.4397 3.4397 9.2059 9.2059 9.9881 9.9881 9.9881 9.9881 14.5934 14.5934 k = 0.0000 0.0114-0.0000 ( 1743 PWs) bands (ev): -24.1817 -24.1817 -9.2870 -9.2870 -7.7084 -7.7084 -7.4405 -7.4405 -7.4405 -7.4405 3.3075 3.3075 3.4373 3.4373 3.4396 3.4396 9.2097 9.2097 9.9894 9.9894 9.9917 9.9917 14.5935 14.5937 k = 0.0000 0.0227-0.0000 ( 1743 PWs) bands (ev): -24.1815 -24.1815 -9.2879 -9.2879 -7.7080 -7.7080 -7.4403 -7.4403 -7.4401 -7.4401 3.3037 3.3037 3.4304 3.4304 3.4394 3.4394 9.2211 9.2211 9.9930 9.9930 10.0025 10.0025 14.5914 14.5937 k = 0.0000 0.0341-0.0000 ( 1743 PWs) bands (ev): -24.1813 -24.1813 -9.2893 -9.2893 -7.7073 -7.7073 -7.4400 -7.4400 -7.4394 -7.4394 3.2964 3.2964 3.4200 3.4200 3.4390 3.4390 9.2399 9.2399 9.9991 9.9991 10.0204 10.0204 14.5888 14.5889 k = 0.0000 0.0455-0.0000 ( 1743 PWs) bands (ev): -24.1810 -24.1810 -9.2913 -9.2913 -7.7064 -7.7064 -7.4395 -7.4395 -7.4384 -7.4384 3.2844 3.2844 3.4074 3.4074 3.4384 3.4384 9.2659 9.2659 10.0076 10.0076 10.0454 10.0454 14.5853 14.5854 k = 0.0000 0.0568-0.0000 ( 1743 PWs) bands (ev): -24.1805 -24.1805 -9.2939 -9.2939 -7.7052 -7.7052 -7.4388 -7.4388 -7.4372 -7.4372 3.2662 3.2662 3.3946 3.3946 3.4377 3.4377 9.2987 9.2987 10.0185 10.0185 10.0775 10.0775 14.5810 14.5810 k = 0.0000 0.0682-0.0000 ( 1735 PWs) bands (ev): -24.1800 -24.1800 -9.2970 -9.2970 -7.7038 -7.7038 -7.4380 -7.4380 -7.4356 -7.4356 3.2403 3.2403 3.3834 3.3834 3.4369 3.4369 9.3379 9.3379 10.0318 10.0318 10.1167 10.1167 14.5758 14.5758 k = 0.0000 0.0795-0.0000 ( 1731 PWs) bands (ev): -24.1793 -24.1793 -9.3007 -9.3007 -7.7021 -7.7021 -7.4371 -7.4371 -7.4338 -7.4338 3.2065 3.2065 3.3744 3.3744 3.4359 3.4359 9.3830 9.3830 10.0475 10.0475 10.1629 10.1629 14.5699 14.5699 k = 0.0000 0.0909-0.0000 ( 1739 PWs) bands (ev): -24.1787 -24.1787 -9.3048 -9.3048 -7.7003 -7.7003 -7.4361 -7.4361 -7.4318 -7.4318 3.1654 3.1654 3.3674 3.3674 3.4347 3.4347 9.4337 9.4337 10.0656 10.0656 10.2158 10.2158 14.5634 14.5635 k = 0.0000 0.1023-0.0000 ( 1731 PWs) bands (ev): -24.1779 -24.1779 -9.3095 -9.3095 -7.6981 -7.6981 -7.4349 -7.4349 -7.4294 -7.4294 3.1180 3.1180 3.3621 3.3621 3.4334 3.4334 9.4894 9.4894 10.0861 10.0861 10.2754 10.2754 14.5564 14.5564 k = 0.0000 0.1136-0.0000 ( 1731 PWs) bands (ev): -24.1770 -24.1770 -9.3147 -9.3147 -7.6958 -7.6958 -7.4337 -7.4337 -7.4268 -7.4268 3.0654 3.0654 3.3577 3.3577 3.4320 3.4320 9.5498 9.5498 10.1089 10.1089 10.3413 10.3413 14.5490 14.5491 k = 0.0000 0.1250-0.0000 ( 1731 PWs) bands (ev): -24.1761 -24.1761 -9.3203 -9.3203 -7.6932 -7.6932 -7.4323 -7.4323 -7.4239 -7.4239 3.0083 3.0083 3.3541 3.3541 3.4305 3.4305 9.6142 9.6142 10.1341 10.1341 10.4134 10.4134 14.5414 14.5415 k = 0.0000 0.1364-0.0000 ( 1739 PWs) bands (ev): -24.1751 -24.1751 -9.3264 -9.3264 -7.6905 -7.6905 -7.4308 -7.4308 -7.4207 -7.4207 2.9477 2.9477 3.3508 3.3508 3.4288 3.4288 9.6825 9.6825 10.1616 10.1616 10.4912 10.4912 14.5337 14.5338 k = 0.0000 0.1477-0.0000 ( 1735 PWs) bands (ev): -24.1740 -24.1740 -9.3329 -9.3329 -7.6876 -7.6876 -7.4293 -7.4293 -7.4172 -7.4172 2.8840 2.8840 3.3479 3.3479 3.4270 3.4270 9.7543 9.7543 10.1914 10.1914 10.5743 10.5743 14.5260 14.5261 k = 0.0000 0.1591-0.0000 ( 1731 PWs) bands (ev): -24.1728 -24.1728 -9.3398 -9.3398 -7.6845 -7.6845 -7.4276 -7.4276 -7.4135 -7.4135 2.8180 2.8180 3.3451 3.3451 3.4251 3.4251 9.8293 9.8293 10.2235 10.2235 10.6623 10.6623 14.5185 14.5186 k = 0.0000 0.1705-0.0000 ( 1723 PWs) bands (ev): -24.1716 -24.1716 -9.3470 -9.3470 -7.6813 -7.6813 -7.4258 -7.4258 -7.4094 -7.4094 2.7501 2.7501 3.3425 3.3425 3.4231 3.4231 9.9072 9.9072 10.2578 10.2578 10.7547 10.7547 14.5113 14.5115 k = 0.0000 0.1818-0.0000 ( 1723 PWs) bands (ev): -24.1704 -24.1704 -9.3546 -9.3546 -7.6780 -7.6780 -7.4240 -7.4240 -7.4051 -7.4051 2.6808 2.6808 3.3399 3.3399 3.4210 3.4210 9.9879 9.9879 10.2944 10.2944 10.8508 10.8508 14.5046 14.5047 k = 0.0000 0.1932-0.0000 ( 1723 PWs) bands (ev): -24.1691 -24.1691 -9.3624 -9.3624 -7.6745 -7.6745 -7.4221 -7.4221 -7.4006 -7.4006 2.6107 2.6107 3.3374 3.3374 3.4188 3.4188 10.0711 10.0711 10.3331 10.3331 10.9501 10.9501 14.4984 14.4984 k = 0.0000 0.2045-0.0000 ( 1723 PWs) bands (ev): -24.1678 -24.1678 -9.3705 -9.3705 -7.6710 -7.6710 -7.4202 -7.4202 -7.3958 -7.3958 2.5400 2.5400 3.3348 3.3348 3.4166 3.4166 10.1567 10.1567 10.3739 10.3739 11.0520 11.0520 14.4929 14.4930 k = 0.0000 0.2159-0.0000 ( 1727 PWs) bands (ev): -24.1665 -24.1665 -9.3788 -9.3788 -7.6675 -7.6675 -7.4182 -7.4182 -7.3908 -7.3908 2.4692 2.4692 3.3324 3.3324 3.4143 3.4143 10.2445 10.2445 10.4169 10.4169 11.1559 11.1559 14.4882 14.4883 k = 0.0000 0.2273-0.0000 ( 1719 PWs) bands (ev): -24.1651 -24.1651 -9.3873 -9.3873 -7.6638 -7.6638 -7.4162 -7.4162 -7.3856 -7.3856 2.3987 2.3987 3.3299 3.3299 3.4119 3.4119 10.3343 10.3343 10.4618 10.4618 11.2612 11.2612 14.4845 14.4845 k = 0.0000 0.2386-0.0000 ( 1711 PWs) bands (ev): -24.1637 -24.1637 -9.3958 -9.3958 -7.6601 -7.6601 -7.4141 -7.4141 -7.3802 -7.3802 2.3288 2.3288 3.3274 3.3274 3.4096 3.4096 10.4259 10.4259 10.5087 10.5087 11.3673 11.3673 14.4818 14.4818 k = 0.0000 0.2500-0.0000 ( 1707 PWs) bands (ev): -24.1623 -24.1623 -9.4045 -9.4045 -7.6565 -7.6565 -7.4121 -7.4121 -7.3746 -7.3746 2.2599 2.2599 3.3249 3.3249 3.4071 3.4071 10.5192 10.5192 10.5575 10.5575 11.4735 11.4735 14.4802 14.4802 k = 0.0000 0.2614-0.0000 ( 1707 PWs) bands (ev): -24.1609 -24.1609 -9.4132 -9.4132 -7.6528 -7.6528 -7.4100 -7.4100 -7.3689 -7.3689 2.1921 2.1921 3.3225 3.3225 3.4047 3.4047 10.6081 10.6081 10.6139 10.6139 11.5793 11.5793 14.4797 14.4798 k = 0.0000 0.2727-0.0000 ( 1715 PWs) bands (ev): -24.1596 -24.1596 -9.4219 -9.4219 -7.6493 -7.6493 -7.4080 -7.4080 -7.3631 -7.3631 2.1258 2.1258 3.3201 3.3201 3.4023 3.4023 10.6604 10.6604 10.7098 10.7098 11.6840 11.6840 14.4805 14.4805 k = 0.0000 0.2841-0.0000 ( 1719 PWs) bands (ev): -24.1582 -24.1582 -9.4305 -9.4305 -7.6458 -7.6458 -7.4061 -7.4061 -7.3572 -7.3572 2.0612 2.0612 3.3177 3.3177 3.3998 3.3998 10.7143 10.7143 10.8067 10.8067 11.7871 11.7871 14.4825 14.4825 k = 0.0000 0.2955-0.0000 ( 1719 PWs) bands (ev): -24.1569 -24.1569 -9.4390 -9.4390 -7.6423 -7.6423 -7.4041 -7.4041 -7.3512 -7.3512 1.9986 1.9986 3.3153 3.3153 3.3974 3.3974 10.7696 10.7696 10.9042 10.9042 11.8878 11.8878 14.4859 14.4859 k = 0.0000 0.3068-0.0000 ( 1727 PWs) bands (ev): -24.1556 -24.1556 -9.4474 -9.4474 -7.6390 -7.6390 -7.4021 -7.4021 -7.3453 -7.3453 1.9382 1.9382 3.3130 3.3130 3.3951 3.3951 10.8263 10.8263 11.0020 11.0020 11.9858 11.9858 14.4905 14.4905 k = 0.0000 0.3182-0.0000 ( 1727 PWs) bands (ev): -24.1543 -24.1543 -9.4556 -9.4556 -7.6357 -7.6357 -7.4002 -7.4002 -7.3394 -7.3394 1.8801 1.8801 3.3108 3.3108 3.3927 3.3927 10.8840 10.8840 11.0998 11.0998 12.0803 12.0803 14.4963 14.4963 k = 0.0000 0.3295-0.0000 ( 1727 PWs) bands (ev): -24.1531 -24.1531 -9.4635 -9.4635 -7.6326 -7.6326 -7.3984 -7.3984 -7.3335 -7.3335 1.8247 1.8247 3.3086 3.3086 3.3905 3.3905 10.9427 10.9427 11.1972 11.1972 12.1708 12.1708 14.5034 14.5034 k = 0.0000 0.3409-0.0000 ( 1727 PWs) bands (ev): -24.1519 -24.1519 -9.4711 -9.4711 -7.6296 -7.6296 -7.3967 -7.3967 -7.3278 -7.3278 1.7720 1.7720 3.3065 3.3065 3.3883 3.3883 11.0021 11.0021 11.2937 11.2937 12.2568 12.2568 14.5117 14.5117 k = 0.0000 0.3523-0.0000 ( 1723 PWs) bands (ev): -24.1507 -24.1507 -9.4784 -9.4784 -7.6268 -7.6268 -7.3950 -7.3950 -7.3222 -7.3222 1.7223 1.7223 3.3045 3.3045 3.3862 3.3862 11.0618 11.0618 11.3889 11.3889 12.3377 12.3377 14.5210 14.5211 k = 0.0000 0.3636-0.0000 ( 1719 PWs) bands (ev): -24.1496 -24.1496 -9.4854 -9.4854 -7.6241 -7.6241 -7.3933 -7.3933 -7.3168 -7.3168 1.6757 1.6757 3.3026 3.3026 3.3842 3.3842 11.1216 11.1216 11.4823 11.4823 12.4130 12.4130 14.4656 14.4656 k = 0.0000 0.3750-0.0000 ( 1719 PWs) bands (ev): -24.1486 -24.1486 -9.4919 -9.4919 -7.6216 -7.6216 -7.3918 -7.3918 -7.3117 -7.3117 1.6322 1.6322 3.3008 3.3008 3.3823 3.3823 11.1810 11.1810 11.5732 11.5732 12.4824 12.4824 14.3604 14.3604 k = 0.0000 0.3864-0.0000 ( 1711 PWs) bands (ev): -24.1476 -24.1476 -9.4980 -9.4980 -7.6193 -7.6193 -7.3904 -7.3904 -7.3068 -7.3068 1.5921 1.5921 3.2991 3.2991 3.3806 3.3806 11.2396 11.2396 11.6611 11.6611 12.5454 12.5454 14.2598 14.2598 k = 0.0000 0.3977-0.0000 ( 1703 PWs) bands (ev): -24.1467 -24.1467 -9.5036 -9.5036 -7.6172 -7.6172 -7.3891 -7.3891 -7.3023 -7.3023 1.5555 1.5555 3.2976 3.2976 3.3790 3.3790 11.2967 11.2967 11.7451 11.7451 12.6016 12.6016 14.1643 14.1643 k = 0.0000 0.4091-0.0000 ( 1703 PWs) bands (ev): -24.1459 -24.1459 -9.5088 -9.5088 -7.6153 -7.6153 -7.3879 -7.3879 -7.2981 -7.2981 1.5224 1.5224 3.2962 3.2962 3.3775 3.3775 11.3517 11.3517 11.8246 11.8246 12.6510 12.6510 14.0749 14.0749 k = 0.0000 0.4205-0.0000 ( 1702 PWs) bands (ev): -24.1452 -24.1452 -9.5134 -9.5134 -7.6136 -7.6136 -7.3869 -7.3869 -7.2943 -7.2943 1.4931 1.4931 3.2949 3.2949 3.3762 3.3762 11.4038 11.4038 11.8985 11.8985 12.6934 12.6934 13.9923 13.9923 k = 0.0000 0.4318-0.0000 ( 1710 PWs) bands (ev): -24.1446 -24.1446 -9.5174 -9.5174 -7.6121 -7.6121 -7.3860 -7.3860 -7.2910 -7.2910 1.4674 1.4674 3.2938 3.2938 3.3750 3.3750 11.4521 11.4521 11.9660 11.9660 12.7288 12.7288 13.9174 13.9174 k = 0.0000 0.4432-0.0000 ( 1706 PWs) bands (ev): -24.1441 -24.1441 -9.5209 -9.5209 -7.6108 -7.6108 -7.3852 -7.3852 -7.2881 -7.2881 1.4456 1.4456 3.2929 3.2929 3.3740 3.3740 11.4956 11.4956 12.0259 12.0259 12.7576 12.7576 13.8514 13.8514 k = 0.0000 0.4545-0.0000 ( 1706 PWs) bands (ev): -24.1436 -24.1436 -9.5237 -9.5237 -7.6098 -7.6098 -7.3845 -7.3845 -7.2858 -7.2858 1.4277 1.4277 3.2921 3.2921 3.3732 3.3732 11.5333 11.5333 12.0771 12.0771 12.7800 12.7800 13.7952 13.7952 k = 0.0000 0.4659-0.0000 ( 1706 PWs) bands (ev): -24.1433 -24.1433 -9.5259 -9.5259 -7.6090 -7.6090 -7.3840 -7.3840 -7.2839 -7.2839 1.4137 1.4137 3.2915 3.2915 3.3725 3.3725 11.5641 11.5641 12.1186 12.1186 12.7965 12.7965 13.7500 13.7500 k = 0.0000 0.4773-0.0000 ( 1686 PWs) bands (ev): -24.1430 -24.1430 -9.5275 -9.5275 -7.6084 -7.6084 -7.3836 -7.3836 -7.2824 -7.2824 1.4036 1.4036 3.2910 3.2910 3.3720 3.3720 11.5869 11.5869 12.1492 12.1492 12.8078 12.8078 13.7169 13.7169 k = 0.0000 0.4886-0.0000 ( 1686 PWs) bands (ev): -24.1428 -24.1428 -9.5285 -9.5285 -7.6080 -7.6080 -7.3834 -7.3834 -7.2816 -7.2816 1.3976 1.3976 3.2908 3.2908 3.3718 3.3718 11.6010 11.6010 12.1679 12.1679 12.8143 12.8143 13.6966 13.6966 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1428 -24.1428 -9.5288 -9.5288 -7.6079 -7.6079 -7.3833 -7.3833 -7.2813 -7.2813 1.3956 1.3956 3.2907 3.2907 3.3717 3.3717 11.6058 11.6058 12.1743 12.1743 12.8164 12.8164 13.6898 13.6898 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1428 -24.1428 -9.5288 -9.5288 -7.6079 -7.6079 -7.3833 -7.3833 -7.2813 -7.2813 1.3956 1.3956 3.2907 3.2907 3.3717 3.3717 11.6058 11.6058 12.1743 12.1743 12.8164 12.8164 13.6898 13.6898 k = 0.0114 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1428 -24.1428 -9.5282 -9.5282 -7.6082 -7.6082 -7.3836 -7.3836 -7.2818 -7.2818 1.3965 1.3965 3.2899 3.2899 3.3709 3.3709 11.6061 11.6061 12.1745 12.1745 12.8145 12.8145 13.6888 13.6888 k = 0.0227 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1426 -24.1426 -9.5265 -9.5265 -7.6091 -7.6091 -7.3844 -7.3844 -7.2832 -7.2832 1.3994 1.3994 3.2875 3.2875 3.3689 3.3689 11.6071 11.6071 12.1749 12.1749 12.8089 12.8089 13.6863 13.6863 k = 0.0341 0.5000-0.0000 ( 1694 PWs) bands (ev): -24.1424 -24.1424 -9.5237 -9.5237 -7.6106 -7.6106 -7.3857 -7.3857 -7.2855 -7.2855 1.4041 1.4041 3.2830 3.2830 3.3662 3.3662 11.6084 11.6084 12.1753 12.1753 12.8000 12.8000 13.6833 13.6833 k = 0.0455 0.5000-0.0000 ( 1698 PWs) bands (ev): -24.1421 -24.1421 -9.5197 -9.5197 -7.6127 -7.6127 -7.3875 -7.3875 -7.2887 -7.2887 1.4106 1.4106 3.2756 3.2756 3.3634 3.3634 11.6096 11.6096 12.1750 12.1750 12.7886 12.7886 13.6813 13.6813 k = 0.0568 0.5000-0.0000 ( 1706 PWs) bands (ev): -24.1418 -24.1418 -9.5146 -9.5146 -7.6154 -7.6154 -7.3898 -7.3898 -7.2928 -7.2928 1.4190 1.4190 3.2646 3.2646 3.3615 3.3615 11.6100 11.6100 12.1735 12.1735 12.7757 12.7757 13.6822 13.6822 k = 0.0682 0.5000-0.0000 ( 1702 PWs) bands (ev): -24.1413 -24.1413 -9.5084 -9.5084 -7.6188 -7.6188 -7.3925 -7.3925 -7.2978 -7.2978 1.4291 1.4291 3.2498 3.2498 3.3609 3.3609 11.6087 11.6087 12.1698 12.1698 12.7627 12.7627 13.6877 13.6877 k = 0.0795 0.5000-0.0000 ( 1706 PWs) bands (ev): -24.1407 -24.1407 -9.5010 -9.5010 -7.6228 -7.6228 -7.3957 -7.3957 -7.3036 -7.3036 1.4410 1.4410 3.2310 3.2310 3.3618 3.3618 11.6047 11.6047 12.1634 12.1634 12.7510 12.7510 13.6995 13.6995 k = 0.0909 0.5000-0.0000 ( 1702 PWs) bands (ev): -24.1401 -24.1401 -9.4926 -9.4926 -7.6276 -7.6276 -7.3992 -7.3992 -7.3101 -7.3101 1.4545 1.4545 3.2085 3.2085 3.3642 3.3642 11.5969 11.5969 12.1533 12.1533 12.7424 12.7424 13.7190 13.7190 k = 0.1023 0.5000-0.0000 ( 1706 PWs) bands (ev): -24.1394 -24.1394 -9.4831 -9.4831 -7.6331 -7.6331 -7.4031 -7.4031 -7.3173 -7.3173 1.4697 1.4697 3.1826 3.1826 3.3679 3.3679 11.5841 11.5841 12.1392 12.1392 12.7385 12.7385 13.7473 13.7473 k = 0.1136 0.5000-0.0000 ( 1708 PWs) bands (ev): -24.1386 -24.1386 -9.4726 -9.4726 -7.6394 -7.6394 -7.4074 -7.4074 -7.3251 -7.3251 1.4864 1.4864 3.1539 3.1539 3.3726 3.3726 11.5652 11.5652 12.1207 12.1207 12.7410 12.7410 13.7849 13.7849 k = 0.1250 0.5000-0.0000 ( 1700 PWs) bands (ev): -24.1378 -24.1378 -9.4610 -9.4610 -7.6464 -7.6464 -7.4121 -7.4121 -7.3334 -7.3334 1.5046 1.5046 3.1225 3.1225 3.3782 3.3782 11.5396 11.5396 12.0978 12.0978 12.7512 12.7512 13.8321 13.8321 k = 0.1364 0.5000-0.0000 ( 1708 PWs) bands (ev): -24.1369 -24.1369 -9.4485 -9.4485 -7.6542 -7.6542 -7.4173 -7.4173 -7.3420 -7.3420 1.5242 1.5242 3.0890 3.0890 3.3846 3.3846 11.5067 11.5067 12.0705 12.0705 12.7701 12.7701 13.8888 13.8888 k = 0.1477 0.5000-0.0000 ( 1708 PWs) bands (ev): -24.1359 -24.1359 -9.4349 -9.4349 -7.6629 -7.6629 -7.4231 -7.4231 -7.3508 -7.3508 1.5450 1.5450 3.0535 3.0535 3.3918 3.3918 11.4665 11.4665 12.0393 12.0393 12.7982 12.7982 13.9546 13.9546 k = 0.1591 0.5000-0.0000 ( 1708 PWs) bands (ev): -24.1349 -24.1349 -9.4204 -9.4204 -7.6722 -7.6722 -7.4297 -7.4297 -7.3594 -7.3594 1.5671 1.5671 3.0164 3.0164 3.3995 3.3995 11.4194 11.4194 12.0045 12.0045 12.8357 12.8357 14.0282 14.0282 k = 0.1705 0.5000-0.0000 ( 1704 PWs) bands (ev): -24.1339 -24.1339 -9.4049 -9.4049 -7.6824 -7.6824 -7.4373 -7.4373 -7.3676 -7.3676 1.5903 1.5903 2.9780 2.9780 3.4077 3.4077 11.3661 11.3661 11.9668 11.9668 12.8823 12.8823 13.9964 13.9964 k = 0.1818 0.5000-0.0000 ( 1704 PWs) bands (ev): -24.1328 -24.1328 -9.3886 -9.3886 -7.6932 -7.6932 -7.4462 -7.4462 -7.3751 -7.3751 1.6144 1.6144 2.9385 2.9385 3.4165 3.4165 11.3074 11.3074 11.9266 11.9266 12.9377 12.9377 13.9265 13.9265 k = 0.1932 0.5000-0.0000 ( 1700 PWs) bands (ev): -24.1316 -24.1316 -9.3715 -9.3715 -7.7047 -7.7047 -7.4565 -7.4565 -7.3817 -7.3817 1.6395 1.6395 2.8983 2.8983 3.4256 3.4256 11.2441 11.2441 11.8846 11.8846 13.0013 13.0013 13.8556 13.8556 k = 0.2045 0.5000-0.0000 ( 1708 PWs) bands (ev): -24.1305 -24.1305 -9.3535 -9.3535 -7.7168 -7.7168 -7.4683 -7.4683 -7.3873 -7.3873 1.6653 1.6653 2.8576 2.8576 3.4352 3.4352 11.1772 11.1772 11.8411 11.8411 13.0727 13.0727 13.7840 13.7840 k = 0.2159 0.5000-0.0000 ( 1704 PWs) bands (ev): -24.1292 -24.1292 -9.3348 -9.3348 -7.7294 -7.7294 -7.4814 -7.4814 -7.3920 -7.3920 1.6917 1.6917 2.8165 2.8165 3.4450 3.4450 11.1075 11.1075 11.7967 11.7967 13.1513 13.1513 13.7043 13.7043 k = 0.2273 0.5000-0.0000 ( 1696 PWs) bands (ev): -24.1280 -24.1280 -9.3154 -9.3154 -7.7425 -7.7425 -7.4957 -7.4957 -7.3958 -7.3958 1.7186 1.7186 2.7755 2.7755 3.4550 3.4550 11.0358 11.0358 11.7518 11.7518 13.2365 13.2365 13.6239 13.6239 k = 0.2386 0.5000-0.0000 ( 1696 PWs) bands (ev): -24.1268 -24.1268 -9.2954 -9.2954 -7.7560 -7.7560 -7.5110 -7.5110 -7.3988 -7.3988 1.7459 1.7459 2.7346 2.7346 3.4653 3.4653 10.9629 10.9629 11.7068 11.7068 13.3280 13.3280 13.5462 13.5462 k = 0.2500 0.5000-0.0000 ( 1700 PWs) bands (ev): -24.1256 -24.1256 -9.2748 -9.2748 -7.7699 -7.7699 -7.5273 -7.5273 -7.4013 -7.4013 1.7735 1.7735 2.6940 2.6940 3.4756 3.4756 10.8893 10.8893 11.6620 11.6620 13.4251 13.4251 13.4714 13.4714 k = 0.2614 0.5000-0.0000 ( 1698 PWs) bands (ev): -24.1243 -24.1243 -9.2536 -9.2536 -7.7840 -7.7840 -7.5443 -7.5443 -7.4032 -7.4032 1.8012 1.8012 2.6541 2.6541 3.4861 3.4861 10.8157 10.8157 11.6177 11.6177 13.3995 13.3995 13.4356 13.4356 k = 0.2727 0.5000-0.0000 ( 1694 PWs) bands (ev): -24.1231 -24.1231 -9.2320 -9.2320 -7.7983 -7.7983 -7.5618 -7.5618 -7.4047 -7.4047 1.8289 1.8289 2.6149 2.6149 3.4966 3.4966 10.7426 10.7426 11.5742 11.5742 13.3306 13.3306 13.3695 13.3695 k = 0.2841 0.5000-0.0000 ( 1698 PWs) bands (ev): -24.1219 -24.1219 -9.2101 -9.2101 -7.8128 -7.8128 -7.5798 -7.5798 -7.4059 -7.4059 1.8564 1.8564 2.5767 2.5767 3.5070 3.5070 10.6705 10.6705 11.5317 11.5317 13.2647 13.2647 13.3050 13.3050 k = 0.2955 0.5000-0.0000 ( 1698 PWs) bands (ev): -24.1207 -24.1207 -9.1879 -9.1879 -7.8272 -7.8272 -7.5980 -7.5980 -7.4068 -7.4068 1.8836 1.8836 2.5395 2.5395 3.5174 3.5174 10.5998 10.5998 11.4904 11.4904 13.2020 13.2020 13.2426 13.2426 k = 0.3068 0.5000-0.0000 ( 1694 PWs) bands (ev): -24.1195 -24.1195 -9.1655 -9.1655 -7.8417 -7.8417 -7.6164 -7.6164 -7.4074 -7.4074 1.9103 1.9103 2.5037 2.5037 3.5276 3.5276 10.5308 10.5308 11.4504 11.4504 13.1424 13.1424 13.1823 13.1823 k = 0.3182 0.5000-0.0000 ( 1698 PWs) bands (ev): -24.1183 -24.1183 -9.1430 -9.1430 -7.8561 -7.8561 -7.6349 -7.6349 -7.4079 -7.4079 1.9364 1.9364 2.4692 2.4692 3.5375 3.5375 10.4640 10.4640 11.4121 11.4121 13.0860 13.0860 13.1244 13.1244 k = 0.3295 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1172 -24.1172 -9.1205 -9.1205 -7.8703 -7.8703 -7.6531 -7.6531 -7.4082 -7.4082 1.9618 1.9618 2.4363 2.4363 3.5473 3.5473 10.3997 10.3997 11.3755 11.3755 13.0328 13.0328 13.0692 13.0692 k = 0.3409 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1161 -24.1161 -9.0983 -9.0983 -7.8844 -7.8844 -7.6712 -7.6712 -7.4083 -7.4083 1.9863 1.9863 2.4050 2.4050 3.5567 3.5567 10.3381 10.3381 11.3407 11.3407 12.9829 12.9829 13.0167 13.0167 k = 0.3523 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1151 -24.1151 -9.0763 -9.0763 -7.8982 -7.8982 -7.6888 -7.6888 -7.4084 -7.4084 2.0098 2.0098 2.3755 2.3755 3.5657 3.5657 10.2796 10.2796 11.3078 11.3078 12.9363 12.9363 12.9671 12.9671 k = 0.3636 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1141 -24.1141 -9.0548 -9.0548 -7.9117 -7.9117 -7.7058 -7.7058 -7.4084 -7.4084 2.0320 2.0320 2.3479 2.3479 3.5743 3.5743 10.2243 10.2243 11.2770 11.2770 12.8930 12.8930 12.9206 12.9206 k = 0.3750 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1132 -24.1132 -9.0338 -9.0338 -7.9249 -7.9249 -7.7221 -7.7221 -7.4083 -7.4083 2.0529 2.0529 2.3224 2.3224 3.5824 3.5824 10.1727 10.1727 11.2484 11.2484 12.8531 12.8531 12.8773 12.8773 k = 0.3864 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1124 -24.1124 -9.0137 -9.0137 -7.9375 -7.9375 -7.7375 -7.7375 -7.4082 -7.4082 2.0723 2.0723 2.2989 2.2989 3.5900 3.5900 10.1247 10.1247 11.2220 11.2220 12.8166 12.8166 12.8374 12.8374 k = 0.3977 0.5000-0.0000 ( 1684 PWs) bands (ev): -24.1116 -24.1116 -8.9946 -8.9946 -7.9496 -7.9496 -7.7519 -7.7519 -7.4080 -7.4080 2.0900 2.0900 2.2778 2.2778 3.5971 3.5971 10.0807 10.0807 11.1979 11.1979 12.7834 12.7834 12.8009 12.8009 k = 0.4091 0.5000-0.0000 ( 1684 PWs) bands (ev): -24.1109 -24.1109 -8.9766 -8.9766 -7.9611 -7.9611 -7.7651 -7.7651 -7.4079 -7.4079 2.1058 2.1058 2.2590 2.2590 3.6035 3.6035 10.0409 10.0409 11.1761 11.1761 12.7537 12.7537 12.7680 12.7680 k = 0.4205 0.5000-0.0000 ( 1688 PWs) bands (ev): -24.1103 -24.1103 -8.9600 -8.9600 -7.9717 -7.9717 -7.7770 -7.7770 -7.4077 -7.4077 2.1195 2.1195 2.2428 2.2428 3.6092 3.6092 10.0053 10.0053 11.1568 11.1568 12.7275 12.7275 12.7388 12.7388 k = 0.4318 0.5000-0.0000 ( 1684 PWs) bands (ev): -24.1097 -24.1097 -8.9451 -8.9451 -7.9814 -7.9814 -7.7876 -7.7876 -7.4076 -7.4076 2.1309 2.1309 2.2295 2.2295 3.6143 3.6143 9.9742 9.9742 11.1400 11.1400 12.7046 12.7046 12.7133 12.7133 k = 0.4432 0.5000-0.0000 ( 1690 PWs) bands (ev): -24.1092 -24.1092 -8.9319 -8.9319 -7.9900 -7.9900 -7.7966 -7.7966 -7.4075 -7.4075 2.1395 2.1395 2.2192 2.2192 3.6186 3.6186 9.9477 9.9477 11.1257 11.1257 12.6853 12.6853 12.6916 12.6916 k = 0.4545 0.5000-0.0000 ( 1690 PWs) bands (ev): -24.1088 -24.1088 -8.9209 -8.9209 -7.9973 -7.9973 -7.8041 -7.8041 -7.4073 -7.4073 2.1453 2.1453 2.2122 2.2122 3.6222 3.6222 9.9258 9.9258 11.1139 11.1139 12.6694 12.6694 12.6738 12.6738 k = 0.4659 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1085 -24.1085 -8.9120 -8.9120 -8.0033 -8.0033 -7.8100 -7.8100 -7.4072 -7.4072 2.1483 2.1483 2.2081 2.2081 3.6250 3.6250 9.9087 9.9087 11.1048 11.1048 12.6569 12.6569 12.6601 12.6601 k = 0.4773 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1083 -24.1083 -8.9056 -8.9056 -8.0076 -8.0076 -7.8142 -7.8142 -7.4071 -7.4071 2.1495 2.1495 2.2063 2.2063 3.6271 3.6271 9.8964 9.8964 11.0982 11.0982 12.6478 12.6478 12.6504 12.6504 k = 0.4886 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1082 -24.1082 -8.9016 -8.9016 -8.0102 -8.0102 -7.8167 -7.8167 -7.4071 -7.4071 2.1496 2.1496 2.2058 2.2058 3.6283 3.6283 9.8891 9.8891 11.0943 11.0943 12.6423 12.6423 12.6446 12.6446 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1081 -24.1081 -8.9003 -8.9003 -8.0111 -8.0111 -7.8176 -7.8176 -7.4071 -7.4071 2.1496 2.1496 2.2057 2.2057 3.6287 3.6287 9.8866 9.8866 11.0929 11.0929 12.6404 12.6404 12.6428 12.6428 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1081 -24.1081 -8.9003 -8.9003 -8.0111 -8.0111 -7.8176 -7.8176 -7.4071 -7.4071 2.1496 2.1496 2.2057 2.2057 3.6287 3.6287 9.8866 9.8866 11.0929 11.0929 12.6404 12.6404 12.6428 12.6428 k = 0.4919 0.4919-0.0000 ( 1692 PWs) bands (ev): -24.1082 -24.1082 -8.9016 -8.9016 -8.0102 -8.0102 -7.8167 -7.8167 -7.4071 -7.4071 2.1497 2.1497 2.2057 2.2057 3.6283 3.6283 9.8891 9.8891 11.0943 11.0943 12.6420 12.6420 12.6450 12.6450 k = 0.4839 0.4839-0.0000 ( 1692 PWs) bands (ev): -24.1083 -24.1083 -8.9056 -8.9056 -8.0076 -8.0076 -7.8142 -7.8142 -7.4071 -7.4071 2.1498 2.1498 2.2060 2.2060 3.6270 3.6270 9.8965 9.8965 11.0982 11.0982 12.6453 12.6453 12.6530 12.6531 k = 0.4758 0.4758-0.0000 ( 1686 PWs) bands (ev): -24.1085 -24.1085 -8.9120 -8.9120 -8.0033 -8.0033 -7.8098 -7.8098 -7.4072 -7.4072 2.1498 2.1498 2.2067 2.2067 3.6250 3.6250 9.9088 9.9088 11.1048 11.1048 12.6502 12.6502 12.6670 12.6670 k = 0.4677 0.4677-0.0000 ( 1690 PWs) bands (ev): -24.1088 -24.1088 -8.9208 -8.9208 -7.9977 -7.9977 -7.8037 -7.8037 -7.4073 -7.4073 2.1496 2.1496 2.2080 2.2080 3.6222 3.6222 9.9259 9.9259 11.1139 11.1139 12.6570 12.6570 12.6867 12.6867 k = 0.4597 0.4597-0.0000 ( 1686 PWs) bands (ev): -24.1092 -24.1092 -8.9318 -8.9318 -7.9909 -7.9909 -7.7958 -7.7958 -7.4074 -7.4074 2.1489 2.1489 2.2102 2.2102 3.6186 3.6186 9.9477 9.9477 11.1255 11.1255 12.6656 12.6656 12.7119 12.7119 k = 0.4516 0.4516-0.0000 ( 1690 PWs) bands (ev): -24.1097 -24.1097 -8.9446 -8.9446 -7.9833 -7.9833 -7.7862 -7.7862 -7.4076 -7.4076 2.1475 2.1475 2.2135 2.2135 3.6143 3.6143 9.9739 9.9739 11.1394 11.1394 12.6762 12.6762 12.7425 12.7425 k = 0.4435 0.4435-0.0000 ( 1694 PWs) bands (ev): -24.1103 -24.1103 -8.9591 -8.9591 -7.9751 -7.9751 -7.7747 -7.7747 -7.4078 -7.4078 2.1453 2.1453 2.2183 2.2183 3.6093 3.6093 10.0044 10.0044 11.1556 11.1556 12.6887 12.6887 12.7786 12.7786 k = 0.4355 0.4355-0.0000 ( 1694 PWs) bands (ev): -24.1110 -24.1110 -8.9750 -8.9750 -7.9665 -7.9665 -7.7615 -7.7615 -7.4079 -7.4079 2.1425 2.1425 2.2245 2.2245 3.6036 3.6036 10.0390 10.0390 11.1738 11.1738 12.7030 12.7030 12.8200 12.8200 k = 0.4274 0.4274-0.0000 ( 1694 PWs) bands (ev): -24.1117 -24.1117 -8.9920 -8.9920 -7.9578 -7.9578 -7.7467 -7.7467 -7.4081 -7.4081 2.1390 2.1390 2.2321 2.2321 3.5973 3.5973 10.0774 10.0774 11.1938 11.1938 12.7192 12.7192 12.8666 12.8666 k = 0.4194 0.4194-0.0000 ( 1692 PWs) bands (ev): -24.1125 -24.1125 -9.0098 -9.0098 -7.9490 -7.9490 -7.7305 -7.7305 -7.4082 -7.4082 2.1351 2.1351 2.2412 2.2412 3.5905 3.5905 10.1193 10.1193 11.2153 11.2153 12.7373 12.7373 12.9183 12.9183 k = 0.4113 0.4113-0.0000 ( 1694 PWs) bands (ev): -24.1134 -24.1134 -9.0284 -9.0284 -7.9403 -7.9403 -7.7132 -7.7132 -7.4083 -7.4083 2.1309 2.1309 2.2516 2.2516 3.5832 3.5832 10.1643 10.1643 11.2381 11.2381 12.7571 12.7571 12.9750 12.9750 k = 0.4032 0.4032-0.0000 ( 1698 PWs) bands (ev): -24.1144 -24.1144 -9.0473 -9.0473 -7.9317 -7.9317 -7.6948 -7.6948 -7.4083 -7.4083 2.1268 2.1268 2.2633 2.2633 3.5754 3.5754 10.2121 10.2121 11.2618 11.2618 12.7788 12.7788 13.0365 13.0365 k = 0.3952 0.3952-0.0000 ( 1700 PWs) bands (ev): -24.1155 -24.1155 -9.0665 -9.0665 -7.9232 -7.9232 -7.6758 -7.6758 -7.4082 -7.4082 2.1230 2.1230 2.2762 2.2762 3.5673 3.5673 10.2624 10.2624 11.2860 11.2860 12.8023 12.8023 13.1027 13.1027 k = 0.3871 0.3871-0.0000 ( 1702 PWs) bands (ev): -24.1166 -24.1166 -9.0857 -9.0857 -7.9148 -7.9148 -7.6564 -7.6564 -7.4080 -7.4080 2.1195 2.1195 2.2903 2.2903 3.5588 3.5588 10.3147 10.3147 11.3101 11.3101 12.8275 12.8275 13.1734 13.1734 k = 0.3790 0.3790-0.0000 ( 1702 PWs) bands (ev): -24.1178 -24.1178 -9.1049 -9.1049 -7.9064 -7.9064 -7.6368 -7.6368 -7.4076 -7.4076 2.1167 2.1167 2.3055 2.3055 3.5501 3.5501 10.3686 10.3686 11.3336 11.3336 12.8545 12.8545 13.2483 13.2483 k = 0.3710 0.3710-0.0000 ( 1702 PWs) bands (ev): -24.1191 -24.1191 -9.1239 -9.1239 -7.8981 -7.8981 -7.6174 -7.6174 -7.4070 -7.4070 2.1148 2.1148 2.3218 2.3218 3.5412 3.5412 10.4236 10.4236 11.3560 11.3560 12.8831 12.8831 13.3274 13.3274 k = 0.3629 0.3629-0.0000 ( 1698 PWs) bands (ev): -24.1204 -24.1204 -9.1425 -9.1425 -7.8898 -7.8898 -7.5985 -7.5985 -7.4060 -7.4060 2.1138 2.1138 2.3392 2.3392 3.5322 3.5322 10.4793 10.4793 11.3764 11.3764 12.9134 12.9134 13.4104 13.4104 k = 0.3548 0.3548-0.0000 ( 1698 PWs) bands (ev): -24.1218 -24.1218 -9.1606 -9.1606 -7.8815 -7.8815 -7.5802 -7.5802 -7.4047 -7.4047 2.1140 2.1140 2.3577 2.3577 3.5231 3.5231 10.5352 10.5352 11.3941 11.3941 12.9453 12.9453 13.4970 13.4970 k = 0.3468 0.3468-0.0000 ( 1698 PWs) bands (ev): -24.1233 -24.1233 -9.1782 -9.1782 -7.8732 -7.8732 -7.5630 -7.5630 -7.4028 -7.4028 2.1156 2.1156 2.3771 2.3771 3.5139 3.5139 10.5908 10.5908 11.4084 11.4084 12.9787 12.9787 13.5870 13.5870 k = 0.3387 0.3387-0.0000 ( 1702 PWs) bands (ev): -24.1248 -24.1248 -9.1952 -9.1952 -7.8649 -7.8649 -7.5470 -7.5470 -7.4004 -7.4004 2.1187 2.1187 2.3975 2.3975 3.5049 3.5049 10.6456 10.6456 11.4186 11.4186 13.0137 13.0137 13.6798 13.6798 k = 0.3306 0.3306-0.0000 ( 1710 PWs) bands (ev): -24.1264 -24.1264 -9.2115 -9.2115 -7.8566 -7.8566 -7.5325 -7.5325 -7.3972 -7.3972 2.1234 2.1234 2.4189 2.4189 3.4959 3.4959 10.6989 10.6989 11.4237 11.4237 13.0502 13.0502 13.6400 13.6400 k = 0.3226 0.3226-0.0000 ( 1706 PWs) bands (ev): -24.1280 -24.1280 -9.2271 -9.2271 -7.8483 -7.8483 -7.5197 -7.5197 -7.3931 -7.3931 2.1299 2.1299 2.4412 2.4412 3.4871 3.4871 10.7503 10.7503 11.4233 11.4233 13.0881 13.0881 13.5065 13.5065 k = 0.3145 0.3145-0.0000 ( 1710 PWs) bands (ev): -24.1297 -24.1297 -9.2418 -9.2418 -7.8400 -7.8400 -7.5088 -7.5088 -7.3882 -7.3882 2.1383 2.1383 2.4644 2.4644 3.4786 3.4786 10.7991 10.7991 11.4167 11.4167 13.1273 13.1273 13.3732 13.3732 k = 0.3065 0.3065-0.0000 ( 1706 PWs) bands (ev): -24.1313 -24.1313 -9.2557 -9.2557 -7.8317 -7.8317 -7.4997 -7.4997 -7.3824 -7.3824 2.1487 2.1487 2.4885 2.4885 3.4702 3.4702 10.8447 10.8447 11.4036 11.4036 13.1679 13.1679 13.2404 13.2404 k = 0.2984 0.2984-0.0000 ( 1706 PWs) bands (ev): -24.1331 -24.1331 -9.2687 -9.2687 -7.8234 -7.8234 -7.4924 -7.4924 -7.3761 -7.3761 2.1612 2.1612 2.5134 2.5134 3.4622 3.4622 10.8865 10.8865 11.3837 11.3837 13.1081 13.1081 13.2098 13.2098 k = 0.2903 0.2903-0.0000 ( 1716 PWs) bands (ev): -24.1349 -24.1349 -9.2808 -9.2808 -7.8151 -7.8151 -7.4867 -7.4867 -7.3693 -7.3693 2.1759 2.1759 2.5391 2.5391 3.4545 3.4545 10.9238 10.9238 11.3570 11.3570 12.9765 12.9765 13.2527 13.2527 k = 0.2823 0.2823-0.0000 ( 1716 PWs) bands (ev): -24.1367 -24.1367 -9.2919 -9.2919 -7.8069 -7.8069 -7.4823 -7.4823 -7.3625 -7.3625 2.1928 2.1928 2.5655 2.5655 3.4472 3.4472 10.9559 10.9559 11.3236 11.3236 12.8457 12.8457 13.2968 13.2968 k = 0.2742 0.2742-0.0000 ( 1712 PWs) bands (ev): -24.1385 -24.1385 -9.3021 -9.3021 -7.7988 -7.7988 -7.4790 -7.4790 -7.3558 -7.3558 2.2121 2.2121 2.5927 2.5927 3.4403 3.4403 10.9822 10.9822 11.2839 11.2839 12.7159 12.7159 13.3419 13.3419 k = 0.2661 0.2661-0.0000 ( 1716 PWs) bands (ev): -24.1403 -24.1403 -9.3114 -9.3114 -7.7908 -7.7908 -7.4765 -7.4765 -7.3495 -7.3495 2.2336 2.2336 2.6206 2.6206 3.4338 3.4338 11.0021 11.0021 11.2384 11.2384 12.5872 12.5872 13.3880 13.3880 k = 0.2581 0.2581-0.0000 ( 1708 PWs) bands (ev): -24.1422 -24.1422 -9.3196 -9.3196 -7.7829 -7.7829 -7.4747 -7.4747 -7.3439 -7.3439 2.2574 2.2574 2.6491 2.6491 3.4278 3.4278 11.0150 11.0150 11.1877 11.1877 12.4596 12.4596 13.4349 13.4349 k = 0.2500 0.2500-0.0000 ( 1708 PWs) bands (ev): -24.1440 -24.1440 -9.3269 -9.3269 -7.7752 -7.7752 -7.4733 -7.4733 -7.3391 -7.3391 2.2836 2.2836 2.6782 2.6782 3.4222 3.4222 11.0201 11.0201 11.1325 11.1325 12.3334 12.3334 13.4826 13.4826 k = 0.2419 0.2419-0.0000 ( 1708 PWs) bands (ev): -24.1459 -24.1459 -9.3333 -9.3333 -7.7677 -7.7677 -7.4723 -7.4723 -7.3351 -7.3351 2.3121 2.3121 2.7078 2.7078 3.4171 3.4171 11.0163 11.0163 11.0745 11.0745 12.2087 12.2087 13.5309 13.5309 k = 0.2339 0.2339-0.0000 ( 1717 PWs) bands (ev): -24.1478 -24.1478 -9.3387 -9.3387 -7.7605 -7.7605 -7.4715 -7.4715 -7.3322 -7.3322 2.3428 2.3428 2.7378 2.7378 3.4125 3.4125 10.9933 10.9933 11.0242 11.0242 12.0857 12.0857 13.5798 13.5798 k = 0.2258 0.2258-0.0000 ( 1717 PWs) bands (ev): -24.1496 -24.1496 -9.3432 -9.3432 -7.7535 -7.7535 -7.4708 -7.4708 -7.3302 -7.3302 2.3757 2.3757 2.7683 2.7683 3.4083 3.4083 10.9352 10.9352 10.9982 10.9982 11.9644 11.9644 13.6291 13.6291 k = 0.2177 0.2177-0.0000 ( 1713 PWs) bands (ev): -24.1515 -24.1515 -9.3467 -9.3467 -7.7468 -7.7468 -7.4703 -7.4703 -7.3293 -7.3293 2.4108 2.4108 2.7992 2.7992 3.4047 3.4047 10.8671 10.8671 10.9723 10.9723 11.8451 11.8451 13.6788 13.6788 k = 0.2097 0.2097-0.0000 ( 1709 PWs) bands (ev): -24.1533 -24.1533 -9.3494 -9.3494 -7.7404 -7.7404 -7.4697 -7.4697 -7.3293 -7.3293 2.4478 2.4478 2.8303 2.8303 3.4016 3.4016 10.7956 10.7956 10.9404 10.9404 11.7279 11.7279 13.7287 13.7287 k = 0.2016 0.2016-0.0000 ( 1703 PWs) bands (ev): -24.1551 -24.1551 -9.3513 -9.3513 -7.7344 -7.7344 -7.4692 -7.4692 -7.3303 -7.3303 2.4868 2.4868 2.8615 2.8615 3.3989 3.3989 10.7218 10.7218 10.9027 10.9027 11.6130 11.6130 13.7786 13.7786 k = 0.1935 0.1935-0.0000 ( 1705 PWs) bands (ev): -24.1569 -24.1569 -9.3523 -9.3523 -7.7289 -7.7289 -7.4686 -7.4686 -7.3322 -7.3322 2.5275 2.5275 2.8929 2.8929 3.3967 3.3967 10.6462 10.6462 10.8597 10.8597 11.5005 11.5005 13.8285 13.8285 k = 0.1855 0.1855-0.0000 ( 1715 PWs) bands (ev): -24.1587 -24.1587 -9.3526 -9.3526 -7.7237 -7.7237 -7.4680 -7.4680 -7.3351 -7.3351 2.5698 2.5698 2.9244 2.9244 3.3950 3.3950 10.5690 10.5690 10.8123 10.8123 11.3907 11.3907 13.8781 13.8781 k = 0.1774 0.1774-0.0000 ( 1715 PWs) bands (ev): -24.1604 -24.1604 -9.3521 -9.3521 -7.7190 -7.7190 -7.4672 -7.4672 -7.3387 -7.3387 2.6135 2.6135 2.9558 2.9558 3.3937 3.3937 10.4905 10.4905 10.7613 10.7613 11.2836 11.2836 13.9275 13.9275 k = 0.1694 0.1694-0.0000 ( 1715 PWs) bands (ev): -24.1621 -24.1621 -9.3510 -9.3510 -7.7148 -7.7148 -7.4663 -7.4663 -7.3430 -7.3430 2.6584 2.6584 2.9870 2.9870 3.3929 3.3929 10.4109 10.4109 10.7079 10.7079 11.1795 11.1795 13.9763 13.9763 k = 0.1613 0.1613-0.0000 ( 1715 PWs) bands (ev): -24.1637 -24.1637 -9.3492 -9.3492 -7.7111 -7.7111 -7.4653 -7.4653 -7.3479 -7.3479 2.7043 2.7043 3.0180 3.0180 3.3924 3.3924 10.3305 10.3305 10.6530 10.6530 11.0785 11.0785 14.0245 14.0245 k = 0.1532 0.1532-0.0000 ( 1713 PWs) bands (ev): -24.1653 -24.1653 -9.3469 -9.3469 -7.7079 -7.7079 -7.4642 -7.4642 -7.3534 -7.3534 2.7509 2.7509 3.0486 3.0486 3.3924 3.3924 10.2495 10.2495 10.5974 10.5974 10.9808 10.9808 14.0719 14.0719 k = 0.1452 0.1452-0.0000 ( 1727 PWs) bands (ev): -24.1669 -24.1669 -9.3441 -9.3441 -7.7052 -7.7052 -7.4630 -7.4630 -7.3593 -7.3593 2.7980 2.7980 3.0787 3.0787 3.3928 3.3928 10.1681 10.1681 10.5420 10.5420 10.8866 10.8866 14.1182 14.1182 k = 0.1371 0.1371-0.0000 ( 1727 PWs) bands (ev): -24.1684 -24.1684 -9.3409 -9.3409 -7.7030 -7.7030 -7.4616 -7.4616 -7.3656 -7.3656 2.8452 2.8452 3.1083 3.1083 3.3935 3.3935 10.0868 10.0868 10.4875 10.4875 10.7962 10.7962 14.1634 14.1634 k = 0.1290 0.1290-0.0000 ( 1729 PWs) bands (ev): -24.1698 -24.1698 -9.3373 -9.3373 -7.7014 -7.7014 -7.4601 -7.4601 -7.3721 -7.3721 2.8923 2.8923 3.1373 3.1373 3.3946 3.3946 10.0059 10.0059 10.4344 10.4344 10.7095 10.7095 14.2073 14.2073 k = 0.1210 0.1210-0.0000 ( 1729 PWs) bands (ev): -24.1712 -24.1712 -9.3333 -9.3333 -7.7001 -7.7001 -7.4585 -7.4585 -7.3787 -7.3787 2.9388 2.9388 3.1655 3.1655 3.3960 3.3960 9.9259 9.9259 10.3833 10.3833 10.6269 10.6269 14.2497 14.2497 k = 0.1129 0.1129-0.0000 ( 1721 PWs) bands (ev): -24.1724 -24.1724 -9.3292 -9.3292 -7.6994 -7.6994 -7.4568 -7.4568 -7.3853 -7.3853 2.9844 2.9844 3.1929 3.1929 3.3978 3.3978 9.8475 9.8475 10.3345 10.3345 10.5486 10.5486 14.2904 14.2904 k = 0.1048 0.1048-0.0000 ( 1723 PWs) bands (ev): -24.1737 -24.1737 -9.3249 -9.3249 -7.6991 -7.6991 -7.4552 -7.4552 -7.3919 -7.3919 3.0286 3.0286 3.2194 3.2194 3.3999 3.3999 9.7710 9.7710 10.2884 10.2884 10.4747 10.4747 14.3293 14.3293 k = 0.0968 0.0968-0.0000 ( 1723 PWs) bands (ev): -24.1748 -24.1748 -9.3205 -9.3205 -7.6991 -7.6991 -7.4534 -7.4534 -7.3983 -7.3983 3.0710 3.0710 3.2449 3.2449 3.4024 3.4024 9.6971 9.6971 10.2451 10.2451 10.4054 10.4054 14.3661 14.3661 k = 0.0887 0.0887-0.0000 ( 1727 PWs) bands (ev): -24.1759 -24.1759 -9.3161 -9.3161 -7.6995 -7.6995 -7.4517 -7.4517 -7.4045 -7.4045 3.1111 3.1111 3.2694 3.2694 3.4052 3.4052 9.6264 9.6264 10.2049 10.2049 10.3409 10.3409 14.4007 14.4007 k = 0.0806 0.0806-0.0000 ( 1727 PWs) bands (ev): -24.1769 -24.1769 -9.3118 -9.3118 -7.7002 -7.7002 -7.4501 -7.4501 -7.4103 -7.4103 3.1482 3.1482 3.2929 3.2929 3.4083 3.4083 9.5594 9.5594 10.1678 10.1678 10.2813 10.2813 14.4330 14.4330 k = 0.0726 0.0726-0.0000 ( 1733 PWs) bands (ev): -24.1778 -24.1778 -9.3076 -9.3076 -7.7011 -7.7011 -7.4485 -7.4485 -7.4158 -7.4158 3.1819 3.1819 3.3155 3.3155 3.4118 3.4118 9.4968 9.4968 10.1341 10.1341 10.2268 10.2268 14.4627 14.4627 k = 0.0645 0.0645-0.0000 ( 1733 PWs) bands (ev): -24.1786 -24.1786 -9.3036 -9.3036 -7.7021 -7.7021 -7.4470 -7.4470 -7.4208 -7.4208 3.2117 3.2117 3.3371 3.3371 3.4156 3.4156 9.4390 9.4390 10.1037 10.1037 10.1776 10.1776 14.4897 14.4897 k = 0.0565 0.0565-0.0000 ( 1737 PWs) bands (ev): -24.1793 -24.1793 -9.3000 -9.3000 -7.7033 -7.7033 -7.4456 -7.4456 -7.4253 -7.4253 3.2372 3.2372 3.3577 3.3577 3.4196 3.4196 9.3866 9.3866 10.0768 10.0768 10.1338 10.1338 14.5139 14.5139 k = 0.0484 0.0484-0.0000 ( 1741 PWs) bands (ev): -24.1800 -24.1800 -9.2967 -9.2967 -7.7044 -7.7044 -7.4443 -7.4443 -7.4293 -7.4293 3.2583 3.2583 3.3770 3.3770 3.4238 3.4238 9.3402 9.3402 10.0534 10.0534 10.0955 10.0955 14.5352 14.5352 k = 0.0403 0.0403-0.0000 ( 1743 PWs) bands (ev): -24.1805 -24.1805 -9.2938 -9.2938 -7.7055 -7.7055 -7.4432 -7.4432 -7.4327 -7.4327 3.2751 3.2751 3.3946 3.3946 3.4279 3.4279 9.3000 9.3000 10.0335 10.0335 10.0629 10.0629 14.5533 14.5533 k = 0.0323 0.0323-0.0000 ( 1743 PWs) bands (ev): -24.1810 -24.1810 -9.2913 -9.2913 -7.7065 -7.7065 -7.4423 -7.4423 -7.4355 -7.4355 3.2880 3.2880 3.4100 3.4100 3.4317 3.4317 9.2666 9.2666 10.0172 10.0172 10.0361 10.0361 14.5682 14.5683 k = 0.0242 0.0242-0.0000 ( 1743 PWs) bands (ev): -24.1813 -24.1813 -9.2893 -9.2893 -7.7074 -7.7074 -7.4416 -7.4416 -7.4378 -7.4378 3.2974 3.2974 3.4226 3.4226 3.4350 3.4350 9.2403 9.2403 10.0045 10.0045 10.0152 10.0152 14.5798 14.5798 k = 0.0161 0.0161-0.0000 ( 1743 PWs) bands (ev): -24.1815 -24.1815 -9.2879 -9.2879 -7.7080 -7.7080 -7.4410 -7.4410 -7.4393 -7.4393 3.3038 3.3038 3.4320 3.4320 3.4375 3.4375 9.2213 9.2213 9.9954 9.9954 10.0002 10.0002 14.5878 14.5878 k = 0.0081 0.0081-0.0000 ( 1743 PWs) bands (ev): -24.1817 -24.1817 -9.2870 -9.2870 -7.7084 -7.7084 -7.4407 -7.4407 -7.4403 -7.4403 3.3075 3.3075 3.4377 3.4377 3.4391 3.4391 9.2098 9.2098 9.9900 9.9900 9.9912 9.9912 14.5922 14.5925 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -24.1817 -24.1817 -9.2867 -9.2867 -7.7085 -7.7085 -7.4406 -7.4406 -7.4406 -7.4406 3.3087 3.3087 3.4397 3.4397 3.4397 3.4397 9.2059 9.2059 9.9881 9.9881 9.9881 9.9881 14.5934 14.5934 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -24.1817 -24.1817 -9.2867 -9.2867 -7.7085 -7.7085 -7.4406 -7.4406 -7.4406 -7.4406 3.3087 3.3087 3.4397 3.4397 3.4397 3.4397 9.2059 9.2059 9.9881 9.9881 9.9881 9.9881 14.5934 14.5934 k = 0.0067 0.0067 0.0067 ( 1743 PWs) bands (ev): -24.1817 -24.1817 -9.2870 -9.2870 -7.7084 -7.7084 -7.4408 -7.4408 -7.4402 -7.4402 3.3075 3.3075 3.4380 3.4380 3.4389 3.4389 9.2099 9.2099 9.9906 9.9906 9.9906 9.9906 14.5922 14.5933 k = 0.0133 0.0133 0.0133 ( 1743 PWs) bands (ev): -24.1815 -24.1815 -9.2879 -9.2879 -7.7080 -7.7080 -7.4412 -7.4412 -7.4392 -7.4392 3.3038 3.3038 3.4328 3.4328 3.4364 3.4364 9.2217 9.2217 9.9980 9.9980 9.9981 9.9981 14.5880 14.5886 k = 0.0200 0.0200 0.0200 ( 1743 PWs) bands (ev): -24.1813 -24.1813 -9.2894 -9.2894 -7.7073 -7.7073 -7.4419 -7.4419 -7.4374 -7.4374 3.2975 3.2975 3.4245 3.4245 3.4322 3.4322 9.2412 9.2412 10.0103 10.0103 10.0105 10.0105 14.5813 14.5814 k = 0.0267 0.0267 0.0267 ( 1743 PWs) bands (ev): -24.1809 -24.1809 -9.2914 -9.2914 -7.7065 -7.7065 -7.4429 -7.4429 -7.4349 -7.4349 3.2886 3.2886 3.4132 3.4132 3.4264 3.4264 9.2682 9.2682 10.0274 10.0274 10.0278 10.0278 14.5719 14.5719 k = 0.0333 0.0333 0.0333 ( 1743 PWs) bands (ev): -24.1805 -24.1805 -9.2939 -9.2939 -7.7056 -7.7056 -7.4442 -7.4442 -7.4316 -7.4316 3.2768 3.2768 3.3994 3.3994 3.4191 3.4191 9.3026 9.3026 10.0494 10.0494 10.0499 10.0499 14.5598 14.5598 k = 0.0400 0.0400 0.0400 ( 1737 PWs) bands (ev): -24.1799 -24.1799 -9.2968 -9.2968 -7.7045 -7.7045 -7.4458 -7.4458 -7.4277 -7.4277 3.2621 3.2621 3.3835 3.3835 3.4101 3.4101 9.3440 9.3440 10.0760 10.0760 10.0768 10.0768 14.5448 14.5448 k = 0.0467 0.0467 0.0467 ( 1743 PWs) bands (ev): -24.1793 -24.1793 -9.3000 -9.3000 -7.7035 -7.7035 -7.4476 -7.4476 -7.4231 -7.4231 3.2443 3.2443 3.3660 3.3660 3.3996 3.3996 9.3921 9.3921 10.1073 10.1073 10.1084 10.1084 14.5271 14.5272 k = 0.0533 0.0533 0.0533 ( 1737 PWs) bands (ev): -24.1785 -24.1785 -9.3036 -9.3036 -7.7026 -7.7026 -7.4497 -7.4497 -7.4179 -7.4179 3.2234 3.2234 3.3474 3.3474 3.3877 3.3877 9.4465 9.4465 10.1432 10.1432 10.1445 10.1445 14.5066 14.5066 k = 0.0600 0.0600 0.0600 ( 1728 PWs) bands (ev): -24.1777 -24.1777 -9.3073 -9.3073 -7.7018 -7.7018 -7.4521 -7.4521 -7.4120 -7.4120 3.1993 3.1993 3.3280 3.3280 3.3743 3.3743 9.5067 9.5067 10.1835 10.1835 10.1851 10.1851 14.4835 14.4863 k = 0.0667 0.0667 0.0667 ( 1734 PWs) bands (ev): -24.1767 -24.1767 -9.3113 -9.3113 -7.7012 -7.7012 -7.4547 -7.4547 -7.4056 -7.4056 3.1724 3.1724 3.3081 3.3081 3.3595 3.3595 9.5724 9.5724 10.2280 10.2280 10.2301 10.2301 14.4571 14.4597 k = 0.0733 0.0733 0.0733 ( 1734 PWs) bands (ev): -24.1757 -24.1757 -9.3152 -9.3152 -7.7009 -7.7009 -7.4576 -7.4576 -7.3988 -7.3988 3.1429 3.1429 3.2876 3.2876 3.3434 3.3434 9.6432 9.6432 10.2767 10.2767 10.2791 10.2791 14.4282 14.4286 k = 0.0800 0.0800 0.0800 ( 1725 PWs) bands (ev): -24.1746 -24.1746 -9.3191 -9.3191 -7.7009 -7.7009 -7.4607 -7.4607 -7.3916 -7.3916 3.1114 3.1114 3.2668 3.2668 3.3261 3.3261 9.7185 9.7185 10.3293 10.3293 10.3323 10.3323 14.3966 14.3968 k = 0.0867 0.0867 0.0867 ( 1725 PWs) bands (ev): -24.1734 -24.1734 -9.3228 -9.3228 -7.7013 -7.7013 -7.4641 -7.4641 -7.3841 -7.3841 3.0783 3.0783 3.2455 3.2455 3.3076 3.3076 9.7980 9.7980 10.3858 10.3858 10.3892 10.3892 14.3624 14.3627 k = 0.0933 0.0933 0.0933 ( 1719 PWs) bands (ev): -24.1721 -24.1721 -9.3264 -9.3264 -7.7019 -7.7019 -7.4677 -7.4677 -7.3764 -7.3764 3.0440 3.0440 3.2236 3.2236 3.2880 3.2880 9.8812 9.8812 10.4459 10.4459 10.4498 10.4498 14.3258 14.3259 k = 0.1000 0.1000 0.1000 ( 1722 PWs) bands (ev): -24.1708 -24.1708 -9.3296 -9.3296 -7.7031 -7.7031 -7.4715 -7.4715 -7.3688 -7.3688 3.0091 3.0091 3.2011 3.2011 3.2673 3.2673 9.9677 9.9677 10.5095 10.5095 10.5138 10.5138 14.2868 14.2870 k = 0.1067 0.1067 0.1067 ( 1710 PWs) bands (ev): -24.1693 -24.1693 -9.3324 -9.3324 -7.7045 -7.7045 -7.4755 -7.4755 -7.3611 -7.3611 2.9740 2.9740 3.1781 3.1781 3.2456 3.2456 10.0572 10.0572 10.5762 10.5762 10.5811 10.5811 14.2459 14.2461 k = 0.1133 0.1133 0.1133 ( 1710 PWs) bands (ev): -24.1678 -24.1678 -9.3347 -9.3347 -7.7063 -7.7063 -7.4797 -7.4797 -7.3538 -7.3538 2.9389 2.9389 3.1544 3.1544 3.2229 3.2229 10.1492 10.1492 10.6460 10.6460 10.6514 10.6514 14.2029 14.2031 k = 0.1200 0.1200 0.1200 ( 1704 PWs) bands (ev): -24.1662 -24.1662 -9.3364 -9.3364 -7.7085 -7.7085 -7.4841 -7.4841 -7.3467 -7.3467 2.9043 2.9043 3.1302 3.1302 3.1994 3.1994 10.2435 10.2435 10.7185 10.7185 10.7245 10.7245 14.1585 14.1591 k = 0.1267 0.1267 0.1267 ( 1704 PWs) bands (ev): -24.1645 -24.1645 -9.3376 -9.3376 -7.7111 -7.7111 -7.4887 -7.4887 -7.3402 -7.3402 2.8705 2.8705 3.1053 3.1053 3.1751 3.1751 10.3397 10.3397 10.7935 10.7935 10.8001 10.8001 14.1128 14.1133 k = 0.1333 0.1333 0.1333 ( 1704 PWs) bands (ev): -24.1628 -24.1628 -9.3380 -9.3380 -7.7141 -7.7141 -7.4935 -7.4935 -7.3343 -7.3343 2.8377 2.8377 3.0799 3.0799 3.1501 3.1501 10.4375 10.4375 10.8708 10.8708 10.8779 10.8779 14.0662 14.0663 k = 0.1400 0.1400 0.1400 ( 1710 PWs) bands (ev): -24.1611 -24.1611 -9.3377 -9.3377 -7.7173 -7.7173 -7.4984 -7.4984 -7.3290 -7.3290 2.8061 2.8061 3.0539 3.0539 3.1243 3.1243 10.5367 10.5367 10.9500 10.9500 10.9578 10.9578 14.0190 14.0190 k = 0.1467 0.1467 0.1467 ( 1704 PWs) bands (ev): -24.1592 -24.1592 -9.3366 -9.3366 -7.7209 -7.7209 -7.5034 -7.5034 -7.3246 -7.3246 2.7760 2.7760 3.0275 3.0275 3.0980 3.0980 10.6370 10.6370 11.0309 11.0309 11.0392 11.0392 13.9715 13.9716 k = 0.1533 0.1533 0.1533 ( 1710 PWs) bands (ev): -24.1574 -24.1574 -9.3346 -9.3346 -7.7247 -7.7247 -7.5086 -7.5086 -7.3211 -7.3211 2.7473 2.7473 3.0006 3.0006 3.0710 3.0710 10.7381 10.7381 11.1131 11.1131 11.1220 11.1220 13.9239 13.9242 k = 0.1600 0.1600 0.1600 ( 1719 PWs) bands (ev): -24.1554 -24.1554 -9.3317 -9.3317 -7.7289 -7.7289 -7.5140 -7.5140 -7.3187 -7.3187 2.7203 2.7203 2.9733 2.9733 3.0435 3.0435 10.8400 10.8400 11.1962 11.1962 11.2058 11.2058 13.8772 13.8775 k = 0.1667 0.1667 0.1667 ( 1719 PWs) bands (ev): -24.1535 -24.1535 -9.3279 -9.3279 -7.7332 -7.7332 -7.5194 -7.5194 -7.3172 -7.3172 2.6951 2.6951 2.9457 2.9457 3.0156 3.0156 10.9424 10.9424 11.2800 11.2800 11.2902 11.2902 13.8316 13.8321 k = 0.1733 0.1733 0.1733 ( 1719 PWs) bands (ev): -24.1514 -24.1514 -9.3231 -9.3231 -7.7378 -7.7378 -7.5249 -7.5249 -7.3169 -7.3169 2.6716 2.6716 2.9177 2.9177 2.9872 2.9872 11.0451 11.0451 11.3640 11.3640 11.3748 11.3748 13.7877 13.7880 k = 0.1800 0.1800 0.1800 ( 1716 PWs) bands (ev): -24.1494 -24.1494 -9.3173 -9.3173 -7.7426 -7.7426 -7.5304 -7.5304 -7.3177 -7.3177 2.6499 2.6499 2.8894 2.8894 2.9584 2.9584 11.1480 11.1480 11.4477 11.4477 11.4592 11.4592 13.7458 13.7466 k = 0.1867 0.1867 0.1867 ( 1710 PWs) bands (ev): -24.1473 -24.1473 -9.3106 -9.3106 -7.7475 -7.7475 -7.5361 -7.5361 -7.3197 -7.3197 2.6299 2.6299 2.8610 2.8610 2.9293 2.9293 11.2510 11.2510 11.5308 11.5308 11.5428 11.5428 13.7064 13.7070 k = 0.1933 0.1933 0.1933 ( 1716 PWs) bands (ev): -24.1452 -24.1452 -9.3028 -9.3028 -7.7527 -7.7527 -7.5418 -7.5418 -7.3230 -7.3230 2.6115 2.6115 2.8323 2.8323 2.8999 2.8999 11.3539 11.3539 11.6125 11.6125 11.6252 11.6252 13.6701 13.6702 k = 0.2000 0.2000 0.2000 ( 1716 PWs) bands (ev): -24.1430 -24.1430 -9.2939 -9.2939 -7.7580 -7.7580 -7.5475 -7.5475 -7.3274 -7.3274 2.5947 2.5947 2.8036 2.8036 2.8702 2.8702 11.4565 11.4565 11.6926 11.6926 11.7058 11.7058 13.6375 13.6379 k = 0.2067 0.2067 0.2067 ( 1704 PWs) bands (ev): -24.1408 -24.1408 -9.2841 -9.2841 -7.7635 -7.7635 -7.5533 -7.5533 -7.3331 -7.3331 2.5793 2.5793 2.7749 2.7749 2.8403 2.8403 11.5587 11.5587 11.7702 11.7702 11.7840 11.7840 13.6089 13.6092 k = 0.2133 0.2133 0.2133 ( 1698 PWs) bands (ev): -24.1386 -24.1386 -9.2732 -9.2732 -7.7690 -7.7690 -7.5591 -7.5591 -7.3399 -7.3399 2.5652 2.5652 2.7462 2.7462 2.8102 2.8102 11.6604 11.6604 11.8449 11.8449 11.8592 11.8592 13.5847 13.5847 k = 0.2200 0.2200 0.2200 ( 1704 PWs) bands (ev): -24.1364 -24.1364 -9.2613 -9.2613 -7.7748 -7.7748 -7.5649 -7.5649 -7.3479 -7.3479 2.5520 2.5520 2.7178 2.7178 2.7800 2.7800 11.7612 11.7612 11.9160 11.9160 11.9308 11.9308 13.5070 13.5070 k = 0.2267 0.2267 0.2267 ( 1704 PWs) bands (ev): -24.1342 -24.1342 -9.2484 -9.2484 -7.7806 -7.7806 -7.5707 -7.5707 -7.3571 -7.3571 2.5396 2.5396 2.6897 2.6897 2.7497 2.7497 11.8608 11.8608 11.9830 11.9830 11.9982 11.9982 13.3664 13.3664 k = 0.2333 0.2333 0.2333 ( 1704 PWs) bands (ev): -24.1320 -24.1320 -9.2346 -9.2346 -7.7866 -7.7866 -7.5765 -7.5765 -7.3673 -7.3673 2.5275 2.5275 2.6621 2.6621 2.7193 2.7193 11.9588 11.9588 12.0452 12.0452 12.0608 12.0608 13.2314 13.2314 k = 0.2400 0.2400 0.2400 ( 1713 PWs) bands (ev): -24.1298 -24.1298 -9.2199 -9.2199 -7.7926 -7.7926 -7.5822 -7.5822 -7.3785 -7.3785 2.5153 2.5153 2.6354 2.6354 2.6888 2.6888 12.0543 12.0543 12.1022 12.1022 12.1182 12.1182 13.1037 13.1037 k = 0.2467 0.2467 0.2467 ( 1713 PWs) bands (ev): -24.1276 -24.1276 -9.2042 -9.2042 -7.7987 -7.7987 -7.5880 -7.5880 -7.3906 -7.3906 2.5024 2.5024 2.6100 2.6100 2.6584 2.6584 12.1456 12.1456 12.1536 12.1536 12.1700 12.1700 12.9854 12.9854 k = 0.2533 0.2533 0.2533 ( 1713 PWs) bands (ev): -24.1254 -24.1254 -9.1877 -9.1877 -7.8049 -7.8049 -7.5936 -7.5936 -7.4035 -7.4035 2.4881 2.4881 2.5864 2.5864 2.6280 2.6280 12.1994 12.1994 12.2162 12.2162 12.2297 12.2297 12.8803 12.8803 k = 0.2600 0.2600 0.2600 ( 1713 PWs) bands (ev): -24.1232 -24.1232 -9.1704 -9.1704 -7.8112 -7.8112 -7.5993 -7.5993 -7.4172 -7.4172 2.4717 2.4717 2.5650 2.5650 2.5977 2.5977 12.2396 12.2396 12.2567 12.2567 12.2995 12.2995 12.7957 12.7957 k = 0.2667 0.2667 0.2667 ( 1707 PWs) bands (ev): -24.1210 -24.1210 -9.1523 -9.1523 -7.8175 -7.8175 -7.6048 -7.6048 -7.4314 -7.4314 2.4528 2.4528 2.5462 2.5462 2.5676 2.5676 12.2744 12.2744 12.2919 12.2919 12.3407 12.3407 12.7463 12.7463 k = 0.2733 0.2733 0.2733 ( 1701 PWs) bands (ev): -24.1188 -24.1188 -9.1336 -9.1336 -7.8239 -7.8239 -7.6103 -7.6103 -7.4462 -7.4462 2.4314 2.4314 2.5297 2.5297 2.5375 2.5375 12.3042 12.3042 12.3222 12.3222 12.3380 12.3380 12.7476 12.7476 k = 0.2800 0.2800 0.2800 ( 1700 PWs) bands (ev): -24.1166 -24.1166 -9.1143 -9.1143 -7.8304 -7.8304 -7.6156 -7.6156 -7.4614 -7.4614 2.4080 2.4080 2.5077 2.5077 2.5149 2.5149 12.2968 12.2968 12.3308 12.3308 12.3483 12.3483 12.7935 12.7935 k = 0.2867 0.2867 0.2867 ( 1700 PWs) bands (ev): -24.1145 -24.1145 -9.0944 -9.0944 -7.8369 -7.8369 -7.6209 -7.6209 -7.4769 -7.4769 2.3832 2.3832 2.4782 2.4782 2.5010 2.5010 12.2398 12.2398 12.3527 12.3527 12.3709 12.3709 12.8634 12.8634 k = 0.2933 0.2933 0.2933 ( 1694 PWs) bands (ev): -24.1124 -24.1124 -9.0741 -9.0741 -7.8435 -7.8435 -7.6261 -7.6261 -7.4926 -7.4926 2.3575 2.3575 2.4489 2.4489 2.4874 2.4874 12.1792 12.1792 12.3720 12.3720 12.3907 12.3907 12.9439 12.9439 k = 0.3000 0.3000 0.3000 ( 1694 PWs) bands (ev): -24.1103 -24.1103 -9.0534 -9.0534 -7.8501 -7.8501 -7.6312 -7.6312 -7.5084 -7.5084 2.3312 2.3312 2.4199 2.4199 2.4735 2.4735 12.1213 12.1213 12.3891 12.3891 12.4084 12.4084 13.0289 13.0289 k = 0.3067 0.3067 0.3067 ( 1706 PWs) bands (ev): -24.1083 -24.1083 -9.0324 -9.0324 -7.8568 -7.8568 -7.6361 -7.6361 -7.5241 -7.5241 2.3047 2.3047 2.3913 2.3913 2.4590 2.4590 12.0690 12.0690 12.4048 12.4048 12.4246 12.4246 13.1156 13.1156 k = 0.3133 0.3133 0.3133 ( 1709 PWs) bands (ev): -24.1063 -24.1063 -9.0112 -9.0112 -7.8635 -7.8635 -7.6410 -7.6410 -7.5396 -7.5396 2.2783 2.2783 2.3632 2.3632 2.4436 2.4436 12.0237 12.0237 12.4195 12.4195 12.4399 12.4399 13.2025 13.2025 k = 0.3200 0.3200 0.3200 ( 1709 PWs) bands (ev): -24.1044 -24.1044 -8.9900 -8.9900 -7.8703 -7.8703 -7.6457 -7.6457 -7.5548 -7.5548 2.2519 2.2519 2.3355 2.3355 2.4270 2.4270 11.9861 11.9861 12.4338 12.4338 12.4548 12.4548 13.2887 13.2887 k = 0.3267 0.3267 0.3267 ( 1709 PWs) bands (ev): -24.1025 -24.1025 -8.9688 -8.9688 -7.8771 -7.8771 -7.6503 -7.6503 -7.5696 -7.5696 2.2259 2.2259 2.3082 2.3082 2.4093 2.4093 11.9566 11.9566 12.4480 12.4480 12.4697 12.4697 13.3736 13.3736 k = 0.3333 0.3333 0.3333 ( 1709 PWs) bands (ev): -24.1006 -24.1006 -8.9477 -8.9477 -7.8838 -7.8838 -7.6547 -7.6547 -7.5838 -7.5838 2.2001 2.2001 2.2816 2.2816 2.3903 2.3903 11.9353 11.9353 12.4624 12.4624 12.4848 12.4848 13.4568 13.4568 k = 0.3400 0.3400 0.3400 ( 1709 PWs) bands (ev): -24.0988 -24.0988 -8.9269 -8.9269 -7.8906 -7.8906 -7.6590 -7.6590 -7.5975 -7.5975 2.1748 2.1748 2.2555 2.2555 2.3699 2.3699 11.9224 11.9224 12.4774 12.4774 12.5006 12.5006 13.5377 13.5377 k = 0.3467 0.3467 0.3467 ( 1709 PWs) bands (ev): -24.0970 -24.0970 -8.9064 -8.9064 -7.8973 -7.8973 -7.6631 -7.6631 -7.6104 -7.6104 2.1500 2.1500 2.2301 2.2301 2.3483 2.3483 11.9178 11.9178 12.4931 12.4931 12.5171 12.5171 13.6162 13.6162 k = 0.3533 0.3533 0.3533 ( 1709 PWs) bands (ev): -24.0953 -24.0953 -8.8864 -8.8864 -7.9039 -7.9039 -7.6671 -7.6671 -7.6226 -7.6226 2.1258 2.1258 2.2053 2.2053 2.3255 2.3255 11.9213 11.9213 12.5097 12.5097 12.5344 12.5344 13.6917 13.6917 k = 0.3600 0.3600 0.3600 ( 1706 PWs) bands (ev): -24.0936 -24.0936 -8.8670 -8.8670 -7.9103 -7.9103 -7.6709 -7.6709 -7.6340 -7.6340 2.1021 2.1021 2.1813 2.1813 2.3017 2.3017 11.9328 11.9328 12.5272 12.5272 12.5528 12.5528 13.7639 13.7639 k = 0.3667 0.3667 0.3667 ( 1706 PWs) bands (ev): -24.0920 -24.0920 -8.8483 -8.8483 -7.9166 -7.9166 -7.6746 -7.6746 -7.6445 -7.6445 2.0792 2.0792 2.1581 2.1581 2.2768 2.2768 11.9519 11.9519 12.5457 12.5457 12.5721 12.5721 13.8324 13.8324 k = 0.3733 0.3733 0.3733 ( 1706 PWs) bands (ev): -24.0905 -24.0905 -8.8304 -8.8304 -7.9226 -7.9226 -7.6781 -7.6781 -7.6542 -7.6542 2.0569 2.0569 2.1356 2.1356 2.2512 2.2512 11.9783 11.9783 12.5651 12.5651 12.5924 12.5924 13.8970 13.8970 k = 0.3800 0.3800 0.3800 ( 1700 PWs) bands (ev): -24.0890 -24.0890 -8.8133 -8.8133 -7.9284 -7.9284 -7.6814 -7.6814 -7.6629 -7.6629 2.0354 2.0354 2.1141 2.1141 2.2250 2.2250 12.0117 12.0117 12.5856 12.5856 12.6137 12.6137 13.9572 13.9572 k = 0.3867 0.3867 0.3867 ( 1700 PWs) bands (ev): -24.0876 -24.0876 -8.7972 -8.7972 -7.9338 -7.9338 -7.6845 -7.6845 -7.6708 -7.6708 2.0146 2.0146 2.0934 2.0934 2.1984 2.1984 12.0514 12.0514 12.6069 12.6069 12.6359 12.6359 14.0126 14.0126 k = 0.3933 0.3933 0.3933 ( 1691 PWs) bands (ev): -24.0863 -24.0863 -8.7821 -8.7821 -7.9388 -7.9388 -7.6875 -7.6875 -7.6777 -7.6777 1.9947 1.9947 2.0737 2.0737 2.1717 2.1717 12.0972 12.0972 12.6290 12.6290 12.6589 12.6589 14.0629 14.0629 k = 0.4000 0.4000 0.4000 ( 1691 PWs) bands (ev): -24.0850 -24.0850 -8.7681 -8.7681 -7.9435 -7.9435 -7.6903 -7.6903 -7.6839 -7.6839 1.9756 1.9756 2.0549 2.0549 2.1451 2.1451 12.1483 12.1483 12.6517 12.6517 12.6825 12.6825 14.1077 14.1077 k = 0.4067 0.4067 0.4067 ( 1697 PWs) bands (ev): -24.0838 -24.0838 -8.7552 -8.7552 -7.9477 -7.9477 -7.6929 -7.6929 -7.6892 -7.6892 1.9574 1.9574 2.0372 2.0372 2.1189 2.1189 12.2041 12.2041 12.6749 12.6749 12.7066 12.7066 14.1467 14.1467 k = 0.4133 0.4133 0.4133 ( 1700 PWs) bands (ev): -24.0827 -24.0827 -8.7435 -8.7435 -7.9515 -7.9515 -7.6954 -7.6954 -7.6938 -7.6938 1.9401 1.9401 2.0205 2.0205 2.0933 2.0933 12.2639 12.2639 12.6984 12.6984 12.7310 12.7310 14.1793 14.1793 k = 0.4200 0.4200 0.4200 ( 1700 PWs) bands (ev): -24.0817 -24.0817 -8.7329 -8.7329 -7.9548 -7.9548 -7.6976 -7.6976 -7.6976 -7.6976 1.9237 1.9237 2.0049 2.0049 2.0686 2.0686 12.3270 12.3270 12.7221 12.7221 12.7554 12.7554 14.2048 14.2049 k = 0.4267 0.4267 0.4267 ( 1694 PWs) bands (ev): -24.0807 -24.0807 -8.7233 -8.7233 -7.9577 -7.9577 -7.7008 -7.7008 -7.6997 -7.6997 1.9082 1.9082 1.9904 1.9904 2.0451 2.0451 12.3924 12.3924 12.7456 12.7456 12.7796 12.7796 14.2222 14.2222 k = 0.4333 0.4333 0.4333 ( 1688 PWs) bands (ev): -24.0798 -24.0798 -8.7149 -8.7149 -7.9601 -7.9601 -7.7034 -7.7034 -7.7017 -7.7017 1.8938 1.8938 1.9771 1.9771 2.0230 2.0230 12.4593 12.4593 12.7687 12.7687 12.8034 12.8034 14.2306 14.2306 k = 0.4400 0.4400 0.4400 ( 1694 PWs) bands (ev): -24.0790 -24.0790 -8.7076 -8.7076 -7.9622 -7.9622 -7.7054 -7.7054 -7.7034 -7.7034 1.8803 1.8803 1.9650 1.9650 2.0026 2.0026 12.5264 12.5264 12.7912 12.7912 12.8264 12.8264 14.2319 14.2319 k = 0.4467 0.4467 0.4467 ( 1694 PWs) bands (ev): -24.0783 -24.0783 -8.7012 -8.7012 -7.9639 -7.9639 -7.7071 -7.7071 -7.7050 -7.7050 1.8679 1.8679 1.9540 1.9540 1.9839 1.9839 12.5925 12.5925 12.8129 12.8129 12.8482 12.8482 14.2295 14.2295 k = 0.4533 0.4533 0.4533 ( 1694 PWs) bands (ev): -24.0777 -24.0777 -8.6958 -8.6958 -7.9653 -7.9653 -7.7083 -7.7083 -7.7063 -7.7063 1.8566 1.8566 1.9443 1.9443 1.9673 1.9673 12.6563 12.6563 12.8335 12.8335 12.8687 12.8687 14.2251 14.2251 k = 0.4600 0.4600 0.4600 ( 1694 PWs) bands (ev): -24.0771 -24.0771 -8.6913 -8.6913 -7.9664 -7.9664 -7.7092 -7.7092 -7.7075 -7.7075 1.8464 1.8464 1.9359 1.9359 1.9527 1.9527 12.7160 12.7160 12.8529 12.8529 12.8873 12.8873 14.2195 14.2196 k = 0.4667 0.4667 0.4667 ( 1700 PWs) bands (ev): -24.0767 -24.0767 -8.6876 -8.6876 -7.9673 -7.9673 -7.7098 -7.7098 -7.7086 -7.7086 1.8376 1.8376 1.9287 1.9287 1.9403 1.9403 12.7696 12.7696 12.8713 12.8713 12.9038 12.9038 14.2135 14.2135 k = 0.4733 0.4733 0.4733 ( 1706 PWs) bands (ev): -24.0763 -24.0763 -8.6846 -8.6846 -7.9680 -7.9680 -7.7103 -7.7103 -7.7094 -7.7094 1.8302 1.8302 1.9228 1.9228 1.9302 1.9302 12.8144 12.8144 12.8893 12.8893 12.9179 12.9179 14.2074 14.2074 k = 0.4800 0.4800 0.4800 ( 1706 PWs) bands (ev): -24.0760 -24.0760 -8.6824 -8.6824 -7.9685 -7.9685 -7.7105 -7.7105 -7.7101 -7.7101 1.8242 1.8242 1.9182 1.9182 1.9224 1.9224 12.8474 12.8474 12.9079 12.9079 12.9292 12.9292 14.2017 14.2017 k = 0.4867 0.4867 0.4867 ( 1718 PWs) bands (ev): -24.0758 -24.0758 -8.6808 -8.6808 -7.9688 -7.9688 -7.7107 -7.7107 -7.7106 -7.7106 1.8199 1.8199 1.9149 1.9149 1.9168 1.9168 12.8679 12.8679 12.9259 12.9259 12.9374 12.9374 14.1969 14.1969 k = 0.4933 0.4933 0.4933 ( 1736 PWs) bands (ev): -24.0757 -24.0757 -8.6799 -8.6799 -7.9691 -7.9691 -7.7109 -7.7109 -7.7109 -7.7109 1.8173 1.8173 1.9129 1.9129 1.9134 1.9134 12.8784 12.8784 12.9393 12.9393 12.9425 12.9425 14.1937 14.1937 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -24.0757 -24.0757 -8.6796 -8.6796 -7.9691 -7.9691 -7.7109 -7.7109 -7.7109 -7.7109 1.8164 1.8164 1.9123 1.9123 1.9123 1.9123 12.8816 12.8816 12.9442 12.9442 12.9442 12.9442 14.1926 14.1926 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -24.0757 -24.0757 -8.6796 -8.6796 -7.9691 -7.9691 -7.7109 -7.7109 -7.7109 -7.7109 1.8164 1.8164 1.9123 1.9123 1.9123 1.9123 12.8816 12.8816 12.9442 12.9442 12.9442 12.9442 14.1926 14.1926 k = 0.4919 0.5000 0.4919 ( 1736 PWs) bands (ev): -24.0757 -24.0757 -8.6799 -8.6799 -7.9691 -7.9691 -7.7110 -7.7110 -7.7108 -7.7108 1.8172 1.8172 1.9128 1.9128 1.9134 1.9134 12.8785 12.8785 12.9394 12.9394 12.9425 12.9425 14.1936 14.1936 k = 0.4839 0.5000 0.4839 ( 1718 PWs) bands (ev): -24.0758 -24.0758 -8.6808 -8.6808 -7.9688 -7.9688 -7.7111 -7.7111 -7.7102 -7.7102 1.8198 1.8198 1.9145 1.9145 1.9170 1.9170 12.8682 12.8682 12.9263 12.9263 12.9377 12.9377 14.1960 14.1960 k = 0.4758 0.5000 0.4758 ( 1712 PWs) bands (ev): -24.0760 -24.0760 -8.6823 -8.6823 -7.9685 -7.9685 -7.7112 -7.7112 -7.7094 -7.7094 1.8240 1.8240 1.9173 1.9173 1.9229 1.9229 12.8480 12.8480 12.9086 12.9086 12.9296 12.9296 14.1980 14.1980 k = 0.4677 0.5000 0.4677 ( 1704 PWs) bands (ev): -24.0763 -24.0763 -8.6844 -8.6844 -7.9680 -7.9680 -7.7115 -7.7115 -7.7083 -7.7083 1.8296 1.8296 1.9213 1.9213 1.9313 1.9313 12.8152 12.8152 12.8904 12.8904 12.9186 12.9186 14.1983 14.1983 k = 0.4597 0.5000 0.4597 ( 1696 PWs) bands (ev): -24.0766 -24.0766 -8.6873 -8.6873 -7.9674 -7.9674 -7.7117 -7.7117 -7.7068 -7.7068 1.8366 1.8366 1.9264 1.9264 1.9422 1.9422 12.7707 12.7707 12.8725 12.8725 12.9047 12.9047 14.1963 14.1963 k = 0.4516 0.5000 0.4516 ( 1696 PWs) bands (ev): -24.0771 -24.0771 -8.6908 -8.6908 -7.9667 -7.9667 -7.7119 -7.7119 -7.7050 -7.7050 1.8446 1.8446 1.9326 1.9326 1.9557 1.9557 12.7171 12.7171 12.8538 12.8538 12.8881 12.8881 14.1922 14.1922 k = 0.4435 0.5000 0.4435 ( 1692 PWs) bands (ev): -24.0776 -24.0776 -8.6950 -8.6950 -7.9657 -7.9657 -7.7120 -7.7120 -7.7029 -7.7029 1.8535 1.8535 1.9402 1.9402 1.9718 1.9718 12.6569 12.6569 12.8335 12.8335 12.8692 12.8692 14.1862 14.1862 k = 0.4355 0.5000 0.4355 ( 1692 PWs) bands (ev): -24.0782 -24.0782 -8.7001 -8.7001 -7.9646 -7.9646 -7.7120 -7.7120 -7.7005 -7.7005 1.8630 1.8630 1.9490 1.9490 1.9904 1.9904 12.5920 12.5920 12.8113 12.8113 12.8481 12.8481 14.1784 14.1784 k = 0.4274 0.5000 0.4274 ( 1692 PWs) bands (ev): -24.0789 -24.0789 -8.7059 -8.7059 -7.9632 -7.9632 -7.7119 -7.7119 -7.6977 -7.6977 1.8728 1.8728 1.9593 1.9593 2.0117 2.0117 12.5238 12.5238 12.7871 12.7871 12.8253 12.8253 14.1693 14.1693 k = 0.4194 0.5000 0.4194 ( 1692 PWs) bands (ev): -24.0797 -24.0797 -8.7127 -8.7127 -7.9616 -7.9616 -7.7114 -7.7114 -7.6947 -7.6947 1.8829 1.8829 1.9710 1.9710 2.0354 2.0354 12.4536 12.4536 12.7609 12.7609 12.8009 12.8009 14.1588 14.1588 k = 0.4113 0.5000 0.4113 ( 1692 PWs) bands (ev): -24.0805 -24.0805 -8.7203 -8.7203 -7.9596 -7.9596 -7.7107 -7.7107 -7.6913 -7.6913 1.8928 1.8928 1.9842 1.9842 2.0615 2.0615 12.3824 12.3824 12.7327 12.7327 12.7754 12.7754 14.1472 14.1472 k = 0.4032 0.5000 0.4032 ( 1700 PWs) bands (ev): -24.0815 -24.0815 -8.7289 -8.7289 -7.9574 -7.9574 -7.7097 -7.7097 -7.6876 -7.6876 1.9025 1.9025 1.9990 1.9990 2.0899 2.0899 12.3110 12.3110 12.7028 12.7028 12.7490 12.7490 14.1345 14.1345 k = 0.3952 0.5000 0.3952 ( 1700 PWs) bands (ev): -24.0825 -24.0825 -8.7386 -8.7386 -7.9547 -7.9547 -7.7082 -7.7082 -7.6835 -7.6835 1.9118 1.9118 2.0154 2.0154 2.1204 2.1204 12.2403 12.2403 12.6712 12.6712 12.7218 12.7218 14.1209 14.1209 k = 0.3871 0.5000 0.3871 ( 1696 PWs) bands (ev): -24.0835 -24.0835 -8.7492 -8.7492 -7.9516 -7.9516 -7.7063 -7.7063 -7.6791 -7.6791 1.9205 1.9205 2.0335 2.0335 2.1529 2.1529 12.1709 12.1709 12.6383 12.6383 12.6943 12.6943 14.1064 14.1064 k = 0.3790 0.5000 0.3790 ( 1706 PWs) bands (ev): -24.0847 -24.0847 -8.7609 -8.7609 -7.9481 -7.9481 -7.7039 -7.7039 -7.6745 -7.6745 1.9286 1.9286 2.0531 2.0531 2.1872 2.1872 12.1035 12.1035 12.6041 12.6041 12.6664 12.6664 14.0910 14.0910 k = 0.3710 0.5000 0.3710 ( 1706 PWs) bands (ev): -24.0858 -24.0858 -8.7737 -8.7737 -7.9441 -7.9441 -7.7011 -7.7011 -7.6695 -7.6695 1.9359 1.9359 2.0742 2.0742 2.2230 2.2230 12.0385 12.0385 12.5690 12.5690 12.6385 12.6385 14.0749 14.0749 k = 0.3629 0.5000 0.3629 ( 1710 PWs) bands (ev): -24.0871 -24.0871 -8.7875 -8.7875 -7.9396 -7.9396 -7.6976 -7.6976 -7.6642 -7.6642 1.9425 1.9425 2.0968 2.0968 2.2603 2.2603 11.9766 11.9766 12.5332 12.5332 12.6107 12.6107 14.0582 14.0582 k = 0.3548 0.5000 0.3548 ( 1710 PWs) bands (ev): -24.0884 -24.0884 -8.8024 -8.8024 -7.9345 -7.9345 -7.6936 -7.6936 -7.6586 -7.6586 1.9482 1.9482 2.1208 2.1208 2.2989 2.2989 11.9180 11.9180 12.4968 12.4968 12.5832 12.5832 14.0408 14.0408 k = 0.3468 0.5000 0.3468 ( 1710 PWs) bands (ev): -24.0898 -24.0898 -8.8183 -8.8183 -7.9290 -7.9290 -7.6890 -7.6890 -7.6527 -7.6527 1.9529 1.9529 2.1461 2.1461 2.3385 2.3385 11.8633 11.8633 12.4601 12.4601 12.5561 12.5561 14.0229 14.0229 k = 0.3387 0.5000 0.3387 ( 1706 PWs) bands (ev): -24.0911 -24.0911 -8.8352 -8.8352 -7.9228 -7.9228 -7.6839 -7.6839 -7.6465 -7.6465 1.9565 1.9565 2.1726 2.1726 2.3790 2.3790 11.8128 11.8128 12.4232 12.4232 12.5296 12.5296 14.0046 14.0046 k = 0.3306 0.5000 0.3306 ( 1706 PWs) bands (ev): -24.0926 -24.0926 -8.8530 -8.8530 -7.9162 -7.9162 -7.6781 -7.6781 -7.6400 -7.6400 1.9590 1.9590 2.2003 2.2003 2.4201 2.4201 11.7668 11.7668 12.3863 12.3863 12.5039 12.5039 13.9859 13.9859 k = 0.3226 0.5000 0.3226 ( 1706 PWs) bands (ev): -24.0941 -24.0941 -8.8718 -8.8718 -7.9091 -7.9091 -7.6717 -7.6717 -7.6333 -7.6333 1.9603 1.9603 2.2291 2.2291 2.4618 2.4618 11.7257 11.7257 12.3495 12.3495 12.4790 12.4790 13.9669 13.9669 k = 0.3145 0.5000 0.3145 ( 1702 PWs) bands (ev): -24.0956 -24.0956 -8.8914 -8.8914 -7.9014 -7.9014 -7.6647 -7.6647 -7.6263 -7.6263 1.9603 1.9603 2.2590 2.2590 2.5037 2.5037 11.6895 11.6895 12.3129 12.3129 12.4550 12.4550 13.9477 13.9477 k = 0.3065 0.5000 0.3065 ( 1710 PWs) bands (ev): -24.0972 -24.0972 -8.9117 -8.9117 -7.8933 -7.8933 -7.6572 -7.6572 -7.6191 -7.6191 1.9589 1.9589 2.2898 2.2898 2.5458 2.5458 11.6587 11.6587 12.2767 12.2767 12.4321 12.4321 13.9284 13.9284 k = 0.2984 0.5000 0.2984 ( 1710 PWs) bands (ev): -24.0988 -24.0988 -8.9327 -8.9327 -7.8848 -7.8848 -7.6491 -7.6491 -7.6116 -7.6116 1.9561 1.9561 2.3216 2.3216 2.5878 2.5878 11.6333 11.6333 12.2410 12.2410 12.4104 12.4104 13.9090 13.9090 k = 0.2903 0.5000 0.2903 ( 1706 PWs) bands (ev): -24.1004 -24.1004 -8.9543 -8.9543 -7.8758 -7.8758 -7.6404 -7.6404 -7.6039 -7.6039 1.9518 1.9518 2.3542 2.3542 2.6295 2.6295 11.6135 11.6135 12.2059 12.2059 12.3900 12.3900 13.8896 13.8896 k = 0.2823 0.5000 0.2823 ( 1710 PWs) bands (ev): -24.1021 -24.1021 -8.9765 -8.9765 -7.8665 -7.8665 -7.6312 -7.6312 -7.5959 -7.5959 1.9460 1.9460 2.3876 2.3876 2.6709 2.6709 11.5994 11.5994 12.1715 12.1715 12.3708 12.3708 13.8703 13.8703 k = 0.2742 0.5000 0.2742 ( 1710 PWs) bands (ev): -24.1037 -24.1037 -8.9990 -8.9990 -7.8569 -7.8569 -7.6214 -7.6214 -7.5878 -7.5878 1.9386 1.9386 2.4216 2.4216 2.7117 2.7117 11.5912 11.5912 12.1378 12.1378 12.3529 12.3529 13.8512 13.8512 k = 0.2661 0.5000 0.2661 ( 1706 PWs) bands (ev): -24.1054 -24.1054 -9.0219 -9.0219 -7.8470 -7.8470 -7.6112 -7.6112 -7.5795 -7.5795 1.9297 1.9297 2.4563 2.4563 2.7518 2.7518 11.5887 11.5887 12.1050 12.1050 12.3365 12.3365 13.8323 13.8323 k = 0.2581 0.5000 0.2581 ( 1706 PWs) bands (ev): -24.1071 -24.1071 -9.0451 -9.0451 -7.8369 -7.8369 -7.6006 -7.6006 -7.5709 -7.5709 1.9193 1.9193 2.4915 2.4915 2.7911 2.7911 11.5921 11.5921 12.0731 12.0731 12.3213 12.3213 13.8138 13.8138 k = 0.2500 0.5000 0.2500 ( 1710 PWs) bands (ev): -24.1088 -24.1088 -9.0685 -9.0685 -7.8266 -7.8266 -7.5896 -7.5896 -7.5622 -7.5622 1.9073 1.9073 2.5272 2.5272 2.8294 2.8294 11.6014 11.6014 12.0421 12.0421 12.3076 12.3076 13.7957 13.7957 k = 0.2419 0.5000 0.2419 ( 1706 PWs) bands (ev): -24.1105 -24.1105 -9.0919 -9.0919 -7.8162 -7.8162 -7.5784 -7.5784 -7.5531 -7.5531 1.8939 1.8939 2.5633 2.5633 2.8665 2.8665 11.6163 11.6163 12.0121 12.0121 12.2951 12.2951 13.7781 13.7781 k = 0.2339 0.5000 0.2339 ( 1702 PWs) bands (ev): -24.1122 -24.1122 -9.1153 -9.1153 -7.8057 -7.8057 -7.5670 -7.5670 -7.5438 -7.5438 1.8790 1.8790 2.5997 2.5997 2.9025 2.9025 11.6369 11.6369 11.9831 11.9831 12.2839 12.2839 13.7611 13.7611 k = 0.2258 0.5000 0.2258 ( 1704 PWs) bands (ev): -24.1139 -24.1139 -9.1387 -9.1387 -7.7951 -7.7951 -7.5556 -7.5556 -7.5342 -7.5342 1.8628 1.8628 2.6362 2.6362 2.9372 2.9372 11.6629 11.6629 11.9552 11.9552 12.2739 12.2739 13.7447 13.7447 k = 0.2177 0.5000 0.2177 ( 1704 PWs) bands (ev): -24.1156 -24.1156 -9.1619 -9.1619 -7.7846 -7.7846 -7.5443 -7.5443 -7.5240 -7.5240 1.8453 1.8453 2.6729 2.6729 2.9705 2.9705 11.6942 11.6942 11.9284 11.9284 12.2650 12.2650 13.7290 13.7290 k = 0.2097 0.5000 0.2097 ( 1708 PWs) bands (ev): -24.1173 -24.1173 -9.1849 -9.1849 -7.7741 -7.7741 -7.5334 -7.5334 -7.5133 -7.5133 1.8267 1.8267 2.7095 2.7095 3.0023 3.0023 11.7304 11.7304 11.9027 11.9027 12.2571 12.2571 13.7142 13.7142 k = 0.2016 0.5000 0.2016 ( 1708 PWs) bands (ev): -24.1189 -24.1189 -9.2076 -9.2076 -7.7636 -7.7636 -7.5230 -7.5230 -7.5019 -7.5019 1.8070 1.8070 2.7461 2.7461 3.0326 3.0326 11.7714 11.7714 11.8782 11.8782 12.2501 12.2501 13.7002 13.7002 k = 0.1935 0.5000 0.1935 ( 1712 PWs) bands (ev): -24.1206 -24.1206 -9.2299 -9.2299 -7.7533 -7.7533 -7.5131 -7.5131 -7.4899 -7.4899 1.7864 1.7864 2.7824 2.7824 3.0614 3.0614 11.8168 11.8168 11.8549 11.8549 12.2440 12.2440 13.6872 13.6872 k = 0.1855 0.5000 0.1855 ( 1712 PWs) bands (ev): -24.1222 -24.1222 -9.2517 -9.2517 -7.7431 -7.7431 -7.5036 -7.5036 -7.4775 -7.4775 1.7650 1.7650 2.8184 2.8184 3.0886 3.0886 11.8324 11.8324 11.8665 11.8665 12.2385 12.2385 13.6752 13.6752 k = 0.1774 0.5000 0.1774 ( 1704 PWs) bands (ev): -24.1237 -24.1237 -9.2731 -9.2731 -7.7330 -7.7330 -7.4945 -7.4945 -7.4648 -7.4648 1.7430 1.7430 2.8541 2.8541 3.1142 3.1142 11.8114 11.8114 11.9194 11.9194 12.2336 12.2336 13.6644 13.6644 k = 0.1694 0.5000 0.1694 ( 1700 PWs) bands (ev): -24.1252 -24.1252 -9.2939 -9.2939 -7.7232 -7.7232 -7.4857 -7.4857 -7.4518 -7.4518 1.7205 1.7205 2.8891 2.8891 3.1383 3.1383 11.7915 11.7915 11.9754 11.9754 12.2291 12.2291 13.6546 13.6546 k = 0.1613 0.5000 0.1613 ( 1710 PWs) bands (ev): -24.1267 -24.1267 -9.3141 -9.3141 -7.7136 -7.7136 -7.4773 -7.4773 -7.4389 -7.4389 1.6976 1.6976 2.9235 2.9235 3.1608 3.1608 11.7727 11.7727 12.0339 12.0339 12.2250 12.2250 13.6461 13.6461 k = 0.1532 0.5000 0.1532 ( 1710 PWs) bands (ev): -24.1282 -24.1282 -9.3337 -9.3337 -7.7043 -7.7043 -7.4691 -7.4691 -7.4261 -7.4261 1.6746 1.6746 2.9571 2.9571 3.1817 3.1817 11.7550 11.7550 12.0942 12.0942 12.2213 12.2213 13.6388 13.6388 k = 0.1452 0.5000 0.1452 ( 1710 PWs) bands (ev): -24.1296 -24.1296 -9.3525 -9.3525 -7.6953 -7.6953 -7.4612 -7.4612 -7.4134 -7.4134 1.6516 1.6516 2.9898 2.9898 3.2012 3.2012 11.7385 11.7385 12.1558 12.1558 12.2177 12.2177 13.6328 13.6328 k = 0.1371 0.5000 0.1371 ( 1710 PWs) bands (ev): -24.1309 -24.1309 -9.3705 -9.3705 -7.6866 -7.6866 -7.4536 -7.4536 -7.4010 -7.4010 1.6287 1.6287 3.0214 3.0214 3.2192 3.2192 11.7231 11.7231 12.2125 12.2125 12.2197 12.2197 13.6282 13.6282 k = 0.1290 0.5000 0.1290 ( 1712 PWs) bands (ev): -24.1322 -24.1322 -9.3878 -9.3878 -7.6782 -7.6782 -7.4463 -7.4463 -7.3888 -7.3888 1.6061 1.6061 3.0519 3.0519 3.2359 3.2359 11.7088 11.7088 12.2106 12.2106 12.2802 12.2802 13.6250 13.6250 k = 0.1210 0.5000 0.1210 ( 1712 PWs) bands (ev): -24.1334 -24.1334 -9.4042 -9.4042 -7.6702 -7.6702 -7.4392 -7.4392 -7.3771 -7.3771 1.5840 1.5840 3.0810 3.0810 3.2513 3.2513 11.6955 11.6955 12.2073 12.2073 12.3411 12.3411 13.6232 13.6232 k = 0.1129 0.5000 0.1129 ( 1712 PWs) bands (ev): -24.1346 -24.1346 -9.4197 -9.4197 -7.6626 -7.6626 -7.4325 -7.4325 -7.3658 -7.3658 1.5625 1.5625 3.1087 3.1087 3.2655 3.2655 11.6832 11.6832 12.2041 12.2041 12.4002 12.4002 13.6228 13.6228 k = 0.1048 0.5000 0.1048 ( 1700 PWs) bands (ev): -24.1356 -24.1356 -9.4343 -9.4343 -7.6553 -7.6553 -7.4261 -7.4261 -7.3550 -7.3550 1.5417 1.5417 3.1348 3.1348 3.2786 3.2786 11.6720 11.6720 12.2008 12.2008 12.4570 12.4570 13.6237 13.6237 k = 0.0968 0.5000 0.0968 ( 1700 PWs) bands (ev): -24.1367 -24.1367 -9.4479 -9.4479 -7.6486 -7.6486 -7.4201 -7.4201 -7.3447 -7.3447 1.5219 1.5219 3.1592 3.1592 3.2907 3.2907 11.6617 11.6617 12.1976 12.1976 12.5106 12.5106 13.6261 13.6261 k = 0.0887 0.5000 0.0887 ( 1708 PWs) bands (ev): -24.1377 -24.1377 -9.4606 -9.4606 -7.6423 -7.6423 -7.4146 -7.4146 -7.3351 -7.3351 1.5031 1.5031 3.1816 3.1816 3.3019 3.3019 11.6524 11.6524 12.1945 12.1945 12.5605 12.5605 13.6296 13.6296 k = 0.0806 0.5000 0.0806 ( 1704 PWs) bands (ev): -24.1385 -24.1385 -9.4722 -9.4722 -7.6365 -7.6365 -7.4093 -7.4093 -7.3262 -7.3262 1.4855 1.4855 3.2020 3.2020 3.3123 3.3123 11.6440 11.6440 12.1915 12.1915 12.6063 12.6063 13.6344 13.6344 k = 0.0726 0.5000 0.0726 ( 1704 PWs) bands (ev): -24.1393 -24.1393 -9.4828 -9.4828 -7.6312 -7.6312 -7.4045 -7.4045 -7.3180 -7.3180 1.4692 1.4692 3.2203 3.2203 3.3220 3.3220 11.6365 11.6365 12.1886 12.1886 12.6476 12.6476 13.6401 13.6401 k = 0.0645 0.5000 0.0645 ( 1702 PWs) bands (ev): -24.1401 -24.1401 -9.4924 -9.4924 -7.6264 -7.6264 -7.4002 -7.4002 -7.3105 -7.3105 1.4543 1.4543 3.2363 3.2363 3.3310 3.3310 11.6299 11.6299 12.1859 12.1859 12.6843 12.6843 13.6467 13.6467 k = 0.0565 0.5000 0.0565 ( 1702 PWs) bands (ev): -24.1407 -24.1407 -9.5008 -9.5008 -7.6221 -7.6221 -7.3963 -7.3963 -7.3038 -7.3038 1.4409 1.4409 3.2500 3.2500 3.3395 3.3395 11.6241 11.6241 12.1833 12.1833 12.7163 12.7163 13.6539 13.6539 k = 0.0484 0.5000 0.0484 ( 1702 PWs) bands (ev): -24.1413 -24.1413 -9.5082 -9.5082 -7.6184 -7.6184 -7.3929 -7.3929 -7.2980 -7.2980 1.4292 1.4292 3.2616 3.2616 3.3472 3.3472 11.6192 11.6192 12.1810 12.1810 12.7436 12.7436 13.6613 13.6613 k = 0.0403 0.5000 0.0403 ( 1706 PWs) bands (ev): -24.1418 -24.1418 -9.5145 -9.5145 -7.6152 -7.6152 -7.3900 -7.3900 -7.2930 -7.2930 1.4190 1.4190 3.2710 3.2710 3.3542 3.3542 11.6150 11.6150 12.1790 12.1790 12.7663 12.7663 13.6686 13.6686 k = 0.0323 0.5000 0.0323 ( 1710 PWs) bands (ev): -24.1422 -24.1422 -9.5196 -9.5196 -7.6127 -7.6127 -7.3877 -7.3877 -7.2888 -7.2888 1.4107 1.4107 3.2783 3.2783 3.3602 3.3602 11.6117 11.6117 12.1774 12.1774 12.7846 12.7846 13.6754 13.6754 k = 0.0242 0.5000 0.0242 ( 1698 PWs) bands (ev): -24.1424 -24.1424 -9.5236 -9.5236 -7.6106 -7.6106 -7.3858 -7.3858 -7.2856 -7.2856 1.4041 1.4041 3.2839 3.2839 3.3651 3.3651 11.6091 11.6091 12.1760 12.1760 12.7987 12.7987 13.6813 13.6813 k = 0.0161 0.5000 0.0161 ( 1686 PWs) bands (ev): -24.1426 -24.1426 -9.5265 -9.5265 -7.6091 -7.6091 -7.3844 -7.3844 -7.2832 -7.2832 1.3994 1.3994 3.2877 3.2877 3.3687 3.3687 11.6073 11.6073 12.1751 12.1751 12.8086 12.8086 13.6859 13.6859 k = 0.0081 0.5000 0.0081 ( 1686 PWs) bands (ev): -24.1428 -24.1428 -9.5282 -9.5282 -7.6082 -7.6082 -7.3836 -7.3836 -7.2818 -7.2818 1.3966 1.3966 3.2900 3.2900 3.3709 3.3709 11.6061 11.6061 12.1745 12.1745 12.8145 12.8145 13.6888 13.6888 k = 0.0000 0.5000-0.0000 ( 1686 PWs) bands (ev): -24.1428 -24.1428 -9.5288 -9.5288 -7.6079 -7.6079 -7.3833 -7.3833 -7.2813 -7.2813 1.3956 1.3956 3.2907 3.2907 3.3717 3.3717 11.6058 11.6058 12.1743 12.1743 12.8164 12.8164 13.6898 13.6898 k = 0.5000 0.5000-0.0000 ( 1692 PWs) bands (ev): -24.1081 -24.1081 -8.9003 -8.9003 -8.0111 -8.0111 -7.8176 -7.8176 -7.4071 -7.4071 2.1496 2.1496 2.2057 2.2057 3.6287 3.6287 9.8866 9.8866 11.0929 11.0929 12.6404 12.6404 12.6428 12.6428 k = 0.5000 0.5000 0.0114 ( 1692 PWs) bands (ev): -24.1081 -24.1081 -8.9000 -8.9000 -8.0110 -8.0110 -7.8175 -7.8175 -7.4075 -7.4075 2.1492 2.1492 2.2053 2.2053 3.6258 3.6258 9.8893 9.8893 11.0975 11.0975 12.6402 12.6402 12.6426 12.6426 k = 0.5000 0.5000 0.0227 ( 1692 PWs) bands (ev): -24.1080 -24.1080 -8.8992 -8.8992 -8.0107 -8.0107 -7.8171 -7.8171 -7.4089 -7.4089 2.1481 2.1481 2.2042 2.2042 3.6171 3.6171 9.8976 9.8976 11.1112 11.1112 12.6397 12.6397 12.6422 12.6422 k = 0.5000 0.5000 0.0341 ( 1692 PWs) bands (ev): -24.1078 -24.1078 -8.8979 -8.8979 -8.0102 -8.0102 -7.8164 -7.8164 -7.4111 -7.4111 2.1462 2.1462 2.2024 2.2024 3.6027 3.6027 9.9113 9.9113 11.1340 11.1340 12.6389 12.6389 12.6415 12.6415 k = 0.5000 0.5000 0.0455 ( 1692 PWs) bands (ev): -24.1075 -24.1075 -8.8961 -8.8961 -8.0095 -8.0095 -7.8155 -7.8155 -7.4143 -7.4143 2.1435 2.1435 2.1998 2.1998 3.5828 3.5828 9.9305 9.9305 11.1655 11.1655 12.6379 12.6379 12.6406 12.6406 k = 0.5000 0.5000 0.0568 ( 1700 PWs) bands (ev): -24.1071 -24.1071 -8.8937 -8.8937 -8.0086 -8.0086 -7.8143 -7.8143 -7.4184 -7.4184 2.1402 2.1402 2.1966 2.1966 3.5576 3.5576 9.9551 9.9551 11.2057 11.2057 12.6365 12.6365 12.6395 12.6395 k = 0.5000 0.5000 0.0682 ( 1700 PWs) bands (ev): -24.1067 -24.1067 -8.8908 -8.8908 -8.0076 -8.0076 -7.8129 -7.8129 -7.4233 -7.4233 2.1361 2.1361 2.1926 2.1926 3.5274 3.5274 9.9851 9.9851 11.2540 11.2540 12.6350 12.6350 12.6383 12.6383 k = 0.5000 0.5000 0.0795 ( 1700 PWs) bands (ev): -24.1062 -24.1062 -8.8875 -8.8875 -8.0063 -8.0063 -7.8112 -7.8112 -7.4289 -7.4289 2.1313 2.1313 2.1880 2.1880 3.4924 3.4924 10.0204 10.0204 11.3103 11.3103 12.6334 12.6334 12.6370 12.6370 k = 0.5000 0.5000 0.0909 ( 1700 PWs) bands (ev): -24.1056 -24.1056 -8.8836 -8.8836 -8.0049 -8.0049 -7.8093 -7.8093 -7.4354 -7.4354 2.1258 2.1258 2.1828 2.1828 3.4530 3.4530 10.0609 10.0609 11.3740 11.3740 12.6317 12.6317 12.6357 12.6357 k = 0.5000 0.5000 0.1023 ( 1700 PWs) bands (ev): -24.1049 -24.1049 -8.8793 -8.8793 -8.0033 -8.0033 -7.8072 -7.8072 -7.4426 -7.4426 2.1197 2.1197 2.1769 2.1769 3.4095 3.4095 10.1066 10.1066 11.4447 11.4447 12.6300 12.6300 12.6344 12.6344 k = 0.5000 0.5000 0.1136 ( 1688 PWs) bands (ev): -24.1042 -24.1042 -8.8746 -8.8746 -8.0016 -8.0016 -7.8048 -7.8048 -7.4504 -7.4504 2.1129 2.1129 2.1704 2.1704 3.3625 3.3625 10.1573 10.1573 11.5219 11.5219 12.6285 12.6285 12.6333 12.6333 k = 0.5000 0.5000 0.1250 ( 1688 PWs) bands (ev): -24.1034 -24.1034 -8.8694 -8.8694 -7.9998 -7.9998 -7.8022 -7.8022 -7.4589 -7.4589 2.1056 2.1056 2.1634 2.1634 3.3121 3.3121 10.2129 10.2129 11.6050 11.6050 12.6271 12.6271 12.6325 12.6325 k = 0.5000 0.5000 0.1364 ( 1696 PWs) bands (ev): -24.1026 -24.1026 -8.8638 -8.8638 -7.9978 -7.9978 -7.7995 -7.7995 -7.4681 -7.4681 2.0977 2.0977 2.1558 2.1558 3.2589 3.2589 10.2733 10.2733 11.6935 11.6935 12.6260 12.6260 12.6319 12.6319 k = 0.5000 0.5000 0.1477 ( 1696 PWs) bands (ev): -24.1017 -24.1017 -8.8579 -8.8579 -7.9958 -7.9958 -7.7966 -7.7966 -7.4777 -7.4777 2.0893 2.0893 2.1477 2.1477 3.2033 3.2033 10.3385 10.3385 11.7869 11.7869 12.6252 12.6252 12.6318 12.6318 k = 0.5000 0.5000 0.1591 ( 1696 PWs) bands (ev): -24.1007 -24.1007 -8.8516 -8.8516 -7.9937 -7.9937 -7.7935 -7.7935 -7.4877 -7.4877 2.0804 2.0804 2.1392 2.1392 3.1457 3.1457 10.4081 10.4081 11.8846 11.8846 12.6249 12.6249 12.6322 12.6322 k = 0.5000 0.5000 0.1705 ( 1696 PWs) bands (ev): -24.0997 -24.0997 -8.8450 -8.8450 -7.9915 -7.9915 -7.7903 -7.7903 -7.4982 -7.4982 2.0711 2.0711 2.1303 2.1303 3.0864 3.0864 10.4822 10.4822 11.9860 11.9860 12.6252 12.6252 12.6331 12.6331 k = 0.5000 0.5000 0.1818 ( 1696 PWs) bands (ev): -24.0987 -24.0987 -8.8382 -8.8382 -7.9893 -7.9893 -7.7869 -7.7869 -7.5090 -7.5090 2.0614 2.0614 2.1210 2.1210 3.0259 3.0259 10.5604 10.5604 12.0905 12.0905 12.6261 12.6261 12.6348 12.6348 k = 0.5000 0.5000 0.1932 ( 1704 PWs) bands (ev): -24.0976 -24.0976 -8.8310 -8.8310 -7.9870 -7.9870 -7.7834 -7.7834 -7.5202 -7.5202 2.0513 2.0513 2.1114 2.1114 2.9644 2.9644 10.6426 10.6426 12.1976 12.1976 12.6277 12.6277 12.6372 12.6372 k = 0.5000 0.5000 0.2045 ( 1708 PWs) bands (ev): -24.0965 -24.0965 -8.8237 -8.8237 -7.9848 -7.9848 -7.7798 -7.7798 -7.5315 -7.5315 2.0410 2.0410 2.1015 2.1015 2.9024 2.9024 10.7287 10.7287 12.3066 12.3066 12.6301 12.6301 12.6404 12.6404 k = 0.5000 0.5000 0.2159 ( 1708 PWs) bands (ev): -24.0954 -24.0954 -8.8162 -8.8162 -7.9826 -7.9826 -7.7762 -7.7762 -7.5428 -7.5428 2.0304 2.0304 2.0914 2.0914 2.8403 2.8403 10.8183 10.8183 12.4170 12.4170 12.6334 12.6334 12.6446 12.6446 k = 0.5000 0.5000 0.2273 ( 1708 PWs) bands (ev): -24.0943 -24.0943 -8.8085 -8.8085 -7.9805 -7.9805 -7.7724 -7.7724 -7.5543 -7.5543 2.0196 2.0196 2.0811 2.0811 2.7782 2.7782 10.9113 10.9113 12.5282 12.5282 12.6376 12.6376 12.6497 12.6497 k = 0.5000 0.5000 0.2386 ( 1700 PWs) bands (ev): -24.0931 -24.0931 -8.8007 -8.8007 -7.9784 -7.9784 -7.7686 -7.7686 -7.5657 -7.5657 2.0087 2.0087 2.0707 2.0707 2.7166 2.7166 11.0074 11.0074 12.6393 12.6393 12.6428 12.6428 12.6563 12.6563 k = 0.5000 0.5000 0.2500 ( 1692 PWs) bands (ev): -24.0919 -24.0919 -8.7928 -8.7928 -7.9764 -7.9764 -7.7648 -7.7648 -7.5769 -7.5769 1.9977 1.9977 2.0603 2.0603 2.6558 2.6558 11.1063 11.1063 12.6490 12.6490 12.6629 12.6629 12.7510 12.7510 k = 0.5000 0.5000 0.2614 ( 1692 PWs) bands (ev): -24.0907 -24.0907 -8.7850 -8.7850 -7.9745 -7.9745 -7.7610 -7.7610 -7.5881 -7.5881 1.9866 1.9866 2.0498 2.0498 2.5959 2.5959 11.2077 11.2077 12.6563 12.6563 12.6712 12.6712 12.8613 12.8613 k = 0.5000 0.5000 0.2727 ( 1708 PWs) bands (ev): -24.0896 -24.0896 -8.7771 -8.7771 -7.9728 -7.9728 -7.7572 -7.7572 -7.5991 -7.5991 1.9755 1.9755 2.0394 2.0394 2.5372 2.5372 11.3112 11.3112 12.6646 12.6646 12.6806 12.6806 12.9702 12.9702 k = 0.5000 0.5000 0.2841 ( 1708 PWs) bands (ev): -24.0885 -24.0885 -8.7693 -8.7693 -7.9713 -7.9713 -7.7535 -7.7535 -7.6097 -7.6097 1.9645 1.9645 2.0290 2.0290 2.4801 2.4801 11.4165 11.4165 12.6740 12.6740 12.6912 12.6912 13.0772 13.0772 k = 0.5000 0.5000 0.2955 ( 1700 PWs) bands (ev): -24.0873 -24.0873 -8.7616 -8.7616 -7.9698 -7.9698 -7.7497 -7.7497 -7.6200 -7.6200 1.9536 1.9536 2.0188 2.0188 2.4247 2.4247 11.5233 11.5233 12.6844 12.6844 12.7028 12.7028 13.1818 13.1818 k = 0.5000 0.5000 0.3068 ( 1708 PWs) bands (ev): -24.0863 -24.0863 -8.7540 -8.7540 -7.9687 -7.9687 -7.7461 -7.7461 -7.6299 -7.6299 1.9428 1.9428 2.0088 2.0088 2.3713 2.3713 11.6309 11.6309 12.6959 12.6959 12.7155 12.7155 13.2835 13.2835 k = 0.5000 0.5000 0.3182 ( 1708 PWs) bands (ev): -24.0852 -24.0852 -8.7465 -8.7465 -7.9677 -7.9677 -7.7426 -7.7426 -7.6393 -7.6393 1.9322 1.9322 1.9991 1.9991 2.3200 2.3200 11.7391 11.7391 12.7084 12.7084 12.7293 12.7293 13.3818 13.3818 k = 0.5000 0.5000 0.3295 ( 1716 PWs) bands (ev): -24.0842 -24.0842 -8.7393 -8.7393 -7.9669 -7.9669 -7.7392 -7.7392 -7.6482 -7.6482 1.9219 1.9219 1.9896 1.9896 2.2711 2.2711 11.8472 11.8472 12.7218 12.7218 12.7440 12.7440 13.4763 13.4763 k = 0.5000 0.5000 0.3409 ( 1708 PWs) bands (ev): -24.0831 -24.0831 -8.7324 -8.7324 -7.9663 -7.9663 -7.7358 -7.7358 -7.6565 -7.6565 1.9118 1.9118 1.9806 1.9806 2.2247 2.2247 11.9547 11.9547 12.7361 12.7361 12.7596 12.7596 13.5665 13.5665 k = 0.5000 0.5000 0.3523 ( 1708 PWs) bands (ev): -24.0822 -24.0822 -8.7257 -8.7257 -7.9659 -7.9659 -7.7326 -7.7326 -7.6643 -7.6643 1.9020 1.9020 1.9719 1.9719 2.1810 2.1810 12.0609 12.0609 12.7511 12.7511 12.7759 12.7759 13.6521 13.6521 k = 0.5000 0.5000 0.3636 ( 1700 PWs) bands (ev): -24.0812 -24.0812 -8.7194 -8.7194 -7.9657 -7.9657 -7.7296 -7.7296 -7.6714 -7.6714 1.8925 1.8925 1.9636 1.9636 2.1403 2.1403 12.1651 12.1651 12.7667 12.7667 12.7929 12.7929 13.7327 13.7327 k = 0.5000 0.5000 0.3750 ( 1700 PWs) bands (ev): -24.0804 -24.0804 -8.7134 -8.7134 -7.9657 -7.9657 -7.7268 -7.7268 -7.6780 -7.6780 1.8833 1.8833 1.9559 1.9559 2.1026 2.1026 12.2665 12.2665 12.7827 12.7827 12.8103 12.8103 13.8080 13.8080 k = 0.5000 0.5000 0.3864 ( 1696 PWs) bands (ev): -24.0796 -24.0796 -8.7078 -8.7078 -7.9658 -7.9658 -7.7241 -7.7241 -7.6839 -7.6839 1.8744 1.8744 1.9487 1.9487 2.0681 2.0681 12.3642 12.3642 12.7989 12.7989 12.8278 12.8278 13.8776 13.8776 k = 0.5000 0.5000 0.3977 ( 1696 PWs) bands (ev): -24.0789 -24.0789 -8.7027 -8.7027 -7.9660 -7.9660 -7.7217 -7.7217 -7.6892 -7.6892 1.8658 1.8658 1.9420 1.9420 2.0370 2.0370 12.4572 12.4572 12.8152 12.8152 12.8453 12.8453 13.9413 13.9413 k = 0.5000 0.5000 0.4091 ( 1696 PWs) bands (ev): -24.0782 -24.0782 -8.6980 -8.6980 -7.9664 -7.9664 -7.7195 -7.7195 -7.6939 -7.6939 1.8575 1.8575 1.9359 1.9359 2.0093 2.0093 12.5446 12.5446 12.8313 12.8313 12.8625 12.8625 13.9988 13.9988 k = 0.5000 0.5000 0.4205 ( 1696 PWs) bands (ev): -24.0776 -24.0776 -8.6938 -8.6938 -7.9668 -7.9668 -7.7175 -7.7175 -7.6979 -7.6979 1.8496 1.8496 1.9305 1.9305 1.9853 1.9853 12.6250 12.6250 12.8471 12.8471 12.8790 12.8790 14.0498 14.0498 k = 0.5000 0.5000 0.4318 ( 1696 PWs) bands (ev): -24.0771 -24.0771 -8.6901 -8.6901 -7.9673 -7.9673 -7.7158 -7.7158 -7.7014 -7.7014 1.8421 1.8421 1.9258 1.9258 1.9649 1.9649 12.6973 12.6973 12.8624 12.8624 12.8945 12.8945 14.0942 14.0942 k = 0.5000 0.5000 0.4432 ( 1696 PWs) bands (ev): -24.0766 -24.0766 -8.6869 -8.6869 -7.9677 -7.9677 -7.7143 -7.7143 -7.7043 -7.7043 1.8352 1.8352 1.9217 1.9217 1.9481 1.9481 12.7597 12.7597 12.8774 12.8774 12.9085 12.9085 14.1316 14.1316 k = 0.5000 0.5000 0.4545 ( 1696 PWs) bands (ev): -24.0762 -24.0762 -8.6843 -8.6843 -7.9681 -7.9681 -7.7130 -7.7130 -7.7067 -7.7067 1.8290 1.8290 1.9183 1.9183 1.9347 1.9347 12.8102 12.8102 12.8926 12.8926 12.9207 12.9207 14.1614 14.1614 k = 0.5000 0.5000 0.4659 ( 1704 PWs) bands (ev): -24.0760 -24.0760 -8.6822 -8.6822 -7.9685 -7.9685 -7.7121 -7.7121 -7.7085 -7.7085 1.8237 1.8237 1.9157 1.9157 1.9247 1.9247 12.8464 12.8464 12.9091 12.9091 12.9306 12.9306 14.1825 14.1825 k = 0.5000 0.5000 0.4773 ( 1720 PWs) bands (ev): -24.0758 -24.0758 -8.6808 -8.6808 -7.9688 -7.9688 -7.7115 -7.7115 -7.7098 -7.7098 1.8197 1.8197 1.9138 1.9138 1.9177 1.9177 12.8680 12.8680 12.9263 12.9263 12.9381 12.9381 14.1926 14.1927 k = 0.5000 0.5000 0.4886 ( 1736 PWs) bands (ev): -24.0757 -24.0757 -8.6799 -8.6799 -7.9691 -7.9691 -7.7111 -7.7111 -7.7107 -7.7107 1.8172 1.8172 1.9126 1.9126 1.9136 1.9136 12.8785 12.8785 12.9393 12.9393 12.9426 12.9426 14.1935 14.1935 k = 0.5000 0.5000 0.5000 ( 1736 PWs) bands (ev): -24.0757 -24.0757 -8.6796 -8.6796 -7.9691 -7.9691 -7.7109 -7.7109 -7.7109 -7.7109 1.8164 1.8164 1.9123 1.9123 1.9123 1.9123 12.8816 12.8816 12.9442 12.9442 12.9442 12.9442 14.1926 14.1926 Writing output data file KCl.save init_run : 0.24s CPU 0.54s WALL ( 1 calls) electrons : 46.22s CPU 48.15s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.12s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.22s CPU 48.14s 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 : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 337 calls) cegterg : 43.82s CPU 44.75s WALL ( 576 calls) Called by sum_band: Called by *egterg: h_psi : 17.72s CPU 18.22s WALL ( 9718 calls) s_psi : 0.99s CPU 0.99s WALL ( 9718 calls) g_psi : 0.06s CPU 0.06s WALL ( 8805 calls) cdiaghg : 23.12s CPU 23.63s WALL ( 9142 calls) cegterg:over : 1.42s CPU 1.27s WALL ( 8805 calls) cegterg:upda : 0.89s CPU 1.01s WALL ( 8805 calls) cegterg:last : 0.49s CPU 0.50s WALL ( 1424 calls) cdiaghg:chol : 1.03s CPU 1.21s WALL ( 9142 calls) cdiaghg:inve : 0.34s CPU 0.34s WALL ( 9142 calls) cdiaghg:para : 1.54s CPU 1.59s WALL ( 18284 calls) Called by h_psi: h_psi:vloc : 15.72s CPU 15.98s WALL ( 9718 calls) h_psi:vnl : 1.97s CPU 2.20s WALL ( 9718 calls) add_vuspsi : 1.16s CPU 1.23s WALL ( 9718 calls) General routines calbec : 0.80s CPU 0.94s WALL ( 9718 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.62s CPU 14.89s WALL ( 402736 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.19s WALL ( 674 calls) Parallel routines fft_scatter : 8.11s CPU 8.02s WALL ( 402759 calls) PWSCF : 0m53.22s CPU 1m14.36s WALL This run was terminated on: 17: 5:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=