Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:55 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: ./RbCl.save/ file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 20 6 690 402 70 Max 29 21 7 693 423 75 Sum 1041 741 225 24885 14939 2553 bravais-lattice index = 14 lattice parameter (alat) = 7.0714 a.u. unit-cell volume = 353.5964 (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 = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.071355 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 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) Rb 9.00 85.46780 Rb( 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= 325 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0119048 -0.0000000), wk = 0.0030769 k( 3) = ( 0.0000000 0.0238095 -0.0000000), wk = 0.0030769 k( 4) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0030769 k( 5) = ( 0.0000000 0.0476191 -0.0000000), wk = 0.0030769 k( 6) = ( 0.0000000 0.0595238 -0.0000000), wk = 0.0030769 k( 7) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0030769 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0030769 k( 9) = ( 0.0000000 0.0952381 -0.0000000), wk = 0.0030769 k( 10) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0030769 k( 11) = ( 0.0000000 0.1190476 -0.0000000), wk = 0.0030769 k( 12) = ( 0.0000000 0.1309524 -0.0000000), wk = 0.0030769 k( 13) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0030769 k( 14) = ( 0.0000000 0.1547619 -0.0000000), wk = 0.0030769 k( 15) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0030769 k( 16) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0030769 k( 17) = ( 0.0000000 0.1904762 -0.0000000), wk = 0.0030769 k( 18) = ( 0.0000000 0.2023810 -0.0000000), wk = 0.0030769 k( 19) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0030769 k( 20) = ( 0.0000000 0.2261905 -0.0000000), wk = 0.0030769 k( 21) = ( 0.0000000 0.2380952 -0.0000000), wk = 0.0030769 k( 22) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0030769 k( 23) = ( 0.0000000 0.2619048 -0.0000000), wk = 0.0030769 k( 24) = ( 0.0000000 0.2738095 -0.0000000), wk = 0.0030769 k( 25) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0030769 k( 26) = ( 0.0000000 0.2976190 -0.0000000), wk = 0.0030769 k( 27) = ( 0.0000000 0.3095238 -0.0000000), wk = 0.0030769 k( 28) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0030769 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0030769 k( 30) = ( 0.0000000 0.3452381 -0.0000000), wk = 0.0030769 k( 31) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0030769 k( 32) = ( 0.0000000 0.3690476 -0.0000000), wk = 0.0030769 k( 33) = ( 0.0000000 0.3809524 -0.0000000), wk = 0.0030769 k( 34) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0030769 k( 35) = ( 0.0000000 0.4047619 -0.0000000), wk = 0.0030769 k( 36) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0030769 k( 37) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0030769 k( 38) = ( 0.0000000 0.4404762 -0.0000000), wk = 0.0030769 k( 39) = ( 0.0000000 0.4523810 -0.0000000), wk = 0.0030769 k( 40) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0030769 k( 41) = ( 0.0000000 0.4761905 -0.0000000), wk = 0.0030769 k( 42) = ( 0.0000000 0.4880952 -0.0000000), wk = 0.0030769 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030769 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030769 k( 45) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0030769 k( 46) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0030769 k( 47) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0030769 k( 48) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0030769 k( 49) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0030769 k( 50) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0030769 k( 51) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0030769 k( 52) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0030769 k( 53) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0030769 k( 54) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0030769 k( 55) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0030769 k( 56) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0030769 k( 57) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0030769 k( 58) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0030769 k( 59) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0030769 k( 60) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0030769 k( 61) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0030769 k( 62) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0030769 k( 63) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0030769 k( 64) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0030769 k( 65) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0030769 k( 66) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0030769 k( 67) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0030769 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0030769 k( 69) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0030769 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0030769 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0030769 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0030769 k( 73) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0030769 k( 74) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0030769 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0030769 k( 76) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0030769 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0030769 k( 78) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0030769 k( 79) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0030769 k( 80) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0030769 k( 81) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0030769 k( 82) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0030769 k( 83) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0030769 k( 84) = ( 0.4761905 0.5000000 -0.0000000), wk = 0.0030769 k( 85) = ( 0.4880952 0.5000000 -0.0000000), wk = 0.0030769 k( 86) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 87) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 88) = ( 0.4916667 0.4916667 -0.0000000), wk = 0.0030769 k( 89) = ( 0.4833333 0.4833333 -0.0000000), wk = 0.0030769 k( 90) = ( 0.4750000 0.4750000 -0.0000000), wk = 0.0030769 k( 91) = ( 0.4666667 0.4666667 -0.0000000), wk = 0.0030769 k( 92) = ( 0.4583333 0.4583333 -0.0000000), wk = 0.0030769 k( 93) = ( 0.4500000 0.4500000 -0.0000000), wk = 0.0030769 k( 94) = ( 0.4416667 0.4416667 -0.0000000), wk = 0.0030769 k( 95) = ( 0.4333333 0.4333333 -0.0000000), wk = 0.0030769 k( 96) = ( 0.4250000 0.4250000 -0.0000000), wk = 0.0030769 k( 97) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0030769 k( 98) = ( 0.4083333 0.4083333 -0.0000000), wk = 0.0030769 k( 99) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0030769 k( 100) = ( 0.3916667 0.3916667 -0.0000000), wk = 0.0030769 k( 101) = ( 0.3833333 0.3833333 -0.0000000), wk = 0.0030769 k( 102) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0030769 k( 103) = ( 0.3666667 0.3666667 -0.0000000), wk = 0.0030769 k( 104) = ( 0.3583333 0.3583333 -0.0000000), wk = 0.0030769 k( 105) = ( 0.3500000 0.3500000 -0.0000000), wk = 0.0030769 k( 106) = ( 0.3416667 0.3416667 -0.0000000), wk = 0.0030769 k( 107) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0030769 k( 108) = ( 0.3250000 0.3250000 -0.0000000), wk = 0.0030769 k( 109) = ( 0.3166667 0.3166667 -0.0000000), wk = 0.0030769 k( 110) = ( 0.3083333 0.3083333 -0.0000000), wk = 0.0030769 k( 111) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0030769 k( 112) = ( 0.2916667 0.2916667 -0.0000000), wk = 0.0030769 k( 113) = ( 0.2833333 0.2833333 -0.0000000), wk = 0.0030769 k( 114) = ( 0.2750000 0.2750000 -0.0000000), wk = 0.0030769 k( 115) = ( 0.2666667 0.2666667 -0.0000000), wk = 0.0030769 k( 116) = ( 0.2583333 0.2583333 -0.0000000), wk = 0.0030769 k( 117) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0030769 k( 118) = ( 0.2416667 0.2416667 -0.0000000), wk = 0.0030769 k( 119) = ( 0.2333333 0.2333333 -0.0000000), wk = 0.0030769 k( 120) = ( 0.2250000 0.2250000 -0.0000000), wk = 0.0030769 k( 121) = ( 0.2166667 0.2166667 -0.0000000), wk = 0.0030769 k( 122) = ( 0.2083333 0.2083333 -0.0000000), wk = 0.0030769 k( 123) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0030769 k( 124) = ( 0.1916667 0.1916667 -0.0000000), wk = 0.0030769 k( 125) = ( 0.1833333 0.1833333 -0.0000000), wk = 0.0030769 k( 126) = ( 0.1750000 0.1750000 -0.0000000), wk = 0.0030769 k( 127) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0030769 k( 128) = ( 0.1583333 0.1583333 -0.0000000), wk = 0.0030769 k( 129) = ( 0.1500000 0.1500000 -0.0000000), wk = 0.0030769 k( 130) = ( 0.1416667 0.1416667 -0.0000000), wk = 0.0030769 k( 131) = ( 0.1333333 0.1333333 -0.0000000), wk = 0.0030769 k( 132) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0030769 k( 133) = ( 0.1166667 0.1166667 -0.0000000), wk = 0.0030769 k( 134) = ( 0.1083333 0.1083333 -0.0000000), wk = 0.0030769 k( 135) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0030769 k( 136) = ( 0.0916667 0.0916667 -0.0000000), wk = 0.0030769 k( 137) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0030769 k( 138) = ( 0.0750000 0.0750000 -0.0000000), wk = 0.0030769 k( 139) = ( 0.0666667 0.0666667 -0.0000000), wk = 0.0030769 k( 140) = ( 0.0583333 0.0583333 -0.0000000), wk = 0.0030769 k( 141) = ( 0.0500000 0.0500000 -0.0000000), wk = 0.0030769 k( 142) = ( 0.0416667 0.0416667 -0.0000000), wk = 0.0030769 k( 143) = ( 0.0333333 0.0333333 -0.0000000), wk = 0.0030769 k( 144) = ( 0.0250000 0.0250000 -0.0000000), wk = 0.0030769 k( 145) = ( 0.0166667 0.0166667 -0.0000000), wk = 0.0030769 k( 146) = ( 0.0083333 0.0083333 -0.0000000), wk = 0.0030769 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 149) = ( 0.0068493 0.0068493 0.0068493), wk = 0.0030769 k( 150) = ( 0.0136986 0.0136986 0.0136986), wk = 0.0030769 k( 151) = ( 0.0205479 0.0205479 0.0205479), wk = 0.0030769 k( 152) = ( 0.0273973 0.0273973 0.0273973), wk = 0.0030769 k( 153) = ( 0.0342466 0.0342466 0.0342466), wk = 0.0030769 k( 154) = ( 0.0410959 0.0410959 0.0410959), wk = 0.0030769 k( 155) = ( 0.0479452 0.0479452 0.0479452), wk = 0.0030769 k( 156) = ( 0.0547945 0.0547945 0.0547945), wk = 0.0030769 k( 157) = ( 0.0616438 0.0616438 0.0616438), wk = 0.0030769 k( 158) = ( 0.0684932 0.0684932 0.0684931), wk = 0.0030769 k( 159) = ( 0.0753425 0.0753425 0.0753425), wk = 0.0030769 k( 160) = ( 0.0821918 0.0821918 0.0821918), wk = 0.0030769 k( 161) = ( 0.0890411 0.0890411 0.0890411), wk = 0.0030769 k( 162) = ( 0.0958904 0.0958904 0.0958904), wk = 0.0030769 k( 163) = ( 0.1027397 0.1027397 0.1027397), wk = 0.0030769 k( 164) = ( 0.1095890 0.1095890 0.1095890), wk = 0.0030769 k( 165) = ( 0.1164384 0.1164384 0.1164384), wk = 0.0030769 k( 166) = ( 0.1232877 0.1232877 0.1232877), wk = 0.0030769 k( 167) = ( 0.1301370 0.1301370 0.1301370), wk = 0.0030769 k( 168) = ( 0.1369863 0.1369863 0.1369863), wk = 0.0030769 k( 169) = ( 0.1438356 0.1438356 0.1438356), wk = 0.0030769 k( 170) = ( 0.1506849 0.1506849 0.1506849), wk = 0.0030769 k( 171) = ( 0.1575342 0.1575342 0.1575342), wk = 0.0030769 k( 172) = ( 0.1643836 0.1643836 0.1643836), wk = 0.0030769 k( 173) = ( 0.1712329 0.1712329 0.1712329), wk = 0.0030769 k( 174) = ( 0.1780822 0.1780822 0.1780822), wk = 0.0030769 k( 175) = ( 0.1849315 0.1849315 0.1849315), wk = 0.0030769 k( 176) = ( 0.1917808 0.1917808 0.1917808), wk = 0.0030769 k( 177) = ( 0.1986301 0.1986301 0.1986301), wk = 0.0030769 k( 178) = ( 0.2054795 0.2054794 0.2054794), wk = 0.0030769 k( 179) = ( 0.2123288 0.2123288 0.2123288), wk = 0.0030769 k( 180) = ( 0.2191781 0.2191781 0.2191781), wk = 0.0030769 k( 181) = ( 0.2260274 0.2260274 0.2260274), wk = 0.0030769 k( 182) = ( 0.2328767 0.2328767 0.2328767), wk = 0.0030769 k( 183) = ( 0.2397260 0.2397260 0.2397260), wk = 0.0030769 k( 184) = ( 0.2465753 0.2465753 0.2465753), wk = 0.0030769 k( 185) = ( 0.2534247 0.2534247 0.2534247), wk = 0.0030769 k( 186) = ( 0.2602740 0.2602740 0.2602740), wk = 0.0030769 k( 187) = ( 0.2671233 0.2671233 0.2671233), wk = 0.0030769 k( 188) = ( 0.2739726 0.2739726 0.2739726), wk = 0.0030769 k( 189) = ( 0.2808219 0.2808219 0.2808219), wk = 0.0030769 k( 190) = ( 0.2876712 0.2876712 0.2876712), wk = 0.0030769 k( 191) = ( 0.2945205 0.2945205 0.2945205), wk = 0.0030769 k( 192) = ( 0.3013699 0.3013699 0.3013699), wk = 0.0030769 k( 193) = ( 0.3082192 0.3082192 0.3082192), wk = 0.0030769 k( 194) = ( 0.3150685 0.3150685 0.3150685), wk = 0.0030769 k( 195) = ( 0.3219178 0.3219178 0.3219178), wk = 0.0030769 k( 196) = ( 0.3287671 0.3287671 0.3287671), wk = 0.0030769 k( 197) = ( 0.3356164 0.3356164 0.3356164), wk = 0.0030769 k( 198) = ( 0.3424658 0.3424657 0.3424657), wk = 0.0030769 k( 199) = ( 0.3493151 0.3493151 0.3493151), wk = 0.0030769 k( 200) = ( 0.3561644 0.3561644 0.3561644), wk = 0.0030769 k( 201) = ( 0.3630137 0.3630137 0.3630137), wk = 0.0030769 k( 202) = ( 0.3698630 0.3698630 0.3698630), wk = 0.0030769 k( 203) = ( 0.3767123 0.3767123 0.3767123), wk = 0.0030769 k( 204) = ( 0.3835616 0.3835616 0.3835616), wk = 0.0030769 k( 205) = ( 0.3904110 0.3904110 0.3904110), wk = 0.0030769 k( 206) = ( 0.3972603 0.3972603 0.3972603), wk = 0.0030769 k( 207) = ( 0.4041096 0.4041096 0.4041096), wk = 0.0030769 k( 208) = ( 0.4109589 0.4109589 0.4109589), wk = 0.0030769 k( 209) = ( 0.4178082 0.4178082 0.4178082), wk = 0.0030769 k( 210) = ( 0.4246575 0.4246575 0.4246575), wk = 0.0030769 k( 211) = ( 0.4315068 0.4315068 0.4315068), wk = 0.0030769 k( 212) = ( 0.4383562 0.4383562 0.4383562), wk = 0.0030769 k( 213) = ( 0.4452055 0.4452055 0.4452055), wk = 0.0030769 k( 214) = ( 0.4520548 0.4520548 0.4520548), wk = 0.0030769 k( 215) = ( 0.4589041 0.4589041 0.4589041), wk = 0.0030769 k( 216) = ( 0.4657534 0.4657534 0.4657534), wk = 0.0030769 k( 217) = ( 0.4726027 0.4726027 0.4726027), wk = 0.0030769 k( 218) = ( 0.4794521 0.4794520 0.4794520), wk = 0.0030769 k( 219) = ( 0.4863014 0.4863014 0.4863014), wk = 0.0030769 k( 220) = ( 0.4931507 0.4931507 0.4931507), wk = 0.0030769 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 223) = ( 0.4916667 0.5000000 0.4916667), wk = 0.0030769 k( 224) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0030769 k( 225) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0030769 k( 226) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0030769 k( 227) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0030769 k( 228) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0030769 k( 229) = ( 0.4416667 0.5000000 0.4416667), wk = 0.0030769 k( 230) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0030769 k( 231) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0030769 k( 232) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0030769 k( 233) = ( 0.4083333 0.5000000 0.4083333), wk = 0.0030769 k( 234) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0030769 k( 235) = ( 0.3916667 0.5000000 0.3916667), wk = 0.0030769 k( 236) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0030769 k( 237) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0030769 k( 238) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0030769 k( 239) = ( 0.3583333 0.5000000 0.3583333), wk = 0.0030769 k( 240) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0030769 k( 241) = ( 0.3416667 0.5000000 0.3416667), wk = 0.0030769 k( 242) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0030769 k( 243) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0030769 k( 244) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0030769 k( 245) = ( 0.3083333 0.5000000 0.3083333), wk = 0.0030769 k( 246) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0030769 k( 247) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0030769 k( 248) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0030769 k( 249) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0030769 k( 250) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0030769 k( 251) = ( 0.2583333 0.5000000 0.2583333), wk = 0.0030769 k( 252) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0030769 k( 253) = ( 0.2416667 0.5000000 0.2416667), wk = 0.0030769 k( 254) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0030769 k( 255) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0030769 k( 256) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0030769 k( 257) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0030769 k( 258) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0030769 k( 259) = ( 0.1916667 0.5000000 0.1916667), wk = 0.0030769 k( 260) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0030769 k( 261) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0030769 k( 262) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0030769 k( 263) = ( 0.1583333 0.5000000 0.1583333), wk = 0.0030769 k( 264) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0030769 k( 265) = ( 0.1416667 0.5000000 0.1416667), wk = 0.0030769 k( 266) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0030769 k( 267) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0030769 k( 268) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0030769 k( 269) = ( 0.1083333 0.5000000 0.1083333), wk = 0.0030769 k( 270) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0030769 k( 271) = ( 0.0916667 0.5000000 0.0916667), wk = 0.0030769 k( 272) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0030769 k( 273) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0030769 k( 274) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0030769 k( 275) = ( 0.0583333 0.5000000 0.0583333), wk = 0.0030769 k( 276) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0030769 k( 277) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0030769 k( 278) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0030769 k( 279) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0030769 k( 280) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0030769 k( 281) = ( 0.0083333 0.5000000 0.0083333), wk = 0.0030769 k( 282) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0030769 k( 283) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0030769 k( 284) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0030769 k( 285) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0030769 k( 286) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0030769 k( 287) = ( 0.5000000 0.5000000 0.0476190), wk = 0.0030769 k( 288) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0030769 k( 289) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0030769 k( 290) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0030769 k( 291) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0030769 k( 292) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0030769 k( 293) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0030769 k( 294) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0030769 k( 295) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0030769 k( 296) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0030769 k( 297) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0030769 k( 298) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0030769 k( 299) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0030769 k( 300) = ( 0.5000000 0.5000000 0.2023809), wk = 0.0030769 k( 301) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0030769 k( 302) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0030769 k( 303) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0030769 k( 305) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0030769 k( 306) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0030769 k( 307) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0030769 k( 308) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0030769 k( 309) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0030769 k( 310) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0030769 k( 311) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0030769 k( 312) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0030769 k( 313) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0030769 k( 314) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0030769 k( 315) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0030769 k( 316) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0030769 k( 317) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0030769 k( 318) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0030769 k( 319) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0030769 k( 320) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0030769 k( 321) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0030769 k( 322) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0030769 k( 323) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0030769 k( 324) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0030769 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 2) = ( 0.0000000 0.0119048 0.0000000), wk = 0.0030769 k( 3) = ( 0.0000000 0.0238095 0.0000000), wk = 0.0030769 k( 4) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0030769 k( 5) = ( 0.0000000 0.0476191 0.0000000), wk = 0.0030769 k( 6) = ( 0.0000000 0.0595238 0.0000000), wk = 0.0030769 k( 7) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0030769 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0030769 k( 9) = ( 0.0000000 0.0952381 0.0000000), wk = 0.0030769 k( 10) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0030769 k( 11) = ( 0.0000000 0.1190476 0.0000000), wk = 0.0030769 k( 12) = ( 0.0000000 0.1309524 0.0000000), wk = 0.0030769 k( 13) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0030769 k( 14) = ( 0.0000000 0.1547619 0.0000000), wk = 0.0030769 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0030769 k( 16) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0030769 k( 17) = ( 0.0000000 0.1904762 0.0000000), wk = 0.0030769 k( 18) = ( 0.0000000 0.2023810 0.0000000), wk = 0.0030769 k( 19) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0030769 k( 20) = ( 0.0000000 0.2261905 0.0000000), wk = 0.0030769 k( 21) = ( 0.0000000 0.2380952 0.0000000), wk = 0.0030769 k( 22) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0030769 k( 23) = ( 0.0000000 0.2619048 0.0000000), wk = 0.0030769 k( 24) = ( 0.0000000 0.2738095 0.0000000), wk = 0.0030769 k( 25) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0030769 k( 26) = ( 0.0000000 0.2976190 0.0000000), wk = 0.0030769 k( 27) = ( 0.0000000 0.3095238 0.0000000), wk = 0.0030769 k( 28) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0030769 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0030769 k( 30) = ( 0.0000000 0.3452381 0.0000000), wk = 0.0030769 k( 31) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0030769 k( 32) = ( 0.0000000 0.3690476 0.0000000), wk = 0.0030769 k( 33) = ( 0.0000000 0.3809524 0.0000000), wk = 0.0030769 k( 34) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0030769 k( 35) = ( 0.0000000 0.4047619 0.0000000), wk = 0.0030769 k( 36) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0030769 k( 37) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0030769 k( 38) = ( 0.0000000 0.4404762 0.0000000), wk = 0.0030769 k( 39) = ( 0.0000000 0.4523810 0.0000000), wk = 0.0030769 k( 40) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0030769 k( 41) = ( 0.0000000 0.4761905 0.0000000), wk = 0.0030769 k( 42) = ( 0.0000000 0.4880952 0.0000000), wk = 0.0030769 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 45) = ( 0.0119048 0.5000000 0.0000000), wk = 0.0030769 k( 46) = ( 0.0238095 0.5000000 0.0000000), wk = 0.0030769 k( 47) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0030769 k( 48) = ( 0.0476191 0.5000000 0.0000000), wk = 0.0030769 k( 49) = ( 0.0595238 0.5000000 0.0000000), wk = 0.0030769 k( 50) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0030769 k( 51) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0030769 k( 52) = ( 0.0952381 0.5000000 0.0000000), wk = 0.0030769 k( 53) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0030769 k( 54) = ( 0.1190476 0.5000000 0.0000000), wk = 0.0030769 k( 55) = ( 0.1309524 0.5000000 0.0000000), wk = 0.0030769 k( 56) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0030769 k( 57) = ( 0.1547619 0.5000000 0.0000000), wk = 0.0030769 k( 58) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0030769 k( 59) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0030769 k( 60) = ( 0.1904762 0.5000000 0.0000000), wk = 0.0030769 k( 61) = ( 0.2023810 0.5000000 0.0000000), wk = 0.0030769 k( 62) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0030769 k( 63) = ( 0.2261905 0.5000000 0.0000000), wk = 0.0030769 k( 64) = ( 0.2380952 0.5000000 0.0000000), wk = 0.0030769 k( 65) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0030769 k( 66) = ( 0.2619048 0.5000000 0.0000000), wk = 0.0030769 k( 67) = ( 0.2738095 0.5000000 0.0000000), wk = 0.0030769 k( 68) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0030769 k( 69) = ( 0.2976190 0.5000000 0.0000000), wk = 0.0030769 k( 70) = ( 0.3095238 0.5000000 0.0000000), wk = 0.0030769 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0030769 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0030769 k( 73) = ( 0.3452381 0.5000000 0.0000000), wk = 0.0030769 k( 74) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0030769 k( 75) = ( 0.3690476 0.5000000 0.0000000), wk = 0.0030769 k( 76) = ( 0.3809524 0.5000000 0.0000000), wk = 0.0030769 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0030769 k( 78) = ( 0.4047619 0.5000000 0.0000000), wk = 0.0030769 k( 79) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0030769 k( 80) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0030769 k( 81) = ( 0.4404762 0.5000000 0.0000000), wk = 0.0030769 k( 82) = ( 0.4523810 0.5000000 0.0000000), wk = 0.0030769 k( 83) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0030769 k( 84) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0030769 k( 85) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0030769 k( 86) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 87) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 88) = ( 0.4916667 0.4916667 0.0000000), wk = 0.0030769 k( 89) = ( 0.4833333 0.4833333 0.0000000), wk = 0.0030769 k( 90) = ( 0.4750000 0.4750000 0.0000000), wk = 0.0030769 k( 91) = ( 0.4666667 0.4666667 0.0000000), wk = 0.0030769 k( 92) = ( 0.4583333 0.4583333 0.0000000), wk = 0.0030769 k( 93) = ( 0.4500000 0.4500000 0.0000000), wk = 0.0030769 k( 94) = ( 0.4416667 0.4416667 0.0000000), wk = 0.0030769 k( 95) = ( 0.4333333 0.4333333 0.0000000), wk = 0.0030769 k( 96) = ( 0.4250000 0.4250000 0.0000000), wk = 0.0030769 k( 97) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0030769 k( 98) = ( 0.4083333 0.4083333 0.0000000), wk = 0.0030769 k( 99) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0030769 k( 100) = ( 0.3916667 0.3916667 0.0000000), wk = 0.0030769 k( 101) = ( 0.3833333 0.3833333 0.0000000), wk = 0.0030769 k( 102) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0030769 k( 103) = ( 0.3666667 0.3666667 0.0000000), wk = 0.0030769 k( 104) = ( 0.3583333 0.3583333 0.0000000), wk = 0.0030769 k( 105) = ( 0.3500000 0.3500000 0.0000000), wk = 0.0030769 k( 106) = ( 0.3416667 0.3416667 0.0000000), wk = 0.0030769 k( 107) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0030769 k( 108) = ( 0.3250000 0.3250000 0.0000000), wk = 0.0030769 k( 109) = ( 0.3166667 0.3166667 0.0000000), wk = 0.0030769 k( 110) = ( 0.3083333 0.3083333 0.0000000), wk = 0.0030769 k( 111) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0030769 k( 112) = ( 0.2916667 0.2916667 0.0000000), wk = 0.0030769 k( 113) = ( 0.2833333 0.2833333 0.0000000), wk = 0.0030769 k( 114) = ( 0.2750000 0.2750000 0.0000000), wk = 0.0030769 k( 115) = ( 0.2666667 0.2666667 0.0000000), wk = 0.0030769 k( 116) = ( 0.2583333 0.2583333 0.0000000), wk = 0.0030769 k( 117) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0030769 k( 118) = ( 0.2416667 0.2416667 0.0000000), wk = 0.0030769 k( 119) = ( 0.2333333 0.2333333 0.0000000), wk = 0.0030769 k( 120) = ( 0.2250000 0.2250000 0.0000000), wk = 0.0030769 k( 121) = ( 0.2166667 0.2166667 0.0000000), wk = 0.0030769 k( 122) = ( 0.2083333 0.2083333 0.0000000), wk = 0.0030769 k( 123) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0030769 k( 124) = ( 0.1916667 0.1916667 0.0000000), wk = 0.0030769 k( 125) = ( 0.1833333 0.1833333 0.0000000), wk = 0.0030769 k( 126) = ( 0.1750000 0.1750000 0.0000000), wk = 0.0030769 k( 127) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0030769 k( 128) = ( 0.1583333 0.1583333 0.0000000), wk = 0.0030769 k( 129) = ( 0.1500000 0.1500000 0.0000000), wk = 0.0030769 k( 130) = ( 0.1416667 0.1416667 0.0000000), wk = 0.0030769 k( 131) = ( 0.1333333 0.1333333 0.0000000), wk = 0.0030769 k( 132) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0030769 k( 133) = ( 0.1166667 0.1166667 0.0000000), wk = 0.0030769 k( 134) = ( 0.1083333 0.1083333 0.0000000), wk = 0.0030769 k( 135) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0030769 k( 136) = ( 0.0916667 0.0916667 0.0000000), wk = 0.0030769 k( 137) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0030769 k( 138) = ( 0.0750000 0.0750000 0.0000000), wk = 0.0030769 k( 139) = ( 0.0666667 0.0666667 0.0000000), wk = 0.0030769 k( 140) = ( 0.0583333 0.0583333 0.0000000), wk = 0.0030769 k( 141) = ( 0.0500000 0.0500000 0.0000000), wk = 0.0030769 k( 142) = ( 0.0416667 0.0416667 0.0000000), wk = 0.0030769 k( 143) = ( 0.0333333 0.0333333 0.0000000), wk = 0.0030769 k( 144) = ( 0.0250000 0.0250000 0.0000000), wk = 0.0030769 k( 145) = ( 0.0166667 0.0166667 0.0000000), wk = 0.0030769 k( 146) = ( 0.0083333 0.0083333 0.0000000), wk = 0.0030769 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 148) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0030769 k( 149) = ( 0.0068493 0.0068493 0.0068493), wk = 0.0030769 k( 150) = ( 0.0136986 0.0136986 0.0136986), wk = 0.0030769 k( 151) = ( 0.0205479 0.0205479 0.0205479), wk = 0.0030769 k( 152) = ( 0.0273973 0.0273973 0.0273973), wk = 0.0030769 k( 153) = ( 0.0342466 0.0342466 0.0342466), wk = 0.0030769 k( 154) = ( 0.0410959 0.0410959 0.0410959), wk = 0.0030769 k( 155) = ( 0.0479452 0.0479452 0.0479452), wk = 0.0030769 k( 156) = ( 0.0547945 0.0547945 0.0547945), wk = 0.0030769 k( 157) = ( 0.0616438 0.0616438 0.0616438), wk = 0.0030769 k( 158) = ( 0.0684932 0.0684932 0.0684932), wk = 0.0030769 k( 159) = ( 0.0753425 0.0753425 0.0753425), wk = 0.0030769 k( 160) = ( 0.0821918 0.0821918 0.0821918), wk = 0.0030769 k( 161) = ( 0.0890411 0.0890411 0.0890411), wk = 0.0030769 k( 162) = ( 0.0958904 0.0958904 0.0958904), wk = 0.0030769 k( 163) = ( 0.1027397 0.1027397 0.1027397), wk = 0.0030769 k( 164) = ( 0.1095890 0.1095890 0.1095890), wk = 0.0030769 k( 165) = ( 0.1164384 0.1164384 0.1164384), wk = 0.0030769 k( 166) = ( 0.1232877 0.1232877 0.1232877), wk = 0.0030769 k( 167) = ( 0.1301370 0.1301370 0.1301370), wk = 0.0030769 k( 168) = ( 0.1369863 0.1369863 0.1369863), wk = 0.0030769 k( 169) = ( 0.1438356 0.1438356 0.1438356), wk = 0.0030769 k( 170) = ( 0.1506849 0.1506849 0.1506849), wk = 0.0030769 k( 171) = ( 0.1575342 0.1575342 0.1575342), wk = 0.0030769 k( 172) = ( 0.1643836 0.1643836 0.1643836), wk = 0.0030769 k( 173) = ( 0.1712329 0.1712329 0.1712329), wk = 0.0030769 k( 174) = ( 0.1780822 0.1780822 0.1780822), wk = 0.0030769 k( 175) = ( 0.1849315 0.1849315 0.1849315), wk = 0.0030769 k( 176) = ( 0.1917808 0.1917808 0.1917808), wk = 0.0030769 k( 177) = ( 0.1986301 0.1986301 0.1986301), wk = 0.0030769 k( 178) = ( 0.2054795 0.2054795 0.2054795), wk = 0.0030769 k( 179) = ( 0.2123288 0.2123288 0.2123288), wk = 0.0030769 k( 180) = ( 0.2191781 0.2191781 0.2191781), wk = 0.0030769 k( 181) = ( 0.2260274 0.2260274 0.2260274), wk = 0.0030769 k( 182) = ( 0.2328767 0.2328767 0.2328767), wk = 0.0030769 k( 183) = ( 0.2397260 0.2397260 0.2397260), wk = 0.0030769 k( 184) = ( 0.2465753 0.2465753 0.2465753), wk = 0.0030769 k( 185) = ( 0.2534247 0.2534247 0.2534247), wk = 0.0030769 k( 186) = ( 0.2602740 0.2602740 0.2602740), wk = 0.0030769 k( 187) = ( 0.2671233 0.2671233 0.2671233), wk = 0.0030769 k( 188) = ( 0.2739726 0.2739726 0.2739726), wk = 0.0030769 k( 189) = ( 0.2808219 0.2808219 0.2808219), wk = 0.0030769 k( 190) = ( 0.2876712 0.2876712 0.2876712), wk = 0.0030769 k( 191) = ( 0.2945205 0.2945205 0.2945205), wk = 0.0030769 k( 192) = ( 0.3013699 0.3013699 0.3013699), wk = 0.0030769 k( 193) = ( 0.3082192 0.3082192 0.3082192), wk = 0.0030769 k( 194) = ( 0.3150685 0.3150685 0.3150685), wk = 0.0030769 k( 195) = ( 0.3219178 0.3219178 0.3219178), wk = 0.0030769 k( 196) = ( 0.3287671 0.3287671 0.3287671), wk = 0.0030769 k( 197) = ( 0.3356164 0.3356164 0.3356164), wk = 0.0030769 k( 198) = ( 0.3424658 0.3424658 0.3424658), wk = 0.0030769 k( 199) = ( 0.3493151 0.3493151 0.3493151), wk = 0.0030769 k( 200) = ( 0.3561644 0.3561644 0.3561644), wk = 0.0030769 k( 201) = ( 0.3630137 0.3630137 0.3630137), wk = 0.0030769 k( 202) = ( 0.3698630 0.3698630 0.3698630), wk = 0.0030769 k( 203) = ( 0.3767123 0.3767123 0.3767123), wk = 0.0030769 k( 204) = ( 0.3835616 0.3835616 0.3835616), wk = 0.0030769 k( 205) = ( 0.3904110 0.3904110 0.3904110), wk = 0.0030769 k( 206) = ( 0.3972603 0.3972603 0.3972603), wk = 0.0030769 k( 207) = ( 0.4041096 0.4041096 0.4041096), wk = 0.0030769 k( 208) = ( 0.4109589 0.4109589 0.4109589), wk = 0.0030769 k( 209) = ( 0.4178082 0.4178082 0.4178082), wk = 0.0030769 k( 210) = ( 0.4246575 0.4246575 0.4246575), wk = 0.0030769 k( 211) = ( 0.4315068 0.4315068 0.4315068), wk = 0.0030769 k( 212) = ( 0.4383562 0.4383562 0.4383562), wk = 0.0030769 k( 213) = ( 0.4452055 0.4452055 0.4452055), wk = 0.0030769 k( 214) = ( 0.4520548 0.4520548 0.4520548), wk = 0.0030769 k( 215) = ( 0.4589041 0.4589041 0.4589041), wk = 0.0030769 k( 216) = ( 0.4657534 0.4657534 0.4657534), wk = 0.0030769 k( 217) = ( 0.4726027 0.4726027 0.4726027), wk = 0.0030769 k( 218) = ( 0.4794521 0.4794521 0.4794521), wk = 0.0030769 k( 219) = ( 0.4863014 0.4863014 0.4863014), wk = 0.0030769 k( 220) = ( 0.4931507 0.4931507 0.4931507), wk = 0.0030769 k( 221) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 222) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 k( 223) = ( 0.4916667 0.5000000 0.4916667), wk = 0.0030769 k( 224) = ( 0.4833333 0.5000000 0.4833333), wk = 0.0030769 k( 225) = ( 0.4750000 0.5000000 0.4750000), wk = 0.0030769 k( 226) = ( 0.4666667 0.5000000 0.4666667), wk = 0.0030769 k( 227) = ( 0.4583333 0.5000000 0.4583333), wk = 0.0030769 k( 228) = ( 0.4500000 0.5000000 0.4500000), wk = 0.0030769 k( 229) = ( 0.4416667 0.5000000 0.4416667), wk = 0.0030769 k( 230) = ( 0.4333333 0.5000000 0.4333333), wk = 0.0030769 k( 231) = ( 0.4250000 0.5000000 0.4250000), wk = 0.0030769 k( 232) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0030769 k( 233) = ( 0.4083333 0.5000000 0.4083333), wk = 0.0030769 k( 234) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0030769 k( 235) = ( 0.3916667 0.5000000 0.3916667), wk = 0.0030769 k( 236) = ( 0.3833333 0.5000000 0.3833333), wk = 0.0030769 k( 237) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0030769 k( 238) = ( 0.3666667 0.5000000 0.3666667), wk = 0.0030769 k( 239) = ( 0.3583333 0.5000000 0.3583333), wk = 0.0030769 k( 240) = ( 0.3500000 0.5000000 0.3500000), wk = 0.0030769 k( 241) = ( 0.3416667 0.5000000 0.3416667), wk = 0.0030769 k( 242) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0030769 k( 243) = ( 0.3250000 0.5000000 0.3250000), wk = 0.0030769 k( 244) = ( 0.3166667 0.5000000 0.3166667), wk = 0.0030769 k( 245) = ( 0.3083333 0.5000000 0.3083333), wk = 0.0030769 k( 246) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0030769 k( 247) = ( 0.2916667 0.5000000 0.2916667), wk = 0.0030769 k( 248) = ( 0.2833333 0.5000000 0.2833333), wk = 0.0030769 k( 249) = ( 0.2750000 0.5000000 0.2750000), wk = 0.0030769 k( 250) = ( 0.2666667 0.5000000 0.2666667), wk = 0.0030769 k( 251) = ( 0.2583333 0.5000000 0.2583333), wk = 0.0030769 k( 252) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0030769 k( 253) = ( 0.2416667 0.5000000 0.2416667), wk = 0.0030769 k( 254) = ( 0.2333333 0.5000000 0.2333333), wk = 0.0030769 k( 255) = ( 0.2250000 0.5000000 0.2250000), wk = 0.0030769 k( 256) = ( 0.2166667 0.5000000 0.2166667), wk = 0.0030769 k( 257) = ( 0.2083333 0.5000000 0.2083333), wk = 0.0030769 k( 258) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0030769 k( 259) = ( 0.1916667 0.5000000 0.1916667), wk = 0.0030769 k( 260) = ( 0.1833333 0.5000000 0.1833333), wk = 0.0030769 k( 261) = ( 0.1750000 0.5000000 0.1750000), wk = 0.0030769 k( 262) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0030769 k( 263) = ( 0.1583333 0.5000000 0.1583333), wk = 0.0030769 k( 264) = ( 0.1500000 0.5000000 0.1500000), wk = 0.0030769 k( 265) = ( 0.1416667 0.5000000 0.1416667), wk = 0.0030769 k( 266) = ( 0.1333333 0.5000000 0.1333333), wk = 0.0030769 k( 267) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0030769 k( 268) = ( 0.1166667 0.5000000 0.1166667), wk = 0.0030769 k( 269) = ( 0.1083333 0.5000000 0.1083333), wk = 0.0030769 k( 270) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0030769 k( 271) = ( 0.0916667 0.5000000 0.0916667), wk = 0.0030769 k( 272) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0030769 k( 273) = ( 0.0750000 0.5000000 0.0750000), wk = 0.0030769 k( 274) = ( 0.0666667 0.5000000 0.0666667), wk = 0.0030769 k( 275) = ( 0.0583333 0.5000000 0.0583333), wk = 0.0030769 k( 276) = ( 0.0500000 0.5000000 0.0500000), wk = 0.0030769 k( 277) = ( 0.0416667 0.5000000 0.0416667), wk = 0.0030769 k( 278) = ( 0.0333333 0.5000000 0.0333333), wk = 0.0030769 k( 279) = ( 0.0250000 0.5000000 0.0250000), wk = 0.0030769 k( 280) = ( 0.0166667 0.5000000 0.0166667), wk = 0.0030769 k( 281) = ( 0.0083333 0.5000000 0.0083333), wk = 0.0030769 k( 282) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0030769 k( 283) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0030769 k( 284) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0030769 k( 285) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0030769 k( 286) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0030769 k( 287) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0030769 k( 288) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0030769 k( 289) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0030769 k( 290) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0030769 k( 291) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0030769 k( 292) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0030769 k( 293) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0030769 k( 294) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0030769 k( 295) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0030769 k( 296) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0030769 k( 297) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0030769 k( 298) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0030769 k( 299) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0030769 k( 300) = ( 0.5000000 0.5000000 0.2023810), wk = 0.0030769 k( 301) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0030769 k( 302) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0030769 k( 303) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0030769 k( 304) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0030769 k( 305) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0030769 k( 306) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0030769 k( 307) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0030769 k( 308) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0030769 k( 309) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0030769 k( 310) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0030769 k( 311) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0030769 k( 312) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0030769 k( 313) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0030769 k( 314) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0030769 k( 315) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0030769 k( 316) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0030769 k( 317) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0030769 k( 318) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0030769 k( 319) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0030769 k( 320) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0030769 k( 321) = ( 0.5000000 0.5000000 0.4523810), wk = 0.0030769 k( 322) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0030769 k( 323) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0030769 k( 324) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0030769 k( 325) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0030769 Dense grid: 24885 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 14939 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 112, 24) NL pseudopotentials 0.06 Mb ( 56, 68) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 693) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 112, 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 : ./RbCl.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 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.7 secs Computing kpt #: 4 total cpu time spent up to now is 2.9 secs Computing kpt #: 5 total cpu time spent up to now is 3.1 secs Computing kpt #: 6 total cpu time spent up to now is 3.3 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.9 secs Computing kpt #: 10 total cpu time spent up to now is 4.1 secs Computing kpt #: 11 total cpu time spent up to now is 4.2 secs Computing kpt #: 12 total cpu time spent up to now is 4.4 secs Computing kpt #: 13 total cpu time spent up to now is 4.6 secs Computing kpt #: 14 total cpu time spent up to now is 4.7 secs Computing kpt #: 15 total cpu time spent up to now is 5.0 secs Computing kpt #: 16 total cpu time spent up to now is 5.1 secs Computing kpt #: 17 total cpu time spent up to now is 5.2 secs Computing kpt #: 18 total cpu time spent up to now is 5.4 secs Computing kpt #: 19 total cpu time spent up to now is 5.6 secs Computing kpt #: 20 total cpu time spent up to now is 5.7 secs Computing kpt #: 21 total cpu time spent up to now is 5.9 secs Computing kpt #: 22 total cpu time spent up to now is 6.1 secs Computing kpt #: 23 total cpu time spent up to now is 6.3 secs Computing kpt #: 24 total cpu time spent up to now is 6.6 secs Computing kpt #: 25 total cpu time spent up to now is 6.8 secs Computing kpt #: 26 total cpu time spent up to now is 7.1 secs Computing kpt #: 27 total cpu time spent up to now is 7.4 secs Computing kpt #: 28 total cpu time spent up to now is 7.5 secs Computing kpt #: 29 total cpu time spent up to now is 7.7 secs Computing kpt #: 30 total cpu time spent up to now is 7.8 secs Computing kpt #: 31 total cpu time spent up to now is 8.0 secs Computing kpt #: 32 total cpu time spent up to now is 8.1 secs Computing kpt #: 33 total cpu time spent up to now is 8.2 secs Computing kpt #: 34 total cpu time spent up to now is 8.4 secs Computing kpt #: 35 total cpu time spent up to now is 8.5 secs Computing kpt #: 36 total cpu time spent up to now is 8.6 secs Computing kpt #: 37 total cpu time spent up to now is 8.8 secs Computing kpt #: 38 total cpu time spent up to now is 8.9 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.1 secs Computing kpt #: 41 total cpu time spent up to now is 9.2 secs Computing kpt #: 42 total cpu time spent up to now is 9.3 secs Computing kpt #: 43 total cpu time spent up to now is 9.5 secs Computing kpt #: 44 total cpu time spent up to now is 9.6 secs Computing kpt #: 45 total cpu time spent up to now is 9.7 secs Computing kpt #: 46 total cpu time spent up to now is 9.8 secs Computing kpt #: 47 total cpu time spent up to now is 9.9 secs Computing kpt #: 48 total cpu time spent up to now is 10.0 secs Computing kpt #: 49 total cpu time spent up to now is 10.1 secs Computing kpt #: 50 total cpu time spent up to now is 10.2 secs Computing kpt #: 51 total cpu time spent up to now is 10.3 secs Computing kpt #: 52 total cpu time spent up to now is 10.4 secs Computing kpt #: 53 total cpu time spent up to now is 10.6 secs Computing kpt #: 54 total cpu time spent up to now is 10.7 secs Computing kpt #: 55 total cpu time spent up to now is 10.8 secs Computing kpt #: 56 total cpu time spent up to now is 10.9 secs Computing kpt #: 57 total cpu time spent up to now is 11.1 secs Computing kpt #: 58 total cpu time spent up to now is 11.2 secs Computing kpt #: 59 total cpu time spent up to now is 11.3 secs Computing kpt #: 60 total cpu time spent up to now is 11.5 secs Computing kpt #: 61 total cpu time spent up to now is 11.6 secs Computing kpt #: 62 total cpu time spent up to now is 11.7 secs Computing kpt #: 63 total cpu time spent up to now is 11.8 secs Computing kpt #: 64 total cpu time spent up to now is 11.9 secs Computing kpt #: 65 total cpu time spent up to now is 12.0 secs Computing kpt #: 66 total cpu time spent up to now is 12.1 secs Computing kpt #: 67 total cpu time spent up to now is 12.3 secs Computing kpt #: 68 total cpu time spent up to now is 12.4 secs Computing kpt #: 69 total cpu time spent up to now is 12.5 secs Computing kpt #: 70 total cpu time spent up to now is 12.6 secs Computing kpt #: 71 total cpu time spent up to now is 12.7 secs Computing kpt #: 72 total cpu time spent up to now is 12.8 secs Computing kpt #: 73 total cpu time spent up to now is 12.9 secs Computing kpt #: 74 total cpu time spent up to now is 13.0 secs Computing kpt #: 75 total cpu time spent up to now is 13.1 secs Computing kpt #: 76 total cpu time spent up to now is 13.2 secs Computing kpt #: 77 total cpu time spent up to now is 13.3 secs Computing kpt #: 78 total cpu time spent up to now is 13.4 secs Computing kpt #: 79 total cpu time spent up to now is 13.5 secs Computing kpt #: 80 total cpu time spent up to now is 13.6 secs Computing kpt #: 81 total cpu time spent up to now is 13.7 secs Computing kpt #: 82 total cpu time spent up to now is 13.8 secs Computing kpt #: 83 total cpu time spent up to now is 13.9 secs Computing kpt #: 84 total cpu time spent up to now is 14.0 secs Computing kpt #: 85 total cpu time spent up to now is 14.1 secs Computing kpt #: 86 total cpu time spent up to now is 14.2 secs Computing kpt #: 87 total cpu time spent up to now is 14.3 secs Computing kpt #: 88 total cpu time spent up to now is 14.3 secs Computing kpt #: 89 total cpu time spent up to now is 14.4 secs Computing kpt #: 90 total cpu time spent up to now is 14.5 secs Computing kpt #: 91 total cpu time spent up to now is 14.6 secs Computing kpt #: 92 total cpu time spent up to now is 14.7 secs Computing kpt #: 93 total cpu time spent up to now is 14.8 secs Computing kpt #: 94 total cpu time spent up to now is 15.3 secs Computing kpt #: 95 total cpu time spent up to now is 15.4 secs Computing kpt #: 96 total cpu time spent up to now is 15.5 secs Computing kpt #: 97 total cpu time spent up to now is 15.6 secs Computing kpt #: 98 total cpu time spent up to now is 15.7 secs Computing kpt #: 99 total cpu time spent up to now is 15.8 secs Computing kpt #: 100 total cpu time spent up to now is 15.9 secs Computing kpt #: 101 total cpu time spent up to now is 16.0 secs Computing kpt #: 102 total cpu time spent up to now is 16.1 secs Computing kpt #: 103 total cpu time spent up to now is 16.2 secs Computing kpt #: 104 total cpu time spent up to now is 16.3 secs Computing kpt #: 105 total cpu time spent up to now is 16.4 secs Computing kpt #: 106 total cpu time spent up to now is 16.6 secs Computing kpt #: 107 total cpu time spent up to now is 16.7 secs Computing kpt #: 108 total cpu time spent up to now is 16.8 secs Computing kpt #: 109 total cpu time spent up to now is 16.9 secs Computing kpt #: 110 total cpu time spent up to now is 17.0 secs Computing kpt #: 111 total cpu time spent up to now is 17.2 secs Computing kpt #: 112 total cpu time spent up to now is 17.3 secs Computing kpt #: 113 total cpu time spent up to now is 17.4 secs Computing kpt #: 114 total cpu time spent up to now is 17.5 secs Computing kpt #: 115 total cpu time spent up to now is 17.6 secs Computing kpt #: 116 total cpu time spent up to now is 17.7 secs Computing kpt #: 117 total cpu time spent up to now is 17.9 secs Computing kpt #: 118 total cpu time spent up to now is 18.0 secs Computing kpt #: 119 total cpu time spent up to now is 18.1 secs Computing kpt #: 120 total cpu time spent up to now is 18.2 secs Computing kpt #: 121 total cpu time spent up to now is 18.3 secs Computing kpt #: 122 total cpu time spent up to now is 18.5 secs Computing kpt #: 123 total cpu time spent up to now is 18.6 secs Computing kpt #: 124 total cpu time spent up to now is 18.7 secs Computing kpt #: 125 total cpu time spent up to now is 18.8 secs Computing kpt #: 126 total cpu time spent up to now is 19.0 secs Computing kpt #: 127 total cpu time spent up to now is 19.1 secs Computing kpt #: 128 total cpu time spent up to now is 19.2 secs Computing kpt #: 129 total cpu time spent up to now is 19.3 secs Computing kpt #: 130 total cpu time spent up to now is 19.5 secs Computing kpt #: 131 total cpu time spent up to now is 19.6 secs Computing kpt #: 132 total cpu time spent up to now is 19.7 secs Computing kpt #: 133 total cpu time spent up to now is 19.8 secs Computing kpt #: 134 total cpu time spent up to now is 20.0 secs Computing kpt #: 135 total cpu time spent up to now is 20.1 secs Computing kpt #: 136 total cpu time spent up to now is 20.3 secs Computing kpt #: 137 total cpu time spent up to now is 20.4 secs Computing kpt #: 138 total cpu time spent up to now is 20.6 secs Computing kpt #: 139 total cpu time spent up to now is 20.8 secs Computing kpt #: 140 total cpu time spent up to now is 21.0 secs Computing kpt #: 141 total cpu time spent up to now is 21.2 secs Computing kpt #: 142 total cpu time spent up to now is 21.4 secs Computing kpt #: 143 total cpu time spent up to now is 21.6 secs Computing kpt #: 144 total cpu time spent up to now is 21.8 secs Computing kpt #: 145 total cpu time spent up to now is 22.0 secs Computing kpt #: 146 total cpu time spent up to now is 22.1 secs Computing kpt #: 147 total cpu time spent up to now is 22.3 secs Computing kpt #: 148 total cpu time spent up to now is 22.4 secs Computing kpt #: 149 total cpu time spent up to now is 22.6 secs Computing kpt #: 150 total cpu time spent up to now is 22.8 secs Computing kpt #: 151 total cpu time spent up to now is 23.0 secs Computing kpt #: 152 total cpu time spent up to now is 23.2 secs Computing kpt #: 153 total cpu time spent up to now is 23.4 secs Computing kpt #: 154 total cpu time spent up to now is 23.6 secs Computing kpt #: 155 total cpu time spent up to now is 23.8 secs Computing kpt #: 156 total cpu time spent up to now is 24.0 secs Computing kpt #: 157 total cpu time spent up to now is 24.2 secs Computing kpt #: 158 total cpu time spent up to now is 24.3 secs Computing kpt #: 159 total cpu time spent up to now is 24.5 secs Computing kpt #: 160 total cpu time spent up to now is 24.7 secs Computing kpt #: 161 total cpu time spent up to now is 24.9 secs Computing kpt #: 162 total cpu time spent up to now is 25.0 secs Computing kpt #: 163 total cpu time spent up to now is 25.2 secs Computing kpt #: 164 total cpu time spent up to now is 25.4 secs Computing kpt #: 165 total cpu time spent up to now is 25.6 secs Computing kpt #: 166 total cpu time spent up to now is 25.8 secs Computing kpt #: 167 total cpu time spent up to now is 26.0 secs Computing kpt #: 168 total cpu time spent up to now is 26.2 secs Computing kpt #: 169 total cpu time spent up to now is 26.3 secs Computing kpt #: 170 total cpu time spent up to now is 26.5 secs Computing kpt #: 171 total cpu time spent up to now is 26.6 secs Computing kpt #: 172 total cpu time spent up to now is 26.7 secs Computing kpt #: 173 total cpu time spent up to now is 26.8 secs Computing kpt #: 174 total cpu time spent up to now is 27.0 secs Computing kpt #: 175 total cpu time spent up to now is 27.1 secs Computing kpt #: 176 total cpu time spent up to now is 27.2 secs Computing kpt #: 177 total cpu time spent up to now is 27.4 secs Computing kpt #: 178 total cpu time spent up to now is 27.5 secs Computing kpt #: 179 total cpu time spent up to now is 27.7 secs Computing kpt #: 180 total cpu time spent up to now is 27.8 secs Computing kpt #: 181 total cpu time spent up to now is 27.9 secs Computing kpt #: 182 total cpu time spent up to now is 28.0 secs Computing kpt #: 183 total cpu time spent up to now is 28.1 secs Computing kpt #: 184 total cpu time spent up to now is 28.2 secs Computing kpt #: 185 total cpu time spent up to now is 28.3 secs Computing kpt #: 186 total cpu time spent up to now is 28.4 secs Computing kpt #: 187 total cpu time spent up to now is 28.6 secs Computing kpt #: 188 total cpu time spent up to now is 28.7 secs Computing kpt #: 189 total cpu time spent up to now is 28.8 secs Computing kpt #: 190 total cpu time spent up to now is 28.9 secs Computing kpt #: 191 total cpu time spent up to now is 29.0 secs Computing kpt #: 192 total cpu time spent up to now is 29.1 secs Computing kpt #: 193 total cpu time spent up to now is 29.2 secs Computing kpt #: 194 total cpu time spent up to now is 29.3 secs Computing kpt #: 195 total cpu time spent up to now is 29.4 secs Computing kpt #: 196 total cpu time spent up to now is 29.6 secs Computing kpt #: 197 total cpu time spent up to now is 29.7 secs Computing kpt #: 198 total cpu time spent up to now is 29.8 secs Computing kpt #: 199 total cpu time spent up to now is 29.9 secs Computing kpt #: 200 total cpu time spent up to now is 30.0 secs Computing kpt #: 201 total cpu time spent up to now is 30.1 secs Computing kpt #: 202 total cpu time spent up to now is 30.2 secs Computing kpt #: 203 total cpu time spent up to now is 30.3 secs Computing kpt #: 204 total cpu time spent up to now is 30.4 secs Computing kpt #: 205 total cpu time spent up to now is 30.5 secs Computing kpt #: 206 total cpu time spent up to now is 30.6 secs Computing kpt #: 207 total cpu time spent up to now is 30.8 secs Computing kpt #: 208 total cpu time spent up to now is 30.9 secs Computing kpt #: 209 total cpu time spent up to now is 31.0 secs Computing kpt #: 210 total cpu time spent up to now is 31.1 secs Computing kpt #: 211 total cpu time spent up to now is 31.2 secs Computing kpt #: 212 total cpu time spent up to now is 31.3 secs Computing kpt #: 213 total cpu time spent up to now is 31.4 secs Computing kpt #: 214 total cpu time spent up to now is 31.6 secs Computing kpt #: 215 total cpu time spent up to now is 31.7 secs Computing kpt #: 216 total cpu time spent up to now is 31.8 secs Computing kpt #: 217 total cpu time spent up to now is 31.9 secs Computing kpt #: 218 total cpu time spent up to now is 32.0 secs Computing kpt #: 219 total cpu time spent up to now is 32.1 secs Computing kpt #: 220 total cpu time spent up to now is 32.3 secs Computing kpt #: 221 total cpu time spent up to now is 32.4 secs Computing kpt #: 222 total cpu time spent up to now is 32.5 secs Computing kpt #: 223 total cpu time spent up to now is 32.6 secs Computing kpt #: 224 total cpu time spent up to now is 32.7 secs Computing kpt #: 225 total cpu time spent up to now is 32.8 secs Computing kpt #: 226 total cpu time spent up to now is 32.9 secs Computing kpt #: 227 total cpu time spent up to now is 33.1 secs Computing kpt #: 228 total cpu time spent up to now is 33.2 secs Computing kpt #: 229 total cpu time spent up to now is 33.3 secs Computing kpt #: 230 total cpu time spent up to now is 33.4 secs Computing kpt #: 231 total cpu time spent up to now is 33.5 secs Computing kpt #: 232 total cpu time spent up to now is 33.6 secs Computing kpt #: 233 total cpu time spent up to now is 33.7 secs Computing kpt #: 234 total cpu time spent up to now is 33.8 secs Computing kpt #: 235 total cpu time spent up to now is 33.9 secs Computing kpt #: 236 total cpu time spent up to now is 34.1 secs Computing kpt #: 237 total cpu time spent up to now is 34.2 secs Computing kpt #: 238 total cpu time spent up to now is 34.3 secs Computing kpt #: 239 total cpu time spent up to now is 34.4 secs Computing kpt #: 240 total cpu time spent up to now is 34.5 secs Computing kpt #: 241 total cpu time spent up to now is 34.6 secs Computing kpt #: 242 total cpu time spent up to now is 34.7 secs Computing kpt #: 243 total cpu time spent up to now is 34.8 secs Computing kpt #: 244 total cpu time spent up to now is 34.9 secs Computing kpt #: 245 total cpu time spent up to now is 35.0 secs Computing kpt #: 246 total cpu time spent up to now is 35.1 secs Computing kpt #: 247 total cpu time spent up to now is 35.2 secs Computing kpt #: 248 total cpu time spent up to now is 35.3 secs Computing kpt #: 249 total cpu time spent up to now is 35.5 secs Computing kpt #: 250 total cpu time spent up to now is 35.6 secs Computing kpt #: 251 total cpu time spent up to now is 35.7 secs Computing kpt #: 252 total cpu time spent up to now is 35.8 secs Computing kpt #: 253 total cpu time spent up to now is 35.9 secs Computing kpt #: 254 total cpu time spent up to now is 36.0 secs Computing kpt #: 255 total cpu time spent up to now is 36.1 secs Computing kpt #: 256 total cpu time spent up to now is 36.2 secs Computing kpt #: 257 total cpu time spent up to now is 36.3 secs Computing kpt #: 258 total cpu time spent up to now is 36.4 secs Computing kpt #: 259 total cpu time spent up to now is 36.5 secs Computing kpt #: 260 total cpu time spent up to now is 36.6 secs Computing kpt #: 261 total cpu time spent up to now is 36.7 secs Computing kpt #: 262 total cpu time spent up to now is 36.8 secs Computing kpt #: 263 total cpu time spent up to now is 36.9 secs Computing kpt #: 264 total cpu time spent up to now is 37.0 secs Computing kpt #: 265 total cpu time spent up to now is 37.1 secs Computing kpt #: 266 total cpu time spent up to now is 37.2 secs Computing kpt #: 267 total cpu time spent up to now is 37.3 secs Computing kpt #: 268 total cpu time spent up to now is 37.3 secs Computing kpt #: 269 total cpu time spent up to now is 37.4 secs Computing kpt #: 270 total cpu time spent up to now is 37.5 secs Computing kpt #: 271 total cpu time spent up to now is 37.6 secs Computing kpt #: 272 total cpu time spent up to now is 37.7 secs Computing kpt #: 273 total cpu time spent up to now is 37.8 secs Computing kpt #: 274 total cpu time spent up to now is 37.9 secs Computing kpt #: 275 total cpu time spent up to now is 38.0 secs Computing kpt #: 276 total cpu time spent up to now is 38.1 secs Computing kpt #: 277 total cpu time spent up to now is 38.3 secs Computing kpt #: 278 total cpu time spent up to now is 38.4 secs Computing kpt #: 279 total cpu time spent up to now is 38.5 secs Computing kpt #: 280 total cpu time spent up to now is 38.6 secs Computing kpt #: 281 total cpu time spent up to now is 38.7 secs Computing kpt #: 282 total cpu time spent up to now is 38.8 secs Computing kpt #: 283 total cpu time spent up to now is 38.9 secs Computing kpt #: 284 total cpu time spent up to now is 39.0 secs Computing kpt #: 285 total cpu time spent up to now is 39.1 secs Computing kpt #: 286 total cpu time spent up to now is 39.2 secs Computing kpt #: 287 total cpu time spent up to now is 39.3 secs Computing kpt #: 288 total cpu time spent up to now is 39.4 secs Computing kpt #: 289 total cpu time spent up to now is 39.4 secs Computing kpt #: 290 total cpu time spent up to now is 39.5 secs Computing kpt #: 291 total cpu time spent up to now is 39.6 secs Computing kpt #: 292 total cpu time spent up to now is 39.7 secs Computing kpt #: 293 total cpu time spent up to now is 39.8 secs Computing kpt #: 294 total cpu time spent up to now is 39.9 secs Computing kpt #: 295 total cpu time spent up to now is 40.0 secs Computing kpt #: 296 total cpu time spent up to now is 40.0 secs Computing kpt #: 297 total cpu time spent up to now is 40.1 secs Computing kpt #: 298 total cpu time spent up to now is 40.2 secs Computing kpt #: 299 total cpu time spent up to now is 40.3 secs Computing kpt #: 300 total cpu time spent up to now is 40.4 secs Computing kpt #: 301 total cpu time spent up to now is 40.5 secs Computing kpt #: 302 total cpu time spent up to now is 40.5 secs Computing kpt #: 303 total cpu time spent up to now is 40.6 secs Computing kpt #: 304 total cpu time spent up to now is 40.7 secs Computing kpt #: 305 total cpu time spent up to now is 40.8 secs Computing kpt #: 306 total cpu time spent up to now is 40.9 secs Computing kpt #: 307 total cpu time spent up to now is 41.0 secs Computing kpt #: 308 total cpu time spent up to now is 41.0 secs Computing kpt #: 309 total cpu time spent up to now is 41.1 secs Computing kpt #: 310 total cpu time spent up to now is 41.2 secs Computing kpt #: 311 total cpu time spent up to now is 41.3 secs Computing kpt #: 312 total cpu time spent up to now is 41.4 secs Computing kpt #: 313 total cpu time spent up to now is 41.5 secs Computing kpt #: 314 total cpu time spent up to now is 41.6 secs Computing kpt #: 315 total cpu time spent up to now is 41.7 secs Computing kpt #: 316 total cpu time spent up to now is 41.8 secs Computing kpt #: 317 total cpu time spent up to now is 41.9 secs Computing kpt #: 318 total cpu time spent up to now is 42.0 secs Computing kpt #: 319 total cpu time spent up to now is 42.1 secs Computing kpt #: 320 total cpu time spent up to now is 42.2 secs Computing kpt #: 321 total cpu time spent up to now is 42.3 secs Computing kpt #: 322 total cpu time spent up to now is 42.5 secs Computing kpt #: 323 total cpu time spent up to now is 42.6 secs Computing kpt #: 324 total cpu time spent up to now is 42.7 secs Computing kpt #: 325 total cpu time spent up to now is 42.8 secs ethr = 6.25E-08, avg # of iterations = 22.3 total cpu time spent up to now is 42.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -20.2812 -20.2812 -8.6053 -8.6053 -4.7379 -4.7379 -3.8530 -3.8530 -3.8530 -3.8530 3.8628 3.8628 4.0250 4.0250 4.0250 4.0250 9.7781 9.7781 10.1083 10.1083 10.1083 10.1083 15.4617 15.4617 k = 0.0000 0.0119-0.0000 ( 1863 PWs) bands (ev): -20.2811 -20.2811 -8.6055 -8.6055 -4.7379 -4.7379 -3.8533 -3.8533 -3.8529 -3.8529 3.8615 3.8615 4.0226 4.0226 4.0247 4.0247 9.7825 9.7825 10.1096 10.1096 10.1125 10.1125 15.4606 15.4618 k = 0.0000 0.0238-0.0000 ( 1859 PWs) bands (ev): -20.2809 -20.2809 -8.6058 -8.6058 -4.7380 -4.7380 -3.8541 -3.8541 -3.8523 -3.8523 3.8575 3.8575 4.0155 4.0155 4.0238 4.0238 9.7955 9.7955 10.1136 10.1136 10.1251 10.1251 15.4574 15.4574 k = 0.0000 0.0357-0.0000 ( 1859 PWs) bands (ev): -20.2804 -20.2804 -8.6063 -8.6063 -4.7381 -4.7381 -3.8555 -3.8555 -3.8515 -3.8515 3.8503 3.8503 4.0044 4.0044 4.0223 4.0223 9.8171 9.8171 10.1201 10.1201 10.1461 10.1461 15.4520 15.4520 k = 0.0000 0.0476-0.0000 ( 1855 PWs) bands (ev): -20.2797 -20.2797 -8.6070 -8.6070 -4.7382 -4.7382 -3.8573 -3.8573 -3.8502 -3.8502 3.8391 3.8391 3.9903 3.9903 4.0202 4.0202 9.8469 9.8469 10.1292 10.1292 10.1753 10.1753 15.4447 15.4447 k = 0.0000 0.0595-0.0000 ( 1863 PWs) bands (ev): -20.2789 -20.2789 -8.6080 -8.6080 -4.7384 -4.7384 -3.8596 -3.8596 -3.8487 -3.8487 3.8228 3.8228 3.9747 3.9747 4.0175 4.0175 9.8847 9.8847 10.1410 10.1410 10.2128 10.2128 15.4354 15.4354 k = 0.0000 0.0714-0.0000 ( 1863 PWs) bands (ev): -20.2779 -20.2779 -8.6091 -8.6091 -4.7387 -4.7387 -3.8624 -3.8624 -3.8468 -3.8468 3.8002 3.8002 3.9591 3.9591 4.0142 4.0142 9.9301 9.9301 10.1553 10.1553 10.2584 10.2584 15.4246 15.4246 k = 0.0000 0.0833-0.0000 ( 1871 PWs) bands (ev): -20.2767 -20.2767 -8.6105 -8.6105 -4.7390 -4.7390 -3.8656 -3.8656 -3.8446 -3.8446 3.7705 3.7705 3.9447 3.9447 4.0103 4.0103 9.9827 9.9827 10.1722 10.1722 10.3119 10.3119 15.4122 15.4122 k = 0.0000 0.0952-0.0000 ( 1867 PWs) bands (ev): -20.2754 -20.2754 -8.6120 -8.6120 -4.7393 -4.7393 -3.8691 -3.8691 -3.8420 -3.8420 3.7336 3.7336 3.9321 3.9321 4.0059 4.0059 10.0421 10.0421 10.1917 10.1917 10.3730 10.3730 15.3987 15.3987 k = 0.0000 0.1071-0.0000 ( 1867 PWs) bands (ev): -20.2739 -20.2739 -8.6138 -8.6138 -4.7397 -4.7397 -3.8730 -3.8730 -3.8392 -3.8392 3.6903 3.6903 3.9211 3.9211 4.0010 4.0010 10.1078 10.1078 10.2138 10.2138 10.4416 10.4416 15.3842 15.3842 k = 0.0000 0.1190-0.0000 ( 1867 PWs) bands (ev): -20.2722 -20.2722 -8.6158 -8.6158 -4.7402 -4.7402 -3.8771 -3.8771 -3.8361 -3.8361 3.6413 3.6413 3.9113 3.9113 3.9956 3.9956 10.1795 10.1795 10.2384 10.2384 10.5172 10.5172 15.3689 15.3689 k = 0.0000 0.1310-0.0000 ( 1875 PWs) bands (ev): -20.2704 -20.2704 -8.6179 -8.6179 -4.7407 -4.7407 -3.8814 -3.8814 -3.8327 -3.8327 3.5878 3.5878 3.9024 3.9024 3.9898 3.9898 10.2567 10.2567 10.2655 10.2655 10.5995 10.5995 15.3532 15.3532 k = 0.0000 0.1429-0.0000 ( 1875 PWs) bands (ev): -20.2685 -20.2685 -8.6203 -8.6203 -4.7412 -4.7412 -3.8859 -3.8859 -3.8291 -3.8291 3.5305 3.5305 3.8940 3.8940 3.9835 3.9835 10.2951 10.2951 10.3392 10.3392 10.6879 10.6879 15.3374 15.3374 k = 0.0000 0.1548-0.0000 ( 1875 PWs) bands (ev): -20.2665 -20.2665 -8.6228 -8.6228 -4.7418 -4.7418 -3.8905 -3.8905 -3.8253 -3.8253 3.4701 3.4701 3.8858 3.8858 3.9767 3.9767 10.3272 10.3272 10.4265 10.4265 10.7821 10.7821 15.3216 15.3216 k = 0.0000 0.1667-0.0000 ( 1867 PWs) bands (ev): -20.2643 -20.2643 -8.6255 -8.6255 -4.7425 -4.7425 -3.8951 -3.8951 -3.8212 -3.8212 3.4073 3.4073 3.8779 3.8779 3.9696 3.9696 10.3618 10.3618 10.5184 10.5184 10.8815 10.8815 15.3062 15.3062 k = 0.0000 0.1786-0.0000 ( 1867 PWs) bands (ev): -20.2621 -20.2621 -8.6283 -8.6283 -4.7431 -4.7431 -3.8997 -3.8997 -3.8170 -3.8170 3.3428 3.3428 3.8699 3.8699 3.9622 3.9622 10.3987 10.3987 10.6145 10.6145 10.9855 10.9855 15.2914 15.2914 k = 0.0000 0.1905-0.0000 ( 1859 PWs) bands (ev): -20.2598 -20.2598 -8.6314 -8.6314 -4.7439 -4.7439 -3.9043 -3.9043 -3.8126 -3.8126 3.2770 3.2770 3.8620 3.8620 3.9545 3.9545 10.4381 10.4381 10.7145 10.7145 11.0936 11.0936 15.2774 15.2774 k = 0.0000 0.2024-0.0000 ( 1859 PWs) bands (ev): -20.2574 -20.2574 -8.6345 -8.6345 -4.7446 -4.7446 -3.9088 -3.9088 -3.8080 -3.8080 3.2104 3.2104 3.8541 3.8541 3.9465 3.9465 10.4797 10.4797 10.8181 10.8181 11.2053 11.2053 15.2645 15.2645 k = 0.0000 0.2143-0.0000 ( 1859 PWs) bands (ev): -20.2549 -20.2549 -8.6378 -8.6378 -4.7454 -4.7454 -3.9131 -3.9131 -3.8033 -3.8033 3.1435 3.1435 3.8461 3.8461 3.9382 3.9382 10.5237 10.5237 10.9248 10.9248 11.3201 11.3201 15.2529 15.2529 k = 0.0000 0.2262-0.0000 ( 1859 PWs) bands (ev): -20.2524 -20.2524 -8.6412 -8.6412 -4.7462 -4.7462 -3.9173 -3.9173 -3.7986 -3.7986 3.0766 3.0766 3.8381 3.8381 3.9298 3.9298 10.5698 10.5698 11.0344 11.0344 11.4372 11.4372 15.2427 15.2427 k = 0.0000 0.2381-0.0000 ( 1871 PWs) bands (ev): -20.2499 -20.2499 -8.6448 -8.6448 -4.7471 -4.7471 -3.9212 -3.9212 -3.7937 -3.7937 3.0101 3.0101 3.8301 3.8301 3.9213 3.9213 10.6181 10.6181 11.1464 11.1464 11.5563 11.5563 15.2341 15.2341 k = 0.0000 0.2500-0.0000 ( 1871 PWs) bands (ev): -20.2473 -20.2473 -8.6484 -8.6484 -4.7479 -4.7479 -3.9249 -3.9249 -3.7889 -3.7889 2.9445 2.9445 3.8220 3.8220 3.9127 3.9127 10.6685 10.6685 11.2605 11.2605 11.6768 11.6768 15.2273 15.2273 k = 0.0000 0.2619-0.0000 ( 1871 PWs) bands (ev): -20.2448 -20.2448 -8.6520 -8.6520 -4.7487 -4.7487 -3.9284 -3.9284 -3.7840 -3.7840 2.8799 2.8799 3.8141 3.8141 3.9041 3.9041 10.7208 10.7208 11.3760 11.3760 11.7980 11.7980 15.2223 15.2223 k = 0.0000 0.2738-0.0000 ( 1871 PWs) bands (ev): -20.2422 -20.2422 -8.6557 -8.6557 -4.7495 -4.7495 -3.9317 -3.9317 -3.7791 -3.7791 2.8167 2.8167 3.8061 3.8061 3.8954 3.8954 10.7751 10.7751 11.4927 11.4927 11.9194 11.9194 15.2193 15.2193 k = 0.0000 0.2857-0.0000 ( 1875 PWs) bands (ev): -20.2397 -20.2397 -8.6595 -8.6595 -4.7503 -4.7503 -3.9346 -3.9346 -3.7743 -3.7743 2.7552 2.7552 3.7983 3.7983 3.8869 3.8869 10.8310 10.8310 11.6100 11.6100 12.0404 12.0404 15.2183 15.2183 k = 0.0000 0.2976-0.0000 ( 1867 PWs) bands (ev): -20.2373 -20.2373 -8.6632 -8.6632 -4.7510 -4.7510 -3.9373 -3.9373 -3.7696 -3.7696 2.6957 2.6957 3.7907 3.7907 3.8784 3.8784 10.8886 10.8886 11.7273 11.7273 12.1603 12.1603 15.2194 15.2194 k = 0.0000 0.3095-0.0000 ( 1859 PWs) bands (ev): -20.2348 -20.2348 -8.6669 -8.6669 -4.7518 -4.7518 -3.9398 -3.9398 -3.7649 -3.7649 2.6383 2.6383 3.7832 3.7832 3.8701 3.8701 10.9476 10.9476 11.8442 11.8442 12.2785 12.2785 15.2083 15.2083 k = 0.0000 0.3214-0.0000 ( 1867 PWs) bands (ev): -20.2325 -20.2325 -8.6705 -8.6705 -4.7524 -4.7524 -3.9420 -3.9420 -3.7604 -3.7604 2.5834 2.5834 3.7759 3.7759 3.8621 3.8621 11.0078 11.0078 11.9600 11.9600 12.3942 12.3942 15.0728 15.0728 k = 0.0000 0.3333-0.0000 ( 1867 PWs) bands (ev): -20.2302 -20.2302 -8.6741 -8.6741 -4.7531 -4.7531 -3.9439 -3.9439 -3.7560 -3.7560 2.5310 2.5310 3.7689 3.7689 3.8542 3.8542 11.0690 11.0690 12.0743 12.0743 12.5066 12.5066 14.9401 14.9401 k = 0.0000 0.3452-0.0000 ( 1867 PWs) bands (ev): -20.2280 -20.2280 -8.6775 -8.6775 -4.7536 -4.7536 -3.9456 -3.9456 -3.7518 -3.7518 2.4814 2.4814 3.7621 3.7621 3.8467 3.8467 11.1308 11.1308 12.1864 12.1864 12.6149 12.6149 14.8114 14.8114 k = 0.0000 0.3571-0.0000 ( 1863 PWs) bands (ev): -20.2260 -20.2260 -8.6808 -8.6808 -4.7542 -4.7542 -3.9470 -3.9470 -3.7478 -3.7478 2.4348 2.4348 3.7557 3.7557 3.8396 3.8396 11.1930 11.1930 12.2957 12.2957 12.7184 12.7184 14.6869 14.6869 k = 0.0000 0.3690-0.0000 ( 1868 PWs) bands (ev): -20.2240 -20.2240 -8.6840 -8.6840 -4.7546 -4.7546 -3.9483 -3.9483 -3.7440 -3.7440 2.3913 2.3913 3.7496 3.7496 3.8328 3.8328 11.2551 11.2551 12.4015 12.4015 12.8160 12.8160 14.5674 14.5674 k = 0.0000 0.3810-0.0000 ( 1868 PWs) bands (ev): -20.2222 -20.2222 -8.6870 -8.6870 -4.7551 -4.7551 -3.9494 -3.9494 -3.7405 -3.7405 2.3511 2.3511 3.7440 3.7440 3.8265 3.8265 11.3166 11.3166 12.5032 12.5032 12.9070 12.9070 14.4532 14.4532 k = 0.0000 0.3929-0.0000 ( 1876 PWs) bands (ev): -20.2205 -20.2205 -8.6898 -8.6898 -4.7554 -4.7554 -3.9503 -3.9503 -3.7373 -3.7373 2.3144 2.3144 3.7388 3.7388 3.8206 3.8206 11.3769 11.3769 12.6000 12.6000 12.9905 12.9905 14.3451 14.3451 k = 0.0000 0.4048-0.0000 ( 1876 PWs) bands (ev): -20.2190 -20.2190 -8.6923 -8.6923 -4.7557 -4.7557 -3.9510 -3.9510 -3.7343 -3.7343 2.2811 2.2811 3.7340 3.7340 3.8153 3.8153 11.4353 11.4353 12.6912 12.6912 13.0657 13.0657 14.2439 14.2439 k = 0.0000 0.4167-0.0000 ( 1868 PWs) bands (ev): -20.2176 -20.2176 -8.6946 -8.6946 -4.7560 -4.7560 -3.9516 -3.9516 -3.7316 -3.7316 2.2516 2.2516 3.7297 3.7297 3.8105 3.8105 11.4910 11.4910 12.7759 12.7759 13.1319 13.1319 14.1504 14.1504 k = 0.0000 0.4286-0.0000 ( 1860 PWs) bands (ev): -20.2164 -20.2164 -8.6967 -8.6967 -4.7562 -4.7562 -3.9521 -3.9521 -3.7293 -3.7293 2.2257 2.2257 3.7260 3.7260 3.8062 3.8062 11.5429 11.5429 12.8533 12.8533 13.1887 13.1887 14.0656 14.0656 k = 0.0000 0.4405-0.0000 ( 1864 PWs) bands (ev): -20.2153 -20.2153 -8.6984 -8.6984 -4.7564 -4.7564 -3.9525 -3.9525 -3.7273 -3.7273 2.2037 2.2037 3.7228 3.7228 3.8026 3.8026 11.5899 11.5899 12.9221 12.9221 13.2357 13.2357 13.9907 13.9907 k = 0.0000 0.4524-0.0000 ( 1864 PWs) bands (ev): -20.2145 -20.2145 -8.6999 -8.6999 -4.7565 -4.7565 -3.9528 -3.9528 -3.7256 -3.7256 2.1856 2.1856 3.7201 3.7201 3.7996 3.7996 11.6308 11.6308 12.9814 12.9814 13.2730 13.2730 13.9270 13.9270 k = 0.0000 0.4643-0.0000 ( 1864 PWs) bands (ev): -20.2138 -20.2138 -8.7011 -8.7011 -4.7566 -4.7566 -3.9530 -3.9530 -3.7243 -3.7243 2.1715 2.1715 3.7180 3.7180 3.7973 3.7973 11.6644 11.6644 13.0298 13.0298 13.3007 13.3007 13.8756 13.8756 k = 0.0000 0.4762-0.0000 ( 1864 PWs) bands (ev): -20.2133 -20.2133 -8.7019 -8.7019 -4.7567 -4.7567 -3.9532 -3.9532 -3.7234 -3.7234 2.1613 2.1613 3.7165 3.7165 3.7956 3.7956 11.6894 11.6894 13.0658 13.0658 13.3196 13.3196 13.8379 13.8379 k = 0.0000 0.4881-0.0000 ( 1872 PWs) bands (ev): -20.2131 -20.2131 -8.7024 -8.7024 -4.7568 -4.7568 -3.9533 -3.9533 -3.7228 -3.7228 2.1553 2.1553 3.7156 3.7156 3.7946 3.7946 11.7049 11.7049 13.0882 13.0882 13.3305 13.3305 13.8147 13.8147 k = 0.0000 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.2130 -20.2130 -8.7026 -8.7026 -4.7568 -4.7568 -3.9533 -3.9533 -3.7226 -3.7226 2.1532 2.1532 3.7153 3.7153 3.7942 3.7942 11.7101 11.7101 13.0958 13.0958 13.3340 13.3340 13.8070 13.8070 k = 0.0000 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.2130 -20.2130 -8.7026 -8.7026 -4.7568 -4.7568 -3.9533 -3.9533 -3.7226 -3.7226 2.1532 2.1532 3.7153 3.7153 3.7942 3.7942 11.7101 11.7101 13.0958 13.0958 13.3340 13.3340 13.8070 13.8070 k = 0.0119 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2129 -20.2129 -8.7021 -8.7021 -4.7573 -4.7573 -3.9539 -3.9539 -3.7233 -3.7233 2.1546 2.1546 3.7149 3.7149 3.7938 3.7938 11.7115 11.7115 13.0941 13.0941 13.3314 13.3314 13.8068 13.8068 k = 0.0238 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2126 -20.2126 -8.7008 -8.7008 -4.7589 -4.7589 -3.9557 -3.9557 -3.7252 -3.7252 2.1589 2.1589 3.7136 3.7136 3.7928 3.7928 11.7154 11.7154 13.0893 13.0893 13.3228 13.3228 13.8075 13.8075 k = 0.0357 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2122 -20.2122 -8.6985 -8.6985 -4.7616 -4.7616 -3.9588 -3.9588 -3.7282 -3.7282 2.1660 2.1660 3.7112 3.7112 3.7912 3.7912 11.7217 11.7217 13.0818 13.0818 13.3067 13.3067 13.8115 13.8115 k = 0.0476 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2116 -20.2116 -8.6954 -8.6954 -4.7653 -4.7653 -3.9631 -3.9631 -3.7324 -3.7324 2.1758 2.1758 3.7073 3.7073 3.7897 3.7897 11.7297 11.7297 13.0724 13.0724 13.2810 13.2810 13.8222 13.8222 k = 0.0595 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2109 -20.2109 -8.6915 -8.6915 -4.7701 -4.7701 -3.9688 -3.9688 -3.7375 -3.7375 2.1884 2.1884 3.7015 3.7015 3.7886 3.7886 11.7387 11.7387 13.0622 13.0622 13.2447 13.2447 13.8426 13.8426 k = 0.0714 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.2100 -20.2100 -8.6867 -8.6867 -4.7760 -4.7760 -3.9760 -3.9760 -3.7434 -3.7434 2.2035 2.2035 3.6935 3.6935 3.7884 3.7884 11.7476 11.7476 13.0527 13.0527 13.1975 13.1975 13.8744 13.8744 k = 0.0833 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.2090 -20.2090 -8.6810 -8.6810 -4.7829 -4.7829 -3.9847 -3.9847 -3.7497 -3.7497 2.2211 2.2211 3.6831 3.6831 3.7894 3.7894 11.7553 11.7553 13.0455 13.0455 13.1405 13.1405 13.9178 13.9178 k = 0.0952 0.5000-0.0000 ( 1862 PWs) bands (ev): -20.2078 -20.2078 -8.6745 -8.6745 -4.7908 -4.7908 -3.9951 -3.9951 -3.7565 -3.7565 2.2411 2.2411 3.6703 3.6703 3.7916 3.7916 11.7603 11.7603 13.0426 13.0426 13.0754 13.0754 13.9725 13.9725 k = 0.1071 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2065 -20.2065 -8.6673 -8.6673 -4.7997 -4.7997 -4.0071 -4.0071 -3.7633 -3.7633 2.2633 2.2633 3.6554 3.6554 3.7950 3.7950 11.7610 11.7610 13.0037 13.0037 13.0463 13.0463 14.0378 14.0378 k = 0.1190 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2051 -20.2051 -8.6593 -8.6593 -4.8097 -4.8097 -4.0208 -4.0208 -3.7701 -3.7701 2.2877 2.2877 3.6384 3.6384 3.7995 3.7995 11.7560 11.7560 12.9274 12.9274 13.0582 13.0582 14.1128 14.1128 k = 0.1310 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2035 -20.2035 -8.6506 -8.6506 -4.8206 -4.8206 -4.0361 -4.0361 -3.7766 -3.7766 2.3139 2.3139 3.6198 3.6198 3.8049 3.8049 11.7441 11.7441 12.8475 12.8475 13.0802 13.0802 14.1967 14.1967 k = 0.1429 0.5000-0.0000 ( 1862 PWs) bands (ev): -20.2019 -20.2019 -8.6412 -8.6412 -4.8324 -4.8324 -4.0532 -4.0532 -3.7828 -3.7828 2.3419 2.3419 3.5998 3.5998 3.8112 3.8112 11.7244 11.7244 12.7653 12.7653 13.1136 13.1136 14.2889 14.2889 k = 0.1548 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.2001 -20.2001 -8.6311 -8.6311 -4.8452 -4.8452 -4.0718 -4.0718 -3.7885 -3.7885 2.3715 2.3715 3.5786 3.5786 3.8182 3.8182 11.6967 11.6967 12.6816 12.6816 13.1591 13.1591 14.3885 14.3885 k = 0.1667 0.5000-0.0000 ( 1860 PWs) bands (ev): -20.1982 -20.1982 -8.6205 -8.6205 -4.8588 -4.8588 -4.0918 -4.0918 -3.7938 -3.7938 2.4024 2.4024 3.5564 3.5564 3.8258 3.8258 11.6611 11.6611 12.5972 12.5972 13.2171 13.2171 14.4947 14.4947 k = 0.1786 0.5000-0.0000 ( 1864 PWs) bands (ev): -20.1963 -20.1963 -8.6093 -8.6093 -4.8732 -4.8732 -4.1131 -4.1131 -3.7986 -3.7986 2.4346 2.4346 3.5335 3.5335 3.8340 3.8340 11.6184 11.6184 12.5127 12.5127 13.2873 13.2873 14.4990 14.4990 k = 0.1905 0.5000-0.0000 ( 1864 PWs) bands (ev): -20.1942 -20.1942 -8.5975 -8.5975 -4.8884 -4.8884 -4.1354 -4.1354 -3.8028 -3.8028 2.4679 2.4679 3.5101 3.5101 3.8426 3.8426 11.5694 11.5694 12.4286 12.4286 13.3691 13.3691 14.4103 14.4103 k = 0.2024 0.5000-0.0000 ( 1856 PWs) bands (ev): -20.1922 -20.1922 -8.5854 -8.5854 -4.9042 -4.9042 -4.1587 -4.1587 -3.8066 -3.8066 2.5020 2.5020 3.4863 3.4863 3.8517 3.8517 11.5151 11.5151 12.3453 12.3453 13.4619 13.4619 14.3220 14.3220 k = 0.2143 0.5000-0.0000 ( 1850 PWs) bands (ev): -20.1900 -20.1900 -8.5728 -8.5728 -4.9207 -4.9207 -4.1826 -4.1826 -3.8099 -3.8099 2.5367 2.5367 3.4624 3.4624 3.8611 3.8611 11.4566 11.4566 12.2633 12.2633 13.5650 13.5650 14.2345 14.2345 k = 0.2262 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1878 -20.1878 -8.5599 -8.5599 -4.9377 -4.9377 -4.2071 -4.2071 -3.8128 -3.8128 2.5719 2.5719 3.4385 3.4385 3.8708 3.8708 11.3948 11.3948 12.1827 12.1827 13.6777 13.6777 14.1482 14.1482 k = 0.2381 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1856 -20.1856 -8.5467 -8.5467 -4.9551 -4.9551 -4.2319 -4.2319 -3.8153 -3.8153 2.6074 2.6074 3.4147 3.4147 3.8807 3.8807 11.3307 11.3307 12.1040 12.1040 13.7992 13.7992 14.0635 14.0635 k = 0.2500 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1834 -20.1834 -8.5334 -8.5334 -4.9728 -4.9728 -4.2569 -4.2569 -3.8174 -3.8174 2.6430 2.6430 3.3912 3.3912 3.8907 3.8907 11.2650 11.2650 12.0274 12.0274 13.9288 13.9288 13.9809 13.9809 k = 0.2619 0.5000-0.0000 ( 1856 PWs) bands (ev): -20.1812 -20.1812 -8.5199 -8.5199 -4.9908 -4.9908 -4.2818 -4.2818 -3.8192 -3.8192 2.6784 2.6784 3.3681 3.3681 3.9009 3.9009 11.1986 11.1986 11.9531 11.9531 13.8998 13.8998 13.9408 13.9408 k = 0.2738 0.5000-0.0000 ( 1864 PWs) bands (ev): -20.1790 -20.1790 -8.5063 -8.5063 -5.0089 -5.0089 -4.3065 -4.3065 -3.8207 -3.8207 2.7136 2.7136 3.3456 3.3456 3.9110 3.9110 11.1320 11.1320 11.8813 11.8813 13.8215 13.8215 13.8547 13.8547 k = 0.2857 0.5000-0.0000 ( 1864 PWs) bands (ev): -20.1768 -20.1768 -8.4928 -8.4928 -5.0270 -5.0270 -4.3309 -4.3309 -3.8220 -3.8220 2.7484 2.7484 3.3237 3.3237 3.9212 3.9212 11.0659 11.0659 11.8122 11.8122 13.7458 13.7458 13.7727 13.7727 k = 0.2976 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.1746 -20.1746 -8.4794 -8.4794 -5.0449 -5.0449 -4.3548 -4.3548 -3.8230 -3.8230 2.7824 2.7824 3.3026 3.3026 3.9312 3.9312 11.0008 11.0008 11.7459 11.7459 13.6730 13.6730 13.6950 13.6950 k = 0.3095 0.5000-0.0000 ( 1874 PWs) bands (ev): -20.1725 -20.1725 -8.4661 -8.4661 -5.0627 -5.0627 -4.3781 -4.3781 -3.8238 -3.8238 2.8157 2.8157 3.2824 3.2824 3.9411 3.9411 10.9372 10.9372 11.6827 11.6827 13.6031 13.6031 13.6217 13.6217 k = 0.3214 0.5000-0.0000 ( 1874 PWs) bands (ev): -20.1705 -20.1705 -8.4531 -8.4531 -5.0801 -5.0801 -4.4007 -4.4007 -3.8244 -3.8244 2.8480 2.8480 3.2630 3.2630 3.9507 3.9507 10.8754 10.8754 11.6226 11.6226 13.5364 13.5364 13.5527 13.5527 k = 0.3333 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.1685 -20.1685 -8.4404 -8.4404 -5.0971 -5.0971 -4.4224 -4.4224 -3.8249 -3.8249 2.8791 2.8791 3.2447 3.2447 3.9601 3.9601 10.8159 10.8159 11.5659 11.5659 13.4732 13.4732 13.4881 13.4881 k = 0.3452 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.1666 -20.1666 -8.4282 -8.4282 -5.1134 -5.1134 -4.4431 -4.4431 -3.8252 -3.8252 2.9090 2.9090 3.2274 3.2274 3.9691 3.9691 10.7590 10.7590 11.5125 11.5125 13.4136 13.4136 13.4278 13.4278 k = 0.3571 0.5000-0.0000 ( 1874 PWs) bands (ev): -20.1648 -20.1648 -8.4164 -8.4164 -5.1291 -5.1291 -4.4628 -4.4628 -3.8254 -3.8254 2.9373 2.9373 3.2112 3.2112 3.9777 3.9777 10.7051 10.7051 11.4627 11.4627 13.3580 13.3580 13.3718 13.3718 k = 0.3690 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.1631 -20.1631 -8.4053 -8.4053 -5.1440 -5.1440 -4.4812 -4.4812 -3.8255 -3.8255 2.9640 2.9640 3.1962 3.1962 3.9859 3.9859 10.6544 10.6544 11.4165 11.4165 13.3063 13.3063 13.3200 13.3200 k = 0.3810 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.1615 -20.1615 -8.3948 -8.3948 -5.1580 -5.1580 -4.4984 -4.4984 -3.8256 -3.8256 2.9889 2.9889 3.1824 3.1824 3.9936 3.9936 10.6072 10.6072 11.3740 11.3740 13.2589 13.2589 13.2725 13.2725 k = 0.3929 0.5000-0.0000 ( 1872 PWs) bands (ev): -20.1601 -20.1601 -8.3850 -8.3850 -5.1710 -5.1710 -4.5142 -4.5142 -3.8256 -3.8256 3.0119 3.0119 3.1698 3.1698 4.0007 4.0007 10.5637 10.5637 11.3353 11.3353 13.2158 13.2158 13.2293 13.2293 k = 0.4048 0.5000-0.0000 ( 1872 PWs) bands (ev): -20.1587 -20.1587 -8.3760 -8.3760 -5.1828 -5.1828 -4.5286 -4.5286 -3.8255 -3.8255 3.0329 3.0329 3.1585 3.1585 4.0072 4.0072 10.5243 10.5243 11.3005 11.3005 13.1770 13.1770 13.1905 13.1905 k = 0.4167 0.5000-0.0000 ( 1876 PWs) bands (ev): -20.1575 -20.1575 -8.3680 -8.3680 -5.1935 -5.1935 -4.5414 -4.5414 -3.8255 -3.8255 3.0516 3.0516 3.1485 3.1485 4.0130 4.0130 10.4890 10.4890 11.2696 11.2696 13.1427 13.1427 13.1562 13.1562 k = 0.4286 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.1565 -20.1565 -8.3608 -8.3608 -5.2029 -5.2029 -4.5527 -4.5527 -3.8254 -3.8254 3.0682 3.0682 3.1398 3.1398 4.0182 4.0182 10.4580 10.4580 11.2427 11.2427 13.1129 13.1129 13.1263 13.1263 k = 0.4405 0.5000-0.0000 ( 1870 PWs) bands (ev): -20.1556 -20.1556 -8.3547 -8.3547 -5.2110 -5.2110 -4.5624 -4.5624 -3.8253 -3.8253 3.0823 3.0823 3.1324 3.1324 4.0226 4.0226 10.4315 10.4315 11.2199 11.2199 13.0876 13.0876 13.1009 13.1009 k = 0.4524 0.5000-0.0000 ( 1878 PWs) bands (ev): -20.1548 -20.1548 -8.3496 -8.3496 -5.2177 -5.2177 -4.5703 -4.5703 -3.8252 -3.8252 3.0939 3.0939 3.1264 3.1264 4.0262 4.0262 10.4097 10.4097 11.2011 11.2011 13.0668 13.0668 13.0801 13.0801 k = 0.4643 0.5000-0.0000 ( 1878 PWs) bands (ev): -20.1543 -20.1543 -8.3456 -8.3456 -5.2230 -5.2230 -4.5766 -4.5766 -3.8251 -3.8251 3.1029 3.1029 3.1217 3.1217 4.0291 4.0291 10.3926 10.3926 11.1865 11.1865 13.0506 13.0506 13.0639 13.0639 k = 0.4762 0.5000-0.0000 ( 1866 PWs) bands (ev): -20.1538 -20.1538 -8.3427 -8.3427 -5.2267 -5.2267 -4.5810 -4.5810 -3.8250 -3.8250 3.1092 3.1092 3.1187 3.1187 4.0312 4.0312 10.3804 10.3804 11.1761 11.1761 13.0390 13.0390 13.0523 13.0523 k = 0.4881 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1536 -20.1536 -8.3410 -8.3410 -5.2290 -5.2290 -4.5837 -4.5837 -3.8250 -3.8250 3.1123 3.1123 3.1176 3.1176 4.0324 4.0324 10.3730 10.3730 11.1698 11.1698 13.0321 13.0321 13.0454 13.0454 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1535 -20.1535 -8.3404 -8.3404 -5.2298 -5.2298 -4.5846 -4.5846 -3.8250 -3.8250 3.1128 3.1128 3.1177 3.1177 4.0328 4.0328 10.3705 10.3705 11.1677 11.1677 13.0298 13.0298 13.0430 13.0430 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1535 -20.1535 -8.3404 -8.3404 -5.2298 -5.2298 -4.5846 -4.5846 -3.8250 -3.8250 3.1128 3.1128 3.1177 3.1177 4.0328 4.0328 10.3705 10.3705 11.1677 11.1677 13.0298 13.0298 13.0430 13.0430 k = 0.4917 0.4917-0.0000 ( 1852 PWs) bands (ev): -20.1536 -20.1536 -8.3409 -8.3409 -5.2290 -5.2290 -4.5837 -4.5837 -3.8250 -3.8250 3.1124 3.1124 3.1175 3.1175 4.0324 4.0324 10.3729 10.3729 11.1698 11.1698 13.0319 13.0319 13.0454 13.0454 k = 0.4833 0.4833-0.0000 ( 1862 PWs) bands (ev): -20.1538 -20.1538 -8.3427 -8.3427 -5.2268 -5.2268 -4.5811 -4.5811 -3.8250 -3.8250 3.1101 3.1101 3.1178 3.1178 4.0312 4.0312 10.3801 10.3801 11.1759 11.1759 13.0375 13.0375 13.0535 13.0535 k = 0.4750 0.4750-0.0000 ( 1876 PWs) bands (ev): -20.1543 -20.1543 -8.3455 -8.3455 -5.2231 -5.2231 -4.5767 -4.5767 -3.8251 -3.8251 3.1055 3.1055 3.1194 3.1194 4.0292 4.0292 10.3921 10.3921 11.1861 11.1861 13.0447 13.0447 13.0689 13.0689 k = 0.4667 0.4667-0.0000 ( 1876 PWs) bands (ev): -20.1548 -20.1548 -8.3494 -8.3494 -5.2180 -5.2180 -4.5706 -4.5706 -3.8252 -3.8252 3.0987 3.0987 3.1220 3.1220 4.0264 4.0264 10.4086 10.4086 11.2004 11.2004 13.0535 13.0535 13.0919 13.0919 k = 0.4583 0.4583-0.0000 ( 1884 PWs) bands (ev): -20.1556 -20.1556 -8.3543 -8.3543 -5.2116 -5.2116 -4.5627 -4.5627 -3.8253 -3.8253 3.0900 3.0900 3.1255 3.1255 4.0229 4.0229 10.4295 10.4295 11.2186 11.2186 13.0642 13.0642 13.1219 13.1219 k = 0.4500 0.4500-0.0000 ( 1872 PWs) bands (ev): -20.1565 -20.1565 -8.3602 -8.3602 -5.2038 -5.2038 -4.5532 -4.5532 -3.8254 -3.8254 3.0796 3.0796 3.1298 3.1298 4.0187 4.0187 10.4545 10.4545 11.2407 11.2407 13.0770 13.0770 13.1587 13.1587 k = 0.4417 0.4417-0.0000 ( 1864 PWs) bands (ev): -20.1575 -20.1575 -8.3670 -8.3670 -5.1949 -5.1949 -4.5421 -4.5421 -3.8255 -3.8255 3.0677 3.0677 3.1349 3.1349 4.0138 4.0138 10.4834 10.4834 11.2665 11.2665 13.0920 13.0920 13.2021 13.2021 k = 0.4333 0.4333-0.0000 ( 1872 PWs) bands (ev): -20.1587 -20.1587 -8.3747 -8.3747 -5.1849 -5.1849 -4.5294 -4.5294 -3.8257 -3.8257 3.0544 3.0544 3.1409 3.1409 4.0084 4.0084 10.5159 10.5159 11.2959 11.2959 13.1091 13.1091 13.2520 13.2520 k = 0.4250 0.4250-0.0000 ( 1876 PWs) bands (ev): -20.1601 -20.1601 -8.3832 -8.3832 -5.1739 -5.1739 -4.5151 -4.5151 -3.8258 -3.8258 3.0401 3.0401 3.1476 3.1476 4.0024 4.0024 10.5516 10.5516 11.3287 11.3287 13.1285 13.1285 13.3083 13.3083 k = 0.4167 0.4167-0.0000 ( 1876 PWs) bands (ev): -20.1616 -20.1616 -8.3923 -8.3923 -5.1620 -5.1620 -4.4995 -4.4995 -3.8259 -3.8259 3.0250 3.0250 3.1551 3.1551 3.9960 3.9960 10.5901 10.5901 11.3645 11.3645 13.1501 13.1501 13.3709 13.3709 k = 0.4083 0.4083-0.0000 ( 1876 PWs) bands (ev): -20.1633 -20.1633 -8.4020 -8.4020 -5.1493 -5.1493 -4.4824 -4.4824 -3.8260 -3.8260 3.0092 3.0092 3.1633 3.1633 3.9892 3.9892 10.6311 10.6311 11.4029 11.4029 13.1738 13.1738 13.4395 13.4395 k = 0.4000 0.4000-0.0000 ( 1862 PWs) bands (ev): -20.1651 -20.1651 -8.4121 -8.4121 -5.1359 -5.1359 -4.4642 -4.4642 -3.8261 -3.8261 2.9930 2.9930 3.1724 3.1724 3.9821 3.9821 10.6742 10.6742 11.4436 11.4436 13.1998 13.1998 13.5141 13.5141 k = 0.3917 0.3917-0.0000 ( 1867 PWs) bands (ev): -20.1670 -20.1670 -8.4227 -8.4227 -5.1220 -5.1220 -4.4448 -4.4448 -3.8262 -3.8262 2.9768 2.9768 3.1822 3.1822 3.9748 3.9748 10.7189 10.7189 11.4860 11.4860 13.2279 13.2279 13.5946 13.5946 k = 0.3833 0.3833-0.0000 ( 1865 PWs) bands (ev): -20.1691 -20.1691 -8.4336 -8.4336 -5.1076 -5.1076 -4.4244 -4.4244 -3.8262 -3.8262 2.9607 2.9607 3.1927 3.1927 3.9673 3.9673 10.7649 10.7649 11.5294 11.5294 13.2582 13.2582 13.6806 13.6806 k = 0.3750 0.3750-0.0000 ( 1863 PWs) bands (ev): -20.1713 -20.1713 -8.4447 -8.4447 -5.0928 -5.0928 -4.4032 -4.4032 -3.8261 -3.8261 2.9451 2.9451 3.2040 3.2040 3.9598 3.9598 10.8118 10.8118 11.5730 11.5730 13.2905 13.2905 13.7721 13.7721 k = 0.3667 0.3667-0.0000 ( 1863 PWs) bands (ev): -20.1736 -20.1736 -8.4560 -8.4560 -5.0777 -5.0777 -4.3812 -4.3812 -3.8260 -3.8260 2.9302 2.9302 3.2161 3.2161 3.9522 3.9522 10.8591 10.8591 11.6159 11.6159 13.3250 13.3250 13.8689 13.8689 k = 0.3583 0.3583-0.0000 ( 1859 PWs) bands (ev): -20.1761 -20.1761 -8.4672 -8.4672 -5.0624 -5.0624 -4.3587 -4.3587 -3.8258 -3.8258 2.9162 2.9162 3.2288 3.2288 3.9448 3.9448 10.9065 10.9065 11.6572 11.6572 13.3615 13.3615 13.9708 13.9708 k = 0.3500 0.3500-0.0000 ( 1869 PWs) bands (ev): -20.1786 -20.1786 -8.4785 -8.4785 -5.0469 -5.0469 -4.3357 -4.3357 -3.8255 -3.8255 2.9035 2.9035 3.2423 3.2423 3.9376 3.9376 10.9535 10.9535 11.6959 11.6959 13.4001 13.4001 14.0775 14.0775 k = 0.3417 0.3417-0.0000 ( 1869 PWs) bands (ev): -20.1813 -20.1813 -8.4896 -8.4896 -5.0314 -5.0314 -4.3126 -4.3126 -3.8251 -3.8251 2.8922 2.8922 3.2565 3.2565 3.9305 3.9305 10.9996 10.9996 11.7307 11.7307 13.4406 13.4406 14.1887 14.1887 k = 0.3333 0.3333-0.0000 ( 1875 PWs) bands (ev): -20.1841 -20.1841 -8.5005 -8.5005 -5.0159 -5.0159 -4.2893 -4.2893 -3.8245 -3.8245 2.8827 2.8827 3.2714 3.2714 3.9238 3.9238 11.0444 11.0444 11.7606 11.7606 13.4831 13.4831 14.2978 14.2978 k = 0.3250 0.3250-0.0000 ( 1871 PWs) bands (ev): -20.1869 -20.1869 -8.5112 -8.5112 -5.0004 -5.0004 -4.2662 -4.2662 -3.8239 -3.8239 2.8750 2.8750 3.2869 3.2869 3.9175 3.9175 11.0872 11.0872 11.7845 11.7845 13.5275 13.5275 14.1404 14.1404 k = 0.3167 0.3167-0.0000 ( 1871 PWs) bands (ev): -20.1899 -20.1899 -8.5215 -8.5215 -4.9851 -4.9851 -4.2433 -4.2433 -3.8231 -3.8231 2.8696 2.8696 3.3031 3.3031 3.9116 3.9116 11.1275 11.1275 11.8016 11.8016 13.5737 13.5737 13.9737 13.9737 k = 0.3083 0.3083-0.0000 ( 1865 PWs) bands (ev): -20.1929 -20.1929 -8.5315 -8.5315 -4.9699 -4.9699 -4.2207 -4.2207 -3.8222 -3.8222 2.8665 2.8665 3.3200 3.3200 3.9061 3.9061 11.1645 11.1645 11.8109 11.8109 13.6217 13.6217 13.8085 13.8085 k = 0.3000 0.3000-0.0000 ( 1867 PWs) bands (ev): -20.1960 -20.1960 -8.5411 -8.5411 -4.9549 -4.9549 -4.1987 -4.1987 -3.8211 -3.8211 2.8658 2.8658 3.3374 3.3374 3.9012 3.9012 11.1976 11.1976 11.8122 11.8122 13.6430 13.6430 13.6732 13.6732 k = 0.2917 0.2917-0.0000 ( 1871 PWs) bands (ev): -20.1992 -20.1992 -8.5502 -8.5502 -4.9402 -4.9402 -4.1773 -4.1773 -3.8200 -3.8200 2.8679 2.8679 3.3555 3.3555 3.8969 3.8969 11.2259 11.2259 11.8051 11.8051 13.4822 13.4822 13.7234 13.7234 k = 0.2833 0.2833-0.0000 ( 1869 PWs) bands (ev): -20.2024 -20.2024 -8.5588 -8.5588 -4.9258 -4.9258 -4.1567 -4.1567 -3.8187 -3.8187 2.8727 2.8727 3.3742 3.3742 3.8932 3.8932 11.2487 11.2487 11.7899 11.7899 13.3221 13.3221 13.7764 13.7764 k = 0.2750 0.2750-0.0000 ( 1865 PWs) bands (ev): -20.2056 -20.2056 -8.5668 -8.5668 -4.9118 -4.9118 -4.1368 -4.1368 -3.8173 -3.8173 2.8804 2.8804 3.3934 3.3934 3.8901 3.8901 11.2649 11.2649 11.7670 11.7670 13.1639 13.1639 13.8311 13.8311 k = 0.2667 0.2667-0.0000 ( 1865 PWs) bands (ev): -20.2089 -20.2089 -8.5744 -8.5744 -4.8981 -4.8981 -4.1179 -4.1179 -3.8159 -3.8159 2.8912 2.8912 3.4131 3.4131 3.8876 3.8876 11.2738 11.2738 11.7369 11.7369 13.0079 13.0079 13.8872 13.8872 k = 0.2583 0.2583-0.0000 ( 1869 PWs) bands (ev): -20.2122 -20.2122 -8.5813 -8.5813 -4.8849 -4.8849 -4.0998 -4.0998 -3.8144 -3.8144 2.9050 2.9050 3.4333 3.4333 3.8858 3.8858 11.2746 11.2746 11.7006 11.7006 12.8542 12.8542 13.9448 13.9448 k = 0.2500 0.2500-0.0000 ( 1877 PWs) bands (ev): -20.2156 -20.2156 -8.5877 -8.5877 -4.8722 -4.8722 -4.0827 -4.0827 -3.8130 -3.8130 2.9218 2.9218 3.4540 3.4540 3.8848 3.8848 11.2667 11.2667 11.6589 11.6589 12.7029 12.7029 14.0036 14.0036 k = 0.2417 0.2417-0.0000 ( 1877 PWs) bands (ev): -20.2189 -20.2189 -8.5934 -8.5934 -4.8600 -4.8600 -4.0665 -4.0665 -3.8116 -3.8116 2.9418 2.9418 3.4751 3.4751 3.8844 3.8844 11.2498 11.2498 11.6124 11.6124 12.5543 12.5543 14.0636 14.0636 k = 0.2333 0.2333-0.0000 ( 1873 PWs) bands (ev): -20.2223 -20.2223 -8.5986 -8.5986 -4.8483 -4.8483 -4.0512 -4.0512 -3.8103 -3.8103 2.9649 2.9649 3.4966 3.4966 3.8847 3.8847 11.2240 11.2240 11.5618 11.5618 12.4085 12.4085 14.1247 14.1247 k = 0.2250 0.2250-0.0000 ( 1881 PWs) bands (ev): -20.2256 -20.2256 -8.6032 -8.6032 -4.8372 -4.8372 -4.0368 -4.0368 -3.8092 -3.8092 2.9909 2.9909 3.5184 3.5184 3.8856 3.8856 11.1899 11.1899 11.5073 11.5073 12.2656 12.2656 14.1868 14.1868 k = 0.2167 0.2167-0.0000 ( 1881 PWs) bands (ev): -20.2290 -20.2290 -8.6072 -8.6072 -4.8268 -4.8268 -4.0233 -4.0233 -3.8083 -3.8083 3.0199 3.0199 3.5404 3.5404 3.8872 3.8872 11.1483 11.1483 11.4488 11.4488 12.1258 12.1258 14.2498 14.2498 k = 0.2083 0.2083-0.0000 ( 1879 PWs) bands (ev): -20.2323 -20.2323 -8.6107 -8.6107 -4.8169 -4.8169 -4.0105 -4.0105 -3.8077 -3.8077 3.0518 3.0518 3.5628 3.5628 3.8895 3.8895 11.1005 11.1005 11.3863 11.3863 11.9892 11.9892 14.3134 14.3134 k = 0.2000 0.2000-0.0000 ( 1867 PWs) bands (ev): -20.2355 -20.2355 -8.6136 -8.6136 -4.8077 -4.8077 -3.9984 -3.9984 -3.8073 -3.8073 3.0863 3.0863 3.5852 3.5852 3.8924 3.8924 11.0478 11.0478 11.3197 11.3197 11.8560 11.8560 14.3776 14.3776 k = 0.1917 0.1917-0.0000 ( 1867 PWs) bands (ev): -20.2387 -20.2387 -8.6159 -8.6159 -4.7991 -4.7991 -3.9870 -3.9870 -3.8074 -3.8074 3.1233 3.1233 3.6078 3.6078 3.8959 3.8959 10.9915 10.9915 11.2489 11.2489 11.7264 11.7264 14.4422 14.4422 k = 0.1833 0.1833-0.0000 ( 1863 PWs) bands (ev): -20.2419 -20.2419 -8.6178 -8.6178 -4.7912 -4.7912 -3.9762 -3.9762 -3.8077 -3.8077 3.1627 3.1627 3.6305 3.6305 3.9000 3.9000 10.9327 10.9327 11.1742 11.1742 11.6004 11.6004 14.5070 14.5070 k = 0.1750 0.1750-0.0000 ( 1867 PWs) bands (ev): -20.2450 -20.2450 -8.6192 -8.6192 -4.7840 -4.7840 -3.9659 -3.9659 -3.8085 -3.8085 3.2042 3.2042 3.6531 3.6531 3.9045 3.9045 10.8724 10.8724 11.0959 11.0959 11.4784 11.4784 14.5718 14.5718 k = 0.1667 0.1667-0.0000 ( 1863 PWs) bands (ev): -20.2480 -20.2480 -8.6201 -8.6201 -4.7774 -4.7774 -3.9561 -3.9561 -3.8097 -3.8097 3.2475 3.2475 3.6756 3.6756 3.9096 3.9096 10.8116 10.8116 11.0145 11.0145 11.3604 11.3604 14.6365 14.6365 k = 0.1583 0.1583-0.0000 ( 1863 PWs) bands (ev): -20.2509 -20.2509 -8.6207 -8.6207 -4.7714 -4.7714 -3.9468 -3.9468 -3.8112 -3.8112 3.2923 3.2923 3.6980 3.6980 3.9151 3.9151 10.7509 10.7509 10.9307 10.9307 11.2467 11.2467 14.7007 14.7007 k = 0.1500 0.1500-0.0000 ( 1861 PWs) bands (ev): -20.2538 -20.2538 -8.6208 -8.6208 -4.7661 -4.7661 -3.9380 -3.9380 -3.8130 -3.8130 3.3383 3.3383 3.7201 3.7201 3.9211 3.9211 10.6908 10.6908 10.8453 10.8453 11.1373 11.1373 14.7644 14.7644 k = 0.1417 0.1417-0.0000 ( 1861 PWs) bands (ev): -20.2565 -20.2565 -8.6207 -8.6207 -4.7614 -4.7614 -3.9295 -3.9295 -3.8152 -3.8152 3.3852 3.3852 3.7419 3.7419 3.9274 3.9274 10.6317 10.6317 10.7592 10.7592 11.0325 11.0325 14.8271 14.8271 k = 0.1333 0.1333-0.0000 ( 1861 PWs) bands (ev): -20.2591 -20.2591 -8.6202 -8.6202 -4.7572 -4.7572 -3.9214 -3.9214 -3.8177 -3.8177 3.4325 3.4325 3.7633 3.7633 3.9340 3.9340 10.5735 10.5735 10.6735 10.6735 10.9324 10.9324 14.8888 14.8888 k = 0.1250 0.1250-0.0000 ( 1859 PWs) bands (ev): -20.2617 -20.2617 -8.6195 -8.6195 -4.7536 -4.7536 -3.9138 -3.9138 -3.8204 -3.8204 3.4798 3.4798 3.7843 3.7843 3.9410 3.9410 10.5156 10.5156 10.5902 10.5902 10.8373 10.8373 14.9490 14.9490 k = 0.1167 0.1167-0.0000 ( 1863 PWs) bands (ev): -20.2640 -20.2640 -8.6186 -8.6186 -4.7505 -4.7505 -3.9065 -3.9065 -3.8232 -3.8232 3.5266 3.5266 3.8048 3.8048 3.9481 3.9481 10.4554 10.4554 10.5127 10.5127 10.7472 10.7472 15.0075 15.0075 k = 0.1083 0.1083-0.0000 ( 1867 PWs) bands (ev): -20.2663 -20.2663 -8.6176 -8.6176 -4.7479 -4.7479 -3.8996 -3.8996 -3.8263 -3.8263 3.5724 3.5724 3.8249 3.8249 3.9555 3.9555 10.3883 10.3883 10.4469 10.4469 10.6624 10.6624 15.0640 15.0640 k = 0.1000 0.1000-0.0000 ( 1867 PWs) bands (ev): -20.2684 -20.2684 -8.6164 -8.6164 -4.7457 -4.7457 -3.8931 -3.8931 -3.8293 -3.8293 3.6165 3.6165 3.8446 3.8446 3.9630 3.9630 10.3147 10.3147 10.3930 10.3930 10.5830 10.5830 15.1181 15.1181 k = 0.0917 0.0917-0.0000 ( 1859 PWs) bands (ev): -20.2704 -20.2704 -8.6151 -8.6151 -4.7438 -4.7438 -3.8870 -3.8870 -3.8324 -3.8324 3.6584 3.6584 3.8639 3.8639 3.9705 3.9705 10.2401 10.2401 10.3466 10.3466 10.5093 10.5093 15.1695 15.1695 k = 0.0833 0.0833-0.0000 ( 1859 PWs) bands (ev): -20.2722 -20.2722 -8.6138 -8.6138 -4.7423 -4.7423 -3.8813 -3.8813 -3.8355 -3.8355 3.6972 3.6972 3.8831 3.8831 3.9780 3.9780 10.1679 10.1679 10.3052 10.3052 10.4413 10.4413 15.2180 15.2180 k = 0.0750 0.0750-0.0000 ( 1861 PWs) bands (ev): -20.2739 -20.2739 -8.6124 -8.6124 -4.7411 -4.7411 -3.8761 -3.8761 -3.8384 -3.8384 3.7325 3.7325 3.9023 3.9023 3.9854 3.9854 10.0995 10.0995 10.2679 10.2679 10.3792 10.3792 15.2630 15.2630 k = 0.0667 0.0667-0.0000 ( 1869 PWs) bands (ev): -20.2754 -20.2754 -8.6112 -8.6112 -4.7402 -4.7402 -3.8714 -3.8714 -3.8412 -3.8412 3.7634 3.7634 3.9216 3.9216 3.9926 3.9926 10.0361 10.0361 10.2346 10.2346 10.3232 10.3232 15.3043 15.3043 k = 0.0583 0.0583-0.0000 ( 1865 PWs) bands (ev): -20.2768 -20.2768 -8.6099 -8.6099 -4.7395 -4.7395 -3.8672 -3.8672 -3.8438 -3.8438 3.7897 3.7897 3.9408 3.9408 3.9993 3.9993 9.9784 9.9784 10.2052 10.2052 10.2734 10.2734 15.3416 15.3416 k = 0.0500 0.0500-0.0000 ( 1865 PWs) bands (ev): -20.2779 -20.2779 -8.6088 -8.6088 -4.7390 -4.7390 -3.8635 -3.8635 -3.8461 -3.8461 3.8113 3.8113 3.9596 3.9596 4.0056 4.0056 9.9271 9.9271 10.1796 10.1796 10.2300 10.2300 15.3743 15.3743 k = 0.0417 0.0417-0.0000 ( 1861 PWs) bands (ev): -20.2789 -20.2789 -8.6078 -8.6078 -4.7386 -4.7386 -3.8604 -3.8604 -3.8482 -3.8482 3.8284 3.8284 3.9775 3.9775 4.0112 4.0112 9.8826 9.8826 10.1579 10.1579 10.1931 10.1931 15.4023 15.4023 k = 0.0333 0.0333-0.0000 ( 1855 PWs) bands (ev): -20.2798 -20.2798 -8.6069 -8.6069 -4.7383 -4.7383 -3.8577 -3.8577 -3.8499 -3.8499 3.8415 3.8415 3.9934 3.9934 4.0160 4.0160 9.8456 9.8456 10.1401 10.1401 10.1627 10.1627 15.4249 15.4249 k = 0.0250 0.0250-0.0000 ( 1857 PWs) bands (ev): -20.2804 -20.2804 -8.6063 -8.6063 -4.7381 -4.7381 -3.8557 -3.8557 -3.8512 -3.8512 3.8512 3.8512 4.0067 4.0067 4.0199 4.0199 9.8163 9.8163 10.1262 10.1262 10.1390 10.1390 15.4420 15.4420 k = 0.0167 0.0167-0.0000 ( 1861 PWs) bands (ev): -20.2809 -20.2809 -8.6058 -8.6058 -4.7380 -4.7380 -3.8542 -3.8542 -3.8522 -3.8522 3.8577 3.8577 4.0167 4.0167 4.0227 4.0227 9.7952 9.7952 10.1163 10.1163 10.1220 10.1220 15.4534 15.4534 k = 0.0083 0.0083-0.0000 ( 1863 PWs) bands (ev): -20.2811 -20.2811 -8.6054 -8.6054 -4.7379 -4.7379 -3.8533 -3.8533 -3.8528 -3.8528 3.8615 3.8615 4.0229 4.0229 4.0244 4.0244 9.7824 9.7824 10.1103 10.1103 10.1117 10.1117 15.4600 15.4620 k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -20.2812 -20.2812 -8.6053 -8.6053 -4.7379 -4.7379 -3.8530 -3.8530 -3.8530 -3.8530 3.8628 3.8628 4.0250 4.0250 4.0250 4.0250 9.7781 9.7781 10.1083 10.1083 10.1083 10.1083 15.4617 15.4617 k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -20.2812 -20.2812 -8.6053 -8.6053 -4.7379 -4.7379 -3.8530 -3.8530 -3.8530 -3.8530 3.8628 3.8628 4.0250 4.0250 4.0250 4.0250 9.7781 9.7781 10.1083 10.1083 10.1083 10.1083 15.4617 15.4617 k = 0.0068 0.0068 0.0068 ( 1863 PWs) bands (ev): -20.2811 -20.2811 -8.6055 -8.6055 -4.7379 -4.7379 -3.8534 -3.8534 -3.8528 -3.8528 3.8615 3.8615 4.0230 4.0230 4.0243 4.0243 9.7825 9.7825 10.1110 10.1110 10.1111 10.1111 15.4596 15.4596 k = 0.0137 0.0137 0.0137 ( 1857 PWs) bands (ev): -20.2809 -20.2809 -8.6058 -8.6058 -4.7380 -4.7380 -3.8543 -3.8543 -3.8522 -3.8522 3.8577 3.8577 4.0171 4.0171 4.0221 4.0221 9.7954 9.7954 10.1192 10.1192 10.1193 10.1193 15.4530 15.4530 k = 0.0205 0.0205 0.0205 ( 1857 PWs) bands (ev): -20.2804 -20.2804 -8.6063 -8.6063 -4.7381 -4.7381 -3.8558 -3.8558 -3.8511 -3.8511 3.8512 3.8512 4.0075 4.0075 4.0186 4.0186 9.8168 9.8168 10.1327 10.1327 10.1331 10.1331 15.4420 15.4420 k = 0.0274 0.0274 0.0274 ( 1857 PWs) bands (ev): -20.2797 -20.2797 -8.6069 -8.6069 -4.7383 -4.7383 -3.8580 -3.8580 -3.8497 -3.8497 3.8418 3.8418 3.9947 3.9947 4.0136 4.0136 9.8465 9.8465 10.1516 10.1516 10.1523 10.1523 15.4266 15.4266 k = 0.0342 0.0342 0.0342 ( 1860 PWs) bands (ev): -20.2789 -20.2789 -8.6078 -8.6078 -4.7386 -4.7386 -3.8607 -3.8607 -3.8479 -3.8479 3.8294 3.8294 3.9793 3.9793 4.0072 4.0072 9.8840 9.8840 10.1758 10.1758 10.1769 10.1769 15.4067 15.4067 k = 0.0411 0.0411 0.0411 ( 1860 PWs) bands (ev): -20.2779 -20.2779 -8.6088 -8.6088 -4.7391 -4.7391 -3.8641 -3.8641 -3.8458 -3.8458 3.8136 3.8136 3.9619 3.9619 3.9995 3.9995 9.9291 9.9291 10.2053 10.2053 10.2068 10.2068 15.3823 15.3823 k = 0.0479 0.0479 0.0479 ( 1866 PWs) bands (ev): -20.2767 -20.2767 -8.6098 -8.6098 -4.7397 -4.7397 -3.8680 -3.8680 -3.8434 -3.8434 3.7942 3.7942 3.9431 3.9431 3.9904 3.9904 9.9813 9.9813 10.2399 10.2399 10.2419 10.2419 15.3533 15.3533 k = 0.0548 0.0548 0.0548 ( 1866 PWs) bands (ev): -20.2753 -20.2753 -8.6110 -8.6110 -4.7405 -4.7405 -3.8725 -3.8725 -3.8408 -3.8408 3.7711 3.7711 3.9238 3.9238 3.9800 3.9800 10.0401 10.0401 10.2796 10.2796 10.2822 10.2822 15.3198 15.3198 k = 0.0616 0.0616 0.0616 ( 1863 PWs) bands (ev): -20.2738 -20.2738 -8.6121 -8.6121 -4.7416 -4.7416 -3.8775 -3.8775 -3.8381 -3.8381 3.7445 3.7445 3.9042 3.9042 3.9683 3.9683 10.1049 10.1049 10.3242 10.3242 10.3275 10.3275 15.2819 15.2819 k = 0.0685 0.0685 0.0685 ( 1863 PWs) bands (ev): -20.2721 -20.2721 -8.6133 -8.6133 -4.7430 -4.7430 -3.8831 -3.8831 -3.8353 -3.8353 3.7147 3.7147 3.8845 3.8845 3.9554 3.9554 10.1754 10.1754 10.3737 10.3737 10.3778 10.3778 15.2395 15.2395 k = 0.0753 0.0753 0.0753 ( 1869 PWs) bands (ev): -20.2702 -20.2702 -8.6143 -8.6143 -4.7447 -4.7447 -3.8892 -3.8892 -3.8325 -3.8325 3.6822 3.6822 3.8649 3.8649 3.9413 3.9413 10.2508 10.2508 10.4279 10.4279 10.4328 10.4328 15.1930 15.1930 k = 0.0822 0.0822 0.0822 ( 1869 PWs) bands (ev): -20.2682 -20.2682 -8.6153 -8.6153 -4.7468 -4.7468 -3.8958 -3.8958 -3.8298 -3.8298 3.6477 3.6477 3.8452 3.8452 3.9261 3.9261 10.3308 10.3308 10.4867 10.4867 10.4925 10.4925 15.1425 15.1425 k = 0.0890 0.0890 0.0890 ( 1863 PWs) bands (ev): -20.2660 -20.2660 -8.6161 -8.6161 -4.7493 -4.7493 -3.9028 -3.9028 -3.8274 -3.8274 3.6118 3.6118 3.8253 3.8253 3.9098 3.9098 10.4147 10.4147 10.5499 10.5499 10.5567 10.5567 15.0884 15.0884 k = 0.0959 0.0959 0.0959 ( 1857 PWs) bands (ev): -20.2636 -20.2636 -8.6167 -8.6167 -4.7522 -4.7522 -3.9103 -3.9103 -3.8253 -3.8253 3.5754 3.5754 3.8050 3.8050 3.8924 3.8924 10.5022 10.5022 10.6174 10.6174 10.6253 10.6253 15.0310 15.0310 k = 0.1027 0.1027 0.1027 ( 1857 PWs) bands (ev): -20.2611 -20.2611 -8.6170 -8.6170 -4.7556 -4.7556 -3.9183 -3.9183 -3.8236 -3.8236 3.5388 3.5388 3.7843 3.7843 3.8739 3.8739 10.5927 10.5927 10.6890 10.6890 10.6980 10.6980 14.9707 14.9707 k = 0.1096 0.1096 0.1096 ( 1863 PWs) bands (ev): -20.2585 -20.2585 -8.6170 -8.6170 -4.7595 -4.7595 -3.9266 -3.9266 -3.8225 -3.8225 3.5028 3.5028 3.7631 3.7631 3.8545 3.8545 10.6859 10.6859 10.7645 10.7645 10.7746 10.7746 14.9080 14.9081 k = 0.1164 0.1164 0.1164 ( 1863 PWs) bands (ev): -20.2557 -20.2557 -8.6166 -8.6166 -4.7639 -4.7639 -3.9354 -3.9354 -3.8221 -3.8221 3.4677 3.4677 3.7413 3.7413 3.8341 3.8341 10.7813 10.7813 10.8438 10.8438 10.8551 10.8551 14.8434 14.8434 k = 0.1233 0.1233 0.1233 ( 1857 PWs) bands (ev): -20.2529 -20.2529 -8.6158 -8.6158 -4.7688 -4.7688 -3.9444 -3.9444 -3.8224 -3.8224 3.4341 3.4341 3.7189 3.7189 3.8129 3.8129 10.8785 10.8785 10.9267 10.9267 10.9392 10.9392 14.7775 14.7776 k = 0.1301 0.1301 0.1301 ( 1863 PWs) bands (ev): -20.2499 -20.2499 -8.6146 -8.6146 -4.7742 -4.7742 -3.9538 -3.9538 -3.8236 -3.8236 3.4022 3.4022 3.6959 3.6959 3.7907 3.7907 10.9771 10.9771 11.0130 11.0130 11.0267 11.0267 14.7106 14.7106 k = 0.1370 0.1370 0.1370 ( 1875 PWs) bands (ev): -20.2467 -20.2467 -8.6128 -8.6128 -4.7802 -4.7802 -3.9635 -3.9635 -3.8258 -3.8258 3.3723 3.3723 3.6722 3.6722 3.7677 3.7677 11.0768 11.0768 11.1027 11.1027 11.1173 11.1173 14.6435 14.6435 k = 0.1438 0.1438 0.1438 ( 1869 PWs) bands (ev): -20.2435 -20.2435 -8.6105 -8.6105 -4.7867 -4.7867 -3.9735 -3.9735 -3.8291 -3.8291 3.3448 3.3448 3.6480 3.6480 3.7439 3.7439 11.1769 11.1769 11.1959 11.1959 11.2109 11.2109 14.5765 14.5768 k = 0.1507 0.1507 0.1507 ( 1869 PWs) bands (ev): -20.2402 -20.2402 -8.6077 -8.6077 -4.7936 -4.7936 -3.9837 -3.9837 -3.8335 -3.8335 3.3198 3.3198 3.6232 3.6232 3.7193 3.7193 11.2768 11.2768 11.2928 11.2928 11.3072 11.3072 14.5102 14.5104 k = 0.1575 0.1575 0.1575 ( 1869 PWs) bands (ev): -20.2368 -20.2368 -8.6042 -8.6042 -4.8011 -4.8011 -3.9941 -3.9941 -3.8391 -3.8391 3.2974 3.2974 3.5977 3.5977 3.6940 3.6940 11.3765 11.3765 11.3929 11.3929 11.4059 11.4059 14.4455 14.4462 k = 0.1644 0.1644 0.1644 ( 1881 PWs) bands (ev): -20.2333 -20.2333 -8.6002 -8.6002 -4.8091 -4.8091 -4.0047 -4.0047 -3.8460 -3.8460 3.2777 3.2777 3.5717 3.5717 3.6680 3.6680 11.4765 11.4765 11.4953 11.4953 11.5067 11.5067 14.3818 14.3821 k = 0.1712 0.1712 0.1712 ( 1881 PWs) bands (ev): -20.2297 -20.2297 -8.5955 -8.5955 -4.8175 -4.8175 -4.0154 -4.0154 -3.8542 -3.8542 3.2607 3.2607 3.5452 3.5452 3.6413 3.6413 11.5773 11.5773 11.5989 11.5989 11.6094 11.6094 14.3203 14.3203 k = 0.1781 0.1781 0.1781 ( 1875 PWs) bands (ev): -20.2260 -20.2260 -8.5901 -8.5901 -4.8264 -4.8264 -4.0263 -4.0263 -3.8636 -3.8636 3.2465 3.2465 3.5182 3.5182 3.6139 3.6139 11.6791 11.6791 11.7033 11.7033 11.7137 11.7137 14.2607 14.2611 k = 0.1849 0.1849 0.1849 ( 1875 PWs) bands (ev): -20.2223 -20.2223 -8.5840 -8.5840 -4.8357 -4.8357 -4.0372 -4.0372 -3.8743 -3.8743 3.2348 3.2348 3.4907 3.4907 3.5859 3.5859 11.7816 11.7816 11.8083 11.8083 11.8192 11.8192 14.2042 14.2050 k = 0.1918 0.1918 0.1918 ( 1875 PWs) bands (ev): -20.2186 -20.2186 -8.5773 -8.5773 -4.8454 -4.8454 -4.0483 -4.0483 -3.8863 -3.8863 3.2256 3.2256 3.4628 3.4628 3.5573 3.5573 11.8846 11.8846 11.9136 11.9136 11.9254 11.9254 14.1514 14.1532 k = 0.1986 0.1986 0.1986 ( 1875 PWs) bands (ev): -20.2147 -20.2147 -8.5699 -8.5699 -4.8555 -4.8555 -4.0593 -4.0593 -3.8995 -3.8995 3.2187 3.2187 3.4345 3.4345 3.5281 3.5281 11.9877 11.9877 12.0191 12.0191 12.0321 12.0321 14.1020 14.1020 k = 0.2055 0.2055 0.2055 ( 1881 PWs) bands (ev): -20.2109 -20.2109 -8.5618 -8.5618 -4.8659 -4.8659 -4.0704 -4.0704 -3.9138 -3.9138 3.2138 3.2138 3.4060 3.4060 3.4984 3.4984 12.0905 12.0905 12.1246 12.1246 12.1388 12.1388 14.0570 14.0571 k = 0.2123 0.2123 0.2123 ( 1875 PWs) bands (ev): -20.2070 -20.2070 -8.5530 -8.5530 -4.8767 -4.8767 -4.0814 -4.0814 -3.9292 -3.9292 3.2104 3.2104 3.3774 3.3774 3.4682 3.4682 12.1927 12.1927 12.2300 12.2300 12.2448 12.2448 14.0166 14.0167 k = 0.2192 0.2192 0.2192 ( 1875 PWs) bands (ev): -20.2031 -20.2031 -8.5436 -8.5436 -4.8878 -4.8878 -4.0925 -4.0925 -3.9455 -3.9455 3.2083 3.2083 3.3488 3.3488 3.4375 3.4375 12.2936 12.2936 12.3352 12.3352 12.3498 12.3498 13.9745 13.9745 k = 0.2260 0.2260 0.2260 ( 1875 PWs) bands (ev): -20.1992 -20.1992 -8.5336 -8.5336 -4.8991 -4.8991 -4.1034 -4.1034 -3.9627 -3.9627 3.2065 3.2065 3.3208 3.3208 3.4064 3.4064 12.3929 12.3929 12.4399 12.4399 12.4529 12.4529 13.8221 13.8221 k = 0.2329 0.2329 0.2329 ( 1869 PWs) bands (ev): -20.1952 -20.1952 -8.5229 -8.5229 -4.9106 -4.9106 -4.1143 -4.1143 -3.9806 -3.9806 3.2040 3.2040 3.2942 3.2942 3.3749 3.3749 12.4896 12.4896 12.5442 12.5442 12.5535 12.5535 13.6647 13.6647 k = 0.2397 0.2397 0.2397 ( 1869 PWs) bands (ev): -20.1913 -20.1913 -8.5118 -8.5118 -4.9223 -4.9223 -4.1250 -4.1250 -3.9991 -3.9991 3.1984 3.1984 3.2709 3.2709 3.3430 3.3430 12.5830 12.5830 12.6479 12.6479 12.6506 12.6506 13.5151 13.5151 k = 0.2466 0.2466 0.2466 ( 1875 PWs) bands (ev): -20.1874 -20.1874 -8.5000 -8.5000 -4.9342 -4.9342 -4.1356 -4.1356 -4.0181 -4.0181 3.1863 3.1863 3.2542 3.2542 3.3109 3.3109 12.6720 12.6720 12.7435 12.7435 12.7513 12.7513 13.3741 13.3741 k = 0.2534 0.2534 0.2534 ( 1875 PWs) bands (ev): -20.1834 -20.1834 -8.4878 -8.4878 -4.9462 -4.9462 -4.1461 -4.1461 -4.0373 -4.0373 3.1661 3.1661 3.2452 3.2452 3.2784 3.2784 12.7556 12.7556 12.8311 12.8311 12.8539 12.8539 13.2425 13.2425 k = 0.2603 0.2603 0.2603 ( 1860 PWs) bands (ev): -20.1795 -20.1795 -8.4752 -8.4752 -4.9583 -4.9583 -4.1564 -4.1564 -4.0568 -4.0568 3.1404 3.1404 3.2409 3.2409 3.2458 3.2458 12.8328 12.8328 12.9125 12.9125 12.9545 12.9545 13.1225 13.1225 k = 0.2671 0.2671 0.2671 ( 1860 PWs) bands (ev): -20.1757 -20.1757 -8.4622 -8.4622 -4.9704 -4.9704 -4.1665 -4.1665 -4.0763 -4.0763 3.1119 3.1119 3.2130 3.2130 3.2384 3.2384 12.9016 12.9016 12.9868 12.9868 12.9963 12.9963 13.0724 13.0724 k = 0.2740 0.2740 0.2740 ( 1866 PWs) bands (ev): -20.1718 -20.1718 -8.4488 -8.4488 -4.9825 -4.9825 -4.1764 -4.1764 -4.0957 -4.0957 3.0820 3.0820 3.1801 3.1801 3.2359 3.2359 12.8944 12.8944 12.9725 12.9725 13.0537 13.0537 13.1668 13.1668 k = 0.2808 0.2808 0.2808 ( 1854 PWs) bands (ev): -20.1680 -20.1680 -8.4352 -8.4352 -4.9946 -4.9946 -4.1861 -4.1861 -4.1149 -4.1149 3.0514 3.0514 3.1472 3.1472 3.2324 3.2324 12.8061 12.8061 13.0264 13.0264 13.1130 13.1130 13.2677 13.2677 k = 0.2877 0.2877 0.2877 ( 1857 PWs) bands (ev): -20.1642 -20.1642 -8.4214 -8.4214 -5.0066 -5.0066 -4.1955 -4.1955 -4.1337 -4.1337 3.0205 3.0205 3.1143 3.1143 3.2272 3.2272 12.7258 12.7258 13.0761 13.0761 13.1653 13.1653 13.3688 13.3688 k = 0.2945 0.2945 0.2945 ( 1857 PWs) bands (ev): -20.1605 -20.1605 -8.4074 -8.4074 -5.0184 -5.0184 -4.2047 -4.2047 -4.1520 -4.1520 2.9894 2.9894 3.0815 3.0815 3.2201 3.2201 12.6561 12.6561 13.1204 13.1204 13.2115 13.2115 13.4693 13.4693 k = 0.3014 0.3014 0.3014 ( 1857 PWs) bands (ev): -20.1569 -20.1569 -8.3934 -8.3934 -5.0300 -5.0300 -4.2137 -4.2137 -4.1698 -4.1698 2.9583 2.9583 3.0488 3.0488 3.2105 3.2105 12.5976 12.5976 13.1603 13.1603 13.2528 13.2528 13.5691 13.5691 k = 0.3082 0.3082 0.3082 ( 1857 PWs) bands (ev): -20.1533 -20.1533 -8.3793 -8.3793 -5.0413 -5.0413 -4.2224 -4.2224 -4.1869 -4.1869 2.9274 2.9274 3.0163 3.0163 3.1983 3.1983 12.5505 12.5505 13.1969 13.1969 13.2905 13.2905 13.6679 13.6679 k = 0.3151 0.3151 0.3151 ( 1857 PWs) bands (ev): -20.1498 -20.1498 -8.3653 -8.3653 -5.0524 -5.0524 -4.2307 -4.2307 -4.2033 -4.2033 2.8966 2.8966 2.9841 2.9841 3.1834 3.1834 12.5149 12.5149 13.2314 13.2314 13.3259 13.3259 13.7656 13.7656 k = 0.3219 0.3219 0.3219 ( 1860 PWs) bands (ev): -20.1464 -20.1464 -8.3514 -8.3514 -5.0631 -5.0631 -4.2388 -4.2388 -4.2188 -4.2188 2.8661 2.8661 2.9523 2.9523 3.1655 3.1655 12.4907 12.4907 13.2645 13.2645 13.3600 13.3600 13.8618 13.8618 k = 0.3288 0.3288 0.3288 ( 1848 PWs) bands (ev): -20.1430 -20.1430 -8.3377 -8.3377 -5.0734 -5.0734 -4.2467 -4.2467 -4.2334 -4.2334 2.8361 2.8361 2.9209 2.9209 3.1448 3.1448 12.4780 12.4780 13.2973 13.2973 13.3937 13.3937 13.9563 13.9563 k = 0.3356 0.3356 0.3356 ( 1842 PWs) bands (ev): -20.1397 -20.1397 -8.3242 -8.3242 -5.0832 -5.0832 -4.2542 -4.2542 -4.2470 -4.2470 2.8064 2.8064 2.8900 2.8900 3.1212 3.1212 12.4766 12.4766 13.3302 13.3302 13.4277 13.4277 14.0488 14.0488 k = 0.3425 0.3425 0.3425 ( 1854 PWs) bands (ev): -20.1366 -20.1366 -8.3111 -8.3111 -5.0926 -5.0926 -4.2614 -4.2614 -4.2597 -4.2597 2.7772 2.7772 2.8597 2.8597 3.0948 3.0948 12.4862 12.4862 13.3638 13.3638 13.4625 13.4625 14.1391 14.1391 k = 0.3493 0.3493 0.3493 ( 1854 PWs) bands (ev): -20.1335 -20.1335 -8.2983 -8.2983 -5.1015 -5.1015 -4.2714 -4.2714 -4.2682 -4.2682 2.7487 2.7487 2.8300 2.8300 3.0659 3.0659 12.5066 12.5066 13.3984 13.3984 13.4984 13.4984 14.2267 14.2267 k = 0.3562 0.3562 0.3562 ( 1857 PWs) bands (ev): -20.1305 -20.1305 -8.2859 -8.2859 -5.1099 -5.1099 -4.2821 -4.2821 -4.2748 -4.2748 2.7208 2.7208 2.8010 2.8010 3.0345 3.0345 12.5375 12.5375 13.4343 13.4343 13.5356 13.5356 14.3112 14.3112 k = 0.3630 0.3630 0.3630 ( 1860 PWs) bands (ev): -20.1276 -20.1276 -8.2740 -8.2740 -5.1176 -5.1176 -4.2918 -4.2918 -4.2811 -4.2811 2.6936 2.6936 2.7729 2.7729 3.0011 3.0011 12.5783 12.5783 13.4717 13.4717 13.5745 13.5745 14.3922 14.3922 k = 0.3699 0.3699 0.3699 ( 1860 PWs) bands (ev): -20.1249 -20.1249 -8.2626 -8.2626 -5.1248 -5.1248 -4.3004 -4.3004 -4.2870 -4.2870 2.6672 2.6672 2.7455 2.7455 2.9658 2.9658 12.6288 12.6288 13.5106 13.5106 13.6150 13.6150 14.4691 14.4691 k = 0.3767 0.3767 0.3767 ( 1860 PWs) bands (ev): -20.1222 -20.1222 -8.2517 -8.2517 -5.1315 -5.1315 -4.3081 -4.3081 -4.2926 -4.2926 2.6416 2.6416 2.7191 2.7191 2.9291 2.9291 12.6883 12.6883 13.5511 13.5511 13.6571 13.6571 14.5412 14.5412 k = 0.3836 0.3836 0.3836 ( 1854 PWs) bands (ev): -20.1197 -20.1197 -8.2414 -8.2414 -5.1375 -5.1375 -4.3148 -4.3148 -4.2979 -4.2979 2.6169 2.6169 2.6937 2.6937 2.8913 2.8913 12.7563 12.7563 13.5932 13.5932 13.7009 13.7009 14.6075 14.6075 k = 0.3904 0.3904 0.3904 ( 1854 PWs) bands (ev): -20.1173 -20.1173 -8.2317 -8.2317 -5.1430 -5.1430 -4.3205 -4.3205 -4.3029 -4.3029 2.5932 2.5932 2.6694 2.6694 2.8529 2.8529 12.8321 12.8321 13.6369 13.6369 13.7463 13.7463 14.6662 14.6662 k = 0.3973 0.3973 0.3973 ( 1854 PWs) bands (ev): -20.1150 -20.1150 -8.2226 -8.2226 -5.1479 -5.1479 -4.3254 -4.3254 -4.3076 -4.3076 2.5704 2.5704 2.6462 2.6462 2.8142 2.8142 12.9151 12.9151 13.6821 13.6821 13.7932 13.7932 14.7133 14.7133 k = 0.4041 0.4041 0.4041 ( 1860 PWs) bands (ev): -20.1129 -20.1129 -8.2141 -8.2141 -5.1523 -5.1523 -4.3295 -4.3295 -4.3119 -4.3119 2.5487 2.5487 2.6242 2.6242 2.7757 2.7757 13.0045 13.0045 13.7286 13.7286 13.8415 13.8415 14.7435 14.7435 k = 0.4110 0.4110 0.4110 ( 1859 PWs) bands (ev): -20.1109 -20.1109 -8.2063 -8.2063 -5.1561 -5.1561 -4.3329 -4.3329 -4.3159 -4.3159 2.5280 2.5280 2.6034 2.6034 2.7379 2.7379 13.0997 13.0997 13.7764 13.7764 13.8911 13.8911 14.7590 14.7590 k = 0.4178 0.4178 0.4178 ( 1868 PWs) bands (ev): -20.1090 -20.1090 -8.1991 -8.1991 -5.1595 -5.1595 -4.3355 -4.3355 -4.3197 -4.3197 2.5084 2.5084 2.5839 2.5839 2.7011 2.7011 13.1997 13.1997 13.8253 13.8253 13.9417 13.9417 14.7655 14.7655 k = 0.4247 0.4247 0.4247 ( 1868 PWs) bands (ev): -20.1073 -20.1073 -8.1925 -8.1925 -5.1625 -5.1625 -4.3375 -4.3375 -4.3231 -4.3231 2.4898 2.4898 2.5658 2.5658 2.6659 2.6659 13.3037 13.3037 13.8751 13.8751 13.9932 13.9932 14.7657 14.7657 k = 0.4315 0.4315 0.4315 ( 1868 PWs) bands (ev): -20.1057 -20.1057 -8.1866 -8.1866 -5.1650 -5.1650 -4.3391 -4.3391 -4.3262 -4.3262 2.4725 2.4725 2.5491 2.5491 2.6326 2.6326 13.4107 13.4107 13.9258 13.9258 14.0453 14.0453 14.7606 14.7606 k = 0.4384 0.4384 0.4384 ( 1874 PWs) bands (ev): -20.1042 -20.1042 -8.1812 -8.1812 -5.1671 -5.1671 -4.3401 -4.3401 -4.3290 -4.3290 2.4562 2.4562 2.5339 2.5339 2.6017 2.6017 13.5196 13.5196 13.9772 13.9772 14.0979 14.0979 14.7508 14.7508 k = 0.4452 0.4452 0.4452 ( 1880 PWs) bands (ev): -20.1029 -20.1029 -8.1765 -8.1765 -5.1689 -5.1689 -4.3408 -4.3408 -4.3315 -4.3315 2.4410 2.4410 2.5201 2.5201 2.5735 2.5735 13.6293 13.6293 14.0291 14.0291 14.1508 14.1508 14.7370 14.7370 k = 0.4521 0.4521 0.4521 ( 1880 PWs) bands (ev): -20.1018 -20.1018 -8.1724 -8.1724 -5.1704 -5.1704 -4.3411 -4.3411 -4.3337 -4.3337 2.4270 2.4270 2.5078 2.5078 2.5483 2.5483 13.7383 13.7383 14.0817 14.0817 14.2035 14.2035 14.7196 14.7196 k = 0.4589 0.4589 0.4589 ( 1874 PWs) bands (ev): -20.1008 -20.1008 -8.1688 -8.1688 -5.1717 -5.1717 -4.3413 -4.3413 -4.3356 -4.3356 2.4143 2.4143 2.4972 2.4972 2.5265 2.5265 13.8445 13.8445 14.1351 14.1351 14.2559 14.2559 14.6992 14.6992 k = 0.4658 0.4658 0.4658 ( 1868 PWs) bands (ev): -20.0999 -20.0999 -8.1659 -8.1659 -5.1726 -5.1726 -4.3413 -4.3413 -4.3372 -4.3372 2.4030 2.4030 2.4881 2.4881 2.5081 2.5081 13.9453 13.9453 14.1904 14.1904 14.3075 14.3075 14.6766 14.6766 k = 0.4726 0.4726 0.4726 ( 1862 PWs) bands (ev): -20.0992 -20.0992 -8.1635 -8.1635 -5.1734 -5.1734 -4.3412 -4.3412 -4.3385 -4.3385 2.3932 2.3932 2.4806 2.4806 2.4932 2.4932 14.0367 14.0367 14.2491 14.2491 14.3580 14.3580 14.6528 14.6528 k = 0.4795 0.4795 0.4795 ( 1856 PWs) bands (ev): -20.0987 -20.0987 -8.1616 -8.1616 -5.1740 -5.1740 -4.3410 -4.3410 -4.3395 -4.3395 2.3852 2.3852 2.4748 2.4748 2.4817 2.4817 14.1132 14.1132 14.3137 14.3137 14.4067 14.4067 14.6294 14.6294 k = 0.4863 0.4863 0.4863 ( 1856 PWs) bands (ev): -20.0983 -20.0983 -8.1603 -8.1603 -5.1744 -5.1744 -4.3409 -4.3409 -4.3402 -4.3402 2.3793 2.3793 2.4706 2.4706 2.4737 2.4737 14.1699 14.1699 14.3851 14.3851 14.4523 14.4523 14.6083 14.6083 k = 0.4932 0.4932 0.4932 ( 1856 PWs) bands (ev): -20.0981 -20.0981 -8.1595 -8.1595 -5.1746 -5.1746 -4.3408 -4.3408 -4.3406 -4.3406 2.3756 2.3756 2.4681 2.4681 2.4689 2.4689 14.2045 14.2045 14.4590 14.4590 14.4913 14.4913 14.5905 14.5905 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -20.0980 -20.0980 -8.1592 -8.1592 -5.1747 -5.1747 -4.3408 -4.3408 -4.3408 -4.3408 2.3744 2.3744 2.4673 2.4673 2.4673 2.4673 14.2161 14.2161 14.5100 14.5100 14.5100 14.5100 14.5681 14.5681 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -20.0980 -20.0980 -8.1592 -8.1592 -5.1747 -5.1747 -4.3408 -4.3408 -4.3408 -4.3408 2.3744 2.3744 2.4673 2.4673 2.4673 2.4673 14.2161 14.2161 14.5100 14.5100 14.5100 14.5100 14.5681 14.5681 k = 0.4917 0.5000 0.4917 ( 1856 PWs) bands (ev): -20.0981 -20.0981 -8.1595 -8.1595 -5.1746 -5.1746 -4.3410 -4.3410 -4.3405 -4.3405 2.3756 2.3756 2.4681 2.4681 2.4688 2.4688 14.2047 14.2047 14.4595 14.4595 14.4919 14.4919 14.5867 14.5867 k = 0.4833 0.5000 0.4833 ( 1856 PWs) bands (ev): -20.0983 -20.0983 -8.1602 -8.1602 -5.1744 -5.1744 -4.3414 -4.3414 -4.3397 -4.3397 2.3792 2.3792 2.4706 2.4706 2.4735 2.4735 14.1717 14.1717 14.3827 14.3827 14.4593 14.4593 14.5876 14.5876 k = 0.4750 0.5000 0.4750 ( 1856 PWs) bands (ev): -20.0987 -20.0987 -8.1615 -8.1615 -5.1740 -5.1740 -4.3422 -4.3422 -4.3383 -4.3383 2.3851 2.3851 2.4748 2.4748 2.4814 2.4814 14.1204 14.1204 14.3007 14.3007 14.4259 14.4259 14.5840 14.5840 k = 0.4667 0.5000 0.4667 ( 1864 PWs) bands (ev): -20.0992 -20.0992 -8.1634 -8.1634 -5.1735 -5.1735 -4.3433 -4.3433 -4.3364 -4.3364 2.3931 2.3931 2.4806 2.4806 2.4926 2.4926 14.0551 14.0551 14.2162 14.2162 14.3924 14.3924 14.5783 14.5783 k = 0.4583 0.5000 0.4583 ( 1872 PWs) bands (ev): -20.0999 -20.0999 -8.1657 -8.1657 -5.1727 -5.1727 -4.3446 -4.3446 -4.3339 -4.3339 2.4029 2.4029 2.4881 2.4881 2.5072 2.5072 13.9792 13.9792 14.1301 14.1301 14.3575 14.3575 14.5709 14.5709 k = 0.4500 0.5000 0.4500 ( 1872 PWs) bands (ev): -20.1007 -20.1007 -8.1686 -8.1686 -5.1719 -5.1719 -4.3461 -4.3461 -4.3308 -4.3308 2.4143 2.4143 2.4971 2.4971 2.5252 2.5252 13.8956 13.8956 14.0433 14.0433 14.3198 14.3198 14.5618 14.5618 k = 0.4417 0.5000 0.4417 ( 1872 PWs) bands (ev): -20.1017 -20.1017 -8.1721 -8.1721 -5.1708 -5.1708 -4.3478 -4.3478 -4.3272 -4.3272 2.4271 2.4271 2.5076 2.5076 2.5469 2.5469 13.8062 13.8062 13.9563 13.9563 14.2787 14.2787 14.5511 14.5511 k = 0.4333 0.5000 0.4333 ( 1872 PWs) bands (ev): -20.1029 -20.1029 -8.1760 -8.1760 -5.1696 -5.1696 -4.3495 -4.3495 -4.3230 -4.3230 2.4410 2.4410 2.5195 2.5195 2.5720 2.5720 13.7124 13.7124 13.8695 13.8695 14.2340 14.2340 14.5390 14.5390 k = 0.4250 0.5000 0.4250 ( 1872 PWs) bands (ev): -20.1041 -20.1041 -8.1806 -8.1806 -5.1681 -5.1681 -4.3513 -4.3513 -4.3182 -4.3182 2.4561 2.4561 2.5328 2.5328 2.6005 2.6005 13.6157 13.6157 13.7829 13.7829 14.1857 14.1857 14.5253 14.5253 k = 0.4167 0.5000 0.4167 ( 1864 PWs) bands (ev): -20.1055 -20.1055 -8.1857 -8.1857 -5.1664 -5.1664 -4.3530 -4.3530 -4.3128 -4.3128 2.4721 2.4721 2.5474 2.5474 2.6323 2.6323 13.5173 13.5173 13.6969 13.6969 14.1340 14.1340 14.5104 14.5104 k = 0.4083 0.5000 0.4083 ( 1864 PWs) bands (ev): -20.1071 -20.1071 -8.1913 -8.1913 -5.1644 -5.1644 -4.3545 -4.3545 -4.3069 -4.3069 2.4891 2.4891 2.5631 2.5631 2.6670 2.6670 13.4180 13.4180 13.6116 13.6116 14.0790 14.0790 14.4941 14.4941 k = 0.4000 0.5000 0.4000 ( 1852 PWs) bands (ev): -20.1087 -20.1087 -8.1975 -8.1975 -5.1622 -5.1622 -4.3558 -4.3558 -4.3003 -4.3003 2.5070 2.5070 2.5798 2.5798 2.7045 2.7045 13.3189 13.3189 13.5272 13.5272 14.0212 14.0212 14.4766 14.4766 k = 0.3917 0.5000 0.3917 ( 1844 PWs) bands (ev): -20.1105 -20.1105 -8.2043 -8.2043 -5.1597 -5.1597 -4.3569 -4.3569 -4.2932 -4.2932 2.5256 2.5256 2.5973 2.5973 2.7445 2.7445 13.2206 13.2206 13.4440 13.4440 13.9607 13.9607 14.4579 14.4579 k = 0.3833 0.5000 0.3833 ( 1846 PWs) bands (ev): -20.1125 -20.1125 -8.2117 -8.2117 -5.1569 -5.1569 -4.3576 -4.3576 -4.2854 -4.2854 2.5450 2.5450 2.6156 2.6156 2.7868 2.7868 13.1240 13.1240 13.3622 13.3622 13.8980 13.8980 14.4383 14.4383 k = 0.3750 0.5000 0.3750 ( 1846 PWs) bands (ev): -20.1145 -20.1145 -8.2196 -8.2196 -5.1537 -5.1537 -4.3578 -4.3578 -4.2771 -4.2771 2.5650 2.5650 2.6346 2.6346 2.8309 2.8309 13.0297 13.0297 13.2822 13.2822 13.8334 13.8334 14.4176 14.4176 k = 0.3667 0.5000 0.3667 ( 1854 PWs) bands (ev): -20.1166 -20.1166 -8.2281 -8.2281 -5.1502 -5.1502 -4.3576 -4.3576 -4.2682 -4.2682 2.5854 2.5854 2.6542 2.6542 2.8767 2.8767 12.9383 12.9383 13.2042 13.2042 13.7671 13.7671 14.3961 14.3961 k = 0.3583 0.5000 0.3583 ( 1864 PWs) bands (ev): -20.1189 -20.1189 -8.2372 -8.2372 -5.1463 -5.1463 -4.3568 -4.3568 -4.2587 -4.2587 2.6060 2.6060 2.6743 2.6743 2.9238 2.9238 12.8503 12.8503 13.1285 13.1285 13.6995 13.6995 14.3738 14.3738 k = 0.3500 0.5000 0.3500 ( 1856 PWs) bands (ev): -20.1213 -20.1213 -8.2468 -8.2468 -5.1420 -5.1420 -4.3554 -4.3554 -4.2486 -4.2486 2.6265 2.6265 2.6952 2.6952 2.9720 2.9720 12.7662 12.7662 13.0556 13.0556 13.6307 13.6307 14.3509 14.3509 k = 0.3417 0.5000 0.3417 ( 1856 PWs) bands (ev): -20.1237 -20.1237 -8.2570 -8.2570 -5.1372 -5.1372 -4.3533 -4.3533 -4.2379 -4.2379 2.6465 2.6465 2.7168 2.7168 3.0209 3.0209 12.6866 12.6866 12.9857 12.9857 13.5612 13.5612 14.3274 14.3274 k = 0.3333 0.5000 0.3333 ( 1856 PWs) bands (ev): -20.1262 -20.1262 -8.2677 -8.2677 -5.1320 -5.1320 -4.3505 -4.3505 -4.2267 -4.2267 2.6654 2.6654 2.7395 2.7395 3.0702 3.0702 12.6119 12.6119 12.9192 12.9192 13.4911 13.4911 14.3035 14.3035 k = 0.3250 0.5000 0.3250 ( 1852 PWs) bands (ev): -20.1288 -20.1288 -8.2790 -8.2790 -5.1262 -5.1262 -4.3470 -4.3470 -4.2149 -4.2149 2.6827 2.6827 2.7634 2.7634 3.1196 3.1196 12.5425 12.5425 12.8563 12.8563 13.4206 13.4206 14.2791 14.2791 k = 0.3167 0.5000 0.3167 ( 1852 PWs) bands (ev): -20.1315 -20.1315 -8.2907 -8.2907 -5.1200 -5.1200 -4.3426 -4.3426 -4.2026 -4.2026 2.6982 2.6982 2.7886 2.7886 3.1689 3.1689 12.4787 12.4787 12.7975 12.7975 13.3500 13.3500 14.2545 14.2545 k = 0.3083 0.5000 0.3083 ( 1844 PWs) bands (ev): -20.1343 -20.1343 -8.3029 -8.3029 -5.1132 -5.1132 -4.3375 -4.3375 -4.1898 -4.1898 2.7115 2.7115 2.8153 2.8153 3.2176 3.2176 12.4209 12.4209 12.7429 12.7429 13.2794 13.2794 14.2298 14.2298 k = 0.3000 0.5000 0.3000 ( 1844 PWs) bands (ev): -20.1371 -20.1371 -8.3156 -8.3156 -5.1059 -5.1059 -4.3316 -4.3316 -4.1765 -4.1765 2.7224 2.7224 2.8433 2.8433 3.2656 3.2656 12.3694 12.3694 12.6929 12.6929 13.2091 13.2091 14.2050 14.2050 k = 0.2917 0.5000 0.2917 ( 1850 PWs) bands (ev): -20.1400 -20.1400 -8.3286 -8.3286 -5.0981 -5.0981 -4.3248 -4.3248 -4.1628 -4.1628 2.7309 2.7309 2.8725 2.8725 3.3125 3.3125 12.3245 12.3245 12.6477 12.6477 13.1391 13.1391 14.1802 14.1802 k = 0.2833 0.5000 0.2833 ( 1862 PWs) bands (ev): -20.1429 -20.1429 -8.3421 -8.3421 -5.0897 -5.0897 -4.3172 -4.3172 -4.1486 -4.1486 2.7367 2.7367 2.9028 2.9028 3.3581 3.3581 12.2862 12.2862 12.6075 12.6075 13.0697 13.0697 14.1555 14.1555 k = 0.2750 0.5000 0.2750 ( 1862 PWs) bands (ev): -20.1458 -20.1458 -8.3559 -8.3559 -5.0807 -5.0807 -4.3089 -4.3089 -4.1340 -4.1340 2.7400 2.7400 2.9340 2.9340 3.4022 3.4022 12.2549 12.2549 12.5727 12.5727 13.0010 13.0010 14.1311 14.1311 k = 0.2667 0.5000 0.2667 ( 1870 PWs) bands (ev): -20.1488 -20.1488 -8.3700 -8.3700 -5.0712 -5.0712 -4.2997 -4.2997 -4.1190 -4.1190 2.7406 2.7406 2.9659 2.9659 3.4444 3.4444 12.2306 12.2306 12.5434 12.5434 12.9332 12.9332 14.1070 14.1070 k = 0.2583 0.5000 0.2583 ( 1862 PWs) bands (ev): -20.1518 -20.1518 -8.3844 -8.3844 -5.0612 -5.0612 -4.2898 -4.2898 -4.1037 -4.1037 2.7386 2.7386 2.9986 2.9986 3.4846 3.4846 12.2133 12.2133 12.5197 12.5197 12.8663 12.8663 14.0833 14.0833 k = 0.2500 0.5000 0.2500 ( 1856 PWs) bands (ev): -20.1548 -20.1548 -8.3990 -8.3990 -5.0507 -5.0507 -4.2791 -4.2791 -4.0881 -4.0881 2.7339 2.7339 3.0318 3.0318 3.5226 3.5226 12.2031 12.2031 12.5017 12.5017 12.8005 12.8005 14.0602 14.0602 k = 0.2417 0.5000 0.2417 ( 1860 PWs) bands (ev): -20.1578 -20.1578 -8.4138 -8.4138 -5.0397 -5.0397 -4.2677 -4.2677 -4.0722 -4.0722 2.7265 2.7265 3.0654 3.0654 3.5583 3.5583 12.1999 12.1999 12.4896 12.4896 12.7359 12.7359 14.0376 14.0376 k = 0.2333 0.5000 0.2333 ( 1864 PWs) bands (ev): -20.1608 -20.1608 -8.4287 -8.4287 -5.0283 -5.0283 -4.2557 -4.2557 -4.0561 -4.0561 2.7166 2.7166 3.0993 3.0993 3.5914 3.5914 12.2035 12.2035 12.4833 12.4833 12.6726 12.6726 14.0156 14.0156 k = 0.2250 0.5000 0.2250 ( 1860 PWs) bands (ev): -20.1638 -20.1638 -8.4436 -8.4436 -5.0164 -5.0164 -4.2431 -4.2431 -4.0398 -4.0398 2.7041 2.7041 3.1335 3.1335 3.6220 3.6220 12.2137 12.2137 12.4828 12.4828 12.6108 12.6108 13.9945 13.9945 k = 0.2167 0.5000 0.2167 ( 1856 PWs) bands (ev): -20.1668 -20.1668 -8.4586 -8.4586 -5.0042 -5.0042 -4.2300 -4.2300 -4.0233 -4.0233 2.6891 2.6891 3.1678 3.1678 3.6498 3.6498 12.2304 12.2304 12.4878 12.4878 12.5508 12.5508 13.9742 13.9742 k = 0.2083 0.5000 0.2083 ( 1864 PWs) bands (ev): -20.1697 -20.1697 -8.4736 -8.4736 -4.9916 -4.9916 -4.2164 -4.2164 -4.0068 -4.0068 2.6719 2.6719 3.2021 3.2021 3.6750 3.6750 12.2530 12.2530 12.4871 12.4871 12.5038 12.5038 13.9547 13.9547 k = 0.2000 0.5000 0.2000 ( 1862 PWs) bands (ev): -20.1727 -20.1727 -8.4884 -8.4884 -4.9788 -4.9788 -4.2024 -4.2024 -3.9902 -3.9902 2.6524 2.6524 3.2362 3.2362 3.6974 3.6974 12.2811 12.2811 12.4337 12.4337 12.5169 12.5169 13.9363 13.9363 k = 0.1917 0.5000 0.1917 ( 1866 PWs) bands (ev): -20.1755 -20.1755 -8.5032 -8.5032 -4.9657 -4.9657 -4.1880 -4.1880 -3.9735 -3.9735 2.6310 2.6310 3.2702 3.2702 3.7172 3.7172 12.3134 12.3134 12.3799 12.3799 12.5385 12.5385 13.9189 13.9189 k = 0.1833 0.5000 0.1833 ( 1866 PWs) bands (ev): -20.1783 -20.1783 -8.5177 -8.5177 -4.9525 -4.9525 -4.1734 -4.1734 -3.9569 -3.9569 2.6079 2.6079 3.3038 3.3038 3.7343 3.7343 12.3190 12.3190 12.3591 12.3591 12.5652 12.5652 13.9026 13.9026 k = 0.1750 0.5000 0.1750 ( 1866 PWs) bands (ev): -20.1811 -20.1811 -8.5320 -8.5320 -4.9392 -4.9392 -4.1586 -4.1586 -3.9405 -3.9405 2.5831 2.5831 3.3370 3.3370 3.7489 3.7489 12.2706 12.2706 12.3982 12.3982 12.5966 12.5966 13.8874 13.8874 k = 0.1667 0.5000 0.1667 ( 1852 PWs) bands (ev): -20.1837 -20.1837 -8.5460 -8.5460 -4.9259 -4.9259 -4.1437 -4.1437 -3.9241 -3.9241 2.5571 2.5571 3.3696 3.3696 3.7610 3.7610 12.2212 12.2212 12.4435 12.4435 12.6323 12.6323 13.8734 13.8734 k = 0.1583 0.5000 0.1583 ( 1872 PWs) bands (ev): -20.1863 -20.1863 -8.5597 -8.5597 -4.9126 -4.9126 -4.1288 -4.1288 -3.9080 -3.9080 2.5299 2.5299 3.4016 3.4016 3.7709 3.7709 12.1735 12.1735 12.4918 12.4918 12.6717 12.6717 13.8607 13.8607 k = 0.1500 0.5000 0.1500 ( 1872 PWs) bands (ev): -20.1888 -20.1888 -8.5730 -8.5730 -4.8994 -4.8994 -4.1140 -4.1140 -3.8921 -3.8921 2.5020 2.5020 3.4327 3.4327 3.7786 3.7786 12.1278 12.1278 12.5422 12.5422 12.7143 12.7143 13.8492 13.8492 k = 0.1417 0.5000 0.1417 ( 1872 PWs) bands (ev): -20.1913 -20.1913 -8.5858 -8.5858 -4.8864 -4.8864 -4.0994 -4.0994 -3.8765 -3.8765 2.4736 2.4736 3.4629 3.4629 3.7844 3.7844 12.0842 12.0842 12.5936 12.5936 12.7596 12.7596 13.8390 13.8390 k = 0.1333 0.5000 0.1333 ( 1868 PWs) bands (ev): -20.1936 -20.1936 -8.5982 -8.5982 -4.8736 -4.8736 -4.0850 -4.0850 -3.8613 -3.8613 2.4448 2.4448 3.4920 3.4920 3.7885 3.7885 12.0427 12.0427 12.6453 12.6453 12.8070 12.8070 13.8301 13.8301 k = 0.1250 0.5000 0.1250 ( 1864 PWs) bands (ev): -20.1958 -20.1958 -8.6100 -8.6100 -4.8612 -4.8612 -4.0710 -4.0710 -3.8465 -3.8465 2.4161 2.4161 3.5200 3.5200 3.7911 3.7911 12.0035 12.0035 12.6965 12.6965 12.8557 12.8557 13.8224 13.8224 k = 0.1167 0.5000 0.1167 ( 1868 PWs) bands (ev): -20.1979 -20.1979 -8.6213 -8.6213 -4.8491 -4.8491 -4.0574 -4.0574 -3.8323 -3.8323 2.3877 2.3877 3.5467 3.5467 3.7924 3.7924 11.9665 11.9665 12.7463 12.7463 12.9050 12.9050 13.8161 13.8161 k = 0.1083 0.5000 0.1083 ( 1868 PWs) bands (ev): -20.1999 -20.1999 -8.6319 -8.6319 -4.8376 -4.8376 -4.0444 -4.0444 -3.8186 -3.8186 2.3599 2.3599 3.5718 3.5718 3.7926 3.7926 11.9318 11.9318 12.7941 12.7941 12.9544 12.9544 13.8109 13.8109 k = 0.1000 0.5000 0.1000 ( 1856 PWs) bands (ev): -20.2018 -20.2018 -8.6420 -8.6420 -4.8266 -4.8266 -4.0319 -4.0319 -3.8056 -3.8056 2.3329 2.3329 3.5954 3.5954 3.7921 3.7921 11.8996 11.8996 12.8393 12.8393 13.0030 13.0030 13.8069 13.8069 k = 0.0917 0.5000 0.0917 ( 1862 PWs) bands (ev): -20.2035 -20.2035 -8.6513 -8.6513 -4.8161 -4.8161 -4.0202 -4.0202 -3.7933 -3.7933 2.3071 2.3071 3.6172 3.6172 3.7910 3.7910 11.8697 11.8697 12.8812 12.8812 13.0502 13.0502 13.8040 13.8040 k = 0.0833 0.5000 0.0833 ( 1866 PWs) bands (ev): -20.2051 -20.2051 -8.6600 -8.6600 -4.8064 -4.8064 -4.0092 -4.0092 -3.7818 -3.7818 2.2825 2.2825 3.6371 3.6371 3.7897 3.7897 11.8423 11.8423 12.9197 12.9197 13.0954 13.0954 13.8021 13.8021 k = 0.0750 0.5000 0.0750 ( 1866 PWs) bands (ev): -20.2066 -20.2066 -8.6679 -8.6679 -4.7974 -4.7974 -3.9990 -3.9990 -3.7711 -3.7711 2.2595 2.2595 3.6548 3.6548 3.7884 3.7884 11.8174 11.8174 12.9543 12.9543 13.1379 13.1379 13.8011 13.8011 k = 0.0667 0.5000 0.0667 ( 1866 PWs) bands (ev): -20.2079 -20.2079 -8.6750 -8.6750 -4.7892 -4.7892 -3.9897 -3.9897 -3.7613 -3.7613 2.2384 2.2384 3.6703 3.6703 3.7873 3.7873 11.7951 11.7951 12.9851 12.9851 13.1771 13.1771 13.8008 13.8008 k = 0.0583 0.5000 0.0583 ( 1866 PWs) bands (ev): -20.2091 -20.2091 -8.6814 -8.6814 -4.7818 -4.7818 -3.9814 -3.9814 -3.7525 -3.7525 2.2192 2.2192 3.6833 3.6833 3.7869 3.7869 11.7753 11.7753 13.0118 13.0118 13.2127 13.2127 13.8012 13.8012 k = 0.0500 0.5000 0.0500 ( 1866 PWs) bands (ev): -20.2101 -20.2101 -8.6869 -8.6869 -4.7753 -4.7753 -3.9741 -3.9741 -3.7448 -3.7448 2.2022 2.2022 3.6937 3.6937 3.7871 3.7871 11.7581 11.7581 13.0347 13.0347 13.2442 13.2442 13.8020 13.8020 k = 0.0417 0.5000 0.0417 ( 1866 PWs) bands (ev): -20.2110 -20.2110 -8.6917 -8.6917 -4.7697 -4.7697 -3.9678 -3.9678 -3.7381 -3.7381 2.1875 2.1875 3.7017 3.7017 3.7880 3.7880 11.7435 11.7435 13.0538 13.0538 13.2712 13.2712 13.8030 13.8030 k = 0.0333 0.5000 0.0333 ( 1866 PWs) bands (ev): -20.2117 -20.2117 -8.6956 -8.6956 -4.7651 -4.7651 -3.9626 -3.9626 -3.7326 -3.7326 2.1753 2.1753 3.7074 3.7074 3.7895 3.7895 11.7315 11.7315 13.0691 13.0691 13.2936 13.2936 13.8042 13.8042 k = 0.0250 0.5000 0.0250 ( 1866 PWs) bands (ev): -20.2122 -20.2122 -8.6986 -8.6986 -4.7615 -4.7615 -3.9586 -3.9586 -3.7283 -3.7283 2.1657 2.1657 3.7113 3.7113 3.7912 3.7912 11.7221 11.7221 13.0809 13.0809 13.3112 13.3112 13.8053 13.8053 k = 0.0167 0.5000 0.0167 ( 1866 PWs) bands (ev): -20.2126 -20.2126 -8.7008 -8.7008 -4.7589 -4.7589 -3.9556 -3.9556 -3.7251 -3.7251 2.1588 2.1588 3.7136 3.7136 3.7928 3.7928 11.7155 11.7155 13.0892 13.0892 13.3239 13.3239 13.8062 13.8062 k = 0.0083 0.5000 0.0083 ( 1866 PWs) bands (ev): -20.2129 -20.2129 -8.7021 -8.7021 -4.7573 -4.7573 -3.9539 -3.9539 -3.7232 -3.7232 2.1546 2.1546 3.7149 3.7149 3.7939 3.7939 11.7115 11.7115 13.0942 13.0942 13.3315 13.3315 13.8068 13.8068 k = 0.0000 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.2130 -20.2130 -8.7026 -8.7026 -4.7568 -4.7568 -3.9533 -3.9533 -3.7226 -3.7226 2.1532 2.1532 3.7153 3.7153 3.7942 3.7942 11.7101 11.7101 13.0958 13.0958 13.3340 13.3340 13.8070 13.8070 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -20.1535 -20.1535 -8.3404 -8.3404 -5.2298 -5.2298 -4.5846 -4.5846 -3.8250 -3.8250 3.1128 3.1128 3.1177 3.1177 4.0328 4.0328 10.3705 10.3705 11.1677 11.1677 13.0298 13.0298 13.0430 13.0430 k = 0.5000 0.5000 0.0119 ( 1852 PWs) bands (ev): -20.1534 -20.1534 -8.3401 -8.3401 -5.2296 -5.2296 -4.5843 -4.5843 -3.8259 -3.8259 3.1118 3.1118 3.1168 3.1168 4.0299 4.0299 10.3745 10.3745 11.1727 11.1727 13.0303 13.0303 13.0437 13.0437 k = 0.5000 0.5000 0.0238 ( 1860 PWs) bands (ev): -20.1532 -20.1532 -8.3394 -8.3394 -5.2291 -5.2291 -4.5834 -4.5834 -3.8286 -3.8286 3.1088 3.1088 3.1140 3.1140 4.0212 4.0212 10.3866 10.3866 11.1875 11.1875 13.0319 13.0319 13.0455 13.0455 k = 0.5000 0.5000 0.0357 ( 1876 PWs) bands (ev): -20.1528 -20.1528 -8.3382 -8.3382 -5.2283 -5.2283 -4.5818 -4.5818 -3.8331 -3.8331 3.1038 3.1038 3.1094 3.1094 4.0068 4.0068 10.4068 10.4068 11.2121 11.2121 13.0346 13.0346 13.0487 13.0487 k = 0.5000 0.5000 0.0476 ( 1876 PWs) bands (ev): -20.1523 -20.1523 -8.3365 -8.3365 -5.2271 -5.2271 -4.5796 -4.5796 -3.8394 -3.8394 3.0968 3.0968 3.1030 3.1030 3.9870 3.9870 10.4349 10.4349 11.2463 11.2463 13.0385 13.0385 13.0532 13.0532 k = 0.5000 0.5000 0.0595 ( 1868 PWs) bands (ev): -20.1516 -20.1516 -8.3344 -8.3344 -5.2257 -5.2257 -4.5767 -4.5767 -3.8474 -3.8474 3.0879 3.0879 3.0949 3.0949 3.9618 3.9618 10.4709 10.4709 11.2897 11.2897 13.0435 13.0435 13.0590 13.0590 k = 0.5000 0.5000 0.0714 ( 1876 PWs) bands (ev): -20.1508 -20.1508 -8.3318 -8.3318 -5.2239 -5.2239 -4.5733 -4.5733 -3.8570 -3.8570 3.0771 3.0771 3.0850 3.0850 3.9317 3.9317 10.5148 10.5148 11.3421 11.3421 13.0496 13.0496 13.0661 13.0661 k = 0.5000 0.5000 0.0833 ( 1860 PWs) bands (ev): -20.1498 -20.1498 -8.3287 -8.3287 -5.2219 -5.2219 -4.5693 -4.5693 -3.8681 -3.8681 3.0645 3.0645 3.0735 3.0735 3.8969 3.8969 10.5663 10.5663 11.4031 11.4031 13.0571 13.0571 13.0746 13.0746 k = 0.5000 0.5000 0.0952 ( 1860 PWs) bands (ev): -20.1487 -20.1487 -8.3253 -8.3253 -5.2196 -5.2196 -4.5647 -4.5647 -3.8808 -3.8808 3.0502 3.0502 3.0604 3.0604 3.8578 3.8578 10.6254 10.6254 11.4722 11.4722 13.0658 13.0658 13.0846 13.0846 k = 0.5000 0.5000 0.1071 ( 1860 PWs) bands (ev): -20.1475 -20.1475 -8.3214 -8.3214 -5.2171 -5.2171 -4.5596 -4.5596 -3.8947 -3.8947 3.0342 3.0342 3.0458 3.0458 3.8148 3.8148 10.6919 10.6919 11.5489 11.5489 13.0758 13.0758 13.0961 13.0961 k = 0.5000 0.5000 0.1190 ( 1860 PWs) bands (ev): -20.1462 -20.1462 -8.3171 -8.3171 -5.2144 -5.2144 -4.5539 -4.5539 -3.9100 -3.9100 3.0166 3.0166 3.0298 3.0298 3.7683 3.7683 10.7656 10.7656 11.6328 11.6328 13.0873 13.0873 13.1091 13.1091 k = 0.5000 0.5000 0.1310 ( 1852 PWs) bands (ev): -20.1447 -20.1447 -8.3125 -8.3125 -5.2115 -5.2115 -4.5478 -4.5478 -3.9263 -3.9263 2.9976 2.9976 3.0124 3.0124 3.7188 3.7188 10.8464 10.8464 11.7233 11.7233 13.1002 13.1002 13.1237 13.1237 k = 0.5000 0.5000 0.1429 ( 1852 PWs) bands (ev): -20.1431 -20.1431 -8.3075 -8.3075 -5.2085 -5.2085 -4.5412 -4.5412 -3.9436 -3.9436 2.9772 2.9772 2.9938 2.9938 3.6667 3.6667 10.9339 10.9339 11.8198 11.8198 13.1147 13.1147 13.1399 13.1399 k = 0.5000 0.5000 0.1548 ( 1844 PWs) bands (ev): -20.1415 -20.1415 -8.3022 -8.3022 -5.2054 -5.2054 -4.5341 -4.5341 -3.9618 -3.9618 2.9556 2.9556 2.9741 2.9741 3.6123 3.6123 11.0281 11.0281 11.9218 11.9218 13.1308 13.1308 13.1578 13.1578 k = 0.5000 0.5000 0.1667 ( 1844 PWs) bands (ev): -20.1397 -20.1397 -8.2966 -8.2966 -5.2022 -5.2022 -4.5267 -4.5267 -3.9807 -3.9807 2.9328 2.9328 2.9534 2.9534 3.5562 3.5562 11.1286 11.1286 12.0288 12.0288 13.1485 13.1485 13.1775 13.1775 k = 0.5000 0.5000 0.1786 ( 1844 PWs) bands (ev): -20.1379 -20.1379 -8.2907 -8.2907 -5.1990 -5.1990 -4.5189 -4.5189 -4.0002 -4.0002 2.9091 2.9091 2.9317 2.9317 3.4986 3.4986 11.2352 11.2352 12.1400 12.1400 13.1679 13.1679 13.1990 13.1990 k = 0.5000 0.5000 0.1905 ( 1848 PWs) bands (ev): -20.1360 -20.1360 -8.2846 -8.2846 -5.1958 -5.1958 -4.5108 -4.5108 -4.0201 -4.0201 2.8845 2.8845 2.9094 2.9094 3.4401 3.4401 11.3476 11.3476 12.2550 12.2550 13.1892 13.1892 13.2223 13.2223 k = 0.5000 0.5000 0.2024 ( 1840 PWs) bands (ev): -20.1341 -20.1341 -8.2783 -8.2783 -5.1926 -5.1926 -4.5024 -4.5024 -4.0402 -4.0402 2.8591 2.8591 2.8863 2.8863 3.3810 3.3810 11.4654 11.4654 12.3732 12.3732 13.2123 13.2123 13.2476 13.2476 k = 0.5000 0.5000 0.2143 ( 1848 PWs) bands (ev): -20.1321 -20.1321 -8.2719 -8.2719 -5.1895 -5.1895 -4.4938 -4.4938 -4.0605 -4.0605 2.8332 2.8332 2.8628 2.8628 3.3217 3.3217 11.5884 11.5884 12.4939 12.4939 13.2372 13.2372 13.2747 13.2747 k = 0.5000 0.5000 0.2262 ( 1844 PWs) bands (ev): -20.1300 -20.1300 -8.2653 -8.2653 -5.1866 -5.1866 -4.4849 -4.4849 -4.0808 -4.0808 2.8068 2.8068 2.8388 2.8388 3.2624 3.2624 11.7161 11.7161 12.6167 12.6167 13.2642 13.2642 13.3039 13.3039 k = 0.5000 0.5000 0.2381 ( 1856 PWs) bands (ev): -20.1280 -20.1280 -8.2586 -8.2586 -5.1838 -5.1838 -4.4760 -4.4760 -4.1009 -4.1009 2.7800 2.7800 2.8146 2.8146 3.2036 3.2036 11.8483 11.8483 12.7407 12.7407 13.2931 13.2931 13.3351 13.3351 k = 0.5000 0.5000 0.2500 ( 1856 PWs) bands (ev): -20.1259 -20.1259 -8.2518 -8.2518 -5.1812 -5.1812 -4.4669 -4.4669 -4.1208 -4.1208 2.7531 2.7531 2.7904 2.7904 3.1455 3.1455 11.9844 11.9844 12.8656 12.8656 13.3241 13.3241 13.3683 13.3683 k = 0.5000 0.5000 0.2619 ( 1856 PWs) bands (ev): -20.1238 -20.1238 -8.2450 -8.2450 -5.1788 -5.1788 -4.4578 -4.4578 -4.1402 -4.1402 2.7262 2.7262 2.7661 2.7661 3.0885 3.0885 12.1240 12.1240 12.9907 12.9907 13.3573 13.3573 13.4036 13.4036 k = 0.5000 0.5000 0.2738 ( 1848 PWs) bands (ev): -20.1218 -20.1218 -8.2383 -8.2383 -5.1767 -5.1767 -4.4487 -4.4487 -4.1591 -4.1591 2.6994 2.6994 2.7420 2.7420 3.0327 3.0327 12.2666 12.2666 13.1153 13.1153 13.3925 13.3925 13.4410 13.4410 k = 0.5000 0.5000 0.2857 ( 1848 PWs) bands (ev): -20.1197 -20.1197 -8.2316 -8.2316 -5.1748 -5.1748 -4.4396 -4.4396 -4.1773 -4.1773 2.6728 2.6728 2.7182 2.7182 2.9785 2.9785 12.4116 12.4116 13.2389 13.2389 13.4300 13.4300 13.4806 13.4806 k = 0.5000 0.5000 0.2976 ( 1856 PWs) bands (ev): -20.1177 -20.1177 -8.2250 -8.2250 -5.1733 -5.1733 -4.4306 -4.4306 -4.1949 -4.1949 2.6466 2.6466 2.6948 2.6948 2.9261 2.9261 12.5585 12.5585 13.3607 13.3607 13.4697 13.4697 13.5222 13.5222 k = 0.5000 0.5000 0.3095 ( 1848 PWs) bands (ev): -20.1157 -20.1157 -8.2185 -8.2185 -5.1720 -5.1720 -4.4219 -4.4219 -4.2116 -4.2116 2.6209 2.6209 2.6719 2.6719 2.8758 2.8758 12.7065 12.7065 13.4802 13.4802 13.5117 13.5117 13.5661 13.5661 k = 0.5000 0.5000 0.3214 ( 1848 PWs) bands (ev): -20.1138 -20.1138 -8.2122 -8.2122 -5.1710 -5.1710 -4.4133 -4.4133 -4.2274 -4.2274 2.5959 2.5959 2.6498 2.6498 2.8277 2.8277 12.8548 12.8548 13.5561 13.5561 13.5957 13.5957 13.6133 13.6133 k = 0.5000 0.5000 0.3333 ( 1836 PWs) bands (ev): -20.1120 -20.1120 -8.2060 -8.2060 -5.1704 -5.1704 -4.4050 -4.4050 -4.2422 -4.2422 2.5716 2.5716 2.6284 2.6284 2.7821 2.7821 13.0025 13.0025 13.6032 13.6032 13.6592 13.6592 13.7109 13.7109 k = 0.5000 0.5000 0.3452 ( 1844 PWs) bands (ev): -20.1102 -20.1102 -8.2002 -8.2002 -5.1700 -5.1700 -4.3970 -4.3970 -4.2561 -4.2561 2.5481 2.5481 2.6080 2.6080 2.7390 2.7390 13.1484 13.1484 13.6530 13.6530 13.7096 13.7096 13.8196 13.8196 k = 0.5000 0.5000 0.3571 ( 1844 PWs) bands (ev): -20.1085 -20.1085 -8.1946 -8.1946 -5.1698 -5.1698 -4.3893 -4.3893 -4.2689 -4.2689 2.5256 2.5256 2.5885 2.5885 2.6988 2.6988 13.2910 13.2910 13.7061 13.7061 13.7619 13.7619 13.9237 13.9237 k = 0.5000 0.5000 0.3690 ( 1852 PWs) bands (ev): -20.1070 -20.1070 -8.1893 -8.1893 -5.1699 -5.1699 -4.3821 -4.3821 -4.2806 -4.2806 2.5042 2.5042 2.5703 2.5703 2.6616 2.6616 13.4286 13.4286 13.7633 13.7633 13.8163 13.8163 14.0224 14.0224 k = 0.5000 0.5000 0.3810 ( 1852 PWs) bands (ev): -20.1055 -20.1055 -8.1843 -8.1843 -5.1702 -5.1702 -4.3754 -4.3754 -4.2913 -4.2913 2.4840 2.4840 2.5532 2.5532 2.6275 2.6275 13.5583 13.5583 13.8258 13.8258 13.8727 13.8727 14.1150 14.1150 k = 0.5000 0.5000 0.3929 ( 1860 PWs) bands (ev): -20.1041 -20.1041 -8.1798 -8.1798 -5.1706 -5.1706 -4.3691 -4.3691 -4.3009 -4.3009 2.4650 2.4650 2.5375 2.5375 2.5965 2.5965 13.6768 13.6768 13.8958 13.8958 13.9311 13.9311 14.2009 14.2009 k = 0.5000 0.5000 0.4048 ( 1864 PWs) bands (ev): -20.1029 -20.1029 -8.1756 -8.1756 -5.1711 -5.1711 -4.3634 -4.3634 -4.3094 -4.3094 2.4474 2.4474 2.5232 2.5232 2.5689 2.5689 13.7803 13.7803 13.9751 13.9751 13.9916 13.9916 14.2796 14.2796 k = 0.5000 0.5000 0.4167 ( 1864 PWs) bands (ev): -20.1018 -20.1018 -8.1719 -8.1719 -5.1717 -5.1717 -4.3582 -4.3582 -4.3169 -4.3169 2.4314 2.4314 2.5104 2.5104 2.5447 2.5447 13.8682 13.8682 14.0539 14.0539 14.0628 14.0628 14.3505 14.3505 k = 0.5000 0.5000 0.4286 ( 1864 PWs) bands (ev): -20.1008 -20.1008 -8.1686 -8.1686 -5.1724 -5.1724 -4.3537 -4.3537 -4.3233 -4.3233 2.4170 2.4170 2.4991 2.4991 2.5238 2.5238 13.9438 13.9438 14.1182 14.1182 14.1532 14.1532 14.4131 14.4131 k = 0.5000 0.5000 0.4405 ( 1864 PWs) bands (ev): -20.0999 -20.0999 -8.1658 -8.1658 -5.1730 -5.1730 -4.3498 -4.3498 -4.3287 -4.3287 2.4045 2.4045 2.4895 2.4895 2.5063 2.5063 14.0113 14.0113 14.1843 14.1843 14.2402 14.2402 14.4669 14.4669 k = 0.5000 0.5000 0.4524 ( 1864 PWs) bands (ev): -20.0992 -20.0992 -8.1634 -8.1634 -5.1735 -5.1735 -4.3466 -4.3466 -4.3331 -4.3331 2.3939 2.3939 2.4816 2.4816 2.4921 2.4921 14.0726 14.0726 14.2521 14.2521 14.3190 14.3190 14.5114 14.5114 k = 0.5000 0.5000 0.4643 ( 1864 PWs) bands (ev): -20.0987 -20.0987 -8.1616 -8.1616 -5.1740 -5.1740 -4.3441 -4.3441 -4.3365 -4.3365 2.3855 2.3855 2.4753 2.4753 2.4812 2.4812 14.1274 14.1274 14.3214 14.3214 14.3871 14.3871 14.5463 14.5463 k = 0.5000 0.5000 0.4762 ( 1856 PWs) bands (ev): -20.0983 -20.0983 -8.1603 -8.1603 -5.1744 -5.1744 -4.3423 -4.3423 -4.3389 -4.3389 2.3794 2.3794 2.4709 2.4709 2.4735 2.4735 14.1731 14.1731 14.3919 14.3919 14.4438 14.4438 14.5711 14.5711 k = 0.5000 0.5000 0.4881 ( 1856 PWs) bands (ev): -20.0981 -20.0981 -8.1595 -8.1595 -5.1746 -5.1746 -4.3412 -4.3412 -4.3403 -4.3403 2.3756 2.3756 2.4682 2.4682 2.4688 2.4688 14.2046 14.2046 14.4616 14.4616 14.4883 14.4883 14.5832 14.5832 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -20.0980 -20.0980 -8.1592 -8.1592 -5.1747 -5.1747 -4.3408 -4.3408 -4.3408 -4.3408 2.3744 2.3744 2.4673 2.4673 2.4673 2.4673 14.2161 14.2161 14.5100 14.5100 14.5100 14.5100 14.5681 14.5681 Writing output data file RbCl.save init_run : 0.17s CPU 0.35s WALL ( 1 calls) electrons : 39.35s CPU 40.63s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 39.35s CPU 40.62s 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 : 0.02s CPU 0.02s WALL ( 325 calls) cegterg : 36.74s CPU 37.47s WALL ( 474 calls) Called by sum_band: Called by *egterg: h_psi : 13.86s CPU 14.68s WALL ( 8041 calls) s_psi : 0.90s CPU 0.88s WALL ( 8041 calls) g_psi : 0.04s CPU 0.05s WALL ( 7242 calls) cdiaghg : 20.34s CPU 20.15s WALL ( 7567 calls) cegterg:over : 1.08s CPU 1.14s WALL ( 7242 calls) cegterg:upda : 0.83s CPU 0.95s WALL ( 7242 calls) cegterg:last : 0.43s CPU 0.45s WALL ( 1198 calls) cdiaghg:chol : 1.00s CPU 1.02s WALL ( 7567 calls) cdiaghg:inve : 0.28s CPU 0.29s WALL ( 7567 calls) cdiaghg:para : 1.41s CPU 1.35s WALL ( 15134 calls) Called by h_psi: h_psi:vloc : 12.02s CPU 12.70s WALL ( 8041 calls) h_psi:vnl : 1.82s CPU 1.95s WALL ( 8041 calls) add_vuspsi : 1.10s CPU 1.10s WALL ( 8041 calls) General routines calbec : 0.70s CPU 0.83s WALL ( 8041 calls) fft : 0.02s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.09s CPU 11.70s WALL ( 360524 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.10s WALL ( 650 calls) Parallel routines fft_scatter : 6.78s CPU 7.31s WALL ( 360547 calls) PWSCF : 0m45.81s CPU 1m 0.45s WALL This run was terminated on: 17: 6:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=