Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16: 3:33 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: ./RbBr.save/ file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized 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 34 26 8 898 608 102 Max 35 27 9 902 623 106 Sum 1225 949 293 32423 22119 3743 bravais-lattice index = 14 lattice parameter (alat) = 7.7290 a.u. unit-cell volume = 461.7070 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.728979 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Br 7.00 79.90400 Br( 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= 300 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033333 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033333 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033333 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033333 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033333 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033333 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033333 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033333 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033333 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033333 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033333 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033333 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033333 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033333 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033333 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033333 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033333 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033333 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033333 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033333 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033333 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033333 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033333 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033333 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033333 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033333 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033333 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033333 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033333 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033333 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033333 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033333 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033333 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033333 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033333 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033333 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033333 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033333 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033333 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033333 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033333 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033333 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033333 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033333 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033333 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033333 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033333 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033333 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033333 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033333 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033333 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033333 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033333 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033333 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033333 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033333 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033333 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033333 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033333 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033333 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033333 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033333 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033333 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033333 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033333 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033333 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033333 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033333 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033333 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033333 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033333 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033333 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033333 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033333 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033333 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033333 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033333 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033333 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033333 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033333 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033333 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033333 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033333 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033333 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033333 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033333 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033333 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033333 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033333 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033333 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033333 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033333 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033333 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033333 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033333 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033333 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033333 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033333 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033333 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033333 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033333 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033333 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033333 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033333 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033333 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033333 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033333 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033333 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033333 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033333 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033333 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033333 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033333 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033333 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033333 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033333 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033333 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033333 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033333 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033333 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033333 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033333 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033333 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033333 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033333 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033333 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033333 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033333 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033333 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033333 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 138) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033333 k( 139) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033333 k( 140) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033333 k( 141) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033333 k( 142) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033333 k( 143) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033333 k( 144) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033333 k( 145) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033333 k( 146) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033333 k( 147) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033333 k( 148) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033333 k( 149) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033333 k( 150) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033333 k( 151) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033333 k( 152) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033333 k( 153) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033333 k( 154) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033333 k( 155) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033333 k( 156) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033333 k( 157) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033333 k( 158) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033333 k( 159) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033333 k( 160) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033333 k( 161) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033333 k( 162) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033333 k( 163) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033333 k( 164) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033333 k( 165) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033333 k( 166) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033333 k( 167) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033333 k( 168) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033333 k( 169) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033333 k( 170) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033333 k( 171) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033333 k( 172) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033333 k( 173) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033333 k( 174) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033333 k( 175) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033333 k( 176) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033333 k( 177) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033333 k( 178) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033333 k( 179) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033333 k( 180) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033333 k( 181) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033333 k( 182) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033333 k( 183) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033333 k( 184) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033333 k( 185) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033333 k( 186) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033333 k( 187) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033333 k( 188) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033333 k( 189) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033333 k( 190) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033333 k( 191) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033333 k( 192) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033333 k( 193) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033333 k( 194) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033333 k( 195) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033333 k( 196) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033333 k( 197) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033333 k( 198) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033333 k( 199) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033333 k( 200) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033333 k( 201) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033333 k( 202) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033333 k( 203) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033333 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 k( 206) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033333 k( 207) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033333 k( 208) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033333 k( 209) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033333 k( 210) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033333 k( 211) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033333 k( 212) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033333 k( 213) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033333 k( 214) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033333 k( 215) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033333 k( 216) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033333 k( 217) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033333 k( 218) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033333 k( 219) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033333 k( 220) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033333 k( 221) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033333 k( 222) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033333 k( 223) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033333 k( 224) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033333 k( 225) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033333 k( 226) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033333 k( 227) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033333 k( 228) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033333 k( 229) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033333 k( 230) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033333 k( 231) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033333 k( 232) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033333 k( 233) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033333 k( 234) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033333 k( 235) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033333 k( 236) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033333 k( 237) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033333 k( 238) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033333 k( 239) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033333 k( 240) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033333 k( 241) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033333 k( 242) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033333 k( 243) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033333 k( 244) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033333 k( 245) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033333 k( 246) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033333 k( 247) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033333 k( 248) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033333 k( 249) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033333 k( 250) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033333 k( 251) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033333 k( 252) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033333 k( 253) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033333 k( 254) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033333 k( 255) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033333 k( 256) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033333 k( 257) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033333 k( 258) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033333 k( 259) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033333 k( 260) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033333 k( 261) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033333 k( 262) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033333 k( 263) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033333 k( 264) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033333 k( 265) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033333 k( 266) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033333 k( 267) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033333 k( 268) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033333 k( 269) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033333 k( 270) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033333 k( 271) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033333 k( 272) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033333 k( 273) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033333 k( 274) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033333 k( 275) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033333 k( 276) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033333 k( 277) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033333 k( 278) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033333 k( 279) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033333 k( 280) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033333 k( 281) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033333 k( 282) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033333 k( 283) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033333 k( 284) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033333 k( 285) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033333 k( 286) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033333 k( 287) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033333 k( 288) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033333 k( 289) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033333 k( 290) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033333 k( 291) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033333 k( 292) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033333 k( 293) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033333 k( 294) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033333 k( 295) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033333 k( 296) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033333 k( 297) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033333 k( 298) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033333 k( 299) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033333 k( 300) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033333 Dense grid: 32423 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 22119 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 176, 24) NL pseudopotentials 0.06 Mb ( 88, 48) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 900) G-vector shells 0.00 Mb ( 232) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.26 Mb ( 176, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 48, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./RbBr.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 3.0 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.3 secs Computing kpt #: 4 total cpu time spent up to now is 3.6 secs Computing kpt #: 5 total cpu time spent up to now is 3.8 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.2 secs Computing kpt #: 8 total cpu time spent up to now is 4.4 secs Computing kpt #: 9 total cpu time spent up to now is 4.7 secs Computing kpt #: 10 total cpu time spent up to now is 4.9 secs Computing kpt #: 11 total cpu time spent up to now is 5.0 secs Computing kpt #: 12 total cpu time spent up to now is 5.2 secs Computing kpt #: 13 total cpu time spent up to now is 5.4 secs Computing kpt #: 14 total cpu time spent up to now is 5.6 secs Computing kpt #: 15 total cpu time spent up to now is 5.7 secs Computing kpt #: 16 total cpu time spent up to now is 5.9 secs Computing kpt #: 17 total cpu time spent up to now is 6.0 secs Computing kpt #: 18 total cpu time spent up to now is 6.2 secs Computing kpt #: 19 total cpu time spent up to now is 6.4 secs Computing kpt #: 20 total cpu time spent up to now is 6.6 secs Computing kpt #: 21 total cpu time spent up to now is 6.8 secs Computing kpt #: 22 total cpu time spent up to now is 7.0 secs Computing kpt #: 23 total cpu time spent up to now is 7.2 secs Computing kpt #: 24 total cpu time spent up to now is 7.4 secs Computing kpt #: 25 total cpu time spent up to now is 7.7 secs Computing kpt #: 26 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.2 secs Computing kpt #: 27 total cpu time spent up to now is 8.4 secs Computing kpt #: 28 total cpu time spent up to now is 8.5 secs Computing kpt #: 29 total cpu time spent up to now is 8.7 secs Computing kpt #: 30 total cpu time spent up to now is 8.9 secs Computing kpt #: 31 total cpu time spent up to now is 9.0 secs Computing kpt #: 32 total cpu time spent up to now is 9.2 secs Computing kpt #: 33 total cpu time spent up to now is 9.3 secs Computing kpt #: 34 total cpu time spent up to now is 9.5 secs Computing kpt #: 35 total cpu time spent up to now is 9.6 secs Computing kpt #: 36 total cpu time spent up to now is 9.8 secs Computing kpt #: 37 total cpu time spent up to now is 9.9 secs Computing kpt #: 38 total cpu time spent up to now is 10.0 secs Computing kpt #: 39 total cpu time spent up to now is 10.2 secs Computing kpt #: 40 total cpu time spent up to now is 10.3 secs Computing kpt #: 41 total cpu time spent up to now is 10.4 secs Computing kpt #: 42 total cpu time spent up to now is 10.6 secs Computing kpt #: 43 total cpu time spent up to now is 10.7 secs Computing kpt #: 44 total cpu time spent up to now is 10.8 secs Computing kpt #: 45 total cpu time spent up to now is 11.0 secs Computing kpt #: 46 total cpu time spent up to now is 11.1 secs Computing kpt #: 47 total cpu time spent up to now is 11.2 secs Computing kpt #: 48 total cpu time spent up to now is 11.3 secs Computing kpt #: 49 total cpu time spent up to now is 11.5 secs Computing kpt #: 50 total cpu time spent up to now is 11.6 secs Computing kpt #: 51 total cpu time spent up to now is 11.7 secs Computing kpt #: 52 total cpu time spent up to now is 11.9 secs Computing kpt #: 53 total cpu time spent up to now is 12.0 secs Computing kpt #: 54 total cpu time spent up to now is 12.1 secs Computing kpt #: 55 total cpu time spent up to now is 12.3 secs Computing kpt #: 56 total cpu time spent up to now is 12.4 secs Computing kpt #: 57 total cpu time spent up to now is 12.6 secs Computing kpt #: 58 total cpu time spent up to now is 12.7 secs Computing kpt #: 59 total cpu time spent up to now is 12.8 secs Computing kpt #: 60 total cpu time spent up to now is 13.0 secs Computing kpt #: 61 total cpu time spent up to now is 13.1 secs Computing kpt #: 62 total cpu time spent up to now is 13.3 secs Computing kpt #: 63 total cpu time spent up to now is 13.4 secs Computing kpt #: 64 total cpu time spent up to now is 13.5 secs Computing kpt #: 65 total cpu time spent up to now is 13.7 secs Computing kpt #: 66 total cpu time spent up to now is 13.8 secs Computing kpt #: 67 total cpu time spent up to now is 13.9 secs Computing kpt #: 68 total cpu time spent up to now is 14.0 secs Computing kpt #: 69 total cpu time spent up to now is 14.2 secs Computing kpt #: 70 total cpu time spent up to now is 14.3 secs Computing kpt #: 71 total cpu time spent up to now is 14.4 secs Computing kpt #: 72 total cpu time spent up to now is 14.5 secs Computing kpt #: 73 total cpu time spent up to now is 14.6 secs Computing kpt #: 74 total cpu time spent up to now is 14.7 secs Computing kpt #: 75 total cpu time spent up to now is 14.9 secs Computing kpt #: 76 total cpu time spent up to now is 15.0 secs Computing kpt #: 77 total cpu time spent up to now is 15.1 secs Computing kpt #: 78 total cpu time spent up to now is 15.2 secs Computing kpt #: 79 total cpu time spent up to now is 15.3 secs Computing kpt #: 80 total cpu time spent up to now is 15.4 secs Computing kpt #: 81 total cpu time spent up to now is 15.5 secs Computing kpt #: 82 total cpu time spent up to now is 15.6 secs Computing kpt #: 83 total cpu time spent up to now is 15.7 secs Computing kpt #: 84 total cpu time spent up to now is 15.8 secs Computing kpt #: 85 total cpu time spent up to now is 16.0 secs Computing kpt #: 86 total cpu time spent up to now is 16.1 secs Computing kpt #: 87 total cpu time spent up to now is 16.2 secs Computing kpt #: 88 total cpu time spent up to now is 16.3 secs Computing kpt #: 89 total cpu time spent up to now is 16.4 secs Computing kpt #: 90 total cpu time spent up to now is 16.5 secs Computing kpt #: 91 total cpu time spent up to now is 16.7 secs Computing kpt #: 92 total cpu time spent up to now is 16.8 secs Computing kpt #: 93 total cpu time spent up to now is 16.9 secs Computing kpt #: 94 total cpu time spent up to now is 17.0 secs Computing kpt #: 95 total cpu time spent up to now is 17.1 secs Computing kpt #: 96 total cpu time spent up to now is 17.3 secs Computing kpt #: 97 total cpu time spent up to now is 17.4 secs Computing kpt #: 98 total cpu time spent up to now is 17.5 secs Computing kpt #: 99 total cpu time spent up to now is 17.7 secs Computing kpt #: 100 total cpu time spent up to now is 17.8 secs Computing kpt #: 101 total cpu time spent up to now is 17.9 secs Computing kpt #: 102 total cpu time spent up to now is 18.1 secs Computing kpt #: 103 total cpu time spent up to now is 18.2 secs Computing kpt #: 104 total cpu time spent up to now is 18.3 secs Computing kpt #: 105 total cpu time spent up to now is 18.5 secs Computing kpt #: 106 total cpu time spent up to now is 18.6 secs Computing kpt #: 107 total cpu time spent up to now is 18.8 secs Computing kpt #: 108 total cpu time spent up to now is 18.9 secs Computing kpt #: 109 total cpu time spent up to now is 19.0 secs Computing kpt #: 110 total cpu time spent up to now is 19.2 secs Computing kpt #: 111 total cpu time spent up to now is 19.3 secs Computing kpt #: 112 total cpu time spent up to now is 19.5 secs Computing kpt #: 113 total cpu time spent up to now is 19.6 secs Computing kpt #: 114 total cpu time spent up to now is 19.8 secs Computing kpt #: 115 total cpu time spent up to now is 19.9 secs Computing kpt #: 116 total cpu time spent up to now is 20.0 secs Computing kpt #: 117 total cpu time spent up to now is 20.2 secs Computing kpt #: 118 total cpu time spent up to now is 20.3 secs Computing kpt #: 119 total cpu time spent up to now is 20.5 secs Computing kpt #: 120 total cpu time spent up to now is 20.6 secs Computing kpt #: 121 total cpu time spent up to now is 20.7 secs Computing kpt #: 122 total cpu time spent up to now is 20.9 secs Computing kpt #: 123 total cpu time spent up to now is 21.0 secs Computing kpt #: 124 total cpu time spent up to now is 21.2 secs Computing kpt #: 125 total cpu time spent up to now is 21.4 secs Computing kpt #: 126 total cpu time spent up to now is 21.5 secs Computing kpt #: 127 total cpu time spent up to now is 21.7 secs Computing kpt #: 128 total cpu time spent up to now is 21.9 secs Computing kpt #: 129 total cpu time spent up to now is 22.1 secs Computing kpt #: 130 total cpu time spent up to now is 22.3 secs Computing kpt #: 131 total cpu time spent up to now is 22.5 secs Computing kpt #: 132 total cpu time spent up to now is 22.7 secs Computing kpt #: 133 total cpu time spent up to now is 22.9 secs Computing kpt #: 134 total cpu time spent up to now is 23.1 secs Computing kpt #: 135 total cpu time spent up to now is 23.4 secs Computing kpt #: 136 total cpu time spent up to now is 23.5 secs Computing kpt #: 137 total cpu time spent up to now is 23.6 secs Computing kpt #: 138 total cpu time spent up to now is 23.9 secs Computing kpt #: 139 total cpu time spent up to now is 24.1 secs Computing kpt #: 140 total cpu time spent up to now is 24.3 secs Computing kpt #: 141 total cpu time spent up to now is 24.5 secs Computing kpt #: 142 total cpu time spent up to now is 24.7 secs Computing kpt #: 143 total cpu time spent up to now is 24.9 secs Computing kpt #: 144 total cpu time spent up to now is 25.2 secs Computing kpt #: 145 total cpu time spent up to now is 25.4 secs Computing kpt #: 146 total cpu time spent up to now is 25.6 secs Computing kpt #: 147 total cpu time spent up to now is 25.8 secs Computing kpt #: 148 total cpu time spent up to now is 25.9 secs Computing kpt #: 149 total cpu time spent up to now is 26.1 secs Computing kpt #: 150 total cpu time spent up to now is 26.3 secs Computing kpt #: 151 total cpu time spent up to now is 26.5 secs Computing kpt #: 152 total cpu time spent up to now is 26.7 secs Computing kpt #: 153 total cpu time spent up to now is 26.9 secs Computing kpt #: 154 total cpu time spent up to now is 27.0 secs Computing kpt #: 155 total cpu time spent up to now is 27.2 secs Computing kpt #: 156 total cpu time spent up to now is 27.4 secs Computing kpt #: 157 total cpu time spent up to now is 27.5 secs Computing kpt #: 158 total cpu time spent up to now is 27.7 secs Computing kpt #: 159 total cpu time spent up to now is 27.9 secs Computing kpt #: 160 total cpu time spent up to now is 28.0 secs Computing kpt #: 161 total cpu time spent up to now is 28.2 secs Computing kpt #: 162 total cpu time spent up to now is 28.3 secs Computing kpt #: 163 total cpu time spent up to now is 28.5 secs Computing kpt #: 164 total cpu time spent up to now is 28.6 secs Computing kpt #: 165 total cpu time spent up to now is 28.8 secs Computing kpt #: 166 total cpu time spent up to now is 28.9 secs Computing kpt #: 167 total cpu time spent up to now is 29.0 secs Computing kpt #: 168 total cpu time spent up to now is 29.1 secs Computing kpt #: 169 total cpu time spent up to now is 29.2 secs Computing kpt #: 170 total cpu time spent up to now is 29.4 secs Computing kpt #: 171 total cpu time spent up to now is 29.5 secs Computing kpt #: 172 total cpu time spent up to now is 29.6 secs Computing kpt #: 173 total cpu time spent up to now is 29.7 secs Computing kpt #: 174 total cpu time spent up to now is 29.8 secs Computing kpt #: 175 total cpu time spent up to now is 30.0 secs Computing kpt #: 176 total cpu time spent up to now is 30.1 secs Computing kpt #: 177 total cpu time spent up to now is 30.2 secs Computing kpt #: 178 total cpu time spent up to now is 30.3 secs Computing kpt #: 179 total cpu time spent up to now is 30.5 secs Computing kpt #: 180 total cpu time spent up to now is 30.6 secs Computing kpt #: 181 total cpu time spent up to now is 30.7 secs Computing kpt #: 182 total cpu time spent up to now is 30.8 secs Computing kpt #: 183 total cpu time spent up to now is 31.0 secs Computing kpt #: 184 total cpu time spent up to now is 31.1 secs Computing kpt #: 185 total cpu time spent up to now is 31.2 secs Computing kpt #: 186 total cpu time spent up to now is 31.3 secs Computing kpt #: 187 total cpu time spent up to now is 31.4 secs Computing kpt #: 188 total cpu time spent up to now is 31.6 secs Computing kpt #: 189 total cpu time spent up to now is 31.7 secs Computing kpt #: 190 total cpu time spent up to now is 31.8 secs Computing kpt #: 191 total cpu time spent up to now is 31.9 secs Computing kpt #: 192 total cpu time spent up to now is 32.1 secs Computing kpt #: 193 total cpu time spent up to now is 32.2 secs Computing kpt #: 194 total cpu time spent up to now is 32.3 secs Computing kpt #: 195 total cpu time spent up to now is 32.5 secs Computing kpt #: 196 total cpu time spent up to now is 32.6 secs Computing kpt #: 197 total cpu time spent up to now is 32.8 secs Computing kpt #: 198 total cpu time spent up to now is 32.9 secs Computing kpt #: 199 total cpu time spent up to now is 33.0 secs Computing kpt #: 200 total cpu time spent up to now is 33.1 secs Computing kpt #: 201 total cpu time spent up to now is 33.3 secs Computing kpt #: 202 total cpu time spent up to now is 33.4 secs Computing kpt #: 203 total cpu time spent up to now is 33.5 secs Computing kpt #: 204 total cpu time spent up to now is 33.7 secs Computing kpt #: 205 total cpu time spent up to now is 33.8 secs Computing kpt #: 206 total cpu time spent up to now is 33.9 secs Computing kpt #: 207 total cpu time spent up to now is 34.0 secs Computing kpt #: 208 total cpu time spent up to now is 34.2 secs Computing kpt #: 209 total cpu time spent up to now is 34.3 secs Computing kpt #: 210 total cpu time spent up to now is 34.5 secs Computing kpt #: 211 total cpu time spent up to now is 34.6 secs Computing kpt #: 212 total cpu time spent up to now is 34.8 secs Computing kpt #: 213 total cpu time spent up to now is 34.9 secs Computing kpt #: 214 total cpu time spent up to now is 35.1 secs Computing kpt #: 215 total cpu time spent up to now is 35.2 secs Computing kpt #: 216 total cpu time spent up to now is 35.3 secs Computing kpt #: 217 total cpu time spent up to now is 35.4 secs Computing kpt #: 218 total cpu time spent up to now is 35.6 secs Computing kpt #: 219 total cpu time spent up to now is 35.7 secs Computing kpt #: 220 total cpu time spent up to now is 35.8 secs Computing kpt #: 221 total cpu time spent up to now is 36.0 secs Computing kpt #: 222 total cpu time spent up to now is 36.1 secs Computing kpt #: 223 total cpu time spent up to now is 36.2 secs Computing kpt #: 224 total cpu time spent up to now is 36.4 secs Computing kpt #: 225 total cpu time spent up to now is 36.5 secs Computing kpt #: 226 total cpu time spent up to now is 36.8 secs Computing kpt #: 227 total cpu time spent up to now is 36.9 secs Computing kpt #: 228 total cpu time spent up to now is 37.0 secs Computing kpt #: 229 total cpu time spent up to now is 37.2 secs Computing kpt #: 230 total cpu time spent up to now is 37.3 secs Computing kpt #: 231 total cpu time spent up to now is 37.4 secs Computing kpt #: 232 total cpu time spent up to now is 37.6 secs Computing kpt #: 233 total cpu time spent up to now is 37.7 secs Computing kpt #: 234 total cpu time spent up to now is 37.8 secs Computing kpt #: 235 total cpu time spent up to now is 37.9 secs Computing kpt #: 236 total cpu time spent up to now is 38.0 secs Computing kpt #: 237 total cpu time spent up to now is 38.2 secs Computing kpt #: 238 total cpu time spent up to now is 38.3 secs Computing kpt #: 239 total cpu time spent up to now is 38.4 secs Computing kpt #: 240 total cpu time spent up to now is 38.5 secs Computing kpt #: 241 total cpu time spent up to now is 38.6 secs Computing kpt #: 242 total cpu time spent up to now is 38.7 secs Computing kpt #: 243 total cpu time spent up to now is 38.9 secs Computing kpt #: 244 total cpu time spent up to now is 39.0 secs Computing kpt #: 245 total cpu time spent up to now is 39.1 secs Computing kpt #: 246 total cpu time spent up to now is 39.2 secs Computing kpt #: 247 total cpu time spent up to now is 39.3 secs Computing kpt #: 248 total cpu time spent up to now is 39.4 secs Computing kpt #: 249 total cpu time spent up to now is 39.5 secs Computing kpt #: 250 total cpu time spent up to now is 39.7 secs Computing kpt #: 251 total cpu time spent up to now is 39.8 secs Computing kpt #: 252 total cpu time spent up to now is 39.9 secs Computing kpt #: 253 total cpu time spent up to now is 40.0 secs Computing kpt #: 254 total cpu time spent up to now is 40.1 secs Computing kpt #: 255 total cpu time spent up to now is 40.3 secs Computing kpt #: 256 total cpu time spent up to now is 40.4 secs Computing kpt #: 257 total cpu time spent up to now is 40.5 secs Computing kpt #: 258 total cpu time spent up to now is 40.6 secs Computing kpt #: 259 total cpu time spent up to now is 40.8 secs Computing kpt #: 260 total cpu time spent up to now is 40.9 secs Computing kpt #: 261 total cpu time spent up to now is 41.0 secs Computing kpt #: 262 total cpu time spent up to now is 41.1 secs Computing kpt #: 263 total cpu time spent up to now is 41.2 secs Computing kpt #: 264 total cpu time spent up to now is 41.3 secs Computing kpt #: 265 total cpu time spent up to now is 41.4 secs Computing kpt #: 266 total cpu time spent up to now is 41.5 secs Computing kpt #: 267 total cpu time spent up to now is 41.6 secs Computing kpt #: 268 total cpu time spent up to now is 41.7 secs Computing kpt #: 269 total cpu time spent up to now is 41.8 secs Computing kpt #: 270 total cpu time spent up to now is 41.9 secs Computing kpt #: 271 total cpu time spent up to now is 42.0 secs Computing kpt #: 272 total cpu time spent up to now is 42.1 secs Computing kpt #: 273 total cpu time spent up to now is 42.2 secs Computing kpt #: 274 total cpu time spent up to now is 42.3 secs Computing kpt #: 275 total cpu time spent up to now is 42.4 secs Computing kpt #: 276 total cpu time spent up to now is 42.5 secs Computing kpt #: 277 total cpu time spent up to now is 42.6 secs Computing kpt #: 278 total cpu time spent up to now is 42.7 secs Computing kpt #: 279 total cpu time spent up to now is 42.8 secs Computing kpt #: 280 total cpu time spent up to now is 42.9 secs Computing kpt #: 281 total cpu time spent up to now is 43.0 secs Computing kpt #: 282 total cpu time spent up to now is 43.1 secs Computing kpt #: 283 total cpu time spent up to now is 43.2 secs Computing kpt #: 284 total cpu time spent up to now is 43.3 secs Computing kpt #: 285 total cpu time spent up to now is 43.4 secs Computing kpt #: 286 total cpu time spent up to now is 43.5 secs Computing kpt #: 287 total cpu time spent up to now is 43.6 secs Computing kpt #: 288 total cpu time spent up to now is 43.7 secs Computing kpt #: 289 total cpu time spent up to now is 43.8 secs Computing kpt #: 290 total cpu time spent up to now is 43.9 secs Computing kpt #: 291 total cpu time spent up to now is 44.0 secs Computing kpt #: 292 total cpu time spent up to now is 44.1 secs Computing kpt #: 293 total cpu time spent up to now is 44.2 secs Computing kpt #: 294 total cpu time spent up to now is 44.3 secs Computing kpt #: 295 total cpu time spent up to now is 44.5 secs Computing kpt #: 296 total cpu time spent up to now is 44.6 secs Computing kpt #: 297 total cpu time spent up to now is 44.8 secs Computing kpt #: 298 total cpu time spent up to now is 44.9 secs Computing kpt #: 299 total cpu time spent up to now is 45.0 secs Computing kpt #: 300 total cpu time spent up to now is 45.1 secs ethr = 6.25E-08, avg # of iterations = 22.8 total cpu time spent up to now is 45.1 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0548 -22.0548 -9.6526 -9.6526 -6.6384 -6.6384 -5.7530 -5.7530 -5.7530 -5.7530 2.5018 2.5018 3.0183 3.0183 3.0183 3.0183 7.1774 7.1774 8.5532 8.5532 8.5532 8.5532 12.9992 12.9992 k = 0.0000 0.0128-0.0000 ( 2777 PWs) bands (ev): -22.0548 -22.0548 -9.6526 -9.6526 -6.6384 -6.6384 -5.7532 -5.7532 -5.7529 -5.7529 2.5006 2.5006 3.0155 3.0155 3.0181 3.0181 7.1821 7.1821 8.5544 8.5544 8.5571 8.5571 12.9982 12.9994 k = 0.0000 0.0256-0.0000 ( 2777 PWs) bands (ev): -22.0547 -22.0547 -9.6526 -9.6526 -6.6384 -6.6384 -5.7537 -5.7537 -5.7526 -5.7526 2.4969 2.4969 3.0073 3.0073 3.0177 3.0177 7.1962 7.1962 8.5583 8.5583 8.5690 8.5690 12.9949 12.9949 k = 0.0000 0.0385-0.0000 ( 2785 PWs) bands (ev): -22.0545 -22.0545 -9.6526 -9.6526 -6.6385 -6.6385 -5.7545 -5.7545 -5.7522 -5.7522 2.4906 2.4906 2.9941 2.9941 3.0169 3.0169 7.2193 7.2193 8.5647 8.5647 8.5887 8.5887 12.9896 12.9896 k = 0.0000 0.0513-0.0000 ( 2777 PWs) bands (ev): -22.0543 -22.0543 -9.6525 -9.6525 -6.6386 -6.6386 -5.7556 -5.7556 -5.7516 -5.7516 2.4814 2.4814 2.9763 2.9763 3.0159 3.0159 7.2513 7.2513 8.5736 8.5736 8.6162 8.6162 12.9823 12.9823 k = 0.0000 0.0641-0.0000 ( 2777 PWs) bands (ev): -22.0539 -22.0539 -9.6525 -9.6525 -6.6387 -6.6387 -5.7570 -5.7570 -5.7508 -5.7508 2.4690 2.4690 2.9549 2.9549 3.0146 3.0146 7.2917 7.2917 8.5851 8.5851 8.6513 8.6513 12.9732 12.9732 k = 0.0000 0.0769-0.0000 ( 2765 PWs) bands (ev): -22.0535 -22.0535 -9.6524 -9.6524 -6.6389 -6.6389 -5.7587 -5.7587 -5.7498 -5.7498 2.4530 2.4530 2.9308 2.9308 3.0131 3.0131 7.3399 7.3399 8.5991 8.5991 8.6939 8.6939 12.9626 12.9626 k = 0.0000 0.0897-0.0000 ( 2777 PWs) bands (ev): -22.0531 -22.0531 -9.6523 -9.6523 -6.6391 -6.6391 -5.7606 -5.7606 -5.7487 -5.7487 2.4330 2.4330 2.9051 2.9051 3.0112 3.0112 7.3954 7.3954 8.6157 8.6157 8.7438 8.7438 12.9505 12.9505 k = 0.0000 0.1026-0.0000 ( 2777 PWs) bands (ev): -22.0525 -22.0525 -9.6523 -9.6523 -6.6393 -6.6393 -5.7628 -5.7628 -5.7475 -5.7475 2.4084 2.4084 2.8787 2.8787 3.0091 3.0091 7.4576 7.4576 8.6348 8.6348 8.8008 8.8008 12.9373 12.9373 k = 0.0000 0.1154-0.0000 ( 2777 PWs) bands (ev): -22.0520 -22.0520 -9.6522 -9.6522 -6.6395 -6.6395 -5.7652 -5.7652 -5.7460 -5.7460 2.3790 2.3790 2.8529 2.8529 3.0068 3.0068 7.5259 7.5259 8.6564 8.6564 8.8645 8.8645 12.9233 12.9233 k = 0.0000 0.1282-0.0000 ( 2765 PWs) bands (ev): -22.0513 -22.0513 -9.6522 -9.6522 -6.6398 -6.6398 -5.7678 -5.7678 -5.7445 -5.7445 2.3445 2.3445 2.8283 2.8283 3.0042 3.0042 7.5997 7.5997 8.6804 8.6804 8.9345 8.9345 12.9087 12.9087 k = 0.0000 0.1410-0.0000 ( 2773 PWs) bands (ev): -22.0506 -22.0506 -9.6521 -9.6521 -6.6401 -6.6401 -5.7706 -5.7706 -5.7428 -5.7428 2.3051 2.3051 2.8057 2.8057 3.0014 3.0014 7.6785 7.6785 8.7069 8.7069 9.0106 9.0106 12.8938 12.8938 k = 0.0000 0.1538-0.0000 ( 2773 PWs) bands (ev): -22.0499 -22.0499 -9.6521 -9.6521 -6.6404 -6.6404 -5.7734 -5.7734 -5.7410 -5.7410 2.2609 2.2609 2.7853 2.7853 2.9984 2.9984 7.7619 7.7619 8.7358 8.7358 9.0921 9.0921 12.8789 12.8789 k = 0.0000 0.1667-0.0000 ( 2765 PWs) bands (ev): -22.0491 -22.0491 -9.6520 -9.6520 -6.6407 -6.6407 -5.7764 -5.7764 -5.7391 -5.7391 2.2127 2.2127 2.7671 2.7671 2.9952 2.9952 7.8492 7.8492 8.7672 8.7672 9.1787 9.1787 12.8643 12.8643 k = 0.0000 0.1795-0.0000 ( 2781 PWs) bands (ev): -22.0483 -22.0483 -9.6520 -9.6520 -6.6410 -6.6410 -5.7795 -5.7795 -5.7372 -5.7372 2.1609 2.1609 2.7511 2.7511 2.9919 2.9919 7.9403 7.9403 8.8009 8.8009 9.2697 9.2697 12.8502 12.8502 k = 0.0000 0.1923-0.0000 ( 2781 PWs) bands (ev): -22.0474 -22.0474 -9.6520 -9.6520 -6.6413 -6.6413 -5.7826 -5.7826 -5.7351 -5.7351 2.1065 2.1065 2.7370 2.7370 2.9884 2.9884 8.0346 8.0346 8.8369 8.8369 9.3645 9.3645 12.8369 12.8369 k = 0.0000 0.2051-0.0000 ( 2773 PWs) bands (ev): -22.0465 -22.0465 -9.6520 -9.6520 -6.6417 -6.6417 -5.7857 -5.7857 -5.7330 -5.7330 2.0501 2.0501 2.7245 2.7245 2.9847 2.9847 8.1318 8.1318 8.8752 8.8752 9.4625 9.4625 12.8247 12.8247 k = 0.0000 0.2179-0.0000 ( 2765 PWs) bands (ev): -22.0456 -22.0456 -9.6521 -9.6521 -6.6420 -6.6420 -5.7888 -5.7888 -5.7308 -5.7308 1.9925 1.9925 2.7135 2.7135 2.9810 2.9810 8.2316 8.2316 8.9157 8.9157 9.5630 9.5630 12.8137 12.8137 k = 0.0000 0.2308-0.0000 ( 2761 PWs) bands (ev): -22.0447 -22.0447 -9.6521 -9.6521 -6.6424 -6.6424 -5.7919 -5.7919 -5.7286 -5.7286 1.9342 1.9342 2.7037 2.7037 2.9772 2.9772 8.3338 8.3338 8.9583 8.9583 9.6653 9.6653 12.8041 12.8041 k = 0.0000 0.2436-0.0000 ( 2777 PWs) bands (ev): -22.0438 -22.0438 -9.6522 -9.6522 -6.6427 -6.6427 -5.7949 -5.7949 -5.7263 -5.7263 1.8759 1.8759 2.6948 2.6948 2.9734 2.9734 8.4380 8.4380 9.0030 9.0030 9.7685 9.7685 12.7961 12.7961 k = 0.0000 0.2564-0.0000 ( 2777 PWs) bands (ev): -22.0429 -22.0429 -9.6524 -9.6524 -6.6431 -6.6431 -5.7979 -5.7979 -5.7241 -5.7241 1.8180 1.8180 2.6868 2.6868 2.9695 2.9695 8.5440 8.5440 9.0497 9.0497 9.8717 9.8717 12.7898 12.7898 k = 0.0000 0.2692-0.0000 ( 2761 PWs) bands (ev): -22.0419 -22.0419 -9.6525 -9.6525 -6.6434 -6.6434 -5.8007 -5.8007 -5.7218 -5.7218 1.7611 1.7611 2.6795 2.6795 2.9656 2.9656 8.6514 8.6514 9.0984 9.0984 9.9742 9.9742 12.7855 12.7855 k = 0.0000 0.2821-0.0000 ( 2765 PWs) bands (ev): -22.0410 -22.0410 -9.6526 -9.6526 -6.6437 -6.6437 -5.8035 -5.8035 -5.7196 -5.7196 1.7054 1.7054 2.6728 2.6728 2.9617 2.9617 8.7600 8.7600 9.1488 9.1488 10.0749 10.0749 12.7830 12.7830 k = 0.0000 0.2949-0.0000 ( 2757 PWs) bands (ev): -22.0401 -22.0401 -9.6528 -9.6528 -6.6441 -6.6441 -5.8061 -5.8061 -5.7174 -5.7174 1.6515 1.6515 2.6666 2.6666 2.9579 2.9579 8.8695 8.8695 9.2007 9.2007 10.1729 10.1729 12.7826 12.7826 k = 0.0000 0.3077-0.0000 ( 2754 PWs) bands (ev): -22.0392 -22.0392 -9.6530 -9.6530 -6.6444 -6.6444 -5.8086 -5.8086 -5.7152 -5.7152 1.5994 1.5994 2.6610 2.6610 2.9541 2.9541 8.9795 8.9795 9.2541 9.2541 10.2672 10.2672 12.7842 12.7842 k = 0.0000 0.3205-0.0000 ( 2754 PWs) bands (ev): -22.0384 -22.0384 -9.6532 -9.6532 -6.6446 -6.6446 -5.8109 -5.8109 -5.7131 -5.7131 1.5496 1.5496 2.6557 2.6557 2.9504 2.9504 9.0897 9.0897 9.3088 9.3088 10.3567 10.3567 12.7813 12.7814 k = 0.0000 0.3333-0.0000 ( 2754 PWs) bands (ev): -22.0375 -22.0375 -9.6534 -9.6534 -6.6449 -6.6449 -5.8131 -5.8131 -5.7111 -5.7111 1.5024 1.5024 2.6509 2.6509 2.9469 2.9469 9.1996 9.1996 9.3644 9.3644 10.4404 10.4404 12.6592 12.6592 k = 0.0000 0.3462-0.0000 ( 2762 PWs) bands (ev): -22.0368 -22.0368 -9.6536 -9.6536 -6.6451 -6.6451 -5.8151 -5.8151 -5.7092 -5.7092 1.4578 1.4578 2.6465 2.6465 2.9435 2.9435 9.3088 9.3088 9.4206 9.4206 10.5173 10.5173 12.5408 12.5408 k = 0.0000 0.3590-0.0000 ( 2762 PWs) bands (ev): -22.0360 -22.0360 -9.6539 -9.6539 -6.6454 -6.6454 -5.8170 -5.8170 -5.7074 -5.7074 1.4161 1.4161 2.6424 2.6424 2.9403 2.9403 9.4167 9.4167 9.4772 9.4772 10.5864 10.5864 12.4268 12.4268 k = 0.0000 0.3718-0.0000 ( 2774 PWs) bands (ev): -22.0353 -22.0353 -9.6541 -9.6541 -6.6456 -6.6456 -5.8187 -5.8187 -5.7057 -5.7057 1.3775 1.3775 2.6387 2.6387 2.9372 2.9372 9.5229 9.5229 9.5336 9.5336 10.6467 10.6467 12.3178 12.3178 k = 0.0000 0.3846-0.0000 ( 2774 PWs) bands (ev): -22.0347 -22.0347 -9.6543 -9.6543 -6.6458 -6.6458 -5.8203 -5.8203 -5.7041 -5.7041 1.3422 1.3422 2.6353 2.6353 2.9344 2.9344 9.5893 9.5893 9.6266 9.6266 10.6977 10.6977 12.2144 12.2144 k = 0.0000 0.3974-0.0000 ( 2778 PWs) bands (ev): -22.0341 -22.0341 -9.6545 -9.6545 -6.6459 -6.6459 -5.8217 -5.8217 -5.7027 -5.7027 1.3102 1.3102 2.6323 2.6323 2.9318 2.9318 9.6435 9.6435 9.7269 9.7269 10.7388 10.7388 12.1173 12.1173 k = 0.0000 0.4103-0.0000 ( 2774 PWs) bands (ev): -22.0336 -22.0336 -9.6547 -9.6547 -6.6460 -6.6460 -5.8229 -5.8229 -5.7014 -5.7014 1.2817 1.2817 2.6297 2.6297 2.9295 2.9295 9.6956 9.6956 9.8231 9.8231 10.7697 10.7697 12.0273 12.0273 k = 0.0000 0.4231-0.0000 ( 2774 PWs) bands (ev): -22.0331 -22.0331 -9.6549 -9.6549 -6.6462 -6.6462 -5.8239 -5.8239 -5.7002 -5.7002 1.2568 1.2568 2.6274 2.6274 2.9275 2.9275 9.7446 9.7446 9.9137 9.9137 10.7908 10.7908 11.9455 11.9455 k = 0.0000 0.4359-0.0000 ( 2774 PWs) bands (ev): -22.0327 -22.0327 -9.6551 -9.6551 -6.6463 -6.6463 -5.8248 -5.8248 -5.6992 -5.6992 1.2356 1.2356 2.6254 2.6254 2.9257 2.9257 9.7893 9.7893 9.9975 9.9975 10.8027 10.8027 11.8730 11.8730 k = 0.0000 0.4487-0.0000 ( 2774 PWs) bands (ev): -22.0324 -22.0324 -9.6552 -9.6552 -6.6463 -6.6463 -5.8255 -5.8255 -5.6984 -5.6984 1.2181 1.2181 2.6238 2.6238 2.9242 2.9242 9.8285 9.8285 10.0723 10.0723 10.8067 10.8067 11.8110 11.8110 k = 0.0000 0.4615-0.0000 ( 2758 PWs) bands (ev): -22.0321 -22.0321 -9.6553 -9.6553 -6.6464 -6.6464 -5.8260 -5.8260 -5.6978 -5.6978 1.2045 1.2045 2.6225 2.6225 2.9231 2.9231 9.8608 9.8608 10.1359 10.1359 10.8048 10.8048 11.7608 11.7608 k = 0.0000 0.4744-0.0000 ( 2762 PWs) bands (ev): -22.0319 -22.0319 -9.6554 -9.6554 -6.6464 -6.6464 -5.8264 -5.8264 -5.6973 -5.6973 1.1947 1.1947 2.6216 2.6216 2.9223 2.9223 9.8851 9.8851 10.1852 10.1852 10.7998 10.7998 11.7238 11.7238 k = 0.0000 0.4872-0.0000 ( 2762 PWs) bands (ev): -22.0318 -22.0318 -9.6554 -9.6554 -6.6465 -6.6465 -5.8267 -5.8267 -5.6971 -5.6971 1.1888 1.1888 2.6211 2.6211 2.9218 2.9218 9.9002 9.9002 10.2167 10.2167 10.7949 10.7949 11.7011 11.7011 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -22.0318 -22.0318 -9.6555 -9.6555 -6.6465 -6.6465 -5.8268 -5.8268 -5.6970 -5.6970 1.1869 1.1869 2.6209 2.6209 2.9216 2.9216 9.9053 9.9053 10.2276 10.2276 10.7929 10.7929 11.6935 11.6935 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -22.0318 -22.0318 -9.6555 -9.6555 -6.6465 -6.6465 -5.8268 -5.8268 -5.6970 -5.6970 1.1869 1.1869 2.6209 2.6209 2.9216 2.9216 9.9053 9.9053 10.2276 10.2276 10.7929 10.7929 11.6935 11.6935 k = 0.0128 0.5000-0.0000 ( 2762 PWs) bands (ev): -22.0317 -22.0317 -9.6551 -9.6551 -6.6467 -6.6467 -5.8271 -5.8271 -5.6973 -5.6973 1.1879 1.1879 2.6203 2.6203 2.9209 2.9209 9.9060 9.9060 10.2276 10.2276 10.7905 10.7905 11.6937 11.6937 k = 0.0256 0.5000-0.0000 ( 2758 PWs) bands (ev): -22.0316 -22.0316 -9.6542 -9.6542 -6.6476 -6.6476 -5.8280 -5.8280 -5.6983 -5.6983 1.1911 1.1911 2.6184 2.6184 2.9189 2.9189 9.9079 9.9079 10.2274 10.2274 10.7836 10.7836 11.6947 11.6947 k = 0.0385 0.5000-0.0000 ( 2756 PWs) bands (ev): -22.0314 -22.0314 -9.6527 -9.6527 -6.6490 -6.6490 -5.8296 -5.8296 -5.6999 -5.6999 1.1965 1.1965 2.6152 2.6152 2.9157 2.9157 9.9104 9.9104 10.2266 10.2266 10.7729 10.7729 11.6971 11.6971 k = 0.0513 0.5000-0.0000 ( 2760 PWs) bands (ev): -22.0312 -22.0312 -9.6505 -9.6505 -6.6509 -6.6509 -5.8318 -5.8318 -5.7020 -5.7020 1.2039 1.2039 2.6104 2.6104 2.9115 2.9115 9.9126 9.9126 10.2248 10.2248 10.7597 10.7597 11.7022 11.7022 k = 0.0641 0.5000-0.0000 ( 2768 PWs) bands (ev): -22.0309 -22.0309 -9.6478 -9.6478 -6.6534 -6.6534 -5.8347 -5.8347 -5.7047 -5.7047 1.2133 1.2133 2.6040 2.6040 2.9068 2.9068 9.9133 9.9133 10.2210 10.2210 10.7461 10.7461 11.7116 11.7116 k = 0.0769 0.5000-0.0000 ( 2764 PWs) bands (ev): -22.0306 -22.0306 -9.6445 -9.6445 -6.6564 -6.6564 -5.8383 -5.8383 -5.7078 -5.7078 1.2247 1.2247 2.5956 2.5956 2.9018 2.9018 9.9108 9.9108 10.2146 10.2146 10.7343 10.7343 11.7267 11.7267 k = 0.0897 0.5000-0.0000 ( 2760 PWs) bands (ev): -22.0301 -22.0301 -9.6406 -9.6406 -6.6599 -6.6599 -5.8427 -5.8427 -5.7113 -5.7113 1.2381 1.2381 2.5850 2.5850 2.8970 2.8970 9.9031 9.9031 10.2048 10.2048 10.7271 10.7271 11.7489 11.7489 k = 0.1026 0.5000-0.0000 ( 2764 PWs) bands (ev): -22.0297 -22.0297 -9.6362 -9.6362 -6.6640 -6.6640 -5.8478 -5.8478 -5.7150 -5.7150 1.2532 1.2532 2.5721 2.5721 2.8927 2.8927 9.8884 9.8884 10.1908 10.1908 10.7270 10.7270 11.7794 11.7794 k = 0.1154 0.5000-0.0000 ( 2768 PWs) bands (ev): -22.0291 -22.0291 -9.6313 -9.6313 -6.6685 -6.6685 -5.8537 -5.8537 -5.7189 -5.7189 1.2700 1.2700 2.5567 2.5567 2.8892 2.8892 9.8651 9.8651 10.1723 10.1723 10.7365 10.7365 11.8191 11.8191 k = 0.1282 0.5000-0.0000 ( 2764 PWs) bands (ev): -22.0285 -22.0285 -9.6259 -9.6259 -6.6736 -6.6736 -5.8604 -5.8604 -5.7228 -5.7228 1.2885 1.2885 2.5388 2.5388 2.8869 2.8869 9.8325 9.8325 10.1492 10.1492 10.7571 10.7571 11.8684 11.8684 k = 0.1410 0.5000-0.0000 ( 2760 PWs) bands (ev): -22.0279 -22.0279 -9.6200 -9.6200 -6.6790 -6.6790 -5.8680 -5.8680 -5.7268 -5.7268 1.3084 1.3084 2.5185 2.5185 2.8859 2.8859 9.7905 9.7905 10.1215 10.1215 10.7895 10.7895 11.9273 11.9273 k = 0.1538 0.5000-0.0000 ( 2756 PWs) bands (ev): -22.0272 -22.0272 -9.6137 -9.6137 -6.6849 -6.6849 -5.8762 -5.8762 -5.7306 -5.7306 1.3297 1.3297 2.4961 2.4961 2.8861 2.8861 9.7400 9.7400 10.0895 10.0895 10.8335 10.8335 11.9954 11.9954 k = 0.1667 0.5000-0.0000 ( 2762 PWs) bands (ev): -22.0265 -22.0265 -9.6069 -9.6069 -6.6912 -6.6912 -5.8853 -5.8853 -5.7344 -5.7344 1.3521 1.3521 2.4716 2.4716 2.8877 2.8877 9.6822 9.6822 10.0538 10.0538 10.8886 10.8886 12.0716 12.0716 k = 0.1795 0.5000-0.0000 ( 2754 PWs) bands (ev): -22.0258 -22.0258 -9.5999 -9.5999 -6.6979 -6.6979 -5.8950 -5.8950 -5.7380 -5.7380 1.3757 1.3757 2.4455 2.4455 2.8904 2.8904 9.6184 9.6184 10.0150 10.0150 10.9538 10.9538 12.1509 12.1509 k = 0.1923 0.5000-0.0000 ( 2758 PWs) bands (ev): -22.0250 -22.0250 -9.5925 -9.5925 -6.7049 -6.7049 -5.9053 -5.9053 -5.7413 -5.7413 1.4001 1.4001 2.4180 2.4180 2.8943 2.8943 9.5501 9.5501 9.9736 9.9736 11.0285 11.0285 12.1409 12.1409 k = 0.2051 0.5000-0.0000 ( 2758 PWs) bands (ev): -22.0242 -22.0242 -9.5848 -9.5848 -6.7123 -6.7123 -5.9162 -5.9162 -5.7445 -5.7445 1.4253 1.4253 2.3896 2.3896 2.8992 2.8992 9.4784 9.4784 9.9303 9.9303 11.1116 11.1116 12.0628 12.0628 k = 0.2179 0.5000-0.0000 ( 2758 PWs) bands (ev): -22.0234 -22.0234 -9.5769 -9.5769 -6.7198 -6.7198 -5.9275 -5.9275 -5.7474 -5.7474 1.4510 1.4510 2.3606 2.3606 2.9049 2.9049 9.4045 9.4045 9.8857 9.8857 11.2027 11.2027 11.9791 11.9791 k = 0.2308 0.5000-0.0000 ( 2764 PWs) bands (ev): -22.0225 -22.0225 -9.5689 -9.5689 -6.7276 -6.7276 -5.9391 -5.9391 -5.7502 -5.7502 1.4771 1.4771 2.3312 2.3312 2.9113 2.9113 9.3292 9.3292 9.8403 9.8403 11.3010 11.3010 11.8947 11.8947 k = 0.2436 0.5000-0.0000 ( 2760 PWs) bands (ev): -22.0217 -22.0217 -9.5607 -9.5607 -6.7356 -6.7356 -5.9510 -5.9510 -5.7527 -5.7527 1.5033 1.5033 2.3019 2.3019 2.9184 2.9184 9.2535 9.2535 9.7947 9.7947 11.4061 11.4061 11.8128 11.8128 k = 0.2564 0.5000-0.0000 ( 2760 PWs) bands (ev): -22.0208 -22.0208 -9.5524 -9.5524 -6.7436 -6.7436 -5.9630 -5.9630 -5.7550 -5.7550 1.5295 1.5295 2.2729 2.2729 2.9259 2.9259 9.1779 9.1779 9.7492 9.7492 11.5171 11.5171 11.7343 11.7343 k = 0.2692 0.5000-0.0000 ( 2762 PWs) bands (ev): -22.0200 -22.0200 -9.5441 -9.5441 -6.7518 -6.7518 -5.9750 -5.9750 -5.7572 -5.7572 1.5554 1.5554 2.2445 2.2445 2.9337 2.9337 9.1031 9.1031 9.7042 9.7042 11.6298 11.6298 11.6602 11.6602 k = 0.2821 0.5000-0.0000 ( 2750 PWs) bands (ev): -22.0191 -22.0191 -9.5358 -9.5358 -6.7599 -6.7599 -5.9870 -5.9870 -5.7591 -5.7591 1.5809 1.5809 2.2170 2.2170 2.9418 2.9418 9.0297 9.0297 9.6602 9.6602 11.5878 11.5878 11.6207 11.6207 k = 0.2949 0.5000-0.0000 ( 2754 PWs) bands (ev): -22.0183 -22.0183 -9.5276 -9.5276 -6.7680 -6.7680 -5.9989 -5.9989 -5.7609 -5.7609 1.6056 1.6056 2.1906 2.1906 2.9501 2.9501 8.9582 8.9582 9.6173 9.6173 11.5205 11.5205 11.5549 11.5549 k = 0.3077 0.5000-0.0000 ( 2758 PWs) bands (ev): -22.0175 -22.0175 -9.5195 -9.5195 -6.7760 -6.7760 -6.0105 -6.0105 -5.7625 -5.7625 1.6293 1.6293 2.1657 2.1657 2.9584 2.9584 8.8889 8.8889 9.5760 9.5760 11.4570 11.4570 11.4911 11.4911 k = 0.3205 0.5000-0.0000 ( 2756 PWs) bands (ev): -22.0167 -22.0167 -9.5117 -9.5117 -6.7838 -6.7838 -6.0218 -6.0218 -5.7640 -5.7640 1.6518 1.6518 2.1425 2.1425 2.9666 2.9666 8.8222 8.8222 9.5364 9.5364 11.3974 11.3974 11.4303 11.4303 k = 0.3333 0.5000-0.0000 ( 2746 PWs) bands (ev): -22.0160 -22.0160 -9.5041 -9.5041 -6.7914 -6.7914 -6.0327 -6.0327 -5.7653 -5.7653 1.6727 1.6727 2.1212 2.1212 2.9747 2.9747 8.7587 8.7587 9.4987 9.4987 11.3418 11.3418 11.3728 11.3728 k = 0.3462 0.5000-0.0000 ( 2754 PWs) bands (ev): -22.0153 -22.0153 -9.4967 -9.4967 -6.7987 -6.7987 -6.0431 -6.0431 -5.7666 -5.7666 1.6919 1.6919 2.1020 2.1020 2.9826 2.9826 8.6984 8.6984 9.4632 9.4632 11.2901 11.2901 11.3188 11.3188 k = 0.3590 0.5000-0.0000 ( 2754 PWs) bands (ev): -22.0146 -22.0146 -9.4898 -9.4898 -6.8056 -6.8056 -6.0529 -6.0529 -5.7676 -5.7676 1.7091 1.7091 2.0852 2.0852 2.9902 2.9902 8.6419 8.6419 9.4299 9.4299 11.2424 11.2424 11.2686 11.2686 k = 0.3718 0.5000-0.0000 ( 2754 PWs) bands (ev): -22.0140 -22.0140 -9.4832 -9.4832 -6.8122 -6.8122 -6.0621 -6.0621 -5.7686 -5.7686 1.7240 1.7240 2.0709 2.0709 2.9974 2.9974 8.5893 8.5893 9.3991 9.3991 11.1987 11.1987 11.2222 11.2222 k = 0.3846 0.5000-0.0000 ( 2746 PWs) bands (ev): -22.0134 -22.0134 -9.4771 -9.4771 -6.8183 -6.8183 -6.0706 -6.0706 -5.7694 -5.7694 1.7365 1.7365 2.0593 2.0593 3.0042 3.0042 8.5409 8.5409 9.3709 9.3709 11.1590 11.1590 11.1799 11.1799 k = 0.3974 0.5000-0.0000 ( 2746 PWs) bands (ev): -22.0128 -22.0128 -9.4715 -9.4715 -6.8239 -6.8239 -6.0784 -6.0784 -5.7702 -5.7702 1.7466 1.7466 2.0502 2.0502 3.0104 3.0104 8.4969 8.4969 9.3454 9.3454 11.1233 11.1233 11.1418 11.1418 k = 0.4103 0.5000-0.0000 ( 2740 PWs) bands (ev): -22.0123 -22.0123 -9.4665 -9.4665 -6.8290 -6.8290 -6.0854 -6.0854 -5.7708 -5.7708 1.7543 1.7543 2.0435 2.0435 3.0161 3.0161 8.4576 8.4576 9.3226 9.3226 11.0917 11.0917 11.1081 11.1081 k = 0.4231 0.5000-0.0000 ( 2732 PWs) bands (ev): -22.0119 -22.0119 -9.4620 -9.4620 -6.8335 -6.8335 -6.0915 -6.0915 -5.7714 -5.7714 1.7599 1.7599 2.0389 2.0389 3.0211 3.0211 8.4232 8.4232 9.3028 9.3028 11.0641 11.0641 11.0788 11.0788 k = 0.4359 0.5000-0.0000 ( 2734 PWs) bands (ev): -22.0115 -22.0115 -9.4582 -9.4582 -6.8373 -6.8373 -6.0968 -6.0968 -5.7718 -5.7718 1.7638 1.7638 2.0361 2.0361 3.0255 3.0255 8.3938 8.3938 9.2858 9.2858 11.0406 11.0406 11.0540 11.0540 k = 0.4487 0.5000-0.0000 ( 2736 PWs) bands (ev): -22.0112 -22.0112 -9.4550 -9.4550 -6.8405 -6.8405 -6.1012 -6.1012 -5.7722 -5.7722 1.7662 1.7662 2.0346 2.0346 3.0291 3.0291 8.3695 8.3695 9.2719 9.2719 11.0212 11.0212 11.0337 11.0337 k = 0.4615 0.5000-0.0000 ( 2732 PWs) bands (ev): -22.0110 -22.0110 -9.4525 -9.4525 -6.8431 -6.8431 -6.1046 -6.1046 -5.7725 -5.7725 1.7676 1.7676 2.0340 2.0340 3.0319 3.0319 8.3505 8.3505 9.2610 9.2610 11.0059 11.0059 11.0181 11.0181 k = 0.4744 0.5000-0.0000 ( 2736 PWs) bands (ev): -22.0108 -22.0108 -9.4507 -9.4507 -6.8449 -6.8449 -6.1071 -6.1071 -5.7727 -5.7727 1.7683 1.7683 2.0339 2.0339 3.0340 3.0340 8.3368 8.3368 9.2532 9.2532 10.9949 10.9949 11.0069 11.0069 k = 0.4872 0.5000-0.0000 ( 2748 PWs) bands (ev): -22.0107 -22.0107 -9.4496 -9.4496 -6.8460 -6.8460 -6.1085 -6.1085 -5.7728 -5.7728 1.7686 1.7686 2.0339 2.0339 3.0352 3.0352 8.3286 8.3286 9.2485 9.2485 10.9883 10.9883 11.0002 11.0002 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -22.0107 -22.0107 -9.4492 -9.4492 -6.8464 -6.8464 -6.1090 -6.1090 -5.7729 -5.7729 1.7687 1.7687 2.0339 2.0339 3.0356 3.0356 8.3258 8.3258 9.2469 9.2469 10.9861 10.9861 10.9980 10.9980 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -22.0107 -22.0107 -9.4492 -9.4492 -6.8464 -6.8464 -6.1090 -6.1090 -5.7729 -5.7729 1.7687 1.7687 2.0339 2.0339 3.0356 3.0356 8.3258 8.3258 9.2469 9.2469 10.9861 10.9861 10.9980 10.9980 k = 0.4909 0.4909-0.0000 ( 2744 PWs) bands (ev): -22.0107 -22.0107 -9.4496 -9.4496 -6.8460 -6.8460 -6.1085 -6.1085 -5.7728 -5.7728 1.7686 1.7686 2.0339 2.0339 3.0352 3.0352 8.3286 8.3286 9.2485 9.2485 10.9882 10.9882 11.0003 11.0003 k = 0.4818 0.4818-0.0000 ( 2736 PWs) bands (ev): -22.0108 -22.0108 -9.4507 -9.4507 -6.8449 -6.8449 -6.1070 -6.1070 -5.7727 -5.7727 1.7684 1.7684 2.0338 2.0338 3.0340 3.0340 8.3368 8.3368 9.2532 9.2532 10.9935 10.9935 11.0083 11.0083 k = 0.4727 0.4727-0.0000 ( 2736 PWs) bands (ev): -22.0110 -22.0110 -9.4525 -9.4525 -6.8431 -6.8431 -6.1046 -6.1046 -5.7725 -5.7725 1.7679 1.7679 2.0337 2.0337 3.0319 3.0319 8.3505 8.3505 9.2611 9.2611 11.0006 11.0006 11.0236 11.0236 k = 0.4636 0.4636-0.0000 ( 2742 PWs) bands (ev): -22.0112 -22.0112 -9.4550 -9.4550 -6.8405 -6.8405 -6.1011 -6.1011 -5.7722 -5.7722 1.7672 1.7672 2.0338 2.0338 3.0291 3.0291 8.3693 8.3693 9.2719 9.2719 11.0092 11.0092 11.0460 11.0460 k = 0.4545 0.4545-0.0000 ( 2740 PWs) bands (ev): -22.0116 -22.0116 -9.4582 -9.4582 -6.8374 -6.8374 -6.0968 -6.0968 -5.7719 -5.7719 1.7662 1.7662 2.0342 2.0342 3.0255 3.0255 8.3931 8.3931 9.2857 9.2857 11.0198 11.0198 11.0753 11.0753 k = 0.4455 0.4455-0.0000 ( 2750 PWs) bands (ev): -22.0119 -22.0119 -9.4620 -9.4620 -6.8335 -6.8335 -6.0915 -6.0915 -5.7714 -5.7714 1.7649 1.7649 2.0349 2.0349 3.0212 3.0212 8.4216 8.4216 9.3023 9.3023 11.0324 11.0324 11.1112 11.1112 k = 0.4364 0.4364-0.0000 ( 2748 PWs) bands (ev): -22.0124 -22.0124 -9.4664 -9.4664 -6.8291 -6.8291 -6.0853 -6.0853 -5.7709 -5.7709 1.7632 1.7632 2.0363 2.0363 3.0162 3.0162 8.4545 8.4545 9.3217 9.3217 11.0472 11.0472 11.1534 11.1534 k = 0.4273 0.4273-0.0000 ( 2744 PWs) bands (ev): -22.0129 -22.0129 -9.4714 -9.4714 -6.8241 -6.8241 -6.0784 -6.0784 -5.7703 -5.7703 1.7612 1.7612 2.0385 2.0385 3.0107 3.0107 8.4913 8.4913 9.3435 9.3435 11.0642 11.0642 11.2020 11.2020 k = 0.4182 0.4182-0.0000 ( 2742 PWs) bands (ev): -22.0134 -22.0134 -9.4769 -9.4769 -6.8187 -6.8187 -6.0706 -6.0706 -5.7695 -5.7695 1.7588 1.7588 2.0417 2.0417 3.0047 3.0047 8.5316 8.5316 9.3675 9.3675 11.0834 11.0834 11.2567 11.2567 k = 0.4091 0.4091-0.0000 ( 2744 PWs) bands (ev): -22.0141 -22.0141 -9.4828 -9.4828 -6.8128 -6.8128 -6.0622 -6.0622 -5.7688 -5.7688 1.7562 1.7562 2.0459 2.0459 2.9982 2.9982 8.5748 8.5748 9.3934 9.3934 11.1048 11.1048 11.3174 11.3174 k = 0.4000 0.4000-0.0000 ( 2740 PWs) bands (ev): -22.0147 -22.0147 -9.4891 -9.4891 -6.8065 -6.8065 -6.0530 -6.0530 -5.7679 -5.7679 1.7533 1.7533 2.0514 2.0514 2.9913 2.9913 8.6204 8.6204 9.4207 9.4207 11.1283 11.1283 11.3839 11.3839 k = 0.3909 0.3909-0.0000 ( 2744 PWs) bands (ev): -22.0155 -22.0155 -9.4958 -9.4958 -6.7999 -6.7999 -6.0434 -6.0434 -5.7669 -5.7669 1.7504 1.7504 2.0582 2.0582 2.9842 2.9842 8.6678 8.6678 9.4490 9.4490 11.1540 11.1540 11.4560 11.4560 k = 0.3818 0.3818-0.0000 ( 2744 PWs) bands (ev): -22.0163 -22.0163 -9.5028 -9.5028 -6.7930 -6.7930 -6.0332 -6.0332 -5.7658 -5.7658 1.7476 1.7476 2.0663 2.0663 2.9768 2.9768 8.7163 8.7163 9.4776 9.4776 11.1818 11.1818 11.5336 11.5336 k = 0.3727 0.3727-0.0000 ( 2736 PWs) bands (ev): -22.0171 -22.0171 -9.5100 -9.5100 -6.7859 -6.7859 -6.0225 -6.0225 -5.7647 -5.7647 1.7450 1.7450 2.0759 2.0759 2.9694 2.9694 8.7653 8.7653 9.5058 9.5058 11.2117 11.2117 11.6164 11.6164 k = 0.3636 0.3636-0.0000 ( 2736 PWs) bands (ev): -22.0180 -22.0180 -9.5173 -9.5173 -6.7786 -6.7786 -6.0116 -6.0116 -5.7634 -5.7634 1.7429 1.7429 2.0867 2.0867 2.9619 2.9619 8.8141 8.8141 9.5327 9.5327 11.2436 11.2436 11.7041 11.7041 k = 0.3545 0.3545-0.0000 ( 2740 PWs) bands (ev): -22.0190 -22.0190 -9.5248 -9.5248 -6.7713 -6.7713 -6.0003 -6.0003 -5.7621 -5.7621 1.7416 1.7416 2.0990 2.0990 2.9545 2.9545 8.8618 8.8618 9.5575 9.5575 11.2775 11.2775 11.7964 11.7964 k = 0.3455 0.3455-0.0000 ( 2744 PWs) bands (ev): -22.0200 -22.0200 -9.5324 -9.5324 -6.7638 -6.7638 -5.9889 -5.9889 -5.7607 -5.7607 1.7411 1.7411 2.1125 2.1125 2.9471 2.9471 8.9077 8.9077 9.5791 9.5791 11.3135 11.3135 11.8922 11.8922 k = 0.3364 0.3364-0.0000 ( 2748 PWs) bands (ev): -22.0210 -22.0210 -9.5399 -9.5399 -6.7564 -6.7564 -5.9774 -5.9774 -5.7592 -5.7592 1.7418 1.7418 2.1273 2.1273 2.9400 2.9400 8.9509 8.9509 9.5966 9.5966 11.3514 11.3514 11.9240 11.9240 k = 0.3273 0.3273-0.0000 ( 2746 PWs) bands (ev): -22.0221 -22.0221 -9.5475 -9.5475 -6.7490 -6.7490 -5.9658 -5.9658 -5.7577 -5.7577 1.7439 1.7439 2.1434 2.1434 2.9332 2.9332 8.9905 8.9905 9.6090 9.6090 11.3911 11.3911 11.7886 11.7886 k = 0.3182 0.3182-0.0000 ( 2750 PWs) bands (ev): -22.0232 -22.0232 -9.5549 -9.5549 -6.7416 -6.7416 -5.9543 -5.9543 -5.7561 -5.7561 1.7475 1.7475 2.1605 2.1605 2.9267 2.9267 9.0255 9.0255 9.6157 9.6157 11.4327 11.4327 11.6497 11.6497 k = 0.3091 0.3091-0.0000 ( 2746 PWs) bands (ev): -22.0244 -22.0244 -9.5622 -9.5622 -6.7344 -6.7344 -5.9429 -5.9429 -5.7544 -5.7544 1.7529 1.7529 2.1789 2.1789 2.9206 2.9206 9.0548 9.0548 9.6162 9.6162 11.4753 11.4753 11.5117 11.5117 k = 0.3000 0.3000-0.0000 ( 2740 PWs) bands (ev): -22.0255 -22.0255 -9.5693 -9.5693 -6.7273 -6.7273 -5.9317 -5.9317 -5.7527 -5.7527 1.7601 1.7601 2.1982 2.1982 2.9150 2.9150 9.0771 9.0771 9.6106 9.6106 11.3726 11.3726 11.5217 11.5217 k = 0.2909 0.2909-0.0000 ( 2740 PWs) bands (ev): -22.0267 -22.0267 -9.5762 -9.5762 -6.7204 -6.7204 -5.9207 -5.9207 -5.7510 -5.7510 1.7693 1.7693 2.2186 2.2186 2.9099 2.9099 9.0911 9.0911 9.5992 9.5992 11.2358 11.2358 11.5684 11.5684 k = 0.2818 0.2818-0.0000 ( 2748 PWs) bands (ev): -22.0279 -22.0279 -9.5829 -9.5829 -6.7138 -6.7138 -5.9100 -5.9100 -5.7493 -5.7493 1.7806 1.7806 2.2399 2.2399 2.9054 2.9054 9.0955 9.0955 9.5828 9.5828 11.1002 11.1002 11.6167 11.6167 k = 0.2727 0.2727-0.0000 ( 2744 PWs) bands (ev): -22.0292 -22.0292 -9.5893 -9.5893 -6.7073 -6.7073 -5.8997 -5.8997 -5.7476 -5.7476 1.7942 1.7942 2.2622 2.2622 2.9015 2.9015 9.0891 9.0891 9.5625 9.5625 10.9659 10.9659 11.6666 11.6666 k = 0.2636 0.2636-0.0000 ( 2744 PWs) bands (ev): -22.0304 -22.0304 -9.5954 -9.5954 -6.7011 -6.7011 -5.8896 -5.8896 -5.7460 -5.7460 1.8100 1.8100 2.2853 2.2853 2.8983 2.8983 9.0711 9.0711 9.5390 9.5390 10.8333 10.8333 11.7179 11.7179 k = 0.2545 0.2545-0.0000 ( 2748 PWs) bands (ev): -22.0317 -22.0317 -9.6012 -9.6012 -6.6952 -6.6952 -5.8800 -5.8800 -5.7444 -5.7444 1.8280 1.8280 2.3092 2.3092 2.8957 2.8957 9.0412 9.0412 9.5130 9.5130 10.7024 10.7024 11.7706 11.7706 k = 0.2455 0.2455-0.0000 ( 2750 PWs) bands (ev): -22.0329 -22.0329 -9.6067 -9.6067 -6.6896 -6.6896 -5.8708 -5.8708 -5.7430 -5.7430 1.8484 1.8484 2.3338 2.3338 2.8939 2.8939 8.9999 8.9999 9.4848 9.4848 10.5736 10.5736 11.8244 11.8244 k = 0.2364 0.2364-0.0000 ( 2750 PWs) bands (ev): -22.0342 -22.0342 -9.6118 -9.6118 -6.6843 -6.6843 -5.8619 -5.8619 -5.7416 -5.7416 1.8710 1.8710 2.3591 2.3591 2.8928 2.8928 8.9480 8.9480 9.4542 9.4542 10.4469 10.4469 11.8794 11.8794 k = 0.2273 0.2273-0.0000 ( 2750 PWs) bands (ev): -22.0355 -22.0355 -9.6166 -9.6166 -6.6793 -6.6793 -5.8535 -5.8535 -5.7405 -5.7405 1.8957 1.8957 2.3851 2.3851 2.8925 2.8925 8.8869 8.8869 9.4207 9.4207 10.3226 10.3226 11.9353 11.9353 k = 0.2182 0.2182-0.0000 ( 2744 PWs) bands (ev): -22.0367 -22.0367 -9.6211 -9.6211 -6.6746 -6.6746 -5.8455 -5.8455 -5.7394 -5.7394 1.9226 1.9226 2.4117 2.4117 2.8929 2.8929 8.8180 8.8180 9.3842 9.3842 10.2008 10.2008 11.9921 11.9921 k = 0.2091 0.2091-0.0000 ( 2744 PWs) bands (ev): -22.0379 -22.0379 -9.6252 -9.6252 -6.6703 -6.6703 -5.8378 -5.8378 -5.7386 -5.7386 1.9513 1.9513 2.4389 2.4389 2.8941 2.8941 8.7427 8.7427 9.3446 9.3446 10.0818 10.0818 12.0495 12.0495 k = 0.2000 0.2000-0.0000 ( 2744 PWs) bands (ev): -22.0392 -22.0392 -9.6289 -9.6289 -6.6662 -6.6662 -5.8306 -5.8306 -5.7380 -5.7380 1.9818 1.9818 2.4666 2.4666 2.8961 2.8961 8.6623 8.6623 9.3018 9.3018 9.9657 9.9657 12.1075 12.1075 k = 0.1909 0.1909-0.0000 ( 2752 PWs) bands (ev): -22.0404 -22.0404 -9.6323 -9.6323 -6.6626 -6.6626 -5.8237 -5.8237 -5.7376 -5.7376 2.0139 2.0139 2.4948 2.4948 2.8988 2.8988 8.5777 8.5777 9.2564 9.2564 9.8527 9.8527 12.1659 12.1659 k = 0.1818 0.1818-0.0000 ( 2754 PWs) bands (ev): -22.0416 -22.0416 -9.6353 -9.6353 -6.6592 -6.6592 -5.8172 -5.8172 -5.7374 -5.7374 2.0472 2.0472 2.5234 2.5234 2.9023 2.9023 8.4900 8.4900 9.2088 9.2088 9.7431 9.7431 12.2243 12.2243 k = 0.1727 0.1727-0.0000 ( 2758 PWs) bands (ev): -22.0427 -22.0427 -9.6381 -9.6381 -6.6562 -6.6562 -5.8110 -5.8110 -5.7375 -5.7375 2.0816 2.0816 2.5526 2.5526 2.9065 2.9065 8.4000 8.4000 9.1596 9.1596 9.6370 9.6370 12.2828 12.2828 k = 0.1636 0.1636-0.0000 ( 2754 PWs) bands (ev): -22.0438 -22.0438 -9.6405 -9.6405 -6.6534 -6.6534 -5.8051 -5.8051 -5.7377 -5.7377 2.1166 2.1166 2.5821 2.5821 2.9115 2.9115 8.3084 8.3084 9.1095 9.1095 9.5346 9.5346 12.3410 12.3410 k = 0.1545 0.1545-0.0000 ( 2766 PWs) bands (ev): -22.0449 -22.0449 -9.6426 -9.6426 -6.6510 -6.6510 -5.7996 -5.7996 -5.7382 -5.7382 2.1520 2.1520 2.6121 2.6121 2.9170 2.9170 8.2160 8.2160 9.0591 9.0591 9.4361 9.4361 12.3987 12.3987 k = 0.1455 0.1455-0.0000 ( 2771 PWs) bands (ev): -22.0460 -22.0460 -9.6445 -9.6445 -6.6489 -6.6489 -5.7944 -5.7944 -5.7388 -5.7388 2.1873 2.1873 2.6424 2.6424 2.9232 2.9232 8.1234 8.1234 9.0090 9.0090 9.3418 9.3418 12.4556 12.4556 k = 0.1364 0.1364-0.0000 ( 2763 PWs) bands (ev): -22.0470 -22.0470 -9.6461 -9.6461 -6.6470 -6.6470 -5.7895 -5.7895 -5.7396 -5.7396 2.2221 2.2221 2.6732 2.6732 2.9300 2.9300 8.0315 8.0315 8.9599 8.9599 9.2519 9.2519 12.5115 12.5115 k = 0.1273 0.1273-0.0000 ( 2759 PWs) bands (ev): -22.0479 -22.0479 -9.6474 -9.6474 -6.6454 -6.6454 -5.7849 -5.7849 -5.7406 -5.7406 2.2560 2.2560 2.7042 2.7042 2.9372 2.9372 7.9407 7.9407 8.9121 8.9121 9.1665 9.1665 12.5661 12.5661 k = 0.1182 0.1182-0.0000 ( 2761 PWs) bands (ev): -22.0488 -22.0488 -9.6486 -9.6486 -6.6440 -6.6440 -5.7806 -5.7806 -5.7417 -5.7417 2.2886 2.2886 2.7355 2.7355 2.9448 2.9448 7.8518 7.8518 8.8662 8.8662 9.0859 9.0859 12.6190 12.6190 k = 0.1091 0.1091-0.0000 ( 2771 PWs) bands (ev): -22.0497 -22.0497 -9.6495 -9.6495 -6.6428 -6.6428 -5.7766 -5.7766 -5.7428 -5.7428 2.3196 2.3196 2.7669 2.7669 2.9526 2.9526 7.7655 7.7655 8.8226 8.8226 9.0102 9.0102 12.6699 12.6699 k = 0.1000 0.1000-0.0000 ( 2771 PWs) bands (ev): -22.0505 -22.0505 -9.6503 -9.6503 -6.6418 -6.6418 -5.7729 -5.7729 -5.7440 -5.7440 2.3486 2.3486 2.7982 2.7982 2.9606 2.9606 7.6825 7.6825 8.7815 8.7815 8.9396 8.9396 12.7186 12.7186 k = 0.0909 0.0909-0.0000 ( 2771 PWs) bands (ev): -22.0512 -22.0512 -9.6509 -9.6509 -6.6410 -6.6410 -5.7695 -5.7695 -5.7453 -5.7453 2.3754 2.3754 2.8291 2.8291 2.9687 2.9687 7.6035 7.6035 8.7433 8.7433 8.8745 8.8745 12.7645 12.7645 k = 0.0818 0.0818-0.0000 ( 2775 PWs) bands (ev): -22.0519 -22.0519 -9.6514 -9.6514 -6.6403 -6.6403 -5.7664 -5.7664 -5.7465 -5.7465 2.3997 2.3997 2.8592 2.8592 2.9766 2.9766 7.5292 7.5292 8.7082 8.7082 8.8148 8.8148 12.8074 12.8074 k = 0.0727 0.0727-0.0000 ( 2783 PWs) bands (ev): -22.0525 -22.0525 -9.6518 -9.6518 -6.6398 -6.6398 -5.7636 -5.7636 -5.7477 -5.7477 2.4215 2.4215 2.8882 2.8882 2.9842 2.9842 7.4603 7.4603 8.6763 8.6763 8.7609 8.7609 12.8469 12.8469 k = 0.0636 0.0636-0.0000 ( 2777 PWs) bands (ev): -22.0530 -22.0530 -9.6520 -9.6520 -6.6394 -6.6394 -5.7612 -5.7612 -5.7488 -5.7488 2.4406 2.4406 2.9155 2.9155 2.9914 2.9914 7.3974 7.3974 8.6479 8.6479 8.7129 8.7129 12.8827 12.8827 k = 0.0545 0.0545-0.0000 ( 2769 PWs) bands (ev): -22.0535 -22.0535 -9.6522 -9.6522 -6.6390 -6.6390 -5.7590 -5.7590 -5.7498 -5.7498 2.4571 2.4571 2.9406 2.9406 2.9980 2.9980 7.3413 7.3413 8.6230 8.6230 8.6710 8.6710 12.9143 12.9143 k = 0.0455 0.0455-0.0000 ( 2777 PWs) bands (ev): -22.0539 -22.0539 -9.6524 -9.6524 -6.6388 -6.6388 -5.7572 -5.7572 -5.7508 -5.7508 2.4709 2.4709 2.9630 2.9630 3.0039 3.0039 7.2926 7.2926 8.6018 8.6018 8.6353 8.6353 12.9412 12.9412 k = 0.0364 0.0364-0.0000 ( 2777 PWs) bands (ev): -22.0543 -22.0543 -9.6525 -9.6525 -6.6386 -6.6386 -5.7557 -5.7557 -5.7515 -5.7515 2.4821 2.4821 2.9822 2.9822 3.0089 3.0089 7.2519 7.2519 8.5844 8.5844 8.6059 8.6059 12.9633 12.9633 k = 0.0273 0.0273-0.0000 ( 2783 PWs) bands (ev): -22.0545 -22.0545 -9.6525 -9.6525 -6.6385 -6.6385 -5.7545 -5.7545 -5.7522 -5.7522 2.4908 2.4908 2.9976 2.9976 3.0129 3.0129 7.2196 7.2196 8.5708 8.5708 8.5829 8.5829 12.9799 12.9799 k = 0.0182 0.0182-0.0000 ( 2779 PWs) bands (ev): -22.0547 -22.0547 -9.6526 -9.6526 -6.6384 -6.6384 -5.7537 -5.7537 -5.7526 -5.7526 2.4969 2.4969 3.0090 3.0090 3.0159 3.0159 7.1963 7.1963 8.5610 8.5610 8.5664 8.5664 12.9911 12.9911 k = 0.0091 0.0091-0.0000 ( 2777 PWs) bands (ev): -22.0548 -22.0548 -9.6526 -9.6526 -6.6384 -6.6384 -5.7532 -5.7532 -5.7529 -5.7529 2.5006 2.5006 3.0159 3.0159 3.0177 3.0177 7.1821 7.1821 8.5551 8.5551 8.5565 8.5565 12.9973 12.9973 k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0548 -22.0548 -9.6526 -9.6526 -6.6384 -6.6384 -5.7530 -5.7530 -5.7530 -5.7530 2.5018 2.5018 3.0183 3.0183 3.0183 3.0183 7.1774 7.1774 8.5532 8.5532 8.5532 8.5532 12.9992 12.9992 k = 0.0000 0.0000 0.0000 ( 2777 PWs) bands (ev): -22.0548 -22.0548 -9.6526 -9.6526 -6.6384 -6.6384 -5.7530 -5.7530 -5.7530 -5.7530 2.5018 2.5018 3.0183 3.0183 3.0183 3.0183 7.1774 7.1774 8.5532 8.5532 8.5532 8.5532 12.9992 12.9992 k = 0.0075 0.0075 0.0075 ( 2777 PWs) bands (ev): -22.0548 -22.0548 -9.6526 -9.6526 -6.6384 -6.6384 -5.7532 -5.7532 -5.7529 -5.7529 2.5006 2.5006 3.0161 3.0161 3.0174 3.0174 7.1822 7.1822 8.5558 8.5558 8.5559 8.5559 12.9971 12.9971 k = 0.0149 0.0149 0.0149 ( 2780 PWs) bands (ev): -22.0547 -22.0547 -9.6526 -9.6526 -6.6384 -6.6384 -5.7537 -5.7537 -5.7526 -5.7526 2.4969 2.4969 3.0098 3.0098 3.0149 3.0149 7.1965 7.1965 8.5636 8.5636 8.5640 8.5640 12.9907 12.9907 k = 0.0224 0.0224 0.0224 ( 2782 PWs) bands (ev): -22.0545 -22.0545 -9.6525 -9.6525 -6.6385 -6.6385 -5.7545 -5.7545 -5.7522 -5.7522 2.4907 2.4907 2.9994 2.9994 3.0108 3.0108 7.2201 7.2201 8.5766 8.5766 8.5775 8.5775 12.9801 12.9801 k = 0.0299 0.0299 0.0299 ( 2770 PWs) bands (ev): -22.0542 -22.0542 -9.6525 -9.6525 -6.6386 -6.6386 -5.7557 -5.7557 -5.7515 -5.7515 2.4822 2.4822 2.9853 2.9853 3.0050 3.0050 7.2527 7.2527 8.5948 8.5948 8.5963 8.5963 12.9652 12.9652 k = 0.0373 0.0373 0.0373 ( 2770 PWs) bands (ev): -22.0539 -22.0539 -9.6523 -9.6523 -6.6388 -6.6388 -5.7572 -5.7572 -5.7508 -5.7508 2.4712 2.4712 2.9678 2.9678 2.9977 2.9977 7.2940 7.2940 8.6180 8.6180 8.6205 8.6205 12.9459 12.9459 k = 0.0448 0.0448 0.0448 ( 2770 PWs) bands (ev): -22.0535 -22.0535 -9.6522 -9.6522 -6.6391 -6.6391 -5.7591 -5.7591 -5.7499 -5.7499 2.4580 2.4580 2.9473 2.9473 2.9887 2.9887 7.3433 7.3433 8.6463 8.6463 8.6497 8.6497 12.9222 12.9222 k = 0.0522 0.0522 0.0522 ( 2782 PWs) bands (ev): -22.0530 -22.0530 -9.6519 -9.6519 -6.6395 -6.6395 -5.7613 -5.7613 -5.7490 -5.7490 2.4425 2.4425 2.9244 2.9244 2.9783 2.9783 7.4002 7.4002 8.6794 8.6794 8.6841 8.6841 12.8942 12.8942 k = 0.0597 0.0597 0.0597 ( 2776 PWs) bands (ev): -22.0525 -22.0525 -9.6516 -9.6516 -6.6400 -6.6400 -5.7638 -5.7638 -5.7480 -5.7480 2.4248 2.4248 2.8995 2.8995 2.9664 2.9664 7.4641 7.4641 8.7173 8.7173 8.7234 8.7234 12.8619 12.8619 k = 0.0672 0.0672 0.0672 ( 2773 PWs) bands (ev): -22.0518 -22.0518 -9.6511 -9.6511 -6.6406 -6.6406 -5.7665 -5.7665 -5.7470 -5.7470 2.4053 2.4053 2.8731 2.8731 2.9532 2.9532 7.5344 7.5344 8.7599 8.7599 8.7674 8.7674 12.8254 12.8254 k = 0.0746 0.0746 0.0746 ( 2761 PWs) bands (ev): -22.0511 -22.0511 -9.6504 -9.6504 -6.6414 -6.6414 -5.7696 -5.7696 -5.7461 -5.7461 2.3839 2.3839 2.8455 2.8455 2.9386 2.9386 7.6104 7.6104 8.8069 8.8069 8.8162 8.8162 12.7848 12.7848 k = 0.0821 0.0821 0.0821 ( 2761 PWs) bands (ev): -22.0504 -22.0504 -9.6496 -9.6496 -6.6423 -6.6423 -5.7730 -5.7730 -5.7453 -5.7453 2.3610 2.3610 2.8173 2.8173 2.9227 2.9227 7.6916 7.6916 8.8583 8.8583 8.8694 8.8694 12.7404 12.7404 k = 0.0896 0.0896 0.0896 ( 2767 PWs) bands (ev): -22.0496 -22.0496 -9.6486 -9.6486 -6.6435 -6.6435 -5.7766 -5.7766 -5.7446 -5.7446 2.3368 2.3368 2.7887 2.7887 2.9056 2.9056 7.7773 7.7773 8.9138 8.9138 8.9268 8.9268 12.6926 12.6926 k = 0.0970 0.0970 0.0970 ( 2773 PWs) bands (ev): -22.0487 -22.0487 -9.6474 -9.6474 -6.6449 -6.6449 -5.7806 -5.7806 -5.7442 -5.7442 2.3116 2.3116 2.7599 2.7599 2.8874 2.8874 7.8671 7.8671 8.9732 8.9732 8.9882 8.9882 12.6416 12.6416 k = 0.1045 0.1045 0.1045 ( 2770 PWs) bands (ev): -22.0477 -22.0477 -9.6459 -9.6459 -6.6465 -6.6465 -5.7847 -5.7847 -5.7441 -5.7441 2.2857 2.2857 2.7312 2.7312 2.8681 2.8681 7.9603 7.9603 9.0364 9.0364 9.0536 9.0536 12.5879 12.5880 k = 0.1119 0.1119 0.1119 ( 2770 PWs) bands (ev): -22.0467 -22.0467 -9.6441 -9.6441 -6.6484 -6.6484 -5.7891 -5.7891 -5.7443 -5.7443 2.2594 2.2594 2.7027 2.7027 2.8478 2.8478 8.0566 8.0566 9.1030 9.1030 9.1225 9.1225 12.5322 12.5322 k = 0.1194 0.1194 0.1194 ( 2767 PWs) bands (ev): -22.0457 -22.0457 -9.6420 -9.6420 -6.6506 -6.6506 -5.7937 -5.7937 -5.7449 -5.7449 2.2332 2.2332 2.6746 2.6746 2.8265 2.8265 8.1555 8.1555 9.1729 9.1729 9.1947 9.1947 12.4750 12.4770 k = 0.1269 0.1269 0.1269 ( 2767 PWs) bands (ev): -22.0446 -22.0446 -9.6395 -9.6395 -6.6531 -6.6531 -5.7986 -5.7986 -5.7459 -5.7459 2.2072 2.2072 2.6467 2.6467 2.8044 2.8044 8.2566 8.2566 9.2458 9.2458 9.2700 9.2700 12.4165 12.4167 k = 0.1343 0.1343 0.1343 ( 2755 PWs) bands (ev): -22.0434 -22.0434 -9.6367 -9.6367 -6.6558 -6.6558 -5.8036 -5.8036 -5.7475 -5.7475 2.1817 2.1817 2.6194 2.6194 2.7815 2.7815 8.3594 8.3594 9.3213 9.3213 9.3480 9.3480 12.3561 12.3572 k = 0.1418 0.1418 0.1418 ( 2761 PWs) bands (ev): -22.0422 -22.0422 -9.6335 -9.6335 -6.6589 -6.6589 -5.8088 -5.8088 -5.7496 -5.7496 2.1571 2.1571 2.5925 2.5925 2.7579 2.7579 8.4638 8.4638 9.3993 9.3993 9.4285 9.4285 12.2953 12.2954 k = 0.1493 0.1493 0.1493 ( 2761 PWs) bands (ev): -22.0410 -22.0410 -9.6299 -9.6299 -6.6623 -6.6623 -5.8142 -5.8142 -5.7523 -5.7523 2.1334 2.1334 2.5660 2.5660 2.7335 2.7335 8.5695 8.5695 9.4792 9.4792 9.5110 9.5110 12.2354 12.2356 k = 0.1567 0.1567 0.1567 ( 2755 PWs) bands (ev): -22.0397 -22.0397 -9.6259 -9.6259 -6.6660 -6.6660 -5.8197 -5.8197 -5.7556 -5.7556 2.1108 2.1108 2.5401 2.5401 2.7085 2.7085 8.6761 8.6761 9.5608 9.5608 9.5953 9.5953 12.1766 12.1767 k = 0.1642 0.1642 0.1642 ( 2755 PWs) bands (ev): -22.0384 -22.0384 -9.6215 -9.6215 -6.6700 -6.6700 -5.8253 -5.8253 -5.7595 -5.7595 2.0895 2.0895 2.5148 2.5148 2.6829 2.6829 8.7835 8.7835 9.6436 9.6436 9.6808 9.6808 12.1198 12.1198 k = 0.1716 0.1716 0.1716 ( 2755 PWs) bands (ev): -22.0370 -22.0370 -9.6167 -9.6167 -6.6743 -6.6743 -5.8311 -5.8311 -5.7640 -5.7640 2.0693 2.0693 2.4901 2.4901 2.6568 2.6568 8.8914 8.8914 9.7273 9.7273 9.7672 9.7672 12.0653 12.0653 k = 0.1791 0.1791 0.1791 ( 2755 PWs) bands (ev): -22.0357 -22.0357 -9.6114 -9.6114 -6.6789 -6.6789 -5.8369 -5.8369 -5.7692 -5.7692 2.0505 2.0505 2.4660 2.4660 2.6302 2.6302 8.9998 8.9998 9.8113 9.8113 9.8539 9.8539 12.0137 12.0137 k = 0.1866 0.1866 0.1866 ( 2767 PWs) bands (ev): -22.0343 -22.0343 -9.6057 -9.6057 -6.6838 -6.6838 -5.8428 -5.8428 -5.7751 -5.7751 2.0327 2.0327 2.4427 2.4427 2.6031 2.6031 9.1084 9.1084 9.8950 9.8950 9.9404 9.9404 11.9656 11.9656 k = 0.1940 0.1940 0.1940 ( 2761 PWs) bands (ev): -22.0328 -22.0328 -9.5995 -9.5995 -6.6889 -6.6889 -5.8488 -5.8488 -5.7816 -5.7816 2.0159 2.0159 2.4202 2.4202 2.5757 2.5757 9.2170 9.2170 9.9780 9.9780 10.0261 10.0261 11.9212 11.9212 k = 0.2015 0.2015 0.2015 ( 2755 PWs) bands (ev): -22.0314 -22.0314 -9.5929 -9.5929 -6.6943 -6.6943 -5.8549 -5.8549 -5.7886 -5.7886 2.0000 2.0000 2.3986 2.3986 2.5479 2.5479 9.3257 9.3257 10.0596 10.0596 10.1103 10.1103 11.8793 11.8793 k = 0.2090 0.2090 0.2090 ( 2755 PWs) bands (ev): -22.0299 -22.0299 -9.5860 -9.5860 -6.6999 -6.6999 -5.8609 -5.8609 -5.7963 -5.7963 1.9848 1.9848 2.3779 2.3779 2.5198 2.5198 9.4341 9.4341 10.1390 10.1390 10.1923 10.1923 11.7972 11.7972 k = 0.2164 0.2164 0.2164 ( 2761 PWs) bands (ev): -22.0284 -22.0284 -9.5786 -9.5786 -6.7058 -6.7058 -5.8670 -5.8670 -5.8044 -5.8044 1.9699 1.9699 2.3583 2.3583 2.4915 2.4915 9.5421 9.5421 10.2156 10.2156 10.2713 10.2713 11.6429 11.6429 k = 0.2239 0.2239 0.2239 ( 2755 PWs) bands (ev): -22.0269 -22.0269 -9.5709 -9.5709 -6.7119 -6.7119 -5.8731 -5.8731 -5.8130 -5.8130 1.9551 1.9551 2.3398 2.3398 2.4629 2.4629 9.6494 9.6494 10.2886 10.2886 10.3467 10.3467 11.4904 11.4904 k = 0.2313 0.2313 0.2313 ( 2755 PWs) bands (ev): -22.0254 -22.0254 -9.5628 -9.5628 -6.7181 -6.7181 -5.8792 -5.8792 -5.8220 -5.8220 1.9403 1.9403 2.3224 2.3224 2.4342 2.4342 9.7558 9.7558 10.3572 10.3572 10.4174 10.4174 11.3453 11.3453 k = 0.2388 0.2388 0.2388 ( 2758 PWs) bands (ev): -22.0239 -22.0239 -9.5544 -9.5544 -6.7245 -6.7245 -5.8852 -5.8852 -5.8314 -5.8314 1.9251 1.9251 2.3061 2.3061 2.4053 2.4053 9.8607 9.8607 10.4208 10.4208 10.4830 10.4830 11.2091 11.2091 k = 0.2463 0.2463 0.2463 ( 2752 PWs) bands (ev): -22.0224 -22.0224 -9.5457 -9.5457 -6.7310 -6.7310 -5.8912 -5.8912 -5.8410 -5.8410 1.9095 1.9095 2.2909 2.2909 2.3764 2.3764 9.9631 9.9631 10.4788 10.4788 10.5428 10.5428 11.0832 11.0832 k = 0.2537 0.2537 0.2537 ( 2752 PWs) bands (ev): -22.0209 -22.0209 -9.5367 -9.5367 -6.7376 -6.7376 -5.8971 -5.8971 -5.8508 -5.8508 1.8931 1.8931 2.2767 2.2767 2.3475 2.3475 10.0617 10.0617 10.5309 10.5309 10.5964 10.5964 10.9698 10.9698 k = 0.2612 0.2612 0.2612 ( 2764 PWs) bands (ev): -22.0195 -22.0195 -9.5276 -9.5276 -6.7443 -6.7443 -5.9030 -5.9030 -5.8607 -5.8607 1.8760 1.8760 2.2632 2.2632 2.3185 2.3185 10.1535 10.1535 10.5769 10.5769 10.6439 10.6439 10.8720 10.8720 k = 0.2687 0.2687 0.2687 ( 2761 PWs) bands (ev): -22.0180 -22.0180 -9.5183 -9.5183 -6.7510 -6.7510 -5.9088 -5.9088 -5.8707 -5.8707 1.8580 1.8580 2.2503 2.2503 2.2896 2.2896 10.2326 10.2326 10.6172 10.6172 10.6855 10.6855 10.7962 10.7962 k = 0.2761 0.2761 0.2761 ( 2761 PWs) bands (ev): -22.0165 -22.0165 -9.5088 -9.5088 -6.7576 -6.7576 -5.9145 -5.9145 -5.8806 -5.8806 1.8392 1.8392 2.2377 2.2377 2.2609 2.2609 10.2884 10.2884 10.6523 10.6523 10.7218 10.7218 10.7530 10.7530 k = 0.2836 0.2836 0.2836 ( 2761 PWs) bands (ev): -22.0150 -22.0150 -9.4993 -9.4993 -6.7643 -6.7643 -5.9200 -5.9200 -5.8904 -5.8904 1.8197 1.8197 2.2251 2.2251 2.2323 2.2323 10.3092 10.3092 10.6826 10.6826 10.7535 10.7535 10.7548 10.7548 k = 0.2910 0.2910 0.2910 ( 2761 PWs) bands (ev): -22.0136 -22.0136 -9.4897 -9.4897 -6.7709 -6.7709 -5.9255 -5.9255 -5.9001 -5.9001 1.7995 1.7995 2.2040 2.2040 2.2123 2.2123 10.2968 10.2968 10.7085 10.7085 10.7814 10.7814 10.8001 10.8001 k = 0.2985 0.2985 0.2985 ( 2755 PWs) bands (ev): -22.0122 -22.0122 -9.4801 -9.4801 -6.7773 -6.7773 -5.9308 -5.9308 -5.9095 -5.9095 1.7786 1.7786 2.1759 2.1759 2.1990 2.1990 10.2670 10.2670 10.7314 10.7314 10.8065 10.8065 10.8731 10.8731 k = 0.3060 0.3060 0.3060 ( 2755 PWs) bands (ev): -22.0108 -22.0108 -9.4706 -9.4706 -6.7837 -6.7837 -5.9360 -5.9360 -5.9186 -5.9186 1.7573 1.7573 2.1482 2.1482 2.1849 2.1849 10.2330 10.2330 10.7523 10.7523 10.8297 10.8297 10.9601 10.9601 k = 0.3134 0.3134 0.3134 ( 2767 PWs) bands (ev): -22.0094 -22.0094 -9.4611 -9.4611 -6.7898 -6.7898 -5.9411 -5.9411 -5.9274 -5.9274 1.7355 1.7355 2.1208 2.1208 2.1698 2.1698 10.2021 10.2021 10.7717 10.7717 10.8515 10.8515 11.0540 11.0540 k = 0.3209 0.3209 0.3209 ( 2767 PWs) bands (ev): -22.0081 -22.0081 -9.4518 -9.4518 -6.7958 -6.7958 -5.9460 -5.9460 -5.9358 -5.9358 1.7135 1.7135 2.0940 2.0940 2.1536 2.1536 10.1778 10.1778 10.7905 10.7905 10.8728 10.8728 11.1511 11.1511 k = 0.3284 0.3284 0.3284 ( 2764 PWs) bands (ev): -22.0068 -22.0068 -9.4427 -9.4427 -6.8016 -6.8016 -5.9507 -5.9507 -5.9437 -5.9437 1.6913 1.6913 2.0676 2.0676 2.1362 2.1362 10.1618 10.1618 10.8089 10.8089 10.8940 10.8940 11.2496 11.2496 k = 0.3358 0.3358 0.3358 ( 2764 PWs) bands (ev): -22.0056 -22.0056 -9.4338 -9.4338 -6.8071 -6.8071 -5.9553 -5.9553 -5.9512 -5.9512 1.6691 1.6691 2.0418 2.0418 2.1175 2.1175 10.1548 10.1548 10.8276 10.8276 10.9155 10.9155 11.3482 11.3482 k = 0.3433 0.3433 0.3433 ( 2764 PWs) bands (ev): -22.0043 -22.0043 -9.4251 -9.4251 -6.8123 -6.8123 -5.9596 -5.9596 -5.9581 -5.9581 1.6468 1.6468 2.0167 2.0167 2.0975 2.0975 10.1573 10.1573 10.8468 10.8468 10.9376 10.9376 11.4461 11.4461 k = 0.3507 0.3507 0.3507 ( 2755 PWs) bands (ev): -22.0031 -22.0031 -9.4168 -9.4168 -6.8173 -6.8173 -5.9645 -5.9645 -5.9638 -5.9638 1.6247 1.6247 1.9922 1.9922 2.0764 2.0764 10.1692 10.1692 10.8667 10.8667 10.9606 10.9606 11.5427 11.5427 k = 0.3582 0.3582 0.3582 ( 2755 PWs) bands (ev): -22.0020 -22.0020 -9.4087 -9.4087 -6.8219 -6.8219 -5.9704 -5.9704 -5.9679 -5.9679 1.6028 1.6028 1.9685 1.9685 2.0541 2.0541 10.1904 10.1904 10.8874 10.8874 10.9844 10.9844 11.6375 11.6375 k = 0.3657 0.3657 0.3657 ( 2749 PWs) bands (ev): -22.0009 -22.0009 -9.4011 -9.4011 -6.8262 -6.8262 -5.9758 -5.9758 -5.9717 -5.9717 1.5813 1.5813 1.9456 1.9456 2.0309 2.0309 10.2208 10.2208 10.9091 10.9091 11.0093 11.0093 11.7297 11.7297 k = 0.3731 0.3731 0.3731 ( 2749 PWs) bands (ev): -21.9998 -21.9998 -9.3938 -9.3938 -6.8302 -6.8302 -5.9806 -5.9806 -5.9753 -5.9753 1.5600 1.5600 1.9236 1.9236 2.0069 2.0069 10.2597 10.2597 10.9319 10.9319 11.0352 11.0352 11.8189 11.8189 k = 0.3806 0.3806 0.3806 ( 2755 PWs) bands (ev): -21.9988 -21.9988 -9.3868 -9.3868 -6.8339 -6.8339 -5.9849 -5.9849 -5.9788 -5.9788 1.5393 1.5393 1.9024 1.9024 1.9825 1.9825 10.3067 10.3067 10.9555 10.9555 11.0619 11.0619 11.9044 11.9044 k = 0.3881 0.3881 0.3881 ( 2755 PWs) bands (ev): -21.9979 -21.9979 -9.3803 -9.3803 -6.8373 -6.8373 -5.9886 -5.9886 -5.9820 -5.9820 1.5191 1.5191 1.8823 1.8823 1.9578 1.9578 10.3613 10.3613 10.9802 10.9802 11.0895 11.0895 11.9856 11.9856 k = 0.3955 0.3955 0.3955 ( 2749 PWs) bands (ev): -21.9970 -21.9970 -9.3743 -9.3743 -6.8404 -6.8404 -5.9919 -5.9919 -5.9851 -5.9851 1.4995 1.4995 1.8632 1.8632 1.9332 1.9332 10.4226 10.4226 11.0057 11.0057 11.1178 11.1178 12.0615 12.0615 k = 0.4030 0.4030 0.4030 ( 2749 PWs) bands (ev): -21.9961 -21.9961 -9.3686 -9.3686 -6.8431 -6.8431 -5.9947 -5.9947 -5.9879 -5.9879 1.4806 1.4806 1.8452 1.8452 1.9088 1.9088 10.4897 10.4897 11.0319 11.0319 11.1466 11.1466 12.1314 12.1314 k = 0.4104 0.4104 0.4104 ( 2749 PWs) bands (ev): -21.9954 -21.9954 -9.3634 -9.3634 -6.8456 -6.8456 -5.9971 -5.9971 -5.9905 -5.9905 1.4625 1.4625 1.8283 1.8283 1.8851 1.8851 10.5618 10.5618 11.0588 11.0588 11.1755 11.1755 12.1940 12.1940 k = 0.4179 0.4179 0.4179 ( 2749 PWs) bands (ev): -21.9946 -21.9946 -9.3587 -9.3587 -6.8478 -6.8478 -5.9991 -5.9991 -5.9930 -5.9930 1.4452 1.4452 1.8125 1.8125 1.8623 1.8623 10.6375 10.6375 11.0862 11.0862 11.2044 11.2044 12.2482 12.2482 k = 0.4254 0.4254 0.4254 ( 2755 PWs) bands (ev): -21.9940 -21.9940 -9.3543 -9.3543 -6.8497 -6.8497 -6.0008 -6.0008 -5.9952 -5.9952 1.4290 1.4290 1.7980 1.7980 1.8406 1.8406 10.7157 10.7157 11.1141 11.1141 11.2328 11.2328 12.2926 12.2926 k = 0.4328 0.4328 0.4328 ( 2767 PWs) bands (ev): -21.9934 -21.9934 -9.3504 -9.3504 -6.8514 -6.8514 -6.0021 -6.0021 -5.9972 -5.9972 1.4138 1.4138 1.7848 1.7848 1.8203 1.8203 10.7944 10.7944 11.1425 11.1425 11.2605 11.2605 12.3261 12.3261 k = 0.4403 0.4403 0.4403 ( 2773 PWs) bands (ev): -21.9928 -21.9928 -9.3470 -9.3470 -6.8528 -6.8528 -6.0031 -6.0031 -5.9990 -5.9990 1.3998 1.3998 1.7728 1.7728 1.8016 1.8016 10.8718 10.8718 11.1719 11.1719 11.2871 11.2871 12.3487 12.3487 k = 0.4478 0.4478 0.4478 ( 2779 PWs) bands (ev): -21.9923 -21.9923 -9.3440 -9.3440 -6.8540 -6.8540 -6.0039 -6.0039 -6.0006 -6.0006 1.3871 1.3871 1.7622 1.7622 1.7847 1.7847 10.9451 10.9451 11.2027 11.2027 11.3120 11.3120 12.3618 12.3618 k = 0.4552 0.4552 0.4552 ( 2776 PWs) bands (ev): -21.9919 -21.9919 -9.3414 -9.3414 -6.8550 -6.8550 -6.0046 -6.0046 -6.0020 -6.0020 1.3759 1.3759 1.7529 1.7529 1.7697 1.7697 11.0111 11.0111 11.2358 11.2358 11.3349 11.3349 12.3678 12.3678 k = 0.4627 0.4627 0.4627 ( 2782 PWs) bands (ev): -21.9915 -21.9915 -9.3392 -9.3392 -6.8559 -6.8559 -6.0050 -6.0050 -6.0031 -6.0031 1.3661 1.3661 1.7450 1.7450 1.7568 1.7568 11.0667 11.0667 11.2718 11.2718 11.3553 11.3553 12.3690 12.3690 k = 0.4701 0.4701 0.4701 ( 2800 PWs) bands (ev): -21.9913 -21.9913 -9.3374 -9.3374 -6.8565 -6.8565 -6.0053 -6.0053 -6.0041 -6.0041 1.3580 1.3580 1.7385 1.7385 1.7462 1.7462 11.1096 11.1096 11.3099 11.3099 11.3727 11.3727 12.3671 12.3672 k = 0.4776 0.4776 0.4776 ( 2800 PWs) bands (ev): -21.9910 -21.9910 -9.3360 -9.3360 -6.8570 -6.8570 -6.0056 -6.0056 -6.0048 -6.0048 1.3515 1.3515 1.7334 1.7334 1.7378 1.7378 11.1405 11.1405 11.3469 11.3469 11.3868 11.3868 12.3639 12.3639 k = 0.4851 0.4851 0.4851 ( 2800 PWs) bands (ev): -21.9909 -21.9909 -9.3350 -9.3350 -6.8574 -6.8574 -6.0057 -6.0057 -6.0054 -6.0054 1.3469 1.3469 1.7298 1.7298 1.7318 1.7318 11.1607 11.1607 11.3778 11.3778 11.3972 11.3972 12.3604 12.3604 k = 0.4925 0.4925 0.4925 ( 2800 PWs) bands (ev): -21.9908 -21.9908 -9.3344 -9.3344 -6.8576 -6.8576 -6.0058 -6.0058 -6.0057 -6.0057 1.3441 1.3441 1.7276 1.7276 1.7281 1.7281 11.1721 11.1721 11.3984 11.3984 11.4035 11.4035 12.3579 12.3579 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -21.9907 -21.9907 -9.3342 -9.3342 -6.8576 -6.8576 -6.0058 -6.0058 -6.0058 -6.0058 1.3431 1.3431 1.7269 1.7269 1.7269 1.7269 11.1758 11.1758 11.4056 11.4056 11.4056 11.4056 12.3569 12.3569 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -21.9907 -21.9907 -9.3342 -9.3342 -6.8576 -6.8576 -6.0058 -6.0058 -6.0058 -6.0058 1.3431 1.3431 1.7269 1.7269 1.7269 1.7269 11.1758 11.1758 11.4056 11.4056 11.4056 11.4056 12.3569 12.3569 k = 0.4909 0.5000 0.4909 ( 2800 PWs) bands (ev): -21.9908 -21.9908 -9.3344 -9.3344 -6.8576 -6.8576 -6.0058 -6.0058 -6.0056 -6.0056 1.3440 1.3440 1.7276 1.7276 1.7282 1.7282 11.1722 11.1722 11.3986 11.3986 11.4035 11.4035 12.3578 12.3578 k = 0.4818 0.5000 0.4818 ( 2800 PWs) bands (ev): -21.9909 -21.9909 -9.3350 -9.3350 -6.8574 -6.8574 -6.0060 -6.0060 -6.0050 -6.0050 1.3468 1.3468 1.7295 1.7295 1.7320 1.7320 11.1608 11.1608 11.3784 11.3784 11.3969 11.3969 12.3601 12.3601 k = 0.4727 0.5000 0.4727 ( 2800 PWs) bands (ev): -21.9910 -21.9910 -9.3360 -9.3360 -6.8570 -6.8570 -6.0063 -6.0063 -6.0041 -6.0041 1.3514 1.3514 1.7327 1.7327 1.7383 1.7383 11.1406 11.1406 11.3481 11.3481 11.3861 11.3861 12.3625 12.3625 k = 0.4636 0.5000 0.4636 ( 2800 PWs) bands (ev): -21.9913 -21.9913 -9.3373 -9.3373 -6.8566 -6.8566 -6.0067 -6.0067 -6.0028 -6.0028 1.3578 1.3578 1.7372 1.7372 1.7472 1.7472 11.1099 11.1099 11.3118 11.3118 11.3712 11.3712 12.3638 12.3638 k = 0.4545 0.5000 0.4545 ( 2776 PWs) bands (ev): -21.9915 -21.9915 -9.3391 -9.3391 -6.8559 -6.8559 -6.0071 -6.0071 -6.0011 -6.0011 1.3658 1.3658 1.7429 1.7429 1.7586 1.7586 11.0668 11.0668 11.2739 11.2739 11.3522 11.3522 12.3629 12.3629 k = 0.4455 0.5000 0.4455 ( 2776 PWs) bands (ev): -21.9919 -21.9919 -9.3412 -9.3412 -6.8551 -6.8551 -6.0076 -6.0076 -5.9990 -5.9990 1.3754 1.3754 1.7498 1.7498 1.7725 1.7725 11.0111 11.0111 11.2374 11.2374 11.3292 11.3292 12.3594 12.3594 k = 0.4364 0.5000 0.4364 ( 2768 PWs) bands (ev): -21.9923 -21.9923 -9.3438 -9.3438 -6.8542 -6.8542 -6.0082 -6.0082 -5.9966 -5.9966 1.3864 1.3864 1.7578 1.7578 1.7888 1.7888 10.9446 10.9446 11.2027 11.2027 11.3027 11.3027 12.3534 12.3534 k = 0.4273 0.5000 0.4273 ( 2764 PWs) bands (ev): -21.9928 -21.9928 -9.3467 -9.3467 -6.8531 -6.8531 -6.0087 -6.0087 -5.9937 -5.9937 1.3988 1.3988 1.7669 1.7669 1.8075 1.8075 10.8701 10.8701 11.1691 11.1691 11.2726 11.2726 12.3452 12.3452 k = 0.4182 0.5000 0.4182 ( 2768 PWs) bands (ev): -21.9933 -21.9933 -9.3500 -9.3500 -6.8518 -6.8518 -6.0092 -6.0092 -5.9905 -5.9905 1.4122 1.4122 1.7770 1.7770 1.8285 1.8285 10.7905 10.7905 11.1356 11.1356 11.2394 11.2394 12.3350 12.3350 k = 0.4091 0.5000 0.4091 ( 2760 PWs) bands (ev): -21.9939 -21.9939 -9.3537 -9.3537 -6.8503 -6.8503 -6.0096 -6.0096 -5.9870 -5.9870 1.4267 1.4267 1.7881 1.7881 1.8519 1.8519 10.7079 10.7079 11.1015 11.1015 11.2033 11.2033 12.3232 12.3232 k = 0.4000 0.5000 0.4000 ( 2760 PWs) bands (ev): -21.9945 -21.9945 -9.3578 -9.3578 -6.8487 -6.8487 -6.0099 -6.0099 -5.9831 -5.9831 1.4419 1.4419 1.8000 1.8000 1.8774 1.8774 10.6243 10.6243 11.0664 11.0664 11.1647 11.1647 12.3100 12.3100 k = 0.3909 0.5000 0.3909 ( 2760 PWs) bands (ev): -21.9953 -21.9953 -9.3624 -9.3624 -6.8468 -6.8468 -6.0101 -6.0101 -5.9788 -5.9788 1.4577 1.4577 1.8128 1.8128 1.9049 1.9049 10.5410 10.5410 11.0301 11.0301 11.1238 11.1238 12.2958 12.2958 k = 0.3818 0.5000 0.3818 ( 2756 PWs) bands (ev): -21.9960 -21.9960 -9.3673 -9.3673 -6.8447 -6.8447 -6.0100 -6.0100 -5.9741 -5.9741 1.4738 1.4738 1.8265 1.8265 1.9344 1.9344 10.4591 10.4591 10.9926 10.9926 11.0810 11.0810 12.2808 12.2808 k = 0.3727 0.5000 0.3727 ( 2752 PWs) bands (ev): -21.9968 -21.9968 -9.3726 -9.3726 -6.8424 -6.8424 -6.0098 -6.0098 -5.9691 -5.9691 1.4902 1.4902 1.8409 1.8409 1.9657 1.9657 10.3798 10.3798 10.9540 10.9540 11.0368 11.0368 12.2652 12.2652 k = 0.3636 0.5000 0.3636 ( 2758 PWs) bands (ev): -21.9977 -21.9977 -9.3783 -9.3783 -6.8399 -6.8399 -6.0093 -6.0093 -5.9637 -5.9637 1.5064 1.5064 1.8560 1.8560 1.9986 1.9986 10.3037 10.3037 10.9144 10.9144 10.9914 10.9914 12.2490 12.2490 k = 0.3545 0.5000 0.3545 ( 2762 PWs) bands (ev): -21.9986 -21.9986 -9.3843 -9.3843 -6.8371 -6.8371 -6.0085 -6.0085 -5.9580 -5.9580 1.5222 1.5222 1.8720 1.8720 2.0329 2.0329 10.2315 10.2315 10.8740 10.8740 10.9453 10.9453 12.2323 12.2323 k = 0.3455 0.5000 0.3455 ( 2762 PWs) bands (ev): -21.9995 -21.9995 -9.3908 -9.3908 -6.8340 -6.8340 -6.0074 -6.0074 -5.9520 -5.9520 1.5375 1.5375 1.8887 1.8887 2.0685 2.0685 10.1638 10.1638 10.8330 10.8330 10.8987 10.8987 12.2153 12.2153 k = 0.3364 0.5000 0.3364 ( 2754 PWs) bands (ev): -22.0005 -22.0005 -9.3976 -9.3976 -6.8307 -6.8307 -6.0059 -6.0059 -5.9456 -5.9456 1.5518 1.5518 1.9062 1.9062 2.1051 2.1051 10.1012 10.1012 10.7916 10.7916 10.8521 10.8521 12.1978 12.1978 k = 0.3273 0.5000 0.3273 ( 2754 PWs) bands (ev): -22.0015 -22.0015 -9.4047 -9.4047 -6.8271 -6.8271 -6.0041 -6.0041 -5.9390 -5.9390 1.5650 1.5650 1.9247 1.9247 2.1425 2.1425 10.0440 10.0440 10.7500 10.7500 10.8056 10.8056 12.1799 12.1799 k = 0.3182 0.5000 0.3182 ( 2762 PWs) bands (ev): -22.0025 -22.0025 -9.4122 -9.4122 -6.8232 -6.8232 -6.0019 -6.0019 -5.9320 -5.9320 1.5767 1.5767 1.9440 1.9440 2.1804 2.1804 9.9927 9.9927 10.7087 10.7087 10.7596 10.7596 12.1613 12.1613 k = 0.3091 0.5000 0.3091 ( 2762 PWs) bands (ev): -22.0036 -22.0036 -9.4200 -9.4200 -6.8190 -6.8190 -5.9993 -5.9993 -5.9247 -5.9247 1.5868 1.5868 1.9644 1.9644 2.2188 2.2188 9.9476 9.9476 10.6677 10.6677 10.7142 10.7142 12.1420 12.1420 k = 0.3000 0.5000 0.3000 ( 2776 PWs) bands (ev): -22.0047 -22.0047 -9.4281 -9.4281 -6.8146 -6.8146 -5.9963 -5.9963 -5.9172 -5.9172 1.5948 1.5948 1.9858 1.9858 2.2572 2.2572 9.9089 9.9089 10.6276 10.6276 10.6696 10.6696 12.1220 12.1220 k = 0.2909 0.5000 0.2909 ( 2764 PWs) bands (ev): -22.0058 -22.0058 -9.4365 -9.4365 -6.8099 -6.8099 -5.9928 -5.9928 -5.9095 -5.9095 1.6007 1.6007 2.0082 2.0082 2.2956 2.2956 9.8769 9.8769 10.5886 10.5886 10.6259 10.6259 12.1013 12.1013 k = 0.2818 0.5000 0.2818 ( 2764 PWs) bands (ev): -22.0069 -22.0069 -9.4451 -9.4451 -6.8049 -6.8049 -5.9890 -5.9890 -5.9015 -5.9015 1.6044 1.6044 2.0317 2.0317 2.3337 2.3337 9.8517 9.8517 10.5509 10.5509 10.5831 10.5831 12.0799 12.0799 k = 0.2727 0.5000 0.2727 ( 2760 PWs) bands (ev): -22.0081 -22.0081 -9.4540 -9.4540 -6.7996 -6.7996 -5.9847 -5.9847 -5.8933 -5.8933 1.6056 1.6056 2.0562 2.0562 2.3712 2.3712 9.8335 9.8335 10.5149 10.5149 10.5414 10.5414 12.0580 12.0580 k = 0.2636 0.5000 0.2636 ( 2752 PWs) bands (ev): -22.0093 -22.0093 -9.4630 -9.4630 -6.7941 -6.7941 -5.9800 -5.9800 -5.8849 -5.8849 1.6043 1.6043 2.0816 2.0816 2.4080 2.4080 9.8222 9.8222 10.4808 10.4808 10.5009 10.5009 12.0359 12.0359 k = 0.2545 0.5000 0.2545 ( 2758 PWs) bands (ev): -22.0104 -22.0104 -9.4723 -9.4723 -6.7883 -6.7883 -5.9749 -5.9749 -5.8763 -5.8763 1.6007 1.6007 2.1079 2.1079 2.4439 2.4439 9.8179 9.8179 10.4487 10.4487 10.4616 10.4616 12.0135 12.0135 k = 0.2455 0.5000 0.2455 ( 2758 PWs) bands (ev): -22.0116 -22.0116 -9.4816 -9.4816 -6.7823 -6.7823 -5.9695 -5.9695 -5.8676 -5.8676 1.5946 1.5946 2.1349 2.1349 2.4788 2.4788 9.8205 9.8205 10.4178 10.4178 10.4245 10.4245 11.9912 11.9912 k = 0.2364 0.5000 0.2364 ( 2766 PWs) bands (ev): -22.0128 -22.0128 -9.4911 -9.4911 -6.7761 -6.7761 -5.9637 -5.9637 -5.8588 -5.8588 1.5862 1.5862 2.1625 2.1625 2.5125 2.5125 9.8298 9.8298 10.3841 10.3841 10.3939 10.3939 11.9691 11.9691 k = 0.2273 0.5000 0.2273 ( 2772 PWs) bands (ev): -22.0139 -22.0139 -9.5006 -9.5006 -6.7697 -6.7697 -5.9576 -5.9576 -5.8499 -5.8499 1.5756 1.5756 2.1906 2.1906 2.5448 2.5448 9.8457 9.8457 10.3487 10.3487 10.3686 10.3686 11.9473 11.9473 k = 0.2182 0.5000 0.2182 ( 2768 PWs) bands (ev): -22.0151 -22.0151 -9.5101 -9.5101 -6.7631 -6.7631 -5.9512 -5.9512 -5.8409 -5.8409 1.5629 1.5629 2.2189 2.2189 2.5757 2.5757 9.8679 9.8679 10.3142 10.3142 10.3462 10.3462 11.9260 11.9260 k = 0.2091 0.5000 0.2091 ( 2768 PWs) bands (ev): -22.0163 -22.0163 -9.5196 -9.5196 -6.7564 -6.7564 -5.9446 -5.9446 -5.8319 -5.8319 1.5483 1.5483 2.2474 2.2474 2.6052 2.6052 9.8961 9.8961 10.2809 10.2809 10.3263 10.3263 11.9052 11.9052 k = 0.2000 0.5000 0.2000 ( 2768 PWs) bands (ev): -22.0174 -22.0174 -9.5291 -9.5291 -6.7496 -6.7496 -5.9377 -5.9377 -5.8230 -5.8230 1.5321 1.5321 2.2758 2.2758 2.6331 2.6331 9.9299 9.9299 10.2489 10.2489 10.3088 10.3088 11.8852 11.8852 k = 0.1909 0.5000 0.1909 ( 2764 PWs) bands (ev): -22.0185 -22.0185 -9.5385 -9.5385 -6.7427 -6.7427 -5.9307 -5.9307 -5.8140 -5.8140 1.5143 1.5143 2.3040 2.3040 2.6594 2.6594 9.9688 9.9688 10.2182 10.2182 10.2937 10.2937 11.8659 11.8659 k = 0.1818 0.5000 0.1818 ( 2764 PWs) bands (ev): -22.0196 -22.0196 -9.5478 -9.5478 -6.7357 -6.7357 -5.9236 -5.9236 -5.8052 -5.8052 1.4953 1.4953 2.3319 2.3319 2.6842 2.6842 10.0122 10.0122 10.1890 10.1890 10.2808 10.2808 11.8474 11.8474 k = 0.1727 0.5000 0.1727 ( 2764 PWs) bands (ev): -22.0206 -22.0206 -9.5569 -9.5569 -6.7288 -6.7288 -5.9164 -5.9164 -5.7964 -5.7964 1.4752 1.4752 2.3591 2.3591 2.7074 2.7074 10.0596 10.0596 10.1612 10.1612 10.2699 10.2699 11.8299 11.8299 k = 0.1636 0.5000 0.1636 ( 2764 PWs) bands (ev): -22.0217 -22.0217 -9.5658 -9.5658 -6.7219 -6.7219 -5.9091 -5.9091 -5.7878 -5.7878 1.4543 1.4543 2.3856 2.3856 2.7291 2.7291 10.1097 10.1097 10.1355 10.1355 10.2609 10.2609 11.8134 11.8134 k = 0.1545 0.5000 0.1545 ( 2748 PWs) bands (ev): -22.0227 -22.0227 -9.5745 -9.5745 -6.7151 -6.7151 -5.9019 -5.9019 -5.7793 -5.7793 1.4329 1.4329 2.4112 2.4112 2.7494 2.7494 10.1092 10.1092 10.1639 10.1639 10.2541 10.2541 11.7980 11.7980 k = 0.1455 0.5000 0.1455 ( 2748 PWs) bands (ev): -22.0236 -22.0236 -9.5828 -9.5828 -6.7084 -6.7084 -5.8947 -5.8947 -5.7711 -5.7711 1.4111 1.4111 2.4357 2.4357 2.7683 2.7683 10.0858 10.0858 10.2157 10.2157 10.2515 10.2515 11.7836 11.7836 k = 0.1364 0.5000 0.1364 ( 2750 PWs) bands (ev): -22.0245 -22.0245 -9.5909 -9.5909 -6.7019 -6.7019 -5.8877 -5.8877 -5.7631 -5.7631 1.3892 1.3892 2.4589 2.4589 2.7860 2.7860 10.0638 10.0638 10.2371 10.2371 10.2818 10.2818 11.7704 11.7704 k = 0.1273 0.5000 0.1273 ( 2750 PWs) bands (ev): -22.0254 -22.0254 -9.5986 -9.5986 -6.6956 -6.6956 -5.8808 -5.8808 -5.7554 -5.7554 1.3675 1.3675 2.4808 2.4808 2.8024 2.8024 10.0432 10.0432 10.2357 10.2357 10.3363 10.3363 11.7583 11.7583 k = 0.1182 0.5000 0.1182 ( 2750 PWs) bands (ev): -22.0262 -22.0262 -9.6060 -9.6060 -6.6894 -6.6894 -5.8742 -5.8742 -5.7481 -5.7481 1.3462 1.3462 2.5012 2.5012 2.8178 2.8178 10.0240 10.0240 10.2334 10.2334 10.3918 10.3918 11.7474 11.7474 k = 0.1091 0.5000 0.1091 ( 2752 PWs) bands (ev): -22.0270 -22.0270 -9.6129 -9.6129 -6.6836 -6.6836 -5.8678 -5.8678 -5.7411 -5.7411 1.3254 1.3254 2.5201 2.5201 2.8321 2.8321 10.0063 10.0063 10.2315 10.2315 10.4463 10.4463 11.7377 11.7377 k = 0.1000 0.5000 0.1000 ( 2758 PWs) bands (ev): -22.0278 -22.0278 -9.6194 -9.6194 -6.6781 -6.6781 -5.8618 -5.8618 -5.7345 -5.7345 1.3055 1.3055 2.5372 2.5372 2.8454 2.8454 9.9901 9.9901 10.2300 10.2300 10.4985 10.4985 11.7291 11.7291 k = 0.0909 0.5000 0.0909 ( 2758 PWs) bands (ev): -22.0284 -22.0284 -9.6255 -9.6255 -6.6729 -6.6729 -5.8561 -5.8561 -5.7283 -5.7283 1.2866 1.2866 2.5527 2.5527 2.8578 2.8578 9.9753 9.9753 10.2290 10.2290 10.5478 10.5478 11.7216 11.7216 k = 0.0818 0.5000 0.0818 ( 2756 PWs) bands (ev): -22.0290 -22.0290 -9.6310 -9.6310 -6.6681 -6.6681 -5.8508 -5.8508 -5.7226 -5.7226 1.2689 1.2689 2.5664 2.5664 2.8692 2.8692 9.9619 9.9619 10.2283 10.2283 10.5934 10.5934 11.7152 11.7152 k = 0.0727 0.5000 0.0727 ( 2752 PWs) bands (ev): -22.0296 -22.0296 -9.6360 -9.6360 -6.6637 -6.6637 -5.8459 -5.8459 -5.7174 -5.7174 1.2526 1.2526 2.5785 2.5785 2.8796 2.8796 9.9500 9.9500 10.2279 10.2279 10.6349 10.6349 11.7099 11.7099 k = 0.0636 0.5000 0.0636 ( 2760 PWs) bands (ev): -22.0301 -22.0301 -9.6405 -9.6405 -6.6598 -6.6598 -5.8416 -5.8416 -5.7128 -5.7128 1.2378 1.2378 2.5889 2.5889 2.8890 2.8890 9.9395 9.9395 10.2276 10.2276 10.6719 10.6719 11.7054 11.7054 k = 0.0545 0.5000 0.0545 ( 2766 PWs) bands (ev): -22.0305 -22.0305 -9.6444 -9.6444 -6.6564 -6.6564 -5.8377 -5.8377 -5.7087 -5.7087 1.2246 1.2246 2.5977 2.5977 2.8974 2.8974 9.9304 9.9304 10.2275 10.2275 10.7041 10.7041 11.7018 11.7018 k = 0.0455 0.5000 0.0455 ( 2762 PWs) bands (ev): -22.0309 -22.0309 -9.6478 -9.6478 -6.6534 -6.6534 -5.8344 -5.8344 -5.7051 -5.7051 1.2133 1.2133 2.6050 2.6050 2.9046 2.9046 9.9227 9.9227 10.2275 10.2275 10.7313 10.7313 11.6990 11.6990 k = 0.0364 0.5000 0.0364 ( 2758 PWs) bands (ev): -22.0312 -22.0312 -9.6505 -9.6505 -6.6509 -6.6509 -5.8317 -5.8317 -5.7022 -5.7022 1.2039 1.2039 2.6109 2.6109 2.9106 2.9106 9.9164 9.9164 10.2275 10.2275 10.7536 10.7536 11.6969 11.6969 k = 0.0273 0.5000 0.0273 ( 2758 PWs) bands (ev): -22.0314 -22.0314 -9.6527 -9.6527 -6.6490 -6.6490 -5.8295 -5.8295 -5.6999 -5.6999 1.1965 1.1965 2.6153 2.6153 2.9154 2.9154 9.9116 9.9116 10.2275 10.2275 10.7708 10.7708 11.6953 11.6953 k = 0.0182 0.5000 0.0182 ( 2762 PWs) bands (ev): -22.0316 -22.0316 -9.6542 -9.6542 -6.6476 -6.6476 -5.8280 -5.8280 -5.6983 -5.6983 1.1912 1.1912 2.6184 2.6184 2.9188 2.9188 9.9081 9.9081 10.2276 10.2276 10.7831 10.7831 11.6943 11.6943 k = 0.0091 0.5000 0.0091 ( 2762 PWs) bands (ev): -22.0317 -22.0317 -9.6551 -9.6551 -6.6467 -6.6467 -5.8271 -5.8271 -5.6973 -5.6973 1.1879 1.1879 2.6203 2.6203 2.9209 2.9209 9.9060 9.9060 10.2276 10.2276 10.7905 10.7905 11.6937 11.6937 k = 0.0000 0.5000-0.0000 ( 2762 PWs) bands (ev): -22.0318 -22.0318 -9.6555 -9.6555 -6.6465 -6.6465 -5.8268 -5.8268 -5.6970 -5.6970 1.1869 1.1869 2.6209 2.6209 2.9216 2.9216 9.9053 9.9053 10.2276 10.2276 10.7929 10.7929 11.6935 11.6935 k = 0.5000 0.5000-0.0000 ( 2752 PWs) bands (ev): -22.0107 -22.0107 -9.4492 -9.4492 -6.8464 -6.8464 -6.1090 -6.1090 -5.7729 -5.7729 1.7687 1.7687 2.0339 2.0339 3.0356 3.0356 8.3258 8.3258 9.2469 9.2469 10.9861 10.9861 10.9980 10.9980 k = 0.5000 0.5000 0.0128 ( 2744 PWs) bands (ev): -22.0107 -22.0107 -9.4490 -9.4490 -6.8463 -6.8463 -6.1089 -6.1089 -5.7733 -5.7733 1.7681 1.7681 2.0334 2.0334 3.0326 3.0326 8.3292 8.3292 9.2524 9.2524 10.9859 10.9859 10.9979 10.9979 k = 0.5000 0.5000 0.0256 ( 2736 PWs) bands (ev): -22.0106 -22.0106 -9.4485 -9.4485 -6.8463 -6.8463 -6.1084 -6.1084 -5.7747 -5.7747 1.7664 1.7664 2.0319 2.0319 3.0237 3.0237 8.3392 8.3392 9.2685 9.2685 10.9854 10.9854 10.9978 10.9978 k = 0.5000 0.5000 0.0385 ( 2736 PWs) bands (ev): -22.0104 -22.0104 -9.4476 -9.4476 -6.8462 -6.8462 -6.1076 -6.1076 -5.7769 -5.7769 1.7635 1.7635 2.0295 2.0295 3.0090 3.0090 8.3558 8.3558 9.2953 9.2953 10.9846 10.9846 10.9976 10.9976 k = 0.5000 0.5000 0.0513 ( 2736 PWs) bands (ev): -22.0102 -22.0102 -9.4463 -9.4463 -6.8460 -6.8460 -6.1065 -6.1065 -5.7800 -5.7800 1.7594 1.7594 2.0260 2.0260 2.9887 2.9887 8.3790 8.3790 9.3324 9.3324 10.9836 10.9836 10.9974 10.9974 k = 0.5000 0.5000 0.0641 ( 2748 PWs) bands (ev): -22.0099 -22.0099 -9.4448 -9.4448 -6.8458 -6.8458 -6.1050 -6.1050 -5.7839 -5.7839 1.7542 1.7542 2.0216 2.0216 2.9631 2.9631 8.4088 8.4088 9.3795 9.3795 10.9823 10.9823 10.9972 10.9972 k = 0.5000 0.5000 0.0769 ( 2744 PWs) bands (ev): -22.0096 -22.0096 -9.4428 -9.4428 -6.8456 -6.8456 -6.1033 -6.1033 -5.7886 -5.7886 1.7479 1.7479 2.0163 2.0163 2.9326 2.9326 8.4450 8.4450 9.4363 9.4363 10.9809 10.9809 10.9971 10.9971 k = 0.5000 0.5000 0.0897 ( 2744 PWs) bands (ev): -22.0092 -22.0092 -9.4406 -9.4406 -6.8454 -6.8454 -6.1013 -6.1013 -5.7940 -5.7940 1.7405 1.7405 2.0102 2.0102 2.8975 2.8975 8.4876 8.4876 9.5021 9.5021 10.9796 10.9796 10.9973 10.9973 k = 0.5000 0.5000 0.1026 ( 2744 PWs) bands (ev): -22.0087 -22.0087 -9.4380 -9.4380 -6.8452 -6.8452 -6.0990 -6.0990 -5.8002 -5.8002 1.7321 1.7321 2.0031 2.0031 2.8584 2.8584 8.5364 8.5364 9.5766 9.5766 10.9784 10.9784 10.9978 10.9978 k = 0.5000 0.5000 0.1154 ( 2748 PWs) bands (ev): -22.0082 -22.0082 -9.4351 -9.4351 -6.8450 -6.8450 -6.0964 -6.0964 -5.8070 -5.8070 1.7228 1.7228 1.9953 1.9953 2.8156 2.8156 8.5915 8.5915 9.6590 9.6590 10.9774 10.9774 10.9987 10.9987 k = 0.5000 0.5000 0.1282 ( 2748 PWs) bands (ev): -22.0076 -22.0076 -9.4320 -9.4320 -6.8448 -6.8448 -6.0936 -6.0936 -5.8144 -5.8144 1.7124 1.7124 1.9868 1.9868 2.7698 2.7698 8.6525 8.6525 9.7488 9.7488 10.9767 10.9767 11.0002 11.0002 k = 0.5000 0.5000 0.1410 ( 2748 PWs) bands (ev): -22.0070 -22.0070 -9.4286 -9.4286 -6.8446 -6.8446 -6.0905 -6.0905 -5.8223 -5.8223 1.7012 1.7012 1.9775 1.9775 2.7213 2.7213 8.7194 8.7194 9.8454 9.8454 10.9766 10.9766 11.0023 11.0023 k = 0.5000 0.5000 0.1538 ( 2736 PWs) bands (ev): -22.0064 -22.0064 -9.4250 -9.4250 -6.8444 -6.8444 -6.0872 -6.0872 -5.8307 -5.8307 1.6892 1.6892 1.9676 1.9676 2.6707 2.6707 8.7920 8.7920 9.9481 9.9481 10.9770 10.9770 11.0053 11.0053 k = 0.5000 0.5000 0.1667 ( 2736 PWs) bands (ev): -22.0057 -22.0057 -9.4211 -9.4211 -6.8443 -6.8443 -6.0838 -6.0838 -5.8394 -5.8394 1.6764 1.6764 1.9572 1.9572 2.6185 2.6185 8.8701 8.8701 10.0562 10.0562 10.9782 10.9782 11.0091 11.0091 k = 0.5000 0.5000 0.1795 ( 2736 PWs) bands (ev): -22.0050 -22.0050 -9.4171 -9.4171 -6.8442 -6.8442 -6.0802 -6.0802 -5.8485 -5.8485 1.6629 1.6629 1.9462 1.9462 2.5651 2.5651 8.9536 8.9536 10.1690 10.1690 10.9802 10.9802 11.0140 11.0140 k = 0.5000 0.5000 0.1923 ( 2744 PWs) bands (ev): -22.0043 -22.0043 -9.4129 -9.4129 -6.8442 -6.8442 -6.0764 -6.0764 -5.8578 -5.8578 1.6487 1.6487 1.9348 1.9348 2.5109 2.5109 9.0421 9.0421 10.2859 10.2859 10.9831 10.9831 11.0199 11.0199 k = 0.5000 0.5000 0.2051 ( 2736 PWs) bands (ev): -22.0035 -22.0035 -9.4085 -9.4085 -6.8443 -6.8443 -6.0725 -6.0725 -5.8673 -5.8673 1.6340 1.6340 1.9231 1.9231 2.4565 2.4565 9.1354 9.1354 10.4062 10.4062 10.9870 10.9870 11.0271 11.0271 k = 0.5000 0.5000 0.2179 ( 2728 PWs) bands (ev): -22.0027 -22.0027 -9.4041 -9.4041 -6.8444 -6.8444 -6.0685 -6.0685 -5.8769 -5.8769 1.6187 1.6187 1.9111 1.9111 2.4022 2.4022 9.2332 9.2332 10.5292 10.5292 10.9921 10.9921 11.0356 11.0356 k = 0.5000 0.5000 0.2308 ( 2744 PWs) bands (ev): -22.0019 -22.0019 -9.3995 -9.3995 -6.8446 -6.8446 -6.0644 -6.0644 -5.8864 -5.8864 1.6030 1.6030 1.8989 1.8989 2.3483 2.3483 9.3353 9.3353 10.6541 10.6541 10.9984 10.9984 11.0455 11.0455 k = 0.5000 0.5000 0.2436 ( 2760 PWs) bands (ev): -22.0011 -22.0011 -9.3949 -9.3949 -6.8449 -6.8449 -6.0602 -6.0602 -5.8960 -5.8960 1.5870 1.5870 1.8866 1.8866 2.2953 2.2953 9.4413 9.4413 10.7803 10.7803 11.0059 11.0059 11.0569 11.0569 k = 0.5000 0.5000 0.2564 ( 2760 PWs) bands (ev): -22.0003 -22.0003 -9.3903 -9.3903 -6.8453 -6.8453 -6.0561 -6.0561 -5.9054 -5.9054 1.5706 1.5706 1.8742 1.8742 2.2435 2.2435 9.5509 9.5509 10.9066 10.9066 11.0147 11.0147 11.0702 11.0702 k = 0.5000 0.5000 0.2692 ( 2752 PWs) bands (ev): -21.9995 -21.9995 -9.3857 -9.3857 -6.8458 -6.8458 -6.0519 -6.0519 -5.9146 -5.9146 1.5541 1.5541 1.8619 1.8619 2.1932 2.1932 9.6635 9.6635 11.0248 11.0248 11.0298 11.0298 11.0881 11.0881 k = 0.5000 0.5000 0.2821 ( 2760 PWs) bands (ev): -21.9987 -21.9987 -9.3811 -9.3811 -6.8464 -6.8464 -6.0478 -6.0478 -5.9237 -5.9237 1.5374 1.5374 1.8497 1.8497 2.1446 2.1446 9.7789 9.7789 11.0361 11.0361 11.0934 11.0934 11.1661 11.1661 k = 0.5000 0.5000 0.2949 ( 2752 PWs) bands (ev): -21.9979 -21.9979 -9.3765 -9.3765 -6.8470 -6.8470 -6.0437 -6.0437 -5.9324 -5.9324 1.5207 1.5207 1.8377 1.8377 2.0980 2.0980 9.8964 9.8964 11.0489 11.0489 11.1130 11.1130 11.2881 11.2881 k = 0.5000 0.5000 0.3077 ( 2752 PWs) bands (ev): -21.9972 -21.9972 -9.3721 -9.3721 -6.8478 -6.8478 -6.0398 -6.0398 -5.9407 -5.9407 1.5040 1.5040 1.8260 1.8260 2.0537 2.0537 10.0155 10.0155 11.0629 11.0629 11.1319 11.1319 11.4099 11.4099 k = 0.5000 0.5000 0.3205 ( 2744 PWs) bands (ev): -21.9964 -21.9964 -9.3678 -9.3678 -6.8486 -6.8486 -6.0359 -6.0359 -5.9487 -5.9487 1.4875 1.4875 1.8146 1.8146 2.0118 2.0118 10.1354 10.1354 11.0781 11.0781 11.1518 11.1518 11.5289 11.5289 k = 0.5000 0.5000 0.3333 ( 2756 PWs) bands (ev): -21.9957 -21.9957 -9.3636 -9.3636 -6.8494 -6.8494 -6.0322 -6.0322 -5.9563 -5.9563 1.4712 1.4712 1.8036 1.8036 1.9725 1.9725 10.2555 10.2555 11.0944 11.0944 11.1726 11.1726 11.6441 11.6441 k = 0.5000 0.5000 0.3462 ( 2756 PWs) bands (ev): -21.9950 -21.9950 -9.3597 -9.3597 -6.8503 -6.8503 -6.0286 -6.0286 -5.9634 -5.9634 1.4552 1.4552 1.7932 1.7932 1.9359 1.9359 10.3747 10.3747 11.1120 11.1120 11.1945 11.1945 11.7547 11.7547 k = 0.5000 0.5000 0.3590 ( 2756 PWs) bands (ev): -21.9944 -21.9944 -9.3559 -9.3559 -6.8512 -6.8512 -6.0252 -6.0252 -5.9700 -5.9700 1.4398 1.4398 1.7833 1.7833 1.9022 1.9022 10.4921 10.4921 11.1306 11.1306 11.2172 11.2172 11.8598 11.8598 k = 0.5000 0.5000 0.3718 ( 2756 PWs) bands (ev): -21.9938 -21.9938 -9.3524 -9.3524 -6.8521 -6.8521 -6.0220 -6.0220 -5.9761 -5.9761 1.4250 1.4250 1.7741 1.7741 1.8715 1.8715 10.6062 10.6062 11.1503 11.1503 11.2405 11.2405 11.9585 11.9585 k = 0.5000 0.5000 0.3846 ( 2764 PWs) bands (ev): -21.9932 -21.9932 -9.3491 -9.3491 -6.8530 -6.8530 -6.0191 -6.0191 -5.9817 -5.9817 1.4110 1.4110 1.7655 1.7655 1.8437 1.8437 10.7156 10.7156 11.1713 11.1713 11.2640 11.2640 12.0497 12.0497 k = 0.5000 0.5000 0.3974 ( 2764 PWs) bands (ev): -21.9927 -21.9927 -9.3461 -9.3461 -6.8538 -6.8538 -6.0164 -6.0164 -5.9867 -5.9867 1.3978 1.3978 1.7577 1.7577 1.8189 1.8189 10.8183 10.8183 11.1938 11.1938 11.2874 11.2874 12.1323 12.1323 k = 0.5000 0.5000 0.4103 ( 2772 PWs) bands (ev): -21.9923 -21.9923 -9.3434 -9.3434 -6.8546 -6.8546 -6.0140 -6.0140 -5.9911 -5.9911 1.3858 1.3858 1.7507 1.7507 1.7971 1.7971 10.9116 10.9116 11.2185 11.2185 11.3103 11.3103 12.2049 12.2049 k = 0.5000 0.5000 0.4231 ( 2780 PWs) bands (ev): -21.9919 -21.9919 -9.3410 -9.3410 -6.8554 -6.8554 -6.0119 -6.0119 -5.9950 -5.9950 1.3750 1.3750 1.7445 1.7445 1.7783 1.7783 10.9927 10.9927 11.2465 11.2465 11.3321 11.3321 12.2658 12.2658 k = 0.5000 0.5000 0.4359 ( 2784 PWs) bands (ev): -21.9915 -21.9915 -9.3390 -9.3390 -6.8560 -6.8560 -6.0100 -6.0100 -5.9983 -5.9983 1.3656 1.3656 1.7392 1.7392 1.7625 1.7625 11.0582 11.0582 11.2787 11.2787 11.3523 11.3523 12.3125 12.3125 k = 0.5000 0.5000 0.4487 ( 2800 PWs) bands (ev): -21.9912 -21.9912 -9.3373 -9.3373 -6.8566 -6.8566 -6.0085 -6.0085 -6.0010 -6.0010 1.3577 1.3577 1.7348 1.7348 1.7496 1.7496 11.1068 11.1068 11.3142 11.3142 11.3702 11.3702 12.3424 12.3424 k = 0.5000 0.5000 0.4615 ( 2800 PWs) bands (ev): -21.9910 -21.9910 -9.3360 -9.3360 -6.8571 -6.8571 -6.0073 -6.0073 -6.0031 -6.0031 1.3514 1.3514 1.7314 1.7314 1.7397 1.7397 11.1399 11.1399 11.3495 11.3495 11.3851 11.3851 12.3561 12.3561 k = 0.5000 0.5000 0.4744 ( 2800 PWs) bands (ev): -21.9909 -21.9909 -9.3350 -9.3350 -6.8574 -6.8574 -6.0065 -6.0065 -6.0046 -6.0046 1.3468 1.3468 1.7289 1.7289 1.7326 1.7326 11.1607 11.1607 11.3792 11.3792 11.3963 11.3963 12.3589 12.3590 k = 0.5000 0.5000 0.4872 ( 2800 PWs) bands (ev): -21.9908 -21.9908 -9.3344 -9.3344 -6.8576 -6.8576 -6.0060 -6.0060 -6.0055 -6.0055 1.3440 1.3440 1.7274 1.7274 1.7283 1.7283 11.1722 11.1722 11.3988 11.3988 11.4033 11.4033 12.3578 12.3578 k = 0.5000 0.5000 0.5000 ( 2800 PWs) bands (ev): -21.9907 -21.9907 -9.3342 -9.3342 -6.8576 -6.8576 -6.0058 -6.0058 -6.0058 -6.0058 1.3431 1.3431 1.7269 1.7269 1.7269 1.7269 11.1758 11.1758 11.4056 11.4056 11.4056 11.4056 12.3569 12.3569 Writing output data file RbBr.save init_run : 0.23s CPU 0.64s WALL ( 1 calls) electrons : 40.04s CPU 42.31s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.16s WALL ( 1 calls) potinit : 0.00s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 40.04s CPU 42.31s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 300 calls) cegterg : 37.63s CPU 38.35s WALL ( 450 calls) Called by sum_band: Called by *egterg: h_psi : 16.72s CPU 17.30s WALL ( 7590 calls) s_psi : 0.64s CPU 0.58s WALL ( 7590 calls) g_psi : 0.11s CPU 0.07s WALL ( 6840 calls) cdiaghg : 18.53s CPU 18.77s WALL ( 7140 calls) cegterg:over : 1.17s CPU 1.21s WALL ( 6840 calls) cegterg:upda : 0.94s CPU 1.01s WALL ( 6840 calls) cegterg:last : 0.46s CPU 0.49s WALL ( 1077 calls) cdiaghg:chol : 0.92s CPU 0.96s WALL ( 7140 calls) cdiaghg:inve : 0.29s CPU 0.27s WALL ( 7140 calls) cdiaghg:para : 1.25s CPU 1.26s WALL ( 14280 calls) Called by h_psi: h_psi:vloc : 15.44s CPU 15.89s WALL ( 7590 calls) h_psi:vnl : 1.23s CPU 1.38s WALL ( 7590 calls) add_vuspsi : 0.63s CPU 0.69s WALL ( 7590 calls) General routines calbec : 0.58s CPU 0.67s WALL ( 7590 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.60s CPU 14.90s WALL ( 329600 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.10s WALL ( 600 calls) Parallel routines fft_scatter : 7.61s CPU 7.71s WALL ( 329623 calls) PWSCF : 0m46.56s CPU 1m13.96s WALL This run was terminated on: 16: 4:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=