Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:37: 2 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: ./SrMg.save/ file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 46 28 8 1433 684 108 Max 48 29 9 1435 695 113 Sum 1685 1033 301 51627 24837 3959 bravais-lattice index = 14 lattice parameter (alat) = 7.3850 a.u. unit-cell volume = 402.7728 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.385049 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 Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Mg 10.00 24.30500 Mg( 1.00) Sr 10.00 87.62000 Sr( 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= 313 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031949 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031949 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031949 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031949 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031949 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031949 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031949 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031949 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031949 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031949 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031949 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031949 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031949 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031949 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031949 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031949 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031949 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031949 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031949 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031949 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031949 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031949 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031949 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031949 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031949 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031949 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031949 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031949 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031949 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031949 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031949 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031949 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031949 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031949 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031949 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031949 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031949 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031949 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031949 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031949 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031949 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031949 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031949 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031949 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031949 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031949 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031949 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031949 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031949 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031949 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031949 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031949 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031949 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031949 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031949 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031949 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031949 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031949 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031949 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031949 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031949 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031949 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031949 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031949 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031949 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031949 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031949 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031949 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031949 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031949 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031949 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031949 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031949 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031949 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031949 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031949 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031949 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031949 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031949 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031949 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031949 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031949 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 86) = ( 0.4912281 0.4912281 -0.0000000), wk = 0.0031949 k( 87) = ( 0.4824561 0.4824561 -0.0000000), wk = 0.0031949 k( 88) = ( 0.4736842 0.4736842 -0.0000000), wk = 0.0031949 k( 89) = ( 0.4649123 0.4649123 -0.0000000), wk = 0.0031949 k( 90) = ( 0.4561404 0.4561403 -0.0000000), wk = 0.0031949 k( 91) = ( 0.4473684 0.4473684 -0.0000000), wk = 0.0031949 k( 92) = ( 0.4385965 0.4385965 -0.0000000), wk = 0.0031949 k( 93) = ( 0.4298246 0.4298246 -0.0000000), wk = 0.0031949 k( 94) = ( 0.4210526 0.4210526 -0.0000000), wk = 0.0031949 k( 95) = ( 0.4122807 0.4122807 -0.0000000), wk = 0.0031949 k( 96) = ( 0.4035088 0.4035088 -0.0000000), wk = 0.0031949 k( 97) = ( 0.3947368 0.3947368 -0.0000000), wk = 0.0031949 k( 98) = ( 0.3859649 0.3859649 -0.0000000), wk = 0.0031949 k( 99) = ( 0.3771930 0.3771930 -0.0000000), wk = 0.0031949 k( 100) = ( 0.3684211 0.3684210 -0.0000000), wk = 0.0031949 k( 101) = ( 0.3596491 0.3596491 -0.0000000), wk = 0.0031949 k( 102) = ( 0.3508772 0.3508772 -0.0000000), wk = 0.0031949 k( 103) = ( 0.3421053 0.3421053 -0.0000000), wk = 0.0031949 k( 104) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0031949 k( 105) = ( 0.3245614 0.3245614 -0.0000000), wk = 0.0031949 k( 106) = ( 0.3157895 0.3157895 -0.0000000), wk = 0.0031949 k( 107) = ( 0.3070175 0.3070175 -0.0000000), wk = 0.0031949 k( 108) = ( 0.2982456 0.2982456 -0.0000000), wk = 0.0031949 k( 109) = ( 0.2894737 0.2894737 -0.0000000), wk = 0.0031949 k( 110) = ( 0.2807018 0.2807017 -0.0000000), wk = 0.0031949 k( 111) = ( 0.2719298 0.2719298 -0.0000000), wk = 0.0031949 k( 112) = ( 0.2631579 0.2631579 -0.0000000), wk = 0.0031949 k( 113) = ( 0.2543860 0.2543860 -0.0000000), wk = 0.0031949 k( 114) = ( 0.2456140 0.2456140 -0.0000000), wk = 0.0031949 k( 115) = ( 0.2368421 0.2368421 -0.0000000), wk = 0.0031949 k( 116) = ( 0.2280702 0.2280702 -0.0000000), wk = 0.0031949 k( 117) = ( 0.2192983 0.2192982 -0.0000000), wk = 0.0031949 k( 118) = ( 0.2105263 0.2105263 -0.0000000), wk = 0.0031949 k( 119) = ( 0.2017544 0.2017544 -0.0000000), wk = 0.0031949 k( 120) = ( 0.1929825 0.1929825 -0.0000000), wk = 0.0031949 k( 121) = ( 0.1842105 0.1842105 -0.0000000), wk = 0.0031949 k( 122) = ( 0.1754386 0.1754386 -0.0000000), wk = 0.0031949 k( 123) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0031949 k( 124) = ( 0.1578947 0.1578947 -0.0000000), wk = 0.0031949 k( 125) = ( 0.1491228 0.1491228 -0.0000000), wk = 0.0031949 k( 126) = ( 0.1403509 0.1403509 -0.0000000), wk = 0.0031949 k( 127) = ( 0.1315790 0.1315790 -0.0000000), wk = 0.0031949 k( 128) = ( 0.1228070 0.1228070 -0.0000000), wk = 0.0031949 k( 129) = ( 0.1140351 0.1140351 -0.0000000), wk = 0.0031949 k( 130) = ( 0.1052632 0.1052632 -0.0000000), wk = 0.0031949 k( 131) = ( 0.0964912 0.0964912 -0.0000000), wk = 0.0031949 k( 132) = ( 0.0877193 0.0877193 -0.0000000), wk = 0.0031949 k( 133) = ( 0.0789474 0.0789474 -0.0000000), wk = 0.0031949 k( 134) = ( 0.0701754 0.0701754 -0.0000000), wk = 0.0031949 k( 135) = ( 0.0614035 0.0614035 -0.0000000), wk = 0.0031949 k( 136) = ( 0.0526316 0.0526316 -0.0000000), wk = 0.0031949 k( 137) = ( 0.0438597 0.0438596 -0.0000000), wk = 0.0031949 k( 138) = ( 0.0350877 0.0350877 -0.0000000), wk = 0.0031949 k( 139) = ( 0.0263158 0.0263158 -0.0000000), wk = 0.0031949 k( 140) = ( 0.0175439 0.0175439 -0.0000000), wk = 0.0031949 k( 141) = ( 0.0087719 0.0087719 -0.0000000), wk = 0.0031949 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 144) = ( 0.0071429 0.0071429 0.0071429), wk = 0.0031949 k( 145) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0031949 k( 146) = ( 0.0214286 0.0214286 0.0214286), wk = 0.0031949 k( 147) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0031949 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031949 k( 149) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0031949 k( 150) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0031949 k( 151) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0031949 k( 152) = ( 0.0642857 0.0642857 0.0642857), wk = 0.0031949 k( 153) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031949 k( 154) = ( 0.0785714 0.0785714 0.0785714), wk = 0.0031949 k( 155) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0031949 k( 156) = ( 0.0928571 0.0928571 0.0928571), wk = 0.0031949 k( 157) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031949 k( 158) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031949 k( 159) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0031949 k( 160) = ( 0.1214286 0.1214286 0.1214286), wk = 0.0031949 k( 161) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0031949 k( 162) = ( 0.1357143 0.1357143 0.1357143), wk = 0.0031949 k( 163) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031949 k( 164) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0031949 k( 165) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0031949 k( 166) = ( 0.1642857 0.1642857 0.1642857), wk = 0.0031949 k( 167) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0031949 k( 168) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031949 k( 169) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0031949 k( 170) = ( 0.1928571 0.1928571 0.1928571), wk = 0.0031949 k( 171) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031949 k( 172) = ( 0.2071429 0.2071429 0.2071429), wk = 0.0031949 k( 173) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031949 k( 174) = ( 0.2214286 0.2214286 0.2214286), wk = 0.0031949 k( 175) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0031949 k( 176) = ( 0.2357143 0.2357143 0.2357143), wk = 0.0031949 k( 177) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0031949 k( 178) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 179) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0031949 k( 180) = ( 0.2642857 0.2642857 0.2642857), wk = 0.0031949 k( 181) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0031949 k( 182) = ( 0.2785714 0.2785714 0.2785714), wk = 0.0031949 k( 183) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031949 k( 184) = ( 0.2928571 0.2928571 0.2928571), wk = 0.0031949 k( 185) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031949 k( 186) = ( 0.3071429 0.3071429 0.3071429), wk = 0.0031949 k( 187) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0031949 k( 188) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031949 k( 189) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0031949 k( 190) = ( 0.3357143 0.3357143 0.3357143), wk = 0.0031949 k( 191) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0031949 k( 192) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0031949 k( 193) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031949 k( 194) = ( 0.3642857 0.3642857 0.3642857), wk = 0.0031949 k( 195) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0031949 k( 196) = ( 0.3785714 0.3785714 0.3785714), wk = 0.0031949 k( 197) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0031949 k( 198) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031949 k( 199) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031949 k( 200) = ( 0.4071429 0.4071429 0.4071429), wk = 0.0031949 k( 201) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0031949 k( 202) = ( 0.4214286 0.4214286 0.4214286), wk = 0.0031949 k( 203) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031949 k( 204) = ( 0.4357143 0.4357143 0.4357143), wk = 0.0031949 k( 205) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0031949 k( 206) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0031949 k( 207) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0031949 k( 208) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031949 k( 209) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0031949 k( 210) = ( 0.4785714 0.4785714 0.4785714), wk = 0.0031949 k( 211) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0031949 k( 212) = ( 0.4928571 0.4928571 0.4928571), wk = 0.0031949 k( 213) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 215) = ( 0.4912281 0.5000000 0.4912281), wk = 0.0031949 k( 216) = ( 0.4824561 0.5000000 0.4824561), wk = 0.0031949 k( 217) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0031949 k( 218) = ( 0.4649123 0.5000000 0.4649123), wk = 0.0031949 k( 219) = ( 0.4561404 0.5000000 0.4561403), wk = 0.0031949 k( 220) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0031949 k( 221) = ( 0.4385965 0.5000000 0.4385965), wk = 0.0031949 k( 222) = ( 0.4298246 0.5000000 0.4298246), wk = 0.0031949 k( 223) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0031949 k( 224) = ( 0.4122807 0.5000000 0.4122807), wk = 0.0031949 k( 225) = ( 0.4035088 0.5000000 0.4035088), wk = 0.0031949 k( 226) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0031949 k( 227) = ( 0.3859649 0.5000000 0.3859649), wk = 0.0031949 k( 228) = ( 0.3771930 0.5000000 0.3771930), wk = 0.0031949 k( 229) = ( 0.3684211 0.5000000 0.3684210), wk = 0.0031949 k( 230) = ( 0.3596491 0.5000000 0.3596491), wk = 0.0031949 k( 231) = ( 0.3508772 0.5000000 0.3508772), wk = 0.0031949 k( 232) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0031949 k( 233) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0031949 k( 234) = ( 0.3245614 0.5000000 0.3245614), wk = 0.0031949 k( 235) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0031949 k( 236) = ( 0.3070175 0.5000000 0.3070175), wk = 0.0031949 k( 237) = ( 0.2982456 0.5000000 0.2982456), wk = 0.0031949 k( 238) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0031949 k( 239) = ( 0.2807018 0.5000000 0.2807017), wk = 0.0031949 k( 240) = ( 0.2719298 0.5000000 0.2719298), wk = 0.0031949 k( 241) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0031949 k( 242) = ( 0.2543860 0.5000000 0.2543860), wk = 0.0031949 k( 243) = ( 0.2456140 0.5000000 0.2456140), wk = 0.0031949 k( 244) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0031949 k( 245) = ( 0.2280702 0.5000000 0.2280702), wk = 0.0031949 k( 246) = ( 0.2192983 0.5000000 0.2192982), wk = 0.0031949 k( 247) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0031949 k( 248) = ( 0.2017544 0.5000000 0.2017544), wk = 0.0031949 k( 249) = ( 0.1929825 0.5000000 0.1929825), wk = 0.0031949 k( 250) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0031949 k( 251) = ( 0.1754386 0.5000000 0.1754386), wk = 0.0031949 k( 252) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0031949 k( 253) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0031949 k( 254) = ( 0.1491228 0.5000000 0.1491228), wk = 0.0031949 k( 255) = ( 0.1403509 0.5000000 0.1403509), wk = 0.0031949 k( 256) = ( 0.1315790 0.5000000 0.1315789), wk = 0.0031949 k( 257) = ( 0.1228070 0.5000000 0.1228070), wk = 0.0031949 k( 258) = ( 0.1140351 0.5000000 0.1140351), wk = 0.0031949 k( 259) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0031949 k( 260) = ( 0.0964912 0.5000000 0.0964912), wk = 0.0031949 k( 261) = ( 0.0877193 0.5000000 0.0877193), wk = 0.0031949 k( 262) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0031949 k( 263) = ( 0.0701754 0.5000000 0.0701754), wk = 0.0031949 k( 264) = ( 0.0614035 0.5000000 0.0614035), wk = 0.0031949 k( 265) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0031949 k( 266) = ( 0.0438597 0.5000000 0.0438596), wk = 0.0031949 k( 267) = ( 0.0350877 0.5000000 0.0350877), wk = 0.0031949 k( 268) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0031949 k( 269) = ( 0.0175439 0.5000000 0.0175439), wk = 0.0031949 k( 270) = ( 0.0087719 0.5000000 0.0087719), wk = 0.0031949 k( 271) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031949 k( 272) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031949 k( 273) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031949 k( 274) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031949 k( 275) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031949 k( 276) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031949 k( 277) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031949 k( 278) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031949 k( 279) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031949 k( 280) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031949 k( 281) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031949 k( 282) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031949 k( 283) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031949 k( 284) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031949 k( 285) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031949 k( 286) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031949 k( 287) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031949 k( 288) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031949 k( 289) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031949 k( 290) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031949 k( 291) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031949 k( 292) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031949 k( 293) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031949 k( 294) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031949 k( 295) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031949 k( 296) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031949 k( 297) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031949 k( 298) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031949 k( 299) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031949 k( 300) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031949 k( 301) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031949 k( 302) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031949 k( 303) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031949 k( 304) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031949 k( 305) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031949 k( 306) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031949 k( 307) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031949 k( 308) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031949 k( 309) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031949 k( 310) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031949 k( 311) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031949 k( 312) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031949 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031949 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031949 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031949 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031949 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031949 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031949 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031949 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031949 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031949 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031949 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031949 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031949 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031949 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031949 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031949 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031949 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031949 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031949 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031949 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031949 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031949 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031949 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031949 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031949 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031949 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031949 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031949 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031949 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031949 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031949 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031949 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031949 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031949 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031949 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031949 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031949 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031949 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031949 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031949 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031949 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031949 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031949 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031949 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031949 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031949 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031949 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031949 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031949 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031949 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031949 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031949 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031949 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031949 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031949 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031949 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031949 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031949 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031949 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031949 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031949 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031949 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031949 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031949 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031949 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031949 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031949 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031949 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031949 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031949 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031949 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031949 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031949 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031949 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031949 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031949 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031949 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031949 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031949 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031949 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031949 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031949 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031949 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031949 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031949 k( 86) = ( 0.4912281 0.4912281 0.0000000), wk = 0.0031949 k( 87) = ( 0.4824561 0.4824561 0.0000000), wk = 0.0031949 k( 88) = ( 0.4736842 0.4736842 0.0000000), wk = 0.0031949 k( 89) = ( 0.4649123 0.4649123 0.0000000), wk = 0.0031949 k( 90) = ( 0.4561404 0.4561404 0.0000000), wk = 0.0031949 k( 91) = ( 0.4473684 0.4473684 0.0000000), wk = 0.0031949 k( 92) = ( 0.4385965 0.4385965 0.0000000), wk = 0.0031949 k( 93) = ( 0.4298246 0.4298246 0.0000000), wk = 0.0031949 k( 94) = ( 0.4210526 0.4210526 0.0000000), wk = 0.0031949 k( 95) = ( 0.4122807 0.4122807 0.0000000), wk = 0.0031949 k( 96) = ( 0.4035088 0.4035088 0.0000000), wk = 0.0031949 k( 97) = ( 0.3947368 0.3947368 0.0000000), wk = 0.0031949 k( 98) = ( 0.3859649 0.3859649 0.0000000), wk = 0.0031949 k( 99) = ( 0.3771930 0.3771930 0.0000000), wk = 0.0031949 k( 100) = ( 0.3684211 0.3684211 0.0000000), wk = 0.0031949 k( 101) = ( 0.3596491 0.3596491 0.0000000), wk = 0.0031949 k( 102) = ( 0.3508772 0.3508772 0.0000000), wk = 0.0031949 k( 103) = ( 0.3421053 0.3421053 0.0000000), wk = 0.0031949 k( 104) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0031949 k( 105) = ( 0.3245614 0.3245614 0.0000000), wk = 0.0031949 k( 106) = ( 0.3157895 0.3157895 0.0000000), wk = 0.0031949 k( 107) = ( 0.3070175 0.3070175 0.0000000), wk = 0.0031949 k( 108) = ( 0.2982456 0.2982456 0.0000000), wk = 0.0031949 k( 109) = ( 0.2894737 0.2894737 0.0000000), wk = 0.0031949 k( 110) = ( 0.2807018 0.2807018 0.0000000), wk = 0.0031949 k( 111) = ( 0.2719298 0.2719298 0.0000000), wk = 0.0031949 k( 112) = ( 0.2631579 0.2631579 0.0000000), wk = 0.0031949 k( 113) = ( 0.2543860 0.2543860 0.0000000), wk = 0.0031949 k( 114) = ( 0.2456140 0.2456140 0.0000000), wk = 0.0031949 k( 115) = ( 0.2368421 0.2368421 0.0000000), wk = 0.0031949 k( 116) = ( 0.2280702 0.2280702 0.0000000), wk = 0.0031949 k( 117) = ( 0.2192983 0.2192983 0.0000000), wk = 0.0031949 k( 118) = ( 0.2105263 0.2105263 0.0000000), wk = 0.0031949 k( 119) = ( 0.2017544 0.2017544 0.0000000), wk = 0.0031949 k( 120) = ( 0.1929825 0.1929825 0.0000000), wk = 0.0031949 k( 121) = ( 0.1842105 0.1842105 0.0000000), wk = 0.0031949 k( 122) = ( 0.1754386 0.1754386 0.0000000), wk = 0.0031949 k( 123) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0031949 k( 124) = ( 0.1578947 0.1578947 0.0000000), wk = 0.0031949 k( 125) = ( 0.1491228 0.1491228 0.0000000), wk = 0.0031949 k( 126) = ( 0.1403509 0.1403509 0.0000000), wk = 0.0031949 k( 127) = ( 0.1315790 0.1315790 0.0000000), wk = 0.0031949 k( 128) = ( 0.1228070 0.1228070 0.0000000), wk = 0.0031949 k( 129) = ( 0.1140351 0.1140351 0.0000000), wk = 0.0031949 k( 130) = ( 0.1052632 0.1052632 0.0000000), wk = 0.0031949 k( 131) = ( 0.0964912 0.0964912 0.0000000), wk = 0.0031949 k( 132) = ( 0.0877193 0.0877193 0.0000000), wk = 0.0031949 k( 133) = ( 0.0789474 0.0789474 0.0000000), wk = 0.0031949 k( 134) = ( 0.0701754 0.0701754 0.0000000), wk = 0.0031949 k( 135) = ( 0.0614035 0.0614035 0.0000000), wk = 0.0031949 k( 136) = ( 0.0526316 0.0526316 0.0000000), wk = 0.0031949 k( 137) = ( 0.0438597 0.0438597 0.0000000), wk = 0.0031949 k( 138) = ( 0.0350877 0.0350877 0.0000000), wk = 0.0031949 k( 139) = ( 0.0263158 0.0263158 0.0000000), wk = 0.0031949 k( 140) = ( 0.0175439 0.0175439 0.0000000), wk = 0.0031949 k( 141) = ( 0.0087719 0.0087719 0.0000000), wk = 0.0031949 k( 142) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031949 k( 144) = ( 0.0071429 0.0071429 0.0071429), wk = 0.0031949 k( 145) = ( 0.0142857 0.0142857 0.0142857), wk = 0.0031949 k( 146) = ( 0.0214286 0.0214286 0.0214286), wk = 0.0031949 k( 147) = ( 0.0285714 0.0285714 0.0285714), wk = 0.0031949 k( 148) = ( 0.0357143 0.0357143 0.0357143), wk = 0.0031949 k( 149) = ( 0.0428571 0.0428571 0.0428571), wk = 0.0031949 k( 150) = ( 0.0500000 0.0500000 0.0500000), wk = 0.0031949 k( 151) = ( 0.0571429 0.0571429 0.0571429), wk = 0.0031949 k( 152) = ( 0.0642857 0.0642857 0.0642857), wk = 0.0031949 k( 153) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0031949 k( 154) = ( 0.0785714 0.0785714 0.0785714), wk = 0.0031949 k( 155) = ( 0.0857143 0.0857143 0.0857143), wk = 0.0031949 k( 156) = ( 0.0928571 0.0928571 0.0928571), wk = 0.0031949 k( 157) = ( 0.1000000 0.1000000 0.1000000), wk = 0.0031949 k( 158) = ( 0.1071429 0.1071429 0.1071429), wk = 0.0031949 k( 159) = ( 0.1142857 0.1142857 0.1142857), wk = 0.0031949 k( 160) = ( 0.1214286 0.1214286 0.1214286), wk = 0.0031949 k( 161) = ( 0.1285714 0.1285714 0.1285714), wk = 0.0031949 k( 162) = ( 0.1357143 0.1357143 0.1357143), wk = 0.0031949 k( 163) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0031949 k( 164) = ( 0.1500000 0.1500000 0.1500000), wk = 0.0031949 k( 165) = ( 0.1571429 0.1571429 0.1571429), wk = 0.0031949 k( 166) = ( 0.1642857 0.1642857 0.1642857), wk = 0.0031949 k( 167) = ( 0.1714286 0.1714286 0.1714286), wk = 0.0031949 k( 168) = ( 0.1785714 0.1785714 0.1785714), wk = 0.0031949 k( 169) = ( 0.1857143 0.1857143 0.1857143), wk = 0.0031949 k( 170) = ( 0.1928571 0.1928571 0.1928571), wk = 0.0031949 k( 171) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0031949 k( 172) = ( 0.2071429 0.2071429 0.2071429), wk = 0.0031949 k( 173) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0031949 k( 174) = ( 0.2214286 0.2214286 0.2214286), wk = 0.0031949 k( 175) = ( 0.2285714 0.2285714 0.2285714), wk = 0.0031949 k( 176) = ( 0.2357143 0.2357143 0.2357143), wk = 0.0031949 k( 177) = ( 0.2428571 0.2428571 0.2428571), wk = 0.0031949 k( 178) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031949 k( 179) = ( 0.2571429 0.2571429 0.2571429), wk = 0.0031949 k( 180) = ( 0.2642857 0.2642857 0.2642857), wk = 0.0031949 k( 181) = ( 0.2714286 0.2714286 0.2714286), wk = 0.0031949 k( 182) = ( 0.2785714 0.2785714 0.2785714), wk = 0.0031949 k( 183) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0031949 k( 184) = ( 0.2928571 0.2928571 0.2928571), wk = 0.0031949 k( 185) = ( 0.3000000 0.3000000 0.3000000), wk = 0.0031949 k( 186) = ( 0.3071429 0.3071429 0.3071429), wk = 0.0031949 k( 187) = ( 0.3142857 0.3142857 0.3142857), wk = 0.0031949 k( 188) = ( 0.3214286 0.3214286 0.3214286), wk = 0.0031949 k( 189) = ( 0.3285714 0.3285714 0.3285714), wk = 0.0031949 k( 190) = ( 0.3357143 0.3357143 0.3357143), wk = 0.0031949 k( 191) = ( 0.3428571 0.3428571 0.3428571), wk = 0.0031949 k( 192) = ( 0.3500000 0.3500000 0.3500000), wk = 0.0031949 k( 193) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0031949 k( 194) = ( 0.3642857 0.3642857 0.3642857), wk = 0.0031949 k( 195) = ( 0.3714286 0.3714286 0.3714286), wk = 0.0031949 k( 196) = ( 0.3785714 0.3785714 0.3785714), wk = 0.0031949 k( 197) = ( 0.3857143 0.3857143 0.3857143), wk = 0.0031949 k( 198) = ( 0.3928571 0.3928571 0.3928571), wk = 0.0031949 k( 199) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0031949 k( 200) = ( 0.4071429 0.4071429 0.4071429), wk = 0.0031949 k( 201) = ( 0.4142857 0.4142857 0.4142857), wk = 0.0031949 k( 202) = ( 0.4214286 0.4214286 0.4214286), wk = 0.0031949 k( 203) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0031949 k( 204) = ( 0.4357143 0.4357143 0.4357143), wk = 0.0031949 k( 205) = ( 0.4428571 0.4428571 0.4428571), wk = 0.0031949 k( 206) = ( 0.4500000 0.4500000 0.4500000), wk = 0.0031949 k( 207) = ( 0.4571429 0.4571429 0.4571429), wk = 0.0031949 k( 208) = ( 0.4642857 0.4642857 0.4642857), wk = 0.0031949 k( 209) = ( 0.4714286 0.4714286 0.4714286), wk = 0.0031949 k( 210) = ( 0.4785714 0.4785714 0.4785714), wk = 0.0031949 k( 211) = ( 0.4857143 0.4857143 0.4857143), wk = 0.0031949 k( 212) = ( 0.4928571 0.4928571 0.4928571), wk = 0.0031949 k( 213) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 214) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 k( 215) = ( 0.4912281 0.5000000 0.4912281), wk = 0.0031949 k( 216) = ( 0.4824561 0.5000000 0.4824561), wk = 0.0031949 k( 217) = ( 0.4736842 0.5000000 0.4736842), wk = 0.0031949 k( 218) = ( 0.4649123 0.5000000 0.4649123), wk = 0.0031949 k( 219) = ( 0.4561404 0.5000000 0.4561404), wk = 0.0031949 k( 220) = ( 0.4473684 0.5000000 0.4473684), wk = 0.0031949 k( 221) = ( 0.4385965 0.5000000 0.4385965), wk = 0.0031949 k( 222) = ( 0.4298246 0.5000000 0.4298246), wk = 0.0031949 k( 223) = ( 0.4210526 0.5000000 0.4210526), wk = 0.0031949 k( 224) = ( 0.4122807 0.5000000 0.4122807), wk = 0.0031949 k( 225) = ( 0.4035088 0.5000000 0.4035088), wk = 0.0031949 k( 226) = ( 0.3947368 0.5000000 0.3947368), wk = 0.0031949 k( 227) = ( 0.3859649 0.5000000 0.3859649), wk = 0.0031949 k( 228) = ( 0.3771930 0.5000000 0.3771930), wk = 0.0031949 k( 229) = ( 0.3684211 0.5000000 0.3684211), wk = 0.0031949 k( 230) = ( 0.3596491 0.5000000 0.3596491), wk = 0.0031949 k( 231) = ( 0.3508772 0.5000000 0.3508772), wk = 0.0031949 k( 232) = ( 0.3421053 0.5000000 0.3421053), wk = 0.0031949 k( 233) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0031949 k( 234) = ( 0.3245614 0.5000000 0.3245614), wk = 0.0031949 k( 235) = ( 0.3157895 0.5000000 0.3157895), wk = 0.0031949 k( 236) = ( 0.3070175 0.5000000 0.3070175), wk = 0.0031949 k( 237) = ( 0.2982456 0.5000000 0.2982456), wk = 0.0031949 k( 238) = ( 0.2894737 0.5000000 0.2894737), wk = 0.0031949 k( 239) = ( 0.2807018 0.5000000 0.2807018), wk = 0.0031949 k( 240) = ( 0.2719298 0.5000000 0.2719298), wk = 0.0031949 k( 241) = ( 0.2631579 0.5000000 0.2631579), wk = 0.0031949 k( 242) = ( 0.2543860 0.5000000 0.2543860), wk = 0.0031949 k( 243) = ( 0.2456140 0.5000000 0.2456140), wk = 0.0031949 k( 244) = ( 0.2368421 0.5000000 0.2368421), wk = 0.0031949 k( 245) = ( 0.2280702 0.5000000 0.2280702), wk = 0.0031949 k( 246) = ( 0.2192983 0.5000000 0.2192983), wk = 0.0031949 k( 247) = ( 0.2105263 0.5000000 0.2105263), wk = 0.0031949 k( 248) = ( 0.2017544 0.5000000 0.2017544), wk = 0.0031949 k( 249) = ( 0.1929825 0.5000000 0.1929825), wk = 0.0031949 k( 250) = ( 0.1842105 0.5000000 0.1842105), wk = 0.0031949 k( 251) = ( 0.1754386 0.5000000 0.1754386), wk = 0.0031949 k( 252) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0031949 k( 253) = ( 0.1578947 0.5000000 0.1578947), wk = 0.0031949 k( 254) = ( 0.1491228 0.5000000 0.1491228), wk = 0.0031949 k( 255) = ( 0.1403509 0.5000000 0.1403509), wk = 0.0031949 k( 256) = ( 0.1315790 0.5000000 0.1315790), wk = 0.0031949 k( 257) = ( 0.1228070 0.5000000 0.1228070), wk = 0.0031949 k( 258) = ( 0.1140351 0.5000000 0.1140351), wk = 0.0031949 k( 259) = ( 0.1052632 0.5000000 0.1052632), wk = 0.0031949 k( 260) = ( 0.0964912 0.5000000 0.0964912), wk = 0.0031949 k( 261) = ( 0.0877193 0.5000000 0.0877193), wk = 0.0031949 k( 262) = ( 0.0789474 0.5000000 0.0789474), wk = 0.0031949 k( 263) = ( 0.0701754 0.5000000 0.0701754), wk = 0.0031949 k( 264) = ( 0.0614035 0.5000000 0.0614035), wk = 0.0031949 k( 265) = ( 0.0526316 0.5000000 0.0526316), wk = 0.0031949 k( 266) = ( 0.0438597 0.5000000 0.0438597), wk = 0.0031949 k( 267) = ( 0.0350877 0.5000000 0.0350877), wk = 0.0031949 k( 268) = ( 0.0263158 0.5000000 0.0263158), wk = 0.0031949 k( 269) = ( 0.0175439 0.5000000 0.0175439), wk = 0.0031949 k( 270) = ( 0.0087719 0.5000000 0.0087719), wk = 0.0031949 k( 271) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031949 k( 272) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031949 k( 273) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031949 k( 274) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031949 k( 275) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031949 k( 276) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031949 k( 277) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031949 k( 278) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031949 k( 279) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031949 k( 280) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031949 k( 281) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031949 k( 282) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031949 k( 283) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031949 k( 284) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031949 k( 285) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031949 k( 286) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031949 k( 287) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031949 k( 288) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031949 k( 289) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031949 k( 290) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031949 k( 291) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031949 k( 292) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031949 k( 293) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031949 k( 294) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031949 k( 295) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031949 k( 296) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031949 k( 297) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031949 k( 298) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031949 k( 299) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031949 k( 300) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031949 k( 301) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031949 k( 302) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031949 k( 303) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031949 k( 304) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031949 k( 305) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031949 k( 306) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031949 k( 307) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031949 k( 308) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031949 k( 309) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031949 k( 310) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031949 k( 311) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031949 k( 312) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031949 k( 313) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031949 Dense grid: 51627 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 24837 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 186, 28) NL pseudopotentials 0.07 Mb ( 93, 48) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1434) G-vector shells 0.00 Mb ( 324) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.32 Mb ( 186, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.04 Mb ( 48, 2, 28) Check: negative/imaginary core charge= -0.000011 0.000000 The potential is recalculated from file : ./SrMg.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.6 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.8 secs Computing kpt #: 4 total cpu time spent up to now is 2.0 secs Computing kpt #: 5 total cpu time spent up to now is 2.1 secs Computing kpt #: 6 total cpu time spent up to now is 2.2 secs Computing kpt #: 7 total cpu time spent up to now is 2.4 secs Computing kpt #: 8 total cpu time spent up to now is 2.5 secs Computing kpt #: 9 total cpu time spent up to now is 2.6 secs Computing kpt #: 10 total cpu time spent up to now is 2.8 secs Computing kpt #: 11 total cpu time spent up to now is 2.9 secs Computing kpt #: 12 total cpu time spent up to now is 3.0 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.9 secs Computing kpt #: 19 total cpu time spent up to now is 4.0 secs Computing kpt #: 20 total cpu time spent up to now is 4.1 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.4 secs Computing kpt #: 23 total cpu time spent up to now is 4.5 secs Computing kpt #: 24 total cpu time spent up to now is 4.7 secs Computing kpt #: 25 total cpu time spent up to now is 4.8 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.1 secs Computing kpt #: 28 total cpu time spent up to now is 5.2 secs Computing kpt #: 29 total cpu time spent up to now is 5.4 secs Computing kpt #: 30 total cpu time spent up to now is 5.5 secs Computing kpt #: 31 total cpu time spent up to now is 5.6 secs Computing kpt #: 32 total cpu time spent up to now is 5.8 secs Computing kpt #: 33 total cpu time spent up to now is 6.0 secs Computing kpt #: 34 total cpu time spent up to now is 6.3 secs Computing kpt #: 35 total cpu time spent up to now is 6.5 secs Computing kpt #: 36 total cpu time spent up to now is 6.7 secs Computing kpt #: 37 total cpu time spent up to now is 6.9 secs Computing kpt #: 38 total cpu time spent up to now is 7.2 secs Computing kpt #: 39 total cpu time spent up to now is 7.4 secs Computing kpt #: 40 total cpu time spent up to now is 7.6 secs Computing kpt #: 41 total cpu time spent up to now is 7.8 secs Computing kpt #: 42 total cpu time spent up to now is 8.0 secs Computing kpt #: 43 total cpu time spent up to now is 8.2 secs Computing kpt #: 44 total cpu time spent up to now is 8.4 secs Computing kpt #: 45 total cpu time spent up to now is 8.6 secs Computing kpt #: 46 total cpu time spent up to now is 8.9 secs Computing kpt #: 47 total cpu time spent up to now is 9.1 secs Computing kpt #: 48 total cpu time spent up to now is 9.3 secs Computing kpt #: 49 total cpu time spent up to now is 9.5 secs Computing kpt #: 50 total cpu time spent up to now is 9.7 secs Computing kpt #: 51 total cpu time spent up to now is 9.9 secs Computing kpt #: 52 total cpu time spent up to now is 10.1 secs Computing kpt #: 53 total cpu time spent up to now is 10.3 secs Computing kpt #: 54 total cpu time spent up to now is 10.4 secs Computing kpt #: 55 total cpu time spent up to now is 10.6 secs Computing kpt #: 56 total cpu time spent up to now is 10.7 secs Computing kpt #: 57 total cpu time spent up to now is 10.9 secs Computing kpt #: 58 total cpu time spent up to now is 11.0 secs Computing kpt #: 59 total cpu time spent up to now is 11.2 secs Computing kpt #: 60 total cpu time spent up to now is 11.3 secs Computing kpt #: 61 total cpu time spent up to now is 11.4 secs Computing kpt #: 62 total cpu time spent up to now is 11.6 secs Computing kpt #: 63 total cpu time spent up to now is 11.7 secs Computing kpt #: 64 total cpu time spent up to now is 11.9 secs Computing kpt #: 65 total cpu time spent up to now is 12.0 secs Computing kpt #: 66 total cpu time spent up to now is 12.2 secs Computing kpt #: 67 total cpu time spent up to now is 12.3 secs Computing kpt #: 68 total cpu time spent up to now is 12.5 secs Computing kpt #: 69 total cpu time spent up to now is 12.6 secs Computing kpt #: 70 total cpu time spent up to now is 12.8 secs Computing kpt #: 71 total cpu time spent up to now is 12.9 secs Computing kpt #: 72 total cpu time spent up to now is 13.1 secs Computing kpt #: 73 total cpu time spent up to now is 13.2 secs Computing kpt #: 74 total cpu time spent up to now is 13.4 secs Computing kpt #: 75 total cpu time spent up to now is 13.5 secs Computing kpt #: 76 total cpu time spent up to now is 13.7 secs Computing kpt #: 77 total cpu time spent up to now is 13.8 secs Computing kpt #: 78 total cpu time spent up to now is 14.0 secs Computing kpt #: 79 total cpu time spent up to now is 14.1 secs Computing kpt #: 80 total cpu time spent up to now is 14.3 secs Computing kpt #: 81 total cpu time spent up to now is 14.4 secs Computing kpt #: 82 total cpu time spent up to now is 14.5 secs Computing kpt #: 83 total cpu time spent up to now is 14.7 secs Computing kpt #: 84 total cpu time spent up to now is 14.8 secs Computing kpt #: 85 total cpu time spent up to now is 15.0 secs Computing kpt #: 86 total cpu time spent up to now is 15.1 secs Computing kpt #: 87 total cpu time spent up to now is 15.3 secs Computing kpt #: 88 total cpu time spent up to now is 15.4 secs Computing kpt #: 89 total cpu time spent up to now is 15.6 secs Computing kpt #: 90 total cpu time spent up to now is 15.7 secs Computing kpt #: 91 total cpu time spent up to now is 15.9 secs Computing kpt #: 92 total cpu time spent up to now is 16.0 secs Computing kpt #: 93 total cpu time spent up to now is 16.1 secs Computing kpt #: 94 total cpu time spent up to now is 16.3 secs Computing kpt #: 95 total cpu time spent up to now is 16.4 secs Computing kpt #: 96 total cpu time spent up to now is 16.6 secs Computing kpt #: 97 total cpu time spent up to now is 16.7 secs Computing kpt #: 98 total cpu time spent up to now is 16.8 secs Computing kpt #: 99 total cpu time spent up to now is 17.0 secs Computing kpt #: 100 total cpu time spent up to now is 17.1 secs Computing kpt #: 101 total cpu time spent up to now is 17.3 secs Computing kpt #: 102 total cpu time spent up to now is 17.4 secs Computing kpt #: 103 total cpu time spent up to now is 17.5 secs Computing kpt #: 104 total cpu time spent up to now is 17.7 secs Computing kpt #: 105 total cpu time spent up to now is 17.8 secs Computing kpt #: 106 total cpu time spent up to now is 18.0 secs Computing kpt #: 107 total cpu time spent up to now is 18.1 secs Computing kpt #: 108 total cpu time spent up to now is 18.3 secs Computing kpt #: 109 total cpu time spent up to now is 18.4 secs Computing kpt #: 110 total cpu time spent up to now is 18.5 secs Computing kpt #: 111 total cpu time spent up to now is 18.7 secs Computing kpt #: 112 total cpu time spent up to now is 18.9 secs Computing kpt #: 113 total cpu time spent up to now is 19.0 secs Computing kpt #: 114 total cpu time spent up to now is 19.2 secs Computing kpt #: 115 total cpu time spent up to now is 19.4 secs Computing kpt #: 116 total cpu time spent up to now is 19.6 secs Computing kpt #: 117 total cpu time spent up to now is 19.7 secs Computing kpt #: 118 total cpu time spent up to now is 19.9 secs Computing kpt #: 119 total cpu time spent up to now is 20.1 secs Computing kpt #: 120 total cpu time spent up to now is 20.3 secs Computing kpt #: 121 total cpu time spent up to now is 20.5 secs Computing kpt #: 122 total cpu time spent up to now is 20.7 secs Computing kpt #: 123 total cpu time spent up to now is 20.9 secs Computing kpt #: 124 total cpu time spent up to now is 21.1 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 21.6 secs Computing kpt #: 127 total cpu time spent up to now is 21.8 secs Computing kpt #: 128 total cpu time spent up to now is 22.0 secs Computing kpt #: 129 total cpu time spent up to now is 22.2 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 22.6 secs Computing kpt #: 133 total cpu time spent up to now is 22.8 secs Computing kpt #: 134 total cpu time spent up to now is 22.9 secs Computing kpt #: 135 total cpu time spent up to now is 23.0 secs Computing kpt #: 136 total cpu time spent up to now is 23.2 secs Computing kpt #: 137 total cpu time spent up to now is 23.3 secs Computing kpt #: 138 total cpu time spent up to now is 23.4 secs Computing kpt #: 139 total cpu time spent up to now is 23.6 secs Computing kpt #: 140 total cpu time spent up to now is 23.7 secs Computing kpt #: 141 total cpu time spent up to now is 23.8 secs Computing kpt #: 142 total cpu time spent up to now is 24.0 secs Computing kpt #: 143 total cpu time spent up to now is 24.1 secs Computing kpt #: 144 total cpu time spent up to now is 24.3 secs Computing kpt #: 145 total cpu time spent up to now is 24.4 secs Computing kpt #: 146 total cpu time spent up to now is 24.5 secs Computing kpt #: 147 total cpu time spent up to now is 24.7 secs Computing kpt #: 148 total cpu time spent up to now is 24.8 secs Computing kpt #: 149 total cpu time spent up to now is 25.0 secs Computing kpt #: 150 total cpu time spent up to now is 25.1 secs Computing kpt #: 151 total cpu time spent up to now is 25.2 secs Computing kpt #: 152 total cpu time spent up to now is 25.4 secs Computing kpt #: 153 total cpu time spent up to now is 25.6 secs Computing kpt #: 154 total cpu time spent up to now is 25.7 secs Computing kpt #: 155 total cpu time spent up to now is 25.8 secs Computing kpt #: 156 total cpu time spent up to now is 26.0 secs Computing kpt #: 157 total cpu time spent up to now is 26.1 secs Computing kpt #: 158 total cpu time spent up to now is 26.3 secs Computing kpt #: 159 total cpu time spent up to now is 26.4 secs Computing kpt #: 160 total cpu time spent up to now is 26.5 secs Computing kpt #: 161 total cpu time spent up to now is 26.7 secs Computing kpt #: 162 total cpu time spent up to now is 26.8 secs Computing kpt #: 163 total cpu time spent up to now is 26.9 secs Computing kpt #: 164 total cpu time spent up to now is 27.1 secs Computing kpt #: 165 total cpu time spent up to now is 27.2 secs Computing kpt #: 166 total cpu time spent up to now is 27.4 secs Computing kpt #: 167 total cpu time spent up to now is 27.5 secs Computing kpt #: 168 total cpu time spent up to now is 27.7 secs Computing kpt #: 169 total cpu time spent up to now is 27.8 secs Computing kpt #: 170 total cpu time spent up to now is 28.0 secs Computing kpt #: 171 total cpu time spent up to now is 28.1 secs Computing kpt #: 172 total cpu time spent up to now is 28.2 secs Computing kpt #: 173 total cpu time spent up to now is 28.4 secs Computing kpt #: 174 total cpu time spent up to now is 28.5 secs Computing kpt #: 175 total cpu time spent up to now is 28.7 secs Computing kpt #: 176 total cpu time spent up to now is 28.8 secs Computing kpt #: 177 total cpu time spent up to now is 28.9 secs Computing kpt #: 178 total cpu time spent up to now is 29.1 secs Computing kpt #: 179 total cpu time spent up to now is 29.2 secs Computing kpt #: 180 total cpu time spent up to now is 29.3 secs Computing kpt #: 181 total cpu time spent up to now is 29.4 secs Computing kpt #: 182 total cpu time spent up to now is 29.6 secs Computing kpt #: 183 total cpu time spent up to now is 29.7 secs Computing kpt #: 184 total cpu time spent up to now is 29.8 secs Computing kpt #: 185 total cpu time spent up to now is 29.9 secs Computing kpt #: 186 total cpu time spent up to now is 30.1 secs Computing kpt #: 187 total cpu time spent up to now is 30.2 secs Computing kpt #: 188 total cpu time spent up to now is 30.3 secs Computing kpt #: 189 total cpu time spent up to now is 30.5 secs Computing kpt #: 190 total cpu time spent up to now is 30.6 secs Computing kpt #: 191 total cpu time spent up to now is 30.7 secs Computing kpt #: 192 total cpu time spent up to now is 30.9 secs Computing kpt #: 193 total cpu time spent up to now is 31.0 secs Computing kpt #: 194 total cpu time spent up to now is 31.2 secs Computing kpt #: 195 total cpu time spent up to now is 31.3 secs Computing kpt #: 196 total cpu time spent up to now is 31.5 secs Computing kpt #: 197 total cpu time spent up to now is 31.6 secs Computing kpt #: 198 total cpu time spent up to now is 31.8 secs Computing kpt #: 199 total cpu time spent up to now is 31.9 secs Computing kpt #: 200 total cpu time spent up to now is 32.0 secs Computing kpt #: 201 total cpu time spent up to now is 32.2 secs Computing kpt #: 202 total cpu time spent up to now is 32.4 secs Computing kpt #: 203 total cpu time spent up to now is 32.5 secs Computing kpt #: 204 total cpu time spent up to now is 32.6 secs Computing kpt #: 205 total cpu time spent up to now is 32.8 secs Computing kpt #: 206 total cpu time spent up to now is 32.9 secs Computing kpt #: 207 total cpu time spent up to now is 33.0 secs Computing kpt #: 208 total cpu time spent up to now is 33.2 secs Computing kpt #: 209 total cpu time spent up to now is 33.3 secs Computing kpt #: 210 total cpu time spent up to now is 33.4 secs Computing kpt #: 211 total cpu time spent up to now is 33.6 secs Computing kpt #: 212 total cpu time spent up to now is 33.7 secs Computing kpt #: 213 total cpu time spent up to now is 33.8 secs Computing kpt #: 214 total cpu time spent up to now is 34.0 secs Computing kpt #: 215 total cpu time spent up to now is 34.1 secs Computing kpt #: 216 total cpu time spent up to now is 34.2 secs Computing kpt #: 217 total cpu time spent up to now is 34.4 secs Computing kpt #: 218 total cpu time spent up to now is 34.5 secs Computing kpt #: 219 total cpu time spent up to now is 34.7 secs Computing kpt #: 220 total cpu time spent up to now is 34.9 secs Computing kpt #: 221 total cpu time spent up to now is 35.0 secs Computing kpt #: 222 total cpu time spent up to now is 35.2 secs Computing kpt #: 223 total cpu time spent up to now is 35.3 secs Computing kpt #: 224 total cpu time spent up to now is 35.5 secs Computing kpt #: 225 total cpu time spent up to now is 35.6 secs Computing kpt #: 226 total cpu time spent up to now is 35.7 secs Computing kpt #: 227 total cpu time spent up to now is 35.9 secs Computing kpt #: 228 total cpu time spent up to now is 36.0 secs Computing kpt #: 229 total cpu time spent up to now is 36.2 secs Computing kpt #: 230 total cpu time spent up to now is 36.3 secs Computing kpt #: 231 total cpu time spent up to now is 36.4 secs Computing kpt #: 232 total cpu time spent up to now is 36.6 secs Computing kpt #: 233 total cpu time spent up to now is 36.7 secs Computing kpt #: 234 total cpu time spent up to now is 36.9 secs Computing kpt #: 235 total cpu time spent up to now is 37.0 secs Computing kpt #: 236 total cpu time spent up to now is 37.1 secs Computing kpt #: 237 total cpu time spent up to now is 37.3 secs Computing kpt #: 238 total cpu time spent up to now is 37.4 secs Computing kpt #: 239 total cpu time spent up to now is 37.5 secs Computing kpt #: 240 total cpu time spent up to now is 37.7 secs Computing kpt #: 241 total cpu time spent up to now is 37.8 secs Computing kpt #: 242 total cpu time spent up to now is 37.9 secs Computing kpt #: 243 total cpu time spent up to now is 38.1 secs Computing kpt #: 244 total cpu time spent up to now is 38.2 secs Computing kpt #: 245 total cpu time spent up to now is 38.3 secs Computing kpt #: 246 total cpu time spent up to now is 38.5 secs Computing kpt #: 247 total cpu time spent up to now is 38.6 secs Computing kpt #: 248 total cpu time spent up to now is 38.8 secs Computing kpt #: 249 total cpu time spent up to now is 38.9 secs Computing kpt #: 250 total cpu time spent up to now is 39.0 secs Computing kpt #: 251 total cpu time spent up to now is 39.2 secs Computing kpt #: 252 total cpu time spent up to now is 39.3 secs Computing kpt #: 253 total cpu time spent up to now is 39.5 secs Computing kpt #: 254 total cpu time spent up to now is 39.6 secs Computing kpt #: 255 total cpu time spent up to now is 39.7 secs Computing kpt #: 256 total cpu time spent up to now is 39.9 secs Computing kpt #: 257 total cpu time spent up to now is 40.0 secs Computing kpt #: 258 total cpu time spent up to now is 40.1 secs Computing kpt #: 259 total cpu time spent up to now is 40.3 secs Computing kpt #: 260 total cpu time spent up to now is 40.4 secs Computing kpt #: 261 total cpu time spent up to now is 40.6 secs Computing kpt #: 262 total cpu time spent up to now is 40.7 secs Computing kpt #: 263 total cpu time spent up to now is 40.9 secs Computing kpt #: 264 total cpu time spent up to now is 41.0 secs Computing kpt #: 265 total cpu time spent up to now is 41.2 secs Computing kpt #: 266 total cpu time spent up to now is 41.4 secs Computing kpt #: 267 total cpu time spent up to now is 41.7 secs Computing kpt #: 268 total cpu time spent up to now is 41.9 secs Computing kpt #: 269 total cpu time spent up to now is 42.1 secs Computing kpt #: 270 total cpu time spent up to now is 42.3 secs Computing kpt #: 271 total cpu time spent up to now is 42.5 secs Computing kpt #: 272 total cpu time spent up to now is 42.7 secs Computing kpt #: 273 total cpu time spent up to now is 42.8 secs Computing kpt #: 274 total cpu time spent up to now is 43.0 secs Computing kpt #: 275 total cpu time spent up to now is 43.1 secs Computing kpt #: 276 total cpu time spent up to now is 43.2 secs Computing kpt #: 277 total cpu time spent up to now is 43.4 secs Computing kpt #: 278 total cpu time spent up to now is 43.5 secs Computing kpt #: 279 total cpu time spent up to now is 43.6 secs Computing kpt #: 280 total cpu time spent up to now is 43.8 secs Computing kpt #: 281 total cpu time spent up to now is 43.9 secs Computing kpt #: 282 total cpu time spent up to now is 44.1 secs Computing kpt #: 283 total cpu time spent up to now is 44.2 secs Computing kpt #: 284 total cpu time spent up to now is 44.3 secs Computing kpt #: 285 total cpu time spent up to now is 44.5 secs Computing kpt #: 286 total cpu time spent up to now is 44.6 secs Computing kpt #: 287 total cpu time spent up to now is 44.7 secs Computing kpt #: 288 total cpu time spent up to now is 44.9 secs Computing kpt #: 289 total cpu time spent up to now is 45.1 secs Computing kpt #: 290 total cpu time spent up to now is 45.2 secs Computing kpt #: 291 total cpu time spent up to now is 45.4 secs Computing kpt #: 292 total cpu time spent up to now is 45.5 secs Computing kpt #: 293 total cpu time spent up to now is 45.6 secs Computing kpt #: 294 total cpu time spent up to now is 45.8 secs Computing kpt #: 295 total cpu time spent up to now is 45.9 secs Computing kpt #: 296 total cpu time spent up to now is 46.0 secs Computing kpt #: 297 total cpu time spent up to now is 46.2 secs Computing kpt #: 298 total cpu time spent up to now is 46.3 secs Computing kpt #: 299 total cpu time spent up to now is 46.4 secs Computing kpt #: 300 total cpu time spent up to now is 46.6 secs Computing kpt #: 301 total cpu time spent up to now is 46.7 secs Computing kpt #: 302 total cpu time spent up to now is 46.8 secs Computing kpt #: 303 total cpu time spent up to now is 47.0 secs Computing kpt #: 304 total cpu time spent up to now is 47.1 secs Computing kpt #: 305 total cpu time spent up to now is 47.2 secs Computing kpt #: 306 total cpu time spent up to now is 47.4 secs Computing kpt #: 307 total cpu time spent up to now is 47.5 secs Computing kpt #: 308 total cpu time spent up to now is 47.6 secs Computing kpt #: 309 total cpu time spent up to now is 47.7 secs Computing kpt #: 310 total cpu time spent up to now is 47.9 secs Computing kpt #: 311 total cpu time spent up to now is 48.0 secs Computing kpt #: 312 total cpu time spent up to now is 48.1 secs Computing kpt #: 313 total cpu time spent up to now is 48.2 secs ethr = 5.00E-08, avg # of iterations = 16.5 total cpu time spent up to now is 48.2 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4414 -28.4414 -11.1864 -11.1864 -10.0371 -10.0371 -10.0371 -10.0371 1.8276 1.8276 7.7453 7.7453 7.7453 7.7453 11.4052 11.4052 11.5308 11.5308 11.5308 11.5308 k = 0.0000 0.0122-0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4414 -28.4414 -11.1865 -11.1865 -10.0374 -10.0374 -10.0371 -10.0371 1.8295 1.8295 7.7442 7.7442 7.7464 7.7464 11.3972 11.3972 11.5190 11.5190 11.5242 11.5242 k = 0.0000 0.0244-0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4413 -28.4413 -11.1868 -11.1868 -10.0383 -10.0383 -10.0369 -10.0369 1.8351 1.8351 7.7409 7.7409 7.7496 7.7496 11.3734 11.3734 11.4857 11.4857 11.5063 11.5063 k = 0.0000 0.0366-0.0000 ( 3066 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4412 -28.4412 -11.1874 -11.1874 -10.0398 -10.0398 -10.0367 -10.0367 1.8446 1.8446 7.7352 7.7352 7.7550 7.7550 11.3348 11.3348 11.4359 11.4359 11.4806 11.4806 k = 0.0000 0.0488-0.0000 ( 3058 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4410 -28.4410 -11.1881 -11.1881 -10.0419 -10.0419 -10.0364 -10.0364 1.8578 1.8578 7.7269 7.7269 7.7625 7.7625 11.2839 11.2839 11.3747 11.3747 11.4502 11.4502 k = 0.0000 0.0610-0.0000 ( 3058 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4408 -28.4408 -11.1891 -11.1891 -10.0446 -10.0446 -10.0360 -10.0360 1.8747 1.8747 7.7157 7.7157 7.7721 7.7721 11.2237 11.2237 11.3060 11.3060 11.4170 11.4170 k = 0.0000 0.0732-0.0000 ( 3042 PWs) bands (ev): -68.6625 -68.6625 -35.6021 -35.6021 -35.3145 -35.3145 -35.3144 -35.3144 -28.4405 -28.4405 -11.1903 -11.1903 -10.0479 -10.0479 -10.0356 -10.0356 1.8953 1.8953 7.7012 7.7012 7.7839 7.7839 11.1572 11.1572 11.2326 11.2326 11.3821 11.3821 k = 0.0000 0.0854-0.0000 ( 3050 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4402 -28.4402 -11.1917 -11.1917 -10.0516 -10.0516 -10.0351 -10.0351 1.9196 1.9196 7.6830 7.6830 7.7977 7.7977 11.0865 11.0865 11.1562 11.1562 11.3469 11.3469 k = 0.0000 0.0976-0.0000 ( 3046 PWs) bands (ev): -68.6625 -68.6625 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4398 -28.4398 -11.1933 -11.1933 -10.0559 -10.0559 -10.0345 -10.0345 1.9475 1.9475 7.6606 7.6606 7.8137 7.8137 11.0133 11.0133 11.0782 11.0782 11.3128 11.3128 k = 0.0000 0.1098-0.0000 ( 3054 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3146 -35.3146 -35.3145 -35.3145 -28.4394 -28.4394 -11.1951 -11.1951 -10.0606 -10.0606 -10.0338 -10.0338 1.9790 1.9790 7.6335 7.6335 7.8316 7.8316 10.9386 10.9386 10.9994 10.9994 11.2811 11.2811 k = 0.0000 0.1220-0.0000 ( 3054 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3145 -35.3145 -28.4390 -28.4390 -11.1971 -11.1971 -10.0657 -10.0657 -10.0331 -10.0331 2.0140 2.0140 7.6013 7.6013 7.8515 7.8515 10.8633 10.8633 10.9204 10.9204 11.2535 11.2535 k = 0.0000 0.1341-0.0000 ( 3054 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3145 -35.3145 -28.4385 -28.4385 -11.1992 -11.1992 -10.0713 -10.0713 -10.0323 -10.0323 2.0526 2.0526 7.5634 7.5634 7.8735 7.8735 10.7879 10.7879 10.8418 10.8418 11.2313 11.2313 k = 0.0000 0.1463-0.0000 ( 3054 PWs) bands (ev): -68.6625 -68.6625 -35.6022 -35.6022 -35.3147 -35.3147 -35.3145 -35.3145 -28.4380 -28.4380 -11.2016 -11.2016 -10.0771 -10.0771 -10.0314 -10.0314 2.0946 2.0946 7.5195 7.5195 7.8973 7.8973 10.7128 10.7128 10.7639 10.7639 11.2158 11.2158 k = 0.0000 0.1585-0.0000 ( 3070 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3147 -35.3147 -35.3145 -35.3145 -28.4375 -28.4375 -11.2042 -11.2042 -10.0833 -10.0833 -10.0305 -10.0305 2.1400 2.1400 7.4694 7.4694 7.9230 7.9230 10.6385 10.6385 10.6870 10.6870 11.2078 11.2078 k = 0.0000 0.1707-0.0000 ( 3070 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3148 -35.3148 -35.3145 -35.3145 -28.4369 -28.4369 -11.2069 -11.2069 -10.0897 -10.0897 -10.0296 -10.0296 2.1887 2.1887 7.4128 7.4128 7.9505 7.9505 10.5653 10.5653 10.6113 10.6113 11.2085 11.2085 k = 0.0000 0.1829-0.0000 ( 3070 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3148 -35.3148 -35.3145 -35.3145 -28.4364 -28.4364 -11.2097 -11.2097 -10.0963 -10.0963 -10.0286 -10.0286 2.2407 2.2407 7.3497 7.3497 7.9797 7.9797 10.4933 10.4933 10.5371 10.5371 11.2183 11.2183 k = 0.0000 0.1951-0.0000 ( 3066 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3148 -35.3148 -35.3144 -35.3144 -28.4357 -28.4357 -11.2127 -11.2127 -10.1031 -10.1031 -10.0276 -10.0276 2.2960 2.2960 7.2802 7.2802 8.0106 8.0106 10.4228 10.4228 10.4646 10.4646 11.2378 11.2378 k = 0.0000 0.2073-0.0000 ( 3070 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3149 -35.3149 -35.3144 -35.3144 -28.4351 -28.4351 -11.2159 -11.2159 -10.1099 -10.1099 -10.0265 -10.0265 2.3543 2.3543 7.2043 7.2043 8.0431 8.0431 10.3540 10.3540 10.3939 10.3939 11.2671 11.2671 k = 0.0000 0.2195-0.0000 ( 3070 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3149 -35.3149 -35.3144 -35.3144 -28.4345 -28.4345 -11.2191 -11.2191 -10.1169 -10.1169 -10.0254 -10.0254 2.4157 2.4157 7.1225 7.1225 8.0770 8.0770 10.2870 10.2870 10.3251 10.3251 11.3064 11.3064 k = 0.0000 0.2317-0.0000 ( 3062 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3150 -35.3150 -35.3144 -35.3144 -28.4338 -28.4338 -11.2224 -11.2224 -10.1238 -10.1238 -10.0243 -10.0243 2.4802 2.4802 7.0351 7.0351 8.1124 8.1124 10.2220 10.2220 10.2585 10.2585 11.3555 11.3555 k = 0.0000 0.2439-0.0000 ( 3062 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3150 -35.3150 -35.3144 -35.3144 -28.4332 -28.4332 -11.2259 -11.2259 -10.1308 -10.1308 -10.0232 -10.0232 2.5475 2.5475 6.9425 6.9425 8.1490 8.1490 10.1592 10.1592 10.1941 10.1941 11.4144 11.4144 k = 0.0000 0.2561-0.0000 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3151 -35.3151 -35.3144 -35.3144 -28.4325 -28.4325 -11.2294 -11.2294 -10.1376 -10.1376 -10.0221 -10.0221 2.6178 2.6178 6.8452 6.8452 8.1867 8.1867 10.0986 10.0986 10.1320 10.1320 11.4825 11.4825 k = 0.0000 0.2683-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3151 -35.3151 -35.3144 -35.3144 -28.4319 -28.4319 -11.2329 -11.2329 -10.1444 -10.1444 -10.0210 -10.0210 2.6908 2.6908 6.7437 6.7437 8.2254 8.2254 10.0403 10.0403 10.0724 10.0724 11.5597 11.5597 k = 0.0000 0.2805-0.0000 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3151 -35.3151 -35.3144 -35.3144 -28.4312 -28.4312 -11.2364 -11.2364 -10.1510 -10.1510 -10.0200 -10.0200 2.7666 2.7666 6.6384 6.6384 8.2649 8.2649 9.9845 9.9845 10.0153 10.0153 11.6456 11.6456 k = 0.0000 0.2927-0.0000 ( 3070 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3151 -35.3151 -35.3144 -35.3144 -28.4306 -28.4306 -11.2400 -11.2400 -10.1574 -10.1574 -10.0189 -10.0189 2.8450 2.8450 6.5299 6.5299 8.3050 8.3050 9.9312 9.9312 9.9608 9.9608 11.7396 11.7396 k = 0.0000 0.3049-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3152 -35.3152 -35.3144 -35.3144 -28.4300 -28.4300 -11.2435 -11.2435 -10.1636 -10.1636 -10.0178 -10.0178 2.9260 2.9260 6.4186 6.4186 8.3455 8.3455 9.8806 9.8806 9.9090 9.9090 11.8412 11.8412 k = 0.0000 0.3171-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3152 -35.3152 -35.3144 -35.3144 -28.4294 -28.4294 -11.2470 -11.2470 -10.1696 -10.1696 -10.0168 -10.0168 3.0096 3.0096 6.3050 6.3050 8.3863 8.3863 9.8326 9.8326 9.8600 9.8600 11.9500 11.9500 k = 0.0000 0.3293-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3153 -35.3153 -35.3145 -35.3145 -28.4288 -28.4288 -11.2504 -11.2504 -10.1753 -10.1753 -10.0158 -10.0158 3.0956 3.0956 6.1894 6.1894 8.4269 8.4269 9.7874 9.7874 9.8138 9.8138 12.0654 12.0654 k = 0.0000 0.3415-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3153 -35.3153 -35.3144 -35.3144 -28.4282 -28.4282 -11.2536 -11.2536 -10.1807 -10.1807 -10.0149 -10.0149 3.1839 3.1839 6.0723 6.0723 8.4672 8.4672 9.7451 9.7451 9.7706 9.7706 12.1867 12.1867 k = 0.0000 0.3537-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3153 -35.3153 -35.3144 -35.3144 -28.4277 -28.4277 -11.2568 -11.2568 -10.1858 -10.1858 -10.0140 -10.0140 3.2745 3.2745 5.9541 5.9541 8.5068 8.5068 9.7057 9.7057 9.7304 9.7304 12.3135 12.3135 k = 0.0000 0.3659-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3154 -35.3154 -35.3144 -35.3144 -28.4272 -28.4272 -11.2598 -11.2598 -10.1905 -10.1905 -10.0131 -10.0131 3.3674 3.3674 5.8351 5.8351 8.5454 8.5454 9.6693 9.6693 9.6932 9.6932 12.4448 12.4448 k = 0.0000 0.3780-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3154 -35.3154 -35.3144 -35.3144 -28.4267 -28.4267 -11.2627 -11.2627 -10.1949 -10.1949 -10.0123 -10.0123 3.4624 3.4624 5.7155 5.7155 8.5827 8.5827 9.6359 9.6359 9.6591 9.6591 12.5799 12.5799 k = 0.0000 0.3902-0.0000 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3154 -35.3154 -35.3144 -35.3144 -28.4263 -28.4263 -11.2653 -11.2653 -10.1989 -10.1989 -10.0116 -10.0116 3.5594 3.5594 5.5956 5.5956 8.6182 8.6182 9.6055 9.6055 9.6280 9.6280 12.6086 12.6086 k = 0.0000 0.4024-0.0000 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4259 -28.4259 -11.2678 -11.2678 -10.2025 -10.2025 -10.0109 -10.0109 3.6584 3.6584 5.4759 5.4759 8.6515 8.6515 9.5782 9.5782 9.6002 9.6002 12.5998 12.5998 k = 0.0000 0.4146-0.0000 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4255 -28.4255 -11.2700 -11.2700 -10.2057 -10.2057 -10.0103 -10.0103 3.7592 3.7592 5.3564 5.3564 8.6823 8.6823 9.5541 9.5541 9.5755 9.5755 12.5330 12.5330 k = 0.0000 0.4268-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4252 -28.4252 -11.2719 -11.2719 -10.2085 -10.2085 -10.0098 -10.0098 3.8616 3.8616 5.2376 5.2376 8.7101 8.7101 9.5331 9.5331 9.5541 9.5541 12.4725 12.4725 k = 0.0000 0.4390-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4249 -28.4249 -11.2736 -11.2736 -10.2109 -10.2109 -10.0093 -10.0093 3.9654 3.9654 5.1196 5.1196 8.7344 8.7344 9.5153 9.5153 9.5359 9.5359 12.4203 12.4203 k = 0.0000 0.4512-0.0000 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4247 -28.4247 -11.2750 -11.2750 -10.2128 -10.2128 -10.0089 -10.0089 4.0703 4.0703 5.0032 5.0032 8.7549 8.7549 9.5007 9.5007 9.5211 9.5211 12.3769 12.3769 k = 0.0000 0.4634-0.0000 ( 3058 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3155 -35.3155 -35.3144 -35.3144 -28.4245 -28.4245 -11.2761 -11.2761 -10.2144 -10.2144 -10.0086 -10.0086 4.1754 4.1754 4.8889 4.8889 8.7713 8.7713 9.4893 9.4893 9.5095 9.5095 12.3427 12.3427 k = 0.0000 0.4756-0.0000 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4244 -28.4244 -11.2769 -11.2769 -10.2155 -10.2155 -10.0084 -10.0084 4.2789 4.2789 4.7790 4.7790 8.7833 8.7833 9.4812 9.4812 9.5011 9.5011 12.3181 12.3181 k = 0.0000 0.4878-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3144 -35.3144 -28.4243 -28.4243 -11.2774 -11.2774 -10.2161 -10.2161 -10.0083 -10.0083 4.3733 4.3733 4.6805 4.6805 8.7905 8.7905 9.4763 9.4763 9.4961 9.4961 12.3032 12.3032 k = 0.0000 0.5000-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3144 -35.3144 -28.4243 -28.4243 -11.2775 -11.2775 -10.2164 -10.2164 -10.0083 -10.0083 4.4233 4.4233 4.6292 4.6292 8.7929 8.7929 9.4746 9.4746 9.4945 9.4945 12.2982 12.2982 k = 0.0000 0.5000-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3144 -35.3144 -28.4243 -28.4243 -11.2775 -11.2775 -10.2164 -10.2164 -10.0083 -10.0083 4.4233 4.4233 4.6292 4.6292 8.7929 8.7929 9.4746 9.4746 9.4945 9.4945 12.2982 12.2982 k = 0.0122 0.5000-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3144 -35.3144 -28.4243 -28.4243 -11.2776 -11.2776 -10.2164 -10.2164 -10.0085 -10.0085 4.4237 4.4237 4.6313 4.6313 8.7938 8.7938 9.4708 9.4708 9.4922 9.4922 12.3072 12.3072 k = 0.0244 0.5000-0.0000 ( 3076 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4242 -28.4242 -11.2777 -11.2777 -10.2166 -10.2166 -10.0090 -10.0090 4.4247 4.4247 4.6376 4.6376 8.7965 8.7965 9.4539 9.4539 9.4912 9.4912 12.3339 12.3339 k = 0.0366 0.5000-0.0000 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4241 -28.4241 -11.2780 -11.2780 -10.2168 -10.2168 -10.0100 -10.0100 4.4264 4.4264 4.6482 4.6482 8.8010 8.8010 9.4215 9.4215 9.4945 9.4945 12.3773 12.3773 k = 0.0488 0.5000-0.0000 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4239 -28.4239 -11.2784 -11.2784 -10.2172 -10.2172 -10.0114 -10.0114 4.4287 4.4287 4.6630 4.6630 8.8070 8.8070 9.3765 9.3765 9.5006 9.5006 12.4363 12.4363 k = 0.0610 0.5000-0.0000 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4237 -28.4237 -11.2789 -11.2789 -10.2176 -10.2176 -10.0131 -10.0131 4.4317 4.4317 4.6819 4.6819 8.8146 8.8146 9.3211 9.3211 9.5088 9.5088 12.4731 12.4731 k = 0.0732 0.5000-0.0000 ( 3076 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4235 -28.4235 -11.2796 -11.2796 -10.2182 -10.2182 -10.0152 -10.0152 4.4353 4.4353 4.7048 4.7048 8.8235 8.8235 9.2569 9.2569 9.5191 9.5191 12.4005 12.4005 k = 0.0854 0.5000-0.0000 ( 3072 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4232 -28.4232 -11.2803 -11.2803 -10.2190 -10.2190 -10.0175 -10.0175 4.4396 4.4396 4.7319 4.7319 8.8335 8.8335 9.1858 9.1858 9.5312 9.5312 12.3213 12.3213 k = 0.0976 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4228 -28.4228 -11.2812 -11.2812 -10.2198 -10.2198 -10.0201 -10.0201 4.4444 4.4444 4.7629 4.7629 8.8444 8.8444 9.1092 9.1092 9.5452 9.5452 12.2374 12.2374 k = 0.1098 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4224 -28.4224 -11.2822 -11.2822 -10.2209 -10.2209 -10.0229 -10.0229 4.4499 4.4499 4.7978 4.7978 8.8557 8.8557 9.0285 9.0285 9.5610 9.5610 12.1504 12.1504 k = 0.1220 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4220 -28.4220 -11.2832 -11.2832 -10.2221 -10.2221 -10.0259 -10.0259 4.4559 4.4559 4.8366 4.8366 8.8666 8.8666 8.9455 8.9455 9.5786 9.5786 12.0613 12.0613 k = 0.1341 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3145 -35.3145 -28.4216 -28.4216 -11.2844 -11.2844 -10.2234 -10.2234 -10.0290 -10.0290 4.4624 4.4624 4.8792 4.8792 8.8523 8.8523 8.8854 8.8854 9.5979 9.5979 11.9713 11.9713 k = 0.1463 0.5000-0.0000 ( 3070 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3145 -35.3145 -28.4211 -28.4211 -11.2857 -11.2857 -10.2250 -10.2250 -10.0322 -10.0322 4.4695 4.4695 4.9254 4.9254 8.7690 8.7690 8.8925 8.8925 9.6189 9.6189 11.8811 11.8811 k = 0.1585 0.5000-0.0000 ( 3070 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3145 -35.3145 -28.4206 -28.4206 -11.2871 -11.2871 -10.2268 -10.2268 -10.0354 -10.0354 4.4770 4.4770 4.9752 4.9752 8.6818 8.6818 8.9020 8.9020 9.6416 9.6416 11.7913 11.7913 k = 0.1707 0.5000-0.0000 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3145 -35.3145 -28.4201 -28.4201 -11.2887 -11.2887 -10.2287 -10.2287 -10.0387 -10.0387 4.4849 4.4849 5.0285 5.0285 8.5943 8.5943 8.9103 8.9103 9.6658 9.6658 11.7025 11.7025 k = 0.1829 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4195 -28.4195 -11.2903 -11.2903 -10.2309 -10.2309 -10.0419 -10.0419 4.4933 4.4933 5.0851 5.0851 8.5075 8.5075 8.9164 8.9164 9.6915 9.6915 11.6151 11.6151 k = 0.1951 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4189 -28.4189 -11.2920 -11.2920 -10.2333 -10.2333 -10.0450 -10.0450 4.5019 4.5019 5.1451 5.1451 8.4217 8.4217 8.9198 8.9198 9.7186 9.7186 11.5294 11.5294 k = 0.2073 0.5000-0.0000 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4184 -28.4184 -11.2937 -11.2937 -10.2360 -10.2360 -10.0479 -10.0479 4.5109 4.5109 5.2082 5.2082 8.3374 8.3374 8.9197 8.9197 9.7471 9.7471 11.4458 11.4458 k = 0.2195 0.5000-0.0000 ( 3078 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4178 -28.4178 -11.2956 -11.2956 -10.2388 -10.2388 -10.0508 -10.0508 4.5201 4.5201 5.2743 5.2743 8.2549 8.2549 8.9156 8.9156 9.7768 9.7768 11.3645 11.3645 k = 0.2317 0.5000-0.0000 ( 3078 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3147 -35.3147 -28.4171 -28.4171 -11.2975 -11.2975 -10.2418 -10.2418 -10.0534 -10.0534 4.5295 4.5295 5.3433 5.3433 8.1745 8.1745 8.9068 8.9068 9.8078 9.8078 11.2857 11.2857 k = 0.2439 0.5000-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3147 -35.3147 -28.4165 -28.4165 -11.2995 -11.2995 -10.2450 -10.2450 -10.0559 -10.0559 4.5390 4.5390 5.4152 5.4152 8.0964 8.0964 8.8927 8.8927 9.8397 9.8397 11.2095 11.2095 k = 0.2561 0.5000-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3147 -35.3147 -28.4159 -28.4159 -11.3016 -11.3016 -10.2483 -10.2483 -10.0581 -10.0581 4.5486 4.5486 5.4898 5.4898 8.0209 8.0209 8.8730 8.8730 9.8726 9.8726 11.1363 11.1363 k = 0.2683 0.5000-0.0000 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3147 -35.3147 -28.4153 -28.4153 -11.3037 -11.3037 -10.2517 -10.2517 -10.0601 -10.0601 4.5583 4.5583 5.5669 5.5669 7.9482 7.9482 8.8470 8.8470 9.9063 9.9063 11.0660 11.0660 k = 0.2805 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3147 -35.3147 -28.4147 -28.4147 -11.3058 -11.3058 -10.2553 -10.2553 -10.0619 -10.0619 4.5679 4.5679 5.6465 5.6465 7.8783 7.8783 8.8147 8.8147 9.9406 9.9406 10.9987 10.9987 k = 0.2927 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3148 -35.3148 -28.4141 -28.4141 -11.3079 -11.3079 -10.2589 -10.2589 -10.0635 -10.0635 4.5775 4.5775 5.7284 5.7284 7.8116 7.8116 8.7759 8.7759 9.9755 9.9755 10.9347 10.9347 k = 0.3049 0.5000-0.0000 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3148 -35.3148 -28.4135 -28.4135 -11.3100 -11.3100 -10.2625 -10.2625 -10.0649 -10.0649 4.5869 4.5869 5.8125 5.8125 7.7481 7.7481 8.7304 8.7304 10.0106 10.0106 10.8740 10.8740 k = 0.3171 0.5000-0.0000 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3148 -35.3148 -28.4129 -28.4129 -11.3121 -11.3121 -10.2661 -10.2661 -10.0661 -10.0661 4.5961 4.5961 5.8986 5.8986 7.6879 7.6879 8.6785 8.6785 10.0457 10.0457 10.8166 10.8166 k = 0.3293 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4124 -28.4124 -11.3142 -11.3142 -10.2696 -10.2696 -10.0672 -10.0672 4.6051 4.6051 5.9867 5.9867 7.6311 7.6311 8.6203 8.6203 10.0807 10.0807 10.7626 10.7626 k = 0.3415 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4118 -28.4118 -11.3162 -11.3162 -10.2731 -10.2731 -10.0681 -10.0681 4.6137 4.6137 6.0766 6.0766 7.5779 7.5779 8.5563 8.5563 10.1153 10.1153 10.7122 10.7122 k = 0.3537 0.5000-0.0000 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4113 -28.4113 -11.3182 -11.3182 -10.2764 -10.2764 -10.0688 -10.0688 4.6220 4.6220 6.1682 6.1682 7.5283 7.5283 8.4867 8.4867 10.1492 10.1492 10.6653 10.6653 k = 0.3659 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4108 -28.4108 -11.3200 -11.3200 -10.2796 -10.2796 -10.0694 -10.0694 4.6299 4.6299 6.2612 6.2612 7.4824 7.4824 8.4122 8.4122 10.1822 10.1822 10.6220 10.6220 k = 0.3780 0.5000-0.0000 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4104 -28.4104 -11.3218 -11.3218 -10.2826 -10.2826 -10.0699 -10.0699 4.6372 4.6372 6.3556 6.3556 7.4404 7.4404 8.3332 8.3332 10.2139 10.2139 10.5823 10.5823 k = 0.3902 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4100 -28.4100 -11.3235 -11.3235 -10.2854 -10.2854 -10.0703 -10.0703 4.6441 4.6441 6.4511 6.4511 7.4022 7.4022 8.2501 8.2501 10.2440 10.2440 10.5464 10.5464 k = 0.4024 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3159 -35.3159 -35.3148 -35.3148 -28.4096 -28.4096 -11.3250 -11.3250 -10.2880 -10.2880 -10.0707 -10.0707 4.6504 4.6504 6.5476 6.5476 7.3679 7.3679 8.1637 8.1637 10.2721 10.2721 10.5141 10.5141 k = 0.4146 0.5000-0.0000 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3159 -35.3159 -35.3148 -35.3148 -28.4093 -28.4093 -11.3264 -11.3264 -10.2903 -10.2903 -10.0709 -10.0709 4.6560 4.6560 6.6447 6.6447 7.3377 7.3377 8.0745 8.0745 10.2980 10.2980 10.4857 10.4857 k = 0.4268 0.5000-0.0000 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4090 -28.4090 -11.3276 -11.3276 -10.2923 -10.2923 -10.0711 -10.0711 4.6610 4.6610 6.7422 6.7422 7.3116 7.3116 7.9830 7.9830 10.3212 10.3212 10.4611 10.4611 k = 0.4390 0.5000-0.0000 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4087 -28.4087 -11.3287 -11.3287 -10.2941 -10.2941 -10.0713 -10.0713 4.6653 4.6653 6.8394 6.8394 7.2898 7.2898 7.8900 7.8900 10.3413 10.3413 10.4404 10.4404 k = 0.4512 0.5000-0.0000 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4085 -28.4085 -11.3296 -11.3296 -10.2956 -10.2956 -10.0714 -10.0714 4.6688 4.6688 6.9353 6.9353 7.2728 7.2728 7.7964 7.7964 10.3579 10.3579 10.4237 10.4237 k = 0.4634 0.5000-0.0000 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4084 -28.4084 -11.3303 -11.3303 -10.2967 -10.2967 -10.0714 -10.0714 4.6716 4.6716 7.0277 7.0277 7.2613 7.2613 7.7037 7.7037 10.3704 10.3704 10.4115 10.4115 k = 0.4756 0.5000-0.0000 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4082 -28.4082 -11.3308 -11.3308 -10.2975 -10.2975 -10.0715 -10.0715 4.6736 4.6736 7.1108 7.1108 7.2585 7.2585 7.6150 7.6150 10.3780 10.3780 10.4043 10.4043 k = 0.4878 0.5000-0.0000 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4082 -28.4082 -11.3311 -11.3311 -10.2980 -10.2980 -10.0715 -10.0715 4.6748 4.6748 7.1681 7.1681 7.2720 7.2720 7.5390 7.5390 10.3805 10.3806 10.4020 10.4020 k = 0.5000 0.5000-0.0000 ( 3136 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3160 -35.3160 -35.3150 -35.3150 -28.4082 -28.4082 -11.3312 -11.3312 -10.2982 -10.2982 -10.0716 -10.0716 4.6752 4.6752 7.1850 7.1850 7.2887 7.2887 7.5036 7.5036 10.3807 10.3807 10.4018 10.4018 k = 0.5000 0.5000-0.0000 ( 3136 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3160 -35.3160 -35.3150 -35.3150 -28.4082 -28.4082 -11.3312 -11.3312 -10.2982 -10.2982 -10.0716 -10.0716 4.6752 4.6752 7.1850 7.1850 7.2887 7.2887 7.5036 7.5036 10.3807 10.3807 10.4018 10.4018 k = 0.4912 0.4912-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4082 -28.4082 -11.3311 -11.3311 -10.2980 -10.2980 -10.0715 -10.0715 4.6748 4.6748 7.1680 7.1680 7.2709 7.2709 7.5403 7.5403 10.3807 10.3807 10.4019 10.4019 k = 0.4825 0.4825-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4082 -28.4082 -11.3307 -11.3307 -10.2975 -10.2975 -10.0715 -10.0715 4.6735 4.6735 7.1129 7.1129 7.2524 7.2524 7.6193 7.6193 10.3797 10.3797 10.4025 10.4025 k = 0.4737 0.4737-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4084 -28.4084 -11.3302 -11.3302 -10.2966 -10.2966 -10.0714 -10.0714 4.6710 4.6710 7.0352 7.0352 7.2463 7.2463 7.7124 7.7124 10.3766 10.3766 10.4052 10.4052 k = 0.4649 0.4649-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4085 -28.4085 -11.3295 -11.3295 -10.2954 -10.2954 -10.0714 -10.0714 4.6672 4.6672 6.9512 6.9512 7.2453 7.2453 7.8106 7.8106 10.3706 10.3706 10.4108 10.4108 k = 0.4561 0.4561-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4087 -28.4087 -11.3285 -11.3285 -10.2939 -10.2939 -10.0713 -10.0713 4.6614 4.6614 6.8676 6.8676 7.2465 7.2465 7.9107 7.9107 10.3621 10.3621 10.4191 10.4191 k = 0.4474 0.4474-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4090 -28.4090 -11.3274 -11.3274 -10.2920 -10.2920 -10.0712 -10.0712 4.6532 4.6532 6.7871 6.7871 7.2490 7.2490 8.0113 8.0113 10.3516 10.3516 10.4298 10.4298 k = 0.4386 0.4386-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3159 -35.3159 -35.3148 -35.3148 -28.4093 -28.4093 -11.3261 -11.3261 -10.2898 -10.2898 -10.0710 -10.0710 4.6419 4.6419 6.7117 6.7117 7.2525 7.2525 8.1114 8.1114 10.3395 10.3395 10.4428 10.4428 k = 0.4298 0.4298-0.0000 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4097 -28.4097 -11.3245 -11.3245 -10.2873 -10.2873 -10.0709 -10.0709 4.6267 4.6267 6.6428 6.6428 7.2566 7.2566 8.2103 8.2103 10.3262 10.3262 10.4579 10.4579 k = 0.4211 0.4211-0.0000 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4101 -28.4101 -11.3228 -11.3228 -10.2845 -10.2845 -10.0707 -10.0707 4.6068 4.6068 6.5815 6.5815 7.2615 7.2615 8.3077 8.3077 10.3120 10.3120 10.4751 10.4751 k = 0.4123 0.4123-0.0000 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4105 -28.4105 -11.3209 -11.3209 -10.2813 -10.2813 -10.0705 -10.0705 4.5816 4.5816 6.5289 6.5289 7.2669 7.2669 8.4029 8.4029 10.2972 10.2972 10.4943 10.4943 k = 0.4035 0.4035-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4110 -28.4110 -11.3188 -11.3188 -10.2778 -10.2778 -10.0703 -10.0703 4.5504 4.5504 6.4859 6.4859 7.2730 7.2730 8.4956 8.4956 10.2822 10.2822 10.5155 10.5155 k = 0.3947 0.3947-0.0000 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4116 -28.4116 -11.3165 -11.3165 -10.2740 -10.2740 -10.0700 -10.0700 4.5126 4.5126 6.4533 6.4533 7.2796 7.2796 8.5854 8.5854 10.2672 10.2672 10.5386 10.5386 k = 0.3860 0.3860-0.0000 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3158 -35.3158 -35.3148 -35.3148 -28.4121 -28.4121 -11.3140 -11.3140 -10.2699 -10.2699 -10.0697 -10.0697 4.4680 4.4680 6.4313 6.4313 7.2868 7.2868 8.6719 8.6719 10.2526 10.2526 10.5637 10.5637 k = 0.3772 0.3772-0.0000 ( 3091 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3157 -35.3157 -35.3148 -35.3148 -28.4127 -28.4127 -11.3114 -11.3114 -10.2656 -10.2656 -10.0694 -10.0694 4.4166 4.4166 6.4201 6.4201 7.2944 7.2944 8.7547 8.7547 10.2384 10.2384 10.5906 10.5906 k = 0.3684 0.3684-0.0000 ( 3093 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3157 -35.3157 -35.3148 -35.3148 -28.4134 -28.4134 -11.3086 -11.3086 -10.2609 -10.2609 -10.0690 -10.0690 4.3586 4.3586 6.4196 6.4196 7.3026 7.3026 8.8335 8.8335 10.2251 10.2251 10.6194 10.6194 k = 0.3596 0.3596-0.0000 ( 3091 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3148 -35.3148 -28.4141 -28.4141 -11.3057 -11.3057 -10.2560 -10.2560 -10.0686 -10.0686 4.2945 4.2945 6.4293 6.4293 7.3113 7.3113 8.9079 8.9079 10.2129 10.2129 10.6499 10.6499 k = 0.3509 0.3509-0.0000 ( 3087 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3157 -35.3157 -35.3148 -35.3148 -28.4148 -28.4148 -11.3026 -11.3026 -10.2508 -10.2508 -10.0682 -10.0682 4.2250 4.2250 6.4487 6.4487 7.3204 7.3204 8.9775 8.9775 10.2018 10.2018 10.6823 10.6823 k = 0.3421 0.3421-0.0000 ( 3089 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3156 -35.3156 -35.3148 -35.3148 -28.4155 -28.4155 -11.2994 -11.2994 -10.2454 -10.2454 -10.0677 -10.0677 4.1506 4.1506 6.4771 6.4771 7.3300 7.3300 9.0421 9.0421 10.1922 10.1922 10.7163 10.7163 k = 0.3333 0.3333-0.0000 ( 3069 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3147 -35.3147 -28.4163 -28.4163 -11.2960 -11.2960 -10.2397 -10.2397 -10.0672 -10.0672 4.0722 4.0722 6.5136 6.5136 7.3401 7.3401 9.1015 9.1015 10.1843 10.1843 10.7520 10.7520 k = 0.3246 0.3246-0.0000 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3156 -35.3156 -35.3147 -35.3147 -28.4171 -28.4171 -11.2926 -11.2926 -10.2338 -10.2338 -10.0666 -10.0666 3.9905 3.9905 6.5574 6.5574 7.3505 7.3505 9.1553 9.1553 10.1780 10.1780 10.7893 10.7893 k = 0.3158 0.3158-0.0000 ( 3081 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3155 -35.3155 -35.3147 -35.3147 -28.4179 -28.4179 -11.2890 -11.2890 -10.2277 -10.2277 -10.0660 -10.0660 3.9061 3.9061 6.6079 6.6079 7.3613 7.3613 9.2036 9.2036 10.1737 10.1737 10.8282 10.8282 k = 0.3070 0.3070-0.0000 ( 3083 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3155 -35.3155 -35.3147 -35.3147 -28.4188 -28.4188 -11.2854 -11.2854 -10.2214 -10.2214 -10.0654 -10.0654 3.8197 3.8197 6.6640 6.6640 7.3726 7.3726 9.2462 9.2462 10.1714 10.1714 10.8685 10.8685 k = 0.2982 0.2982-0.0000 ( 3081 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3155 -35.3155 -35.3147 -35.3147 -28.4196 -28.4196 -11.2816 -11.2816 -10.2149 -10.2149 -10.0647 -10.0647 3.7320 3.7320 6.7253 6.7253 7.3841 7.3841 9.2834 9.2834 10.1712 10.1712 10.9103 10.9103 k = 0.2895 0.2895-0.0000 ( 3067 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3154 -35.3154 -35.3147 -35.3147 -28.4205 -28.4205 -11.2778 -11.2778 -10.2083 -10.2083 -10.0640 -10.0640 3.6434 3.6434 6.7908 6.7908 7.3961 7.3961 9.3153 9.3153 10.1733 10.1733 10.9534 10.9534 k = 0.2807 0.2807-0.0000 ( 3067 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3153 -35.3153 -35.3147 -35.3147 -28.4214 -28.4214 -11.2739 -11.2739 -10.2015 -10.2015 -10.0632 -10.0632 3.5543 3.5543 6.8597 6.8597 7.4083 7.4083 9.3425 9.3425 10.1777 10.1777 10.9978 10.9978 k = 0.2719 0.2719-0.0000 ( 3065 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3153 -35.3153 -35.3147 -35.3147 -28.4223 -28.4223 -11.2700 -11.2700 -10.1946 -10.1946 -10.0624 -10.0624 3.4653 3.4653 6.9315 6.9315 7.4208 7.4208 9.3655 9.3655 10.1846 10.1846 11.0434 11.0434 k = 0.2632 0.2632-0.0000 ( 3069 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3153 -35.3153 -35.3147 -35.3147 -28.4232 -28.4232 -11.2660 -11.2660 -10.1876 -10.1876 -10.0616 -10.0616 3.3766 3.3766 7.0051 7.0051 7.4336 7.4336 9.3851 9.3851 10.1939 10.1939 11.0900 11.0900 k = 0.2544 0.2544-0.0000 ( 3063 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3152 -35.3152 -35.3146 -35.3146 -28.4241 -28.4241 -11.2620 -11.2620 -10.1805 -10.1805 -10.0607 -10.0607 3.2886 3.2886 7.0799 7.0799 7.4467 7.4467 9.4023 9.4023 10.2058 10.2058 11.1377 11.1377 k = 0.2456 0.2456-0.0000 ( 3063 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3152 -35.3152 -35.3146 -35.3146 -28.4250 -28.4250 -11.2580 -11.2580 -10.1733 -10.1733 -10.0598 -10.0598 3.2017 3.2017 7.1550 7.1550 7.4600 7.4600 9.4183 9.4183 10.2202 10.2202 11.1862 11.1862 k = 0.2368 0.2368-0.0000 ( 3071 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3152 -35.3152 -35.3146 -35.3146 -28.4259 -28.4259 -11.2540 -11.2540 -10.1661 -10.1661 -10.0588 -10.0588 3.1159 3.1159 7.2294 7.2294 7.4735 7.4735 9.4341 9.4341 10.2374 10.2374 11.2355 11.2355 k = 0.2281 0.2281-0.0000 ( 3065 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3151 -35.3151 -35.3146 -35.3146 -28.4268 -28.4268 -11.2500 -11.2500 -10.1589 -10.1589 -10.0578 -10.0578 3.0317 3.0317 7.3022 7.3022 7.4873 7.4873 9.4513 9.4513 10.2572 10.2572 11.2855 11.2855 k = 0.2193 0.2193-0.0000 ( 3075 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3151 -35.3151 -35.3146 -35.3146 -28.4278 -28.4278 -11.2460 -11.2460 -10.1517 -10.1517 -10.0568 -10.0568 2.9492 2.9492 7.3722 7.3722 7.5014 7.5014 9.4711 9.4711 10.2798 10.2798 11.3359 11.3359 k = 0.2105 0.2105-0.0000 ( 3067 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3151 -35.3151 -35.3146 -35.3146 -28.4286 -28.4286 -11.2421 -11.2421 -10.1445 -10.1445 -10.0558 -10.0558 2.8685 2.8685 7.4382 7.4382 7.5160 7.5160 9.4950 9.4950 10.3052 10.3052 11.3868 11.3868 k = 0.2018 0.2018-0.0000 ( 3059 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3150 -35.3150 -35.3146 -35.3146 -28.4295 -28.4295 -11.2382 -11.2382 -10.1373 -10.1373 -10.0547 -10.0547 2.7900 2.7900 7.4976 7.4976 7.5327 7.5327 9.5243 9.5243 10.3333 10.3333 11.4379 11.4379 k = 0.1930 0.1930-0.0000 ( 3059 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3150 -35.3150 -35.3146 -35.3146 -28.4304 -28.4304 -11.2344 -11.2344 -10.1302 -10.1302 -10.0536 -10.0536 2.7137 2.7137 7.5357 7.5357 7.5653 7.5653 9.5601 9.5601 10.3642 10.3642 11.4892 11.4892 k = 0.1842 0.1842-0.0000 ( 3063 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3149 -35.3149 -35.3146 -35.3146 -28.4313 -28.4313 -11.2306 -11.2306 -10.1232 -10.1232 -10.0525 -10.0525 2.6398 2.6398 7.5532 7.5532 7.6124 7.6124 9.6036 9.6036 10.3979 10.3979 11.5403 11.5403 k = 0.1754 0.1754-0.0000 ( 3069 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3149 -35.3149 -35.3146 -35.3146 -28.4321 -28.4321 -11.2269 -11.2269 -10.1163 -10.1163 -10.0514 -10.0514 2.5685 2.5685 7.5679 7.5679 7.6555 7.6555 9.6554 9.6554 10.4345 10.4345 11.5911 11.5911 k = 0.1667 0.1667-0.0000 ( 3065 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3149 -35.3149 -35.3146 -35.3146 -28.4329 -28.4329 -11.2234 -11.2234 -10.1096 -10.1096 -10.0503 -10.0503 2.4998 2.4998 7.5820 7.5820 7.6923 7.6923 9.7161 9.7161 10.4738 10.4738 11.6415 11.6415 k = 0.1579 0.1579-0.0000 ( 3063 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3148 -35.3148 -35.3145 -35.3145 -28.4337 -28.4337 -11.2199 -11.2199 -10.1030 -10.1030 -10.0492 -10.0492 2.4340 2.4340 7.5958 7.5958 7.7224 7.7224 9.7855 9.7855 10.5160 10.5160 11.6913 11.6913 k = 0.1491 0.1491-0.0000 ( 3063 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3148 -35.3148 -35.3145 -35.3145 -28.4345 -28.4345 -11.2166 -11.2166 -10.0966 -10.0966 -10.0482 -10.0482 2.3710 2.3710 7.6093 7.6093 7.7460 7.7460 9.8636 9.8636 10.5609 10.5609 11.7401 11.7401 k = 0.1404 0.1404-0.0000 ( 3067 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3148 -35.3148 -35.3145 -35.3145 -28.4352 -28.4352 -11.2133 -11.2133 -10.0904 -10.0904 -10.0471 -10.0471 2.3111 2.3111 7.6225 7.6225 7.7637 7.7637 9.9497 9.9497 10.6086 10.6086 11.7876 11.7876 k = 0.1316 0.1316-0.0000 ( 3065 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3147 -35.3147 -35.3145 -35.3145 -28.4359 -28.4359 -11.2103 -11.2103 -10.0845 -10.0845 -10.0460 -10.0460 2.2544 2.2544 7.6354 7.6354 7.7760 7.7760 10.0432 10.0432 10.6590 10.6590 11.8186 11.8186 k = 0.1228 0.1228-0.0000 ( 3061 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3147 -35.3147 -35.3145 -35.3145 -28.4366 -28.4366 -11.2074 -11.2074 -10.0788 -10.0788 -10.0450 -10.0450 2.2008 2.2008 7.6478 7.6478 7.7838 7.7838 10.1432 10.1432 10.7120 10.7120 11.7830 11.7830 k = 0.1140 0.1140-0.0000 ( 3061 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3147 -35.3147 -35.3145 -35.3145 -28.4372 -28.4372 -11.2046 -11.2046 -10.0734 -10.0734 -10.0440 -10.0440 2.1506 2.1506 7.6598 7.6598 7.7877 7.7877 10.2487 10.2487 10.7676 10.7676 11.7465 11.7465 k = 0.1053 0.1053-0.0000 ( 3061 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3147 -35.3147 -35.3145 -35.3145 -28.4378 -28.4378 -11.2020 -11.2020 -10.0683 -10.0683 -10.0431 -10.0431 2.1037 2.1037 7.6713 7.6713 7.7885 7.7885 10.3586 10.3586 10.8257 10.8257 11.7117 11.7117 k = 0.0965 0.0965-0.0000 ( 3057 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3145 -35.3145 -28.4384 -28.4384 -11.1996 -11.1996 -10.0635 -10.0635 -10.0422 -10.0422 2.0603 2.0603 7.6821 7.6821 7.7870 7.7870 10.4719 10.4719 10.8862 10.8862 11.6789 11.6789 k = 0.0877 0.0877-0.0000 ( 3053 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3145 -35.3145 -28.4389 -28.4389 -11.1973 -11.1973 -10.0591 -10.0591 -10.0414 -10.0414 2.0205 2.0205 7.6923 7.6923 7.7837 7.7837 10.5874 10.5874 10.9488 10.9488 11.6483 11.6483 k = 0.0789 0.0789-0.0000 ( 3065 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3145 -35.3145 -28.4393 -28.4393 -11.1953 -11.1953 -10.0551 -10.0551 -10.0406 -10.0406 1.9842 1.9842 7.7018 7.7018 7.7792 7.7792 10.7038 10.7038 11.0134 11.0134 11.6201 11.6201 k = 0.0702 0.0702-0.0000 ( 3057 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3146 -35.3146 -35.3145 -35.3145 -28.4398 -28.4398 -11.1935 -11.1935 -10.0514 -10.0514 -10.0399 -10.0399 1.9516 1.9516 7.7105 7.7105 7.7740 7.7740 10.8199 10.8199 11.0797 11.0797 11.5946 11.5946 k = 0.0614 0.0614-0.0000 ( 3059 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3146 -35.3146 -35.3145 -35.3145 -28.4401 -28.4401 -11.1918 -11.1918 -10.0481 -10.0481 -10.0393 -10.0393 1.9227 1.9227 7.7184 7.7184 7.7685 7.7685 10.9340 10.9340 11.1473 11.1473 11.5721 11.5721 k = 0.0526 0.0526-0.0000 ( 3059 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4405 -28.4405 -11.1904 -11.1904 -10.0452 -10.0452 -10.0387 -10.0387 1.8976 1.8976 7.7253 7.7253 7.7632 7.7632 11.0441 11.0441 11.2157 11.2157 11.5528 11.5528 k = 0.0439 0.0439-0.0000 ( 3059 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4407 -28.4407 -11.1892 -11.1892 -10.0427 -10.0427 -10.0382 -10.0382 1.8763 1.8763 7.7313 7.7313 7.7582 7.7582 11.1473 11.1473 11.2841 11.2841 11.5373 11.5373 k = 0.0351 0.0351-0.0000 ( 3061 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4410 -28.4410 -11.1882 -11.1882 -10.0407 -10.0407 -10.0378 -10.0378 1.8588 1.8588 7.7363 7.7363 7.7538 7.7538 11.2395 11.2395 11.3518 11.3519 11.5262 11.5262 k = 0.0263 0.0263-0.0000 ( 3067 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4412 -28.4412 -11.1874 -11.1874 -10.0391 -10.0391 -10.0375 -10.0375 1.8452 1.8452 7.7402 7.7402 7.7502 7.7502 11.3148 11.3148 11.4169 11.4169 11.5206 11.5206 k = 0.0175 0.0175-0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4413 -28.4413 -11.1869 -11.1869 -10.0380 -10.0380 -10.0373 -10.0373 1.8354 1.8354 7.7430 7.7430 7.7475 7.7475 11.3677 11.3677 11.4745 11.4745 11.5217 11.5217 k = 0.0088 0.0088-0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4414 -28.4414 -11.1865 -11.1865 -10.0373 -10.0373 -10.0371 -10.0371 1.8295 1.8295 7.7447 7.7447 7.7458 7.7458 11.3966 11.3966 11.5157 11.5157 11.5274 11.5274 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4414 -28.4414 -11.1864 -11.1864 -10.0371 -10.0371 -10.0371 -10.0371 1.8276 1.8276 7.7453 7.7453 7.7453 7.7453 11.4052 11.4052 11.5308 11.5308 11.5308 11.5308 k = 0.0000 0.0000 0.0000 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4414 -28.4414 -11.1864 -11.1864 -10.0371 -10.0371 -10.0371 -10.0371 1.8276 1.8276 7.7453 7.7453 7.7453 7.7453 11.4052 11.4052 11.5308 11.5308 11.5308 11.5308 k = 0.0071 0.0071 0.0071 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4414 -28.4414 -11.1865 -11.1865 -10.0372 -10.0372 -10.0372 -10.0372 1.8295 1.8295 7.7452 7.7452 7.7453 7.7453 11.3965 11.3965 11.5157 11.5157 11.5276 11.5276 k = 0.0143 0.0143 0.0143 ( 3071 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4413 -28.4413 -11.1869 -11.1869 -10.0377 -10.0377 -10.0376 -10.0376 1.8354 1.8354 7.7451 7.7451 7.7455 7.7455 11.3649 11.3649 11.4816 11.4816 11.5182 11.5182 k = 0.0214 0.0214 0.0214 ( 3062 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4412 -28.4412 -11.1874 -11.1874 -10.0384 -10.0384 -10.0382 -10.0382 1.8451 1.8451 7.7448 7.7448 7.7456 7.7456 11.3014 11.3014 11.4488 11.4488 11.5028 11.5028 k = 0.0286 0.0286 0.0286 ( 3056 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4410 -28.4410 -11.1882 -11.1882 -10.0395 -10.0395 -10.0390 -10.0390 1.8586 1.8586 7.7444 7.7444 7.7459 7.7459 11.2115 11.2115 11.4216 11.4216 11.4817 11.4817 k = 0.0357 0.0357 0.0357 ( 3068 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4408 -28.4408 -11.1892 -11.1892 -10.0408 -10.0408 -10.0401 -10.0401 1.8760 1.8760 7.7439 7.7439 7.7462 7.7462 11.1065 11.1065 11.3948 11.3948 11.4551 11.4551 k = 0.0429 0.0429 0.0429 ( 3062 PWs) bands (ev): -68.6626 -68.6626 -35.6021 -35.6021 -35.3145 -35.3145 -35.3145 -35.3145 -28.4405 -28.4405 -11.1904 -11.1904 -10.0425 -10.0425 -10.0414 -10.0414 1.8972 1.8972 7.7433 7.7433 7.7466 7.7466 10.9933 10.9933 11.3657 11.3657 11.4238 11.4238 k = 0.0500 0.0500 0.0500 ( 3068 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3145 -35.3145 -35.3145 -35.3145 -28.4401 -28.4401 -11.1918 -11.1918 -10.0444 -10.0444 -10.0430 -10.0430 1.9222 1.9222 7.7426 7.7426 7.7470 7.7470 10.8754 10.8754 11.3332 11.3332 11.3878 11.3878 k = 0.0571 0.0571 0.0571 ( 3062 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3145 -35.3145 -35.3145 -35.3145 -28.4398 -28.4398 -11.1934 -11.1934 -10.0466 -10.0466 -10.0447 -10.0447 1.9510 1.9510 7.7417 7.7417 7.7474 7.7474 10.7549 10.7549 11.2970 11.2970 11.3476 11.3476 k = 0.0643 0.0643 0.0643 ( 3056 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3145 -35.3145 -35.3145 -35.3145 -28.4393 -28.4393 -11.1952 -11.1952 -10.0490 -10.0490 -10.0467 -10.0467 1.9834 1.9834 7.7407 7.7407 7.7478 7.7478 10.6333 10.6333 11.2570 11.2570 11.3034 11.3034 k = 0.0714 0.0714 0.0714 ( 3059 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3145 -35.3145 -28.4389 -28.4389 -11.1973 -11.1973 -10.0517 -10.0517 -10.0489 -10.0489 2.0194 2.0194 7.7395 7.7395 7.7482 7.7482 10.5114 10.5114 11.2132 11.2132 11.2555 11.2555 k = 0.0786 0.0786 0.0786 ( 3059 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3146 -35.3146 -28.4383 -28.4383 -11.1995 -11.1995 -10.0547 -10.0547 -10.0513 -10.0513 2.0591 2.0591 7.7381 7.7381 7.7484 7.7484 10.3900 10.3900 11.1658 11.1658 11.2043 11.2043 k = 0.0857 0.0857 0.0857 ( 3059 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3146 -35.3146 -28.4378 -28.4378 -11.2019 -11.2019 -10.0579 -10.0579 -10.0540 -10.0540 2.1022 2.1022 7.7365 7.7365 7.7486 7.7486 10.2697 10.2697 11.1152 11.1152 11.1501 11.1501 k = 0.0929 0.0929 0.0929 ( 3065 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3146 -35.3146 -28.4372 -28.4372 -11.2044 -11.2044 -10.0613 -10.0613 -10.0568 -10.0568 2.1489 2.1489 7.7346 7.7346 7.7485 7.7485 10.1509 10.1509 11.0615 11.0615 11.0930 11.0930 k = 0.1000 0.1000 0.1000 ( 3065 PWs) bands (ev): -68.6626 -68.6626 -35.6022 -35.6022 -35.3146 -35.3146 -35.3146 -35.3146 -28.4365 -28.4365 -11.2072 -11.2072 -10.0649 -10.0649 -10.0598 -10.0598 2.1988 2.1988 7.7323 7.7323 7.7481 7.7481 10.0342 10.0342 11.0050 11.0050 11.0335 11.0335 k = 0.1071 0.1071 0.1071 ( 3065 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3147 -35.3147 -35.3146 -35.3146 -28.4358 -28.4358 -11.2101 -11.2101 -10.0687 -10.0687 -10.0630 -10.0630 2.2521 2.2521 7.7297 7.7297 7.7474 7.7474 9.9198 9.9198 10.9462 10.9462 10.9720 10.9720 k = 0.1143 0.1143 0.1143 ( 3068 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3147 -35.3147 -35.3146 -35.3146 -28.4351 -28.4351 -11.2131 -11.2131 -10.0727 -10.0727 -10.0664 -10.0664 2.3086 2.3086 7.7266 7.7266 7.7463 7.7463 9.8081 9.8081 10.8854 10.8854 10.9088 10.9088 k = 0.1214 0.1214 0.1214 ( 3068 PWs) bands (ev): -68.6626 -68.6626 -35.6023 -35.6023 -35.3147 -35.3147 -35.3147 -35.3147 -28.4344 -28.4344 -11.2163 -11.2163 -10.0768 -10.0768 -10.0700 -10.0700 2.3681 2.3681 7.7229 7.7229 7.7446 7.7446 9.6993 9.6993 10.8231 10.8231 10.8444 10.8444 k = 0.1286 0.1286 0.1286 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3147 -35.3147 -35.3147 -35.3147 -28.4336 -28.4336 -11.2196 -11.2196 -10.0811 -10.0811 -10.0737 -10.0737 2.4307 2.4307 7.7186 7.7186 7.7422 7.7422 9.5938 9.5938 10.7596 10.7596 10.7791 10.7791 k = 0.1357 0.1357 0.1357 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6023 -35.6023 -35.3147 -35.3147 -35.3147 -35.3147 -28.4327 -28.4327 -11.2230 -11.2230 -10.0855 -10.0855 -10.0775 -10.0775 2.4962 2.4962 7.7134 7.7134 7.7390 7.7390 9.4918 9.4918 10.6955 10.6955 10.7134 10.7134 k = 0.1429 0.1429 0.1429 ( 3080 PWs) bands (ev): -68.6626 -68.6626 -35.6024 -35.6024 -35.3148 -35.3148 -35.3147 -35.3147 -28.4319 -28.4319 -11.2266 -11.2266 -10.0901 -10.0901 -10.0815 -10.0815 2.5644 2.5644 7.7074 7.7074 7.7348 7.7348 9.3934 9.3934 10.6311 10.6311 10.6479 10.6479 k = 0.1500 0.1500 0.1500 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3148 -35.3148 -35.3148 -35.3148 -28.4310 -28.4310 -11.2302 -11.2302 -10.0947 -10.0947 -10.0856 -10.0856 2.6353 2.6353 7.7003 7.7003 7.7295 7.7295 9.2990 9.2990 10.5671 10.5671 10.5830 10.5830 k = 0.1571 0.1571 0.1571 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6024 -35.6024 -35.3148 -35.3148 -35.3148 -35.3148 -28.4300 -28.4300 -11.2340 -11.2340 -10.0995 -10.0995 -10.0899 -10.0899 2.7087 2.7087 7.6920 7.6920 7.7229 7.7229 9.2088 9.2088 10.5039 10.5039 10.5193 10.5193 k = 0.1643 0.1643 0.1643 ( 3092 PWs) bands (ev): -68.6626 -68.6626 -35.6025 -35.6025 -35.3149 -35.3149 -35.3148 -35.3148 -28.4291 -28.4291 -11.2378 -11.2378 -10.1043 -10.1043 -10.0943 -10.0943 2.7844 2.7844 7.6823 7.6823 7.7147 7.7147 9.1228 9.1228 10.4420 10.4420 10.4571 10.4571 k = 0.1714 0.1714 0.1714 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3149 -35.3149 -35.3149 -35.3149 -28.4281 -28.4281 -11.2417 -11.2417 -10.1092 -10.1092 -10.0987 -10.0987 2.8624 2.8624 7.6711 7.6711 7.7048 7.7048 9.0415 9.0415 10.3820 10.3820 10.3971 10.3971 k = 0.1786 0.1786 0.1786 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3149 -35.3149 -35.3149 -35.3149 -28.4271 -28.4271 -11.2457 -11.2457 -10.1141 -10.1141 -10.1033 -10.1033 2.9425 2.9425 7.6581 7.6581 7.6931 7.6931 8.9650 8.9650 10.3242 10.3242 10.3397 10.3397 k = 0.1857 0.1857 0.1857 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6025 -35.6025 -35.3149 -35.3149 -35.3149 -35.3149 -28.4261 -28.4261 -11.2497 -11.2497 -10.1191 -10.1191 -10.1079 -10.1079 3.0245 3.0245 7.6433 7.6433 7.6792 7.6792 8.8934 8.8934 10.2691 10.2691 10.2854 10.2854 k = 0.1929 0.1929 0.1929 ( 3083 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3150 -35.3150 -35.3149 -35.3149 -28.4251 -28.4251 -11.2538 -11.2538 -10.1241 -10.1241 -10.1126 -10.1126 3.1082 3.1082 7.6264 7.6264 7.6630 7.6630 8.8269 8.8269 10.2172 10.2172 10.2346 10.2346 k = 0.2000 0.2000 0.2000 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3150 -35.3150 -35.3149 -35.3149 -28.4240 -28.4240 -11.2578 -11.2578 -10.1291 -10.1291 -10.1174 -10.1174 3.1935 3.1935 7.6072 7.6072 7.6443 7.6443 8.7658 8.7658 10.1689 10.1689 10.1878 10.1878 k = 0.2071 0.2071 0.2071 ( 3083 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3150 -35.3150 -35.3150 -35.3150 -28.4230 -28.4230 -11.2620 -11.2620 -10.1341 -10.1341 -10.1222 -10.1222 3.2801 3.2801 7.5858 7.5858 7.6231 7.6231 8.7102 8.7102 10.1245 10.1245 10.1453 10.1453 k = 0.2143 0.2143 0.2143 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3151 -35.3151 -35.3150 -35.3150 -28.4219 -28.4219 -11.2661 -11.2661 -10.1391 -10.1391 -10.1271 -10.1271 3.3680 3.3680 7.5619 7.5619 7.5991 7.5991 8.6604 8.6604 10.0844 10.0844 10.1074 10.1074 k = 0.2214 0.2214 0.2214 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3151 -35.3151 -35.3150 -35.3150 -28.4208 -28.4208 -11.2703 -11.2703 -10.1441 -10.1441 -10.1320 -10.1320 3.4568 3.4568 7.5354 7.5354 7.5723 7.5723 8.6164 8.6164 10.0489 10.0489 10.0744 10.0744 k = 0.2286 0.2286 0.2286 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3151 -35.3151 -35.3151 -35.3151 -28.4197 -28.4197 -11.2744 -11.2744 -10.1490 -10.1490 -10.1369 -10.1369 3.5464 3.5464 7.5065 7.5065 7.5428 7.5428 8.5786 8.5786 10.0181 10.0181 10.0465 10.0465 k = 0.2357 0.2357 0.2357 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3152 -35.3152 -35.3151 -35.3151 -28.4186 -28.4186 -11.2786 -11.2786 -10.1539 -10.1539 -10.1418 -10.1418 3.6366 3.6366 7.4750 7.4750 7.5105 7.5105 8.5470 8.5470 9.9922 9.9922 10.0237 10.0237 k = 0.2429 0.2429 0.2429 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3152 -35.3152 -35.3151 -35.3151 -28.4175 -28.4175 -11.2827 -11.2827 -10.1588 -10.1588 -10.1467 -10.1467 3.7271 3.7271 7.4411 7.4411 7.4756 7.4756 8.5219 8.5219 9.9713 9.9713 10.0063 10.0063 k = 0.2500 0.2500 0.2500 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3152 -35.3152 -35.3151 -35.3151 -28.4164 -28.4164 -11.2868 -11.2868 -10.1635 -10.1635 -10.1516 -10.1516 3.8178 3.8178 7.4048 7.4048 7.4381 7.4381 8.5033 8.5033 9.9555 9.9555 9.9942 9.9942 k = 0.2571 0.2571 0.2571 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3153 -35.3153 -35.3152 -35.3152 -28.4153 -28.4153 -11.2908 -11.2908 -10.1683 -10.1683 -10.1565 -10.1565 3.9085 3.9085 7.3664 7.3664 7.3983 7.3983 8.4914 8.4914 9.9446 9.9446 9.9872 9.9872 k = 0.2643 0.2643 0.2643 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3153 -35.3153 -35.3152 -35.3152 -28.4142 -28.4142 -11.2948 -11.2948 -10.1729 -10.1729 -10.1613 -10.1613 3.9990 3.9990 7.3259 7.3259 7.3564 7.3564 8.4863 8.4863 9.9386 9.9386 9.9853 9.9853 k = 0.2714 0.2714 0.2714 ( 3091 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3153 -35.3153 -35.3152 -35.3152 -28.4131 -28.4131 -11.2988 -11.2988 -10.1775 -10.1775 -10.1661 -10.1661 4.0890 4.0890 7.2837 7.2837 7.3126 7.3126 8.4881 8.4881 9.9373 9.9373 9.9883 9.9883 k = 0.2786 0.2786 0.2786 ( 3097 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3153 -35.3153 -35.3153 -35.3153 -28.4120 -28.4120 -11.3027 -11.3027 -10.1819 -10.1819 -10.1709 -10.1709 4.1784 4.1784 7.2399 7.2399 7.2672 7.2672 8.4968 8.4968 9.9407 9.9407 9.9961 9.9961 k = 0.2857 0.2857 0.2857 ( 3091 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3153 -35.3153 -35.3153 -35.3153 -28.4110 -28.4110 -11.3066 -11.3066 -10.1863 -10.1863 -10.1756 -10.1756 4.2670 4.2670 7.1949 7.1949 7.2205 7.2205 8.5126 8.5126 9.9485 9.9485 10.0083 10.0083 k = 0.2929 0.2929 0.2929 ( 3091 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3154 -35.3154 -35.3153 -35.3153 -28.4099 -28.4099 -11.3104 -11.3104 -10.1906 -10.1906 -10.1802 -10.1802 4.3548 4.3548 7.1488 7.1488 7.1728 7.1728 8.5352 8.5352 9.9604 9.9604 10.0248 10.0248 k = 0.3000 0.3000 0.3000 ( 3106 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3154 -35.3154 -35.3154 -35.3154 -28.4089 -28.4089 -11.3141 -11.3141 -10.1948 -10.1948 -10.1848 -10.1848 4.4416 4.4416 7.1020 7.1020 7.1243 7.1243 8.5647 8.5647 9.9763 9.9763 10.0452 10.0452 k = 0.3071 0.3071 0.3071 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3154 -35.3154 -35.3153 -35.3153 -28.4078 -28.4078 -11.3177 -11.3177 -10.1988 -10.1988 -10.1892 -10.1892 4.5272 4.5272 7.0548 7.0548 7.0754 7.0754 8.6010 8.6010 9.9958 9.9958 10.0693 10.0693 k = 0.3143 0.3143 0.3143 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3154 -35.3154 -35.3154 -35.3154 -28.4068 -28.4068 -11.3213 -11.3213 -10.2027 -10.2027 -10.1936 -10.1936 4.6117 4.6117 7.0073 7.0073 7.0263 7.0263 8.6436 8.6436 10.0188 10.0188 10.0969 10.0969 k = 0.3214 0.3214 0.3214 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3154 -35.3154 -35.3154 -35.3154 -28.4058 -28.4058 -11.3247 -11.3247 -10.2065 -10.2065 -10.1979 -10.1979 4.6950 4.6950 6.9599 6.9599 6.9772 6.9772 8.6924 8.6924 10.0449 10.0449 10.1276 10.1276 k = 0.3286 0.3286 0.3286 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3155 -35.3155 -35.3154 -35.3154 -28.4048 -28.4048 -11.3281 -11.3281 -10.2102 -10.2102 -10.2021 -10.2021 4.7771 4.7771 6.9128 6.9128 6.9285 6.9285 8.7469 8.7469 10.0739 10.0739 10.1611 10.1611 k = 0.3357 0.3357 0.3357 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3155 -35.3155 -35.3154 -35.3154 -28.4039 -28.4039 -11.3314 -11.3314 -10.2138 -10.2138 -10.2061 -10.2061 4.8580 4.8580 6.8661 6.8661 6.8804 6.8804 8.8064 8.8064 10.1054 10.1054 10.1973 10.1973 k = 0.3429 0.3429 0.3429 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3155 -35.3155 -35.3155 -35.3155 -28.4030 -28.4030 -11.3345 -11.3345 -10.2172 -10.2172 -10.2100 -10.2100 4.9377 4.9377 6.8202 6.8202 6.8331 6.8331 8.8702 8.8702 10.1393 10.1393 10.2357 10.2357 k = 0.3500 0.3500 0.3500 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3155 -35.3155 -35.3155 -35.3155 -28.4021 -28.4021 -11.3376 -11.3376 -10.2205 -10.2205 -10.2138 -10.2138 5.0164 5.0164 6.7752 6.7752 6.7867 6.7867 8.9370 8.9370 10.1751 10.1751 10.2762 10.2762 k = 0.3571 0.3571 0.3571 ( 3079 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3155 -35.3155 -35.3155 -35.3155 -28.4012 -28.4012 -11.3405 -11.3405 -10.2237 -10.2237 -10.2175 -10.2175 5.0941 5.0941 6.7313 6.7313 6.7415 6.7415 9.0054 9.0054 10.2124 10.2125 10.3185 10.3185 k = 0.3643 0.3643 0.3643 ( 3085 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3156 -35.3156 -35.3155 -35.3155 -28.4004 -28.4004 -11.3433 -11.3433 -10.2267 -10.2267 -10.2210 -10.2210 5.1708 5.1708 6.6886 6.6886 6.6977 6.6977 9.0729 9.0729 10.2505 10.2505 10.3621 10.3621 k = 0.3714 0.3714 0.3714 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3156 -35.3156 -35.3156 -35.3156 -28.3996 -28.3996 -11.3460 -11.3460 -10.2296 -10.2296 -10.2244 -10.2244 5.2467 5.2467 6.6473 6.6473 6.6553 6.6553 9.1362 9.1362 10.2868 10.2868 10.4070 10.4070 k = 0.3786 0.3786 0.3786 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3156 -35.3156 -35.3156 -35.3156 -28.3988 -28.3988 -11.3486 -11.3486 -10.2323 -10.2323 -10.2276 -10.2276 5.3218 5.3218 6.6077 6.6077 6.6145 6.6145 9.1900 9.1900 10.2937 10.2937 10.3718 10.3718 k = 0.3857 0.3857 0.3857 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3156 -35.3156 -35.3156 -35.3156 -28.3981 -28.3981 -11.3510 -11.3510 -10.2349 -10.2349 -10.2307 -10.2307 5.3961 5.3961 6.5697 6.5697 6.5756 6.5756 9.2270 9.2270 10.2209 10.2209 10.3903 10.3903 k = 0.3929 0.3929 0.3929 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3156 -35.3156 -35.3156 -35.3156 -28.3974 -28.3974 -11.3533 -11.3533 -10.2373 -10.2373 -10.2336 -10.2336 5.4698 5.4698 6.5335 6.5335 6.5384 6.5384 9.2382 9.2382 10.1603 10.1603 10.4300 10.4300 k = 0.4000 0.4000 0.4000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3156 -35.3156 -35.3156 -35.3156 -28.3968 -28.3968 -11.3555 -11.3555 -10.2396 -10.2396 -10.2363 -10.2363 5.5427 5.5427 6.4992 6.4992 6.5033 6.5033 9.2170 9.2170 10.1360 10.1360 10.4726 10.4726 k = 0.4071 0.4071 0.4071 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3156 -35.3156 -28.3961 -28.3961 -11.3575 -11.3575 -10.2418 -10.2418 -10.2389 -10.2389 5.6148 5.6148 6.4669 6.4669 6.4702 6.4702 9.1643 9.1643 10.1483 10.1483 10.5160 10.5160 k = 0.4143 0.4143 0.4143 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3156 -35.3156 -28.3956 -28.3956 -11.3594 -11.3594 -10.2438 -10.2438 -10.2413 -10.2413 5.6859 5.6859 6.4366 6.4366 6.4392 6.4392 9.0876 9.0876 10.1892 10.1892 10.5597 10.5597 k = 0.4214 0.4214 0.4214 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3157 -35.3157 -28.3950 -28.3950 -11.3612 -11.3612 -10.2456 -10.2456 -10.2435 -10.2435 5.7559 5.7559 6.4086 6.4086 6.4105 6.4105 8.9963 8.9963 10.2486 10.2486 10.6035 10.6035 k = 0.4286 0.4286 0.4286 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3157 -35.3157 -28.3945 -28.3945 -11.3628 -11.3628 -10.2473 -10.2473 -10.2455 -10.2455 5.8244 5.8244 6.3827 6.3827 6.3840 6.3840 8.8980 8.8980 10.3180 10.3180 10.6473 10.6473 k = 0.4357 0.4357 0.4357 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3157 -35.3157 -28.3941 -28.3941 -11.3643 -11.3643 -10.2488 -10.2488 -10.2474 -10.2474 5.8911 5.8911 6.3592 6.3592 6.3599 6.3599 8.7979 8.7979 10.3910 10.3910 10.6913 10.6913 k = 0.4429 0.4429 0.4429 ( 3091 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3157 -35.3157 -28.3937 -28.3937 -11.3656 -11.3656 -10.2502 -10.2502 -10.2490 -10.2490 5.9552 5.9552 6.3380 6.3380 6.3382 6.3382 8.6998 8.6998 10.4626 10.4626 10.7358 10.7358 k = 0.4500 0.4500 0.4500 ( 3103 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3157 -35.3157 -28.3933 -28.3933 -11.3667 -11.3667 -10.2514 -10.2514 -10.2505 -10.2505 6.0160 6.0160 6.3190 6.3190 6.3191 6.3191 8.6062 8.6062 10.5290 10.5290 10.7810 10.7810 k = 0.4571 0.4571 0.4571 ( 3097 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3157 -35.3157 -28.3930 -28.3930 -11.3678 -11.3678 -10.2524 -10.2524 -10.2518 -10.2518 6.0727 6.0727 6.3022 6.3022 6.3028 6.3028 8.5196 8.5196 10.5871 10.5871 10.8266 10.8266 k = 0.4643 0.4643 0.4643 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3928 -28.3928 -11.3686 -11.3686 -10.2533 -10.2533 -10.2529 -10.2529 6.1241 6.1241 6.2880 6.2880 6.2888 6.2888 8.4418 8.4418 10.6354 10.6354 10.8716 10.8716 k = 0.4714 0.4714 0.4714 ( 3106 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3158 -35.3158 -28.3926 -28.3926 -11.3693 -11.3693 -10.2540 -10.2540 -10.2538 -10.2538 6.1689 6.1689 6.2763 6.2763 6.2774 6.2774 8.3747 8.3747 10.6734 10.6734 10.9138 10.9138 k = 0.4786 0.4786 0.4786 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3924 -28.3924 -11.3699 -11.3699 -10.2546 -10.2546 -10.2545 -10.2545 6.2058 6.2058 6.2672 6.2672 6.2685 6.2685 8.3202 8.3202 10.7018 10.7018 10.9503 10.9503 k = 0.4857 0.4857 0.4857 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3923 -28.3923 -11.3703 -11.3703 -10.2550 -10.2550 -10.2550 -10.2550 6.2333 6.2333 6.2607 6.2607 6.2621 6.2621 8.2798 8.2798 10.7214 10.7214 10.9786 10.9786 k = 0.4929 0.4929 0.4929 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3922 -28.3922 -11.3705 -11.3705 -10.2553 -10.2553 -10.2552 -10.2552 6.2503 6.2503 6.2568 6.2568 6.2584 6.2584 8.2550 8.2550 10.7329 10.7329 10.9965 10.9965 k = 0.5000 0.5000 0.5000 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3922 -28.3922 -11.3706 -11.3706 -10.2553 -10.2553 -10.2553 -10.2553 6.2555 6.2555 6.2555 6.2555 6.2577 6.2577 8.2466 8.2466 10.7367 10.7367 11.0026 11.0026 k = 0.5000 0.5000 0.5000 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3922 -28.3922 -11.3706 -11.3706 -10.2553 -10.2553 -10.2553 -10.2553 6.2555 6.2555 6.2555 6.2555 6.2577 6.2577 8.2466 8.2466 10.7367 10.7367 11.0026 11.0026 k = 0.4912 0.5000 0.4912 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3922 -28.3922 -11.3705 -11.3705 -10.2553 -10.2553 -10.2552 -10.2552 6.2503 6.2503 6.2567 6.2567 6.2584 6.2584 8.2551 8.2551 10.7329 10.7329 10.9958 10.9958 k = 0.4825 0.5000 0.4825 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3923 -28.3923 -11.3703 -11.3703 -10.2553 -10.2553 -10.2547 -10.2547 6.2333 6.2333 6.2606 6.2606 6.2622 6.2622 8.2800 8.2800 10.7211 10.7211 10.9762 10.9762 k = 0.4737 0.5000 0.4737 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3924 -28.3924 -11.3699 -11.3699 -10.2552 -10.2552 -10.2538 -10.2538 6.2058 6.2058 6.2668 6.2668 6.2686 6.2686 8.3206 8.3206 10.7003 10.7003 10.9453 10.9453 k = 0.4649 0.5000 0.4649 ( 3102 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3926 -28.3926 -11.3693 -11.3693 -10.2551 -10.2551 -10.2526 -10.2526 6.1692 6.1692 6.2754 6.2754 6.2778 6.2778 8.3756 8.3756 10.6691 10.6691 10.9059 10.9059 k = 0.4561 0.5000 0.4561 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3928 -28.3928 -11.3686 -11.3686 -10.2550 -10.2550 -10.2511 -10.2511 6.1249 6.1249 6.2861 6.2861 6.2896 6.2896 8.4433 8.4433 10.6258 10.6258 10.8610 10.8610 k = 0.4474 0.5000 0.4474 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3930 -28.3930 -11.3678 -11.3678 -10.2549 -10.2549 -10.2493 -10.2493 6.0743 6.0743 6.2987 6.2987 6.3041 6.3041 8.5222 8.5222 10.5693 10.5693 10.8135 10.8135 k = 0.4386 0.5000 0.4386 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3933 -28.3933 -11.3668 -11.3668 -10.2547 -10.2547 -10.2471 -10.2471 6.0188 6.0188 6.3131 6.3131 6.3213 6.3213 8.6107 8.6107 10.5001 10.5001 10.7649 10.7649 k = 0.4298 0.5000 0.4298 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3937 -28.3937 -11.3656 -11.3656 -10.2545 -10.2545 -10.2446 -10.2446 5.9598 5.9598 6.3288 6.3288 6.3412 6.3412 8.7074 8.7074 10.4204 10.4204 10.7155 10.7155 k = 0.4211 0.5000 0.4211 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3941 -28.3941 -11.3643 -11.3643 -10.2543 -10.2543 -10.2418 -10.2418 5.8983 5.8983 6.3457 6.3457 6.3637 6.3637 8.8108 8.8108 10.3327 10.3327 10.6648 10.6648 k = 0.4123 0.5000 0.4123 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3945 -28.3945 -11.3629 -11.3629 -10.2541 -10.2541 -10.2387 -10.2387 5.8352 5.8352 6.3633 6.3633 6.3888 6.3888 8.9196 8.9196 10.2399 10.2399 10.6125 10.6125 k = 0.4035 0.5000 0.4035 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3156 -35.3156 -28.3950 -28.3950 -11.3614 -11.3614 -10.2538 -10.2538 -10.2353 -10.2353 5.7712 5.7712 6.3811 6.3811 6.4166 6.4166 9.0327 9.0327 10.1446 10.1446 10.5585 10.5585 k = 0.3947 0.5000 0.3947 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3157 -35.3157 -35.3156 -35.3156 -28.3955 -28.3955 -11.3597 -11.3597 -10.2535 -10.2535 -10.2316 -10.2316 5.7069 5.7069 6.3985 6.3985 6.4470 6.4470 9.1487 9.1487 10.0488 10.0488 10.5028 10.5028 k = 0.3860 0.5000 0.3860 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3156 -35.3156 -28.3961 -28.3961 -11.3579 -11.3579 -10.2531 -10.2531 -10.2276 -10.2276 5.6429 5.6429 6.4150 6.4150 6.4800 6.4800 9.2663 9.2663 9.9547 9.9547 10.4457 10.4457 k = 0.3772 0.5000 0.3772 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3155 -35.3155 -28.3967 -28.3967 -11.3560 -11.3560 -10.2527 -10.2527 -10.2233 -10.2233 5.5795 5.5795 6.4297 6.4297 6.5156 6.5156 9.3835 9.3835 9.8641 9.8641 10.3875 10.3875 k = 0.3684 0.5000 0.3684 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3155 -35.3155 -28.3973 -28.3973 -11.3540 -11.3540 -10.2523 -10.2523 -10.2188 -10.2188 5.5170 5.5170 6.4420 6.4420 6.5538 6.5538 9.4983 9.4983 9.7790 9.7790 10.3284 10.3284 k = 0.3596 0.5000 0.3596 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3155 -35.3155 -28.3980 -28.3980 -11.3519 -11.3519 -10.2518 -10.2518 -10.2140 -10.2140 5.4558 5.4558 6.4511 6.4511 6.5946 6.5946 9.6053 9.6053 9.7035 9.7035 10.2689 10.2689 k = 0.3509 0.5000 0.3509 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3155 -35.3155 -28.3987 -28.3987 -11.3497 -11.3497 -10.2513 -10.2513 -10.2090 -10.2090 5.3959 5.3959 6.4559 6.4559 6.6379 6.6379 9.6205 9.6205 9.7202 9.7202 10.2093 10.2093 k = 0.3421 0.5000 0.3421 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3154 -35.3154 -28.3994 -28.3994 -11.3474 -11.3474 -10.2508 -10.2508 -10.2037 -10.2037 5.3377 5.3377 6.4558 6.4558 6.6838 6.6838 9.5621 9.5621 9.8085 9.8085 10.1503 10.1503 k = 0.3333 0.5000 0.3333 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3157 -35.3157 -35.3154 -35.3154 -28.4002 -28.4002 -11.3451 -11.3451 -10.2502 -10.2502 -10.1982 -10.1982 5.2812 5.2812 6.4499 6.4499 6.7323 6.7323 9.5115 9.5115 9.8838 9.8838 10.0932 10.0932 k = 0.3246 0.5000 0.3246 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3157 -35.3157 -35.3154 -35.3154 -28.4010 -28.4010 -11.3427 -11.3427 -10.2495 -10.2495 -10.1925 -10.1925 5.2265 5.2265 6.4375 6.4375 6.7833 6.7833 9.4721 9.4721 9.9361 9.9361 10.0435 10.0435 k = 0.3158 0.5000 0.3158 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3157 -35.3157 -35.3154 -35.3154 -28.4018 -28.4018 -11.3402 -11.3402 -10.2488 -10.2488 -10.1866 -10.1866 5.1737 5.1737 6.4182 6.4182 6.8368 6.8368 9.4450 9.4450 9.9385 9.9385 10.0271 10.0271 k = 0.3070 0.5000 0.3070 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3157 -35.3157 -35.3153 -35.3153 -28.4026 -28.4026 -11.3377 -11.3377 -10.2481 -10.2481 -10.1806 -10.1806 5.1229 5.1229 6.3915 6.3915 6.8928 6.8928 9.4308 9.4308 9.8941 9.8941 10.0424 10.0424 k = 0.2982 0.5000 0.2982 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3157 -35.3157 -35.3153 -35.3153 -28.4034 -28.4034 -11.3352 -11.3352 -10.2473 -10.2473 -10.1744 -10.1744 5.0742 5.0742 6.3576 6.3576 6.9513 6.9513 9.4298 9.4298 9.8401 9.8401 10.0544 10.0544 k = 0.2895 0.5000 0.2895 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3157 -35.3157 -35.3153 -35.3153 -28.4043 -28.4043 -11.3326 -11.3326 -10.2465 -10.2465 -10.1680 -10.1680 5.0274 5.0274 6.3164 6.3164 7.0122 7.0122 9.4419 9.4419 9.7849 9.7849 10.0577 10.0577 k = 0.2807 0.5000 0.2807 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3157 -35.3157 -35.3152 -35.3152 -28.4051 -28.4051 -11.3300 -11.3300 -10.2456 -10.2456 -10.1615 -10.1615 4.9827 4.9827 6.2685 6.2685 7.0755 7.0755 9.4669 9.4669 9.7300 9.7300 10.0534 10.0534 k = 0.2719 0.5000 0.2719 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3157 -35.3157 -35.3152 -35.3152 -28.4060 -28.4060 -11.3274 -11.3274 -10.2447 -10.2447 -10.1550 -10.1550 4.9401 4.9401 6.2145 6.2145 7.1412 7.1412 9.5040 9.5040 9.6764 9.6764 10.0430 10.0430 k = 0.2632 0.5000 0.2632 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3157 -35.3157 -35.3152 -35.3152 -28.4069 -28.4069 -11.3248 -11.3248 -10.2438 -10.2438 -10.1483 -10.1483 4.8995 4.8995 6.1550 6.1550 7.2093 7.2093 9.5503 9.5503 9.6265 9.6265 10.0280 10.0280 k = 0.2544 0.5000 0.2544 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3157 -35.3157 -35.3151 -35.3151 -28.4078 -28.4078 -11.3222 -11.3222 -10.2428 -10.2428 -10.1415 -10.1415 4.8610 4.8610 6.0909 6.0909 7.2797 7.2797 9.5609 9.5609 9.6247 9.6247 10.0095 10.0095 k = 0.2456 0.5000 0.2456 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3157 -35.3157 -35.3151 -35.3151 -28.4087 -28.4087 -11.3196 -11.3196 -10.2417 -10.2417 -10.1347 -10.1347 4.8245 4.8245 6.0230 6.0230 7.3523 7.3523 9.5150 9.5150 9.6910 9.6910 9.9884 9.9884 k = 0.2368 0.5000 0.2368 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3156 -35.3156 -35.3151 -35.3151 -28.4095 -28.4095 -11.3170 -11.3170 -10.2407 -10.2407 -10.1279 -10.1279 4.7900 4.7900 5.9521 5.9521 7.4272 7.4272 9.4666 9.4666 9.7708 9.7708 9.9655 9.9655 k = 0.2281 0.5000 0.2281 ( 3098 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3157 -35.3157 -35.3150 -35.3150 -28.4104 -28.4104 -11.3145 -11.3145 -10.2396 -10.2396 -10.1211 -10.1211 4.7574 4.7574 5.8790 5.8790 7.5042 7.5042 9.4191 9.4191 9.8597 9.8597 9.9414 9.9414 k = 0.2193 0.5000 0.2193 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3156 -35.3156 -35.3150 -35.3150 -28.4113 -28.4113 -11.3120 -11.3120 -10.2384 -10.2384 -10.1143 -10.1143 4.7268 4.7268 5.8044 5.8044 7.5834 7.5834 9.3729 9.3729 9.9144 9.9144 9.9588 9.9588 k = 0.2105 0.5000 0.2105 ( 3102 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3157 -35.3157 -35.3150 -35.3150 -28.4122 -28.4122 -11.3095 -11.3095 -10.2373 -10.2373 -10.1075 -10.1075 4.6981 4.6981 5.7291 5.7291 7.6645 7.6645 9.3283 9.3283 9.8891 9.8891 10.0627 10.0627 k = 0.2018 0.5000 0.2018 ( 3094 PWs) bands (ev): -68.6625 -68.6625 -35.6029 -35.6029 -35.3156 -35.3156 -35.3149 -35.3149 -28.4130 -28.4130 -11.3071 -11.3071 -10.2361 -10.2361 -10.1008 -10.1008 4.6711 4.6711 5.6537 5.6537 7.7476 7.7476 9.2853 9.2853 9.8629 9.8629 10.1739 10.1739 k = 0.1930 0.5000 0.1930 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3156 -35.3156 -35.3149 -35.3149 -28.4138 -28.4138 -11.3048 -11.3048 -10.2348 -10.2348 -10.0941 -10.0941 4.6460 4.6460 5.5786 5.5786 7.8326 7.8326 9.2439 9.2439 9.8366 9.8366 10.2911 10.2911 k = 0.1842 0.5000 0.1842 ( 3090 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3156 -35.3156 -35.3149 -35.3149 -28.4147 -28.4147 -11.3025 -11.3025 -10.2336 -10.2336 -10.0876 -10.0876 4.6225 4.6225 5.5045 5.5045 7.9193 7.9193 9.2042 9.2042 9.8102 9.8102 10.4135 10.4135 k = 0.1754 0.5000 0.1754 ( 3086 PWs) bands (ev): -68.6625 -68.6625 -35.6028 -35.6028 -35.3156 -35.3156 -35.3148 -35.3148 -28.4155 -28.4155 -11.3003 -11.3003 -10.2324 -10.2324 -10.0812 -10.0812 4.6008 4.6008 5.4316 5.4316 8.0075 8.0075 9.1663 9.1663 9.7842 9.7842 10.5405 10.5405 k = 0.1667 0.5000 0.1667 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3147 -35.3147 -28.4162 -28.4162 -11.2982 -11.2982 -10.2312 -10.2312 -10.0749 -10.0749 4.5806 4.5806 5.3605 5.3605 8.0973 8.0973 9.1302 9.1302 9.7586 9.7586 10.6714 10.6714 k = 0.1579 0.5000 0.1579 ( 3070 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3147 -35.3147 -28.4170 -28.4170 -11.2962 -11.2962 -10.2299 -10.2299 -10.0688 -10.0688 4.5620 4.5620 5.2915 5.2915 8.1883 8.1883 9.0958 9.0958 9.7336 9.7336 10.8056 10.8056 k = 0.1491 0.5000 0.1491 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3147 -35.3147 -28.4177 -28.4177 -11.2942 -11.2942 -10.2287 -10.2287 -10.0629 -10.0629 4.5448 4.5448 5.2248 5.2248 8.2804 8.2804 9.0632 9.0632 9.7093 9.7093 10.9424 10.9424 k = 0.1404 0.5000 0.1404 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3147 -35.3147 -28.4184 -28.4184 -11.2924 -11.2924 -10.2275 -10.2275 -10.0572 -10.0572 4.5291 4.5291 5.1608 5.1608 8.3734 8.3734 9.0325 9.0325 9.6858 9.6858 11.0812 11.0812 k = 0.1316 0.5000 0.1316 ( 3078 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4191 -28.4191 -11.2906 -11.2906 -10.2264 -10.2264 -10.0517 -10.0517 4.5147 4.5147 5.0996 5.0996 8.4670 8.4670 9.0036 9.0036 9.6632 9.6632 11.2211 11.2211 k = 0.1228 0.5000 0.1228 ( 3078 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4197 -28.4197 -11.2890 -11.2890 -10.2252 -10.2252 -10.0464 -10.0464 4.5016 4.5016 5.0416 5.0416 8.5607 8.5607 8.9765 8.9765 9.6416 9.6416 11.3613 11.3613 k = 0.1140 0.5000 0.1140 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4203 -28.4203 -11.2874 -11.2874 -10.2241 -10.2241 -10.0415 -10.0415 4.4897 4.4897 4.9868 4.9868 8.6543 8.6543 8.9513 8.9513 9.6212 9.6212 11.5010 11.5010 k = 0.1053 0.5000 0.1053 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3146 -35.3146 -28.4209 -28.4209 -11.2860 -11.2860 -10.2231 -10.2231 -10.0368 -10.0368 4.4790 4.4790 4.9355 4.9355 8.7472 8.7472 8.9281 8.9281 9.6019 9.6019 11.6391 11.6391 k = 0.0965 0.5000 0.0965 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6027 -35.6027 -35.3156 -35.3156 -35.3145 -35.3145 -28.4214 -28.4214 -11.2846 -11.2846 -10.2221 -10.2221 -10.0324 -10.0324 4.4694 4.4694 4.8878 4.8878 8.8386 8.8386 8.9070 8.9070 9.5839 9.5839 11.7745 11.7745 k = 0.0877 0.5000 0.0877 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4219 -28.4219 -11.2834 -11.2834 -10.2211 -10.2211 -10.0284 -10.0284 4.4609 4.4609 4.8439 4.8439 8.8855 8.8855 8.9304 8.9304 9.5672 9.5672 11.9060 11.9060 k = 0.0789 0.5000 0.0789 ( 3068 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4223 -28.4223 -11.2823 -11.2823 -10.2203 -10.2203 -10.0246 -10.0246 4.4533 4.4533 4.8038 4.8038 8.8685 8.8685 9.0169 9.0169 9.5520 9.5520 12.0322 12.0322 k = 0.0702 0.5000 0.0702 ( 3072 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4227 -28.4227 -11.2813 -11.2813 -10.2195 -10.2195 -10.0213 -10.0213 4.4468 4.4468 4.7676 4.7676 8.8527 8.8527 9.1005 9.1005 9.5382 9.5382 12.1514 12.1514 k = 0.0614 0.5000 0.0614 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4231 -28.4231 -11.2804 -11.2804 -10.2188 -10.2188 -10.0183 -10.0183 4.4411 4.4411 4.7355 4.7355 8.8387 8.8387 9.1795 9.1795 9.5259 9.5259 12.2621 12.2621 k = 0.0526 0.5000 0.0526 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3145 -35.3145 -28.4234 -28.4234 -11.2796 -11.2796 -10.2181 -10.2181 -10.0156 -10.0156 4.4362 4.4362 4.7075 4.7075 8.8266 8.8266 9.2525 9.2525 9.5152 9.5152 12.3626 12.3626 k = 0.0439 0.5000 0.0439 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4237 -28.4237 -11.2790 -11.2790 -10.2176 -10.2176 -10.0134 -10.0134 4.4322 4.4322 4.6837 4.6837 8.8163 8.8163 9.3181 9.3181 9.5061 9.5061 12.4511 12.4511 k = 0.0351 0.5000 0.0351 ( 3070 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4239 -28.4239 -11.2785 -11.2785 -10.2172 -10.2172 -10.0116 -10.0116 4.4290 4.4290 4.6641 4.6641 8.8079 8.8079 9.3747 9.3747 9.4989 9.4989 12.4414 12.4414 k = 0.0263 0.5000 0.0263 ( 3066 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4241 -28.4241 -11.2780 -11.2780 -10.2168 -10.2168 -10.0101 -10.0101 4.4265 4.4265 4.6489 4.6489 8.8014 8.8014 9.4205 9.4205 9.4936 9.4936 12.3802 12.3802 k = 0.0175 0.5000 0.0175 ( 3074 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3155 -35.3155 -35.3144 -35.3144 -28.4242 -28.4242 -11.2778 -11.2778 -10.2166 -10.2166 -10.0091 -10.0091 4.4247 4.4247 4.6379 4.6379 8.7967 8.7967 9.4534 9.4534 9.4908 9.4908 12.3351 12.3351 k = 0.0088 0.5000 0.0088 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3144 -35.3144 -28.4243 -28.4243 -11.2776 -11.2776 -10.2164 -10.2164 -10.0085 -10.0085 4.4237 4.4237 4.6314 4.6314 8.7939 8.7939 9.4707 9.4707 9.4921 9.4921 12.3075 12.3075 k = 0.0000 0.5000-0.0000 ( 3082 PWs) bands (ev): -68.6625 -68.6625 -35.6026 -35.6026 -35.3156 -35.3156 -35.3144 -35.3144 -28.4243 -28.4243 -11.2775 -11.2775 -10.2164 -10.2164 -10.0083 -10.0083 4.4233 4.4233 4.6292 4.6292 8.7929 8.7929 9.4746 9.4746 9.4945 9.4945 12.2982 12.2982 k = 0.5000 0.5000-0.0000 ( 3136 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3160 -35.3160 -35.3150 -35.3150 -28.4082 -28.4082 -11.3312 -11.3312 -10.2982 -10.2982 -10.0716 -10.0716 4.6752 4.6752 7.1850 7.1850 7.2887 7.2887 7.5036 7.5036 10.3807 10.3807 10.4018 10.4018 k = 0.5000 0.5000 0.0122 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4081 -28.4081 -11.3312 -11.3312 -10.2981 -10.2981 -10.0718 -10.0718 4.6766 4.6766 7.1834 7.1834 7.2868 7.2868 7.5068 7.5068 10.3815 10.3815 10.4030 10.4030 k = 0.5000 0.5000 0.0244 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3148 -35.3148 -28.4080 -28.4080 -11.3313 -11.3313 -10.2979 -10.2979 -10.0727 -10.0727 4.6806 4.6806 7.1784 7.1784 7.2811 7.2811 7.5164 7.5164 10.3838 10.3838 10.4063 10.4063 k = 0.5000 0.5000 0.0366 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4079 -28.4079 -11.3315 -11.3315 -10.2976 -10.2976 -10.0742 -10.0742 4.6874 4.6874 7.1702 7.1702 7.2716 7.2716 7.5323 7.5323 10.3875 10.3875 10.4118 10.4118 k = 0.5000 0.5000 0.0488 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4078 -28.4078 -11.3318 -11.3318 -10.2972 -10.2972 -10.0763 -10.0763 4.6968 4.6968 7.1588 7.1588 7.2585 7.2585 7.5545 7.5545 10.3927 10.3927 10.4194 10.4194 k = 0.5000 0.5000 0.0610 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4076 -28.4076 -11.3322 -11.3322 -10.2966 -10.2966 -10.0789 -10.0789 4.7089 4.7089 7.1443 7.1443 7.2419 7.2419 7.5831 7.5831 10.3992 10.3992 10.4290 10.4290 k = 0.5000 0.5000 0.0732 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4073 -28.4073 -11.3326 -11.3326 -10.2960 -10.2960 -10.0821 -10.0821 4.7237 4.7237 7.1269 7.1269 7.2220 7.2220 7.6178 7.6178 10.4070 10.4070 10.4405 10.4405 k = 0.5000 0.5000 0.0854 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4070 -28.4070 -11.3332 -11.3332 -10.2952 -10.2952 -10.0858 -10.0858 4.7412 4.7412 7.1069 7.1069 7.1990 7.1990 7.6587 7.6587 10.4162 10.4162 10.4538 10.4538 k = 0.5000 0.5000 0.0976 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4067 -28.4067 -11.3338 -11.3338 -10.2943 -10.2943 -10.0900 -10.0900 4.7613 4.7613 7.0842 7.0842 7.1732 7.1732 7.7057 7.7057 10.4264 10.4264 10.4687 10.4687 k = 0.5000 0.5000 0.1098 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3149 -35.3149 -28.4063 -28.4063 -11.3345 -11.3345 -10.2933 -10.2933 -10.0946 -10.0946 4.7841 4.7841 7.0593 7.0593 7.1447 7.1447 7.7587 7.7587 10.4378 10.4378 10.4851 10.4851 k = 0.5000 0.5000 0.1220 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3150 -35.3150 -28.4059 -28.4059 -11.3353 -11.3353 -10.2922 -10.2922 -10.0997 -10.0997 4.8094 4.8094 7.0322 7.0322 7.1139 7.1139 7.8176 7.8176 10.4501 10.4501 10.5027 10.5027 k = 0.5000 0.5000 0.1341 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3150 -35.3150 -28.4055 -28.4055 -11.3361 -11.3361 -10.2911 -10.2911 -10.1052 -10.1052 4.8374 4.8374 7.0032 7.0032 7.0810 7.0810 7.8823 7.8823 10.4633 10.4633 10.5216 10.5216 k = 0.5000 0.5000 0.1463 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6030 -35.6030 -35.3159 -35.3159 -35.3150 -35.3150 -28.4050 -28.4050 -11.3371 -11.3371 -10.2898 -10.2898 -10.1110 -10.1110 4.8679 4.8679 6.9726 6.9726 7.0464 7.0464 7.9528 7.9528 10.4774 10.4774 10.5414 10.5414 k = 0.5000 0.5000 0.1585 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3159 -35.3159 -35.3151 -35.3151 -28.4045 -28.4045 -11.3381 -11.3381 -10.2885 -10.2885 -10.1171 -10.1171 4.9010 4.9010 6.9405 6.9405 7.0103 7.0103 8.0288 8.0288 10.4921 10.4921 10.5620 10.5620 k = 0.5000 0.5000 0.1707 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3159 -35.3159 -35.3151 -35.3151 -28.4040 -28.4040 -11.3392 -11.3392 -10.2871 -10.2871 -10.1235 -10.1235 4.9366 4.9366 6.9073 6.9073 6.9729 6.9729 8.1102 8.1102 10.5074 10.5074 10.5833 10.5833 k = 0.5000 0.5000 0.1829 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3159 -35.3159 -35.3151 -35.3151 -28.4034 -28.4034 -11.3404 -11.3404 -10.2856 -10.2856 -10.1302 -10.1302 4.9747 4.9747 6.8732 6.8732 6.9346 6.9346 8.1970 8.1970 10.5232 10.5232 10.6051 10.6051 k = 0.5000 0.5000 0.1951 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3159 -35.3159 -35.3151 -35.3151 -28.4029 -28.4029 -11.3416 -11.3416 -10.2841 -10.2841 -10.1370 -10.1370 5.0152 5.0152 6.8383 6.8383 6.8957 6.8957 8.2888 8.2888 10.5394 10.5394 10.6273 10.6273 k = 0.5000 0.5000 0.2073 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3159 -35.3159 -35.3152 -35.3152 -28.4023 -28.4023 -11.3429 -11.3429 -10.2825 -10.2825 -10.1439 -10.1439 5.0581 5.0581 6.8030 6.8030 6.8563 6.8563 8.3856 8.3856 10.5559 10.5559 10.6498 10.6498 k = 0.5000 0.5000 0.2195 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3158 -35.3158 -35.3152 -35.3152 -28.4017 -28.4017 -11.3443 -11.3443 -10.2809 -10.2809 -10.1510 -10.1510 5.1033 5.1033 6.7674 6.7674 6.8167 6.8167 8.4871 8.4871 10.5727 10.5727 10.6722 10.6722 k = 0.5000 0.5000 0.2317 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3158 -35.3158 -35.3153 -35.3153 -28.4011 -28.4011 -11.3457 -11.3457 -10.2793 -10.2793 -10.1581 -10.1581 5.1508 5.1508 6.7318 6.7318 6.7772 6.7772 8.5932 8.5932 10.5896 10.5896 10.6137 10.6137 k = 0.5000 0.5000 0.2439 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3158 -35.3158 -35.3153 -35.3153 -28.4005 -28.4005 -11.3471 -11.3471 -10.2777 -10.2777 -10.1651 -10.1651 5.2004 5.2004 6.6964 6.6964 6.7380 6.7380 8.7034 8.7034 10.4533 10.4533 10.6066 10.6066 k = 0.5000 0.5000 0.2561 ( 3080 PWs) bands (ev): -68.6625 -68.6625 -35.6031 -35.6031 -35.3158 -35.3158 -35.3153 -35.3153 -28.3998 -28.3998 -11.3486 -11.3486 -10.2760 -10.2760 -10.1722 -10.1722 5.2522 5.2522 6.6613 6.6613 6.6994 6.6994 8.8177 8.8177 10.2955 10.2955 10.6235 10.6235 k = 0.5000 0.5000 0.2683 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3158 -35.3158 -35.3153 -35.3153 -28.3992 -28.3992 -11.3502 -11.3502 -10.2744 -10.2744 -10.1791 -10.1791 5.3059 5.3059 6.6268 6.6268 6.6613 6.6613 8.9356 8.9356 10.1407 10.1407 10.6404 10.6404 k = 0.5000 0.5000 0.2805 ( 3088 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3158 -35.3158 -35.3154 -35.3154 -28.3986 -28.3986 -11.3517 -11.3517 -10.2728 -10.2728 -10.1860 -10.1860 5.3615 5.3615 6.5930 6.5930 6.6242 6.6242 9.0568 9.0568 9.9891 9.9891 10.6571 10.6571 k = 0.5000 0.5000 0.2927 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3158 -35.3158 -35.3154 -35.3154 -28.3980 -28.3980 -11.3533 -11.3533 -10.2712 -10.2712 -10.1927 -10.1927 5.4189 5.4189 6.5602 6.5602 6.5882 6.5882 9.1810 9.1810 9.8407 9.8407 10.6736 10.6736 k = 0.5000 0.5000 0.3049 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3158 -35.3158 -35.3155 -35.3155 -28.3975 -28.3975 -11.3548 -11.3548 -10.2696 -10.2696 -10.1992 -10.1992 5.4778 5.4778 6.5284 6.5284 6.5534 6.5534 9.3076 9.3076 9.6958 9.6958 10.6898 10.6898 k = 0.5000 0.5000 0.3171 ( 3084 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3158 -35.3158 -35.3155 -35.3155 -28.3969 -28.3969 -11.3564 -11.3564 -10.2681 -10.2681 -10.2054 -10.2054 5.5381 5.5381 6.4978 6.4978 6.5200 6.5200 9.4362 9.4362 9.5547 9.5547 10.7057 10.7057 k = 0.5000 0.5000 0.3293 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6032 -35.6032 -35.3158 -35.3158 -35.3155 -35.3155 -28.3963 -28.3963 -11.3579 -11.3579 -10.2666 -10.2666 -10.2114 -10.2114 5.5995 5.5995 6.4685 6.4685 6.4881 6.4881 9.4175 9.4175 9.5661 9.5661 10.7212 10.7212 k = 0.5000 0.5000 0.3415 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3156 -35.3156 -28.3958 -28.3958 -11.3594 -11.3594 -10.2652 -10.2652 -10.2171 -10.2171 5.6618 5.6618 6.4408 6.4408 6.4578 6.4578 9.2846 9.2846 9.6966 9.6966 10.7364 10.7364 k = 0.5000 0.5000 0.3537 ( 3108 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3156 -35.3156 -28.3953 -28.3953 -11.3609 -11.3609 -10.2638 -10.2638 -10.2225 -10.2225 5.7246 5.7246 6.4146 6.4146 6.4294 6.4294 9.1564 9.1564 9.8269 9.8269 10.7513 10.7513 k = 0.5000 0.5000 0.3659 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3156 -35.3156 -28.3948 -28.3948 -11.3623 -11.3623 -10.2626 -10.2626 -10.2275 -10.2275 5.7875 5.7875 6.3902 6.3902 6.4028 6.4028 9.0333 9.0333 9.9559 9.9559 10.7660 10.7660 k = 0.5000 0.5000 0.3780 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3156 -35.3156 -28.3944 -28.3944 -11.3636 -11.3636 -10.2614 -10.2614 -10.2322 -10.2322 5.8500 5.8500 6.3675 6.3675 6.3783 6.3783 8.9157 8.9157 10.0823 10.0823 10.7806 10.7806 k = 0.5000 0.5000 0.3902 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3156 -35.3156 -28.3940 -28.3940 -11.3648 -11.3648 -10.2603 -10.2603 -10.2365 -10.2365 5.9114 5.9114 6.3468 6.3468 6.3557 6.3557 8.8044 8.8044 10.2046 10.2046 10.7955 10.7955 k = 0.5000 0.5000 0.4024 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3936 -28.3936 -11.3660 -11.3660 -10.2593 -10.2593 -10.2404 -10.2404 5.9712 5.9712 6.3280 6.3280 6.3354 6.3354 8.7000 8.7000 10.3206 10.3206 10.8111 10.8111 k = 0.5000 0.5000 0.4146 ( 3096 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3933 -28.3933 -11.3670 -11.3670 -10.2584 -10.2584 -10.2438 -10.2438 6.0283 6.0283 6.3112 6.3112 6.3173 6.3173 8.6035 8.6035 10.4278 10.4278 10.8286 10.8286 k = 0.5000 0.5000 0.4268 ( 3092 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3930 -28.3930 -11.3679 -11.3679 -10.2576 -10.2576 -10.2468 -10.2468 6.0818 6.0818 6.2966 6.2966 6.3014 6.3014 8.5158 8.5158 10.5225 10.5225 10.8493 10.8493 k = 0.5000 0.5000 0.4390 ( 3100 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3928 -28.3928 -11.3687 -11.3687 -10.2569 -10.2569 -10.2494 -10.2494 6.1305 6.1305 6.2841 6.2841 6.2879 6.2879 8.4381 8.4381 10.6006 10.6006 10.8751 10.8751 k = 0.5000 0.5000 0.4512 ( 3104 PWs) bands (ev): -68.6625 -68.6625 -35.6033 -35.6033 -35.3158 -35.3158 -35.3157 -35.3157 -28.3925 -28.3925 -11.3694 -11.3694 -10.2564 -10.2564 -10.2515 -10.2515 6.1731 6.1731 6.2738 6.2738 6.2769 6.2769 8.3719 8.3719 10.6589 10.6589 10.9069 10.9069 k = 0.5000 0.5000 0.4634 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3924 -28.3924 -11.3699 -11.3699 -10.2559 -10.2559 -10.2532 -10.2532 6.2082 6.2082 6.2658 6.2658 6.2682 6.2682 8.3184 8.3184 10.6976 10.6976 10.9417 10.9417 k = 0.5000 0.5000 0.4756 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3923 -28.3923 -11.3703 -11.3703 -10.2556 -10.2556 -10.2544 -10.2544 6.2344 6.2344 6.2601 6.2601 6.2620 6.2620 8.2789 8.2789 10.7208 10.7208 10.9732 10.9732 k = 0.5000 0.5000 0.4878 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3922 -28.3922 -11.3705 -11.3705 -10.2554 -10.2554 -10.2551 -10.2551 6.2506 6.2506 6.2566 6.2566 6.2584 6.2584 8.2548 8.2548 10.7329 10.7329 10.9949 10.9949 k = 0.5000 0.5000 0.5000 ( 3112 PWs) bands (ev): -68.6625 -68.6625 -35.6034 -35.6034 -35.3158 -35.3158 -35.3158 -35.3158 -28.3922 -28.3922 -11.3706 -11.3706 -10.2553 -10.2553 -10.2553 -10.2553 6.2555 6.2555 6.2555 6.2555 6.2577 6.2577 8.2466 8.2466 10.7367 10.7367 11.0026 11.0026 Writing output data file SrMg.save init_run : 0.15s CPU 0.26s WALL ( 1 calls) electrons : 45.70s CPU 46.85s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 45.70s CPU 46.85s 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 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 313 calls) cegterg : 41.80s CPU 42.55s WALL ( 359 calls) Called by sum_band: Called by *egterg: h_psi : 25.18s CPU 25.84s WALL ( 5823 calls) s_psi : 0.62s CPU 0.57s WALL ( 5823 calls) g_psi : 0.04s CPU 0.07s WALL ( 5151 calls) cdiaghg : 15.67s CPU 15.98s WALL ( 5464 calls) cegterg:over : 1.22s CPU 1.25s WALL ( 5151 calls) cegterg:upda : 1.07s CPU 0.99s WALL ( 5151 calls) cegterg:last : 0.51s CPU 0.58s WALL ( 953 calls) cdiaghg:chol : 0.77s CPU 0.84s WALL ( 5464 calls) cdiaghg:inve : 0.32s CPU 0.33s WALL ( 5464 calls) cdiaghg:para : 1.06s CPU 1.02s WALL ( 10928 calls) Called by h_psi: h_psi:vloc : 23.86s CPU 24.48s WALL ( 5823 calls) h_psi:vnl : 1.30s CPU 1.32s WALL ( 5823 calls) add_vuspsi : 0.70s CPU 0.69s WALL ( 5823 calls) General routines calbec : 0.57s CPU 0.62s WALL ( 5823 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 22.36s CPU 22.97s WALL ( 308704 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.16s WALL ( 626 calls) Parallel routines fft_scatter : 8.16s CPU 8.46s WALL ( 308727 calls) PWSCF : 0m53.71s CPU 1m 2.62s WALL This run was terminated on: 20:38: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=