Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:53:54 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: ./SrCd.save/ file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D 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 81 20 6 3283 400 68 Max 82 21 7 3287 423 71 Sum 2917 725 221 118265 14771 2517 bravais-lattice index = 14 lattice parameter (alat) = 7.5646 a.u. unit-cell volume = 432.8658 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 639.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.564573 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Cd 12.00 112.41100 Cd( 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= 306 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032680 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032680 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032680 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032680 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032680 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032680 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032680 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032680 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032680 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032680 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032680 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032680 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032680 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032680 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032680 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032680 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032680 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032680 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032680 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032680 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032680 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032680 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032680 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032680 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032680 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032680 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032680 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032680 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032680 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032680 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032680 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032680 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032680 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032680 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032680 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032680 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032680 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032680 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032680 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032680 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032680 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032680 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032680 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032680 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032680 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032680 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032680 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032680 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032680 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032680 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032680 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032680 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032680 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032680 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032680 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032680 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032680 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032680 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032680 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032680 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032680 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032680 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032680 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032680 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032680 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032680 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032680 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032680 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032680 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032680 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032680 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032680 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032680 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032680 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032680 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032680 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032680 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032680 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032680 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032680 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032680 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032680 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032680 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032680 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032680 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032680 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032680 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032680 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032680 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032680 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032680 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032680 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032680 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032680 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032680 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032680 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032680 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032680 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032680 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032680 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032680 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032680 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032680 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032680 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032680 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032680 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032680 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032680 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032680 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032680 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032680 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032680 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032680 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032680 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032680 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032680 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032680 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032680 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032680 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032680 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032680 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032680 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032680 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032680 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032680 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032680 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032680 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032680 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032680 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032680 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032680 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032680 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032680 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032680 k( 141) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0032680 k( 142) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0032680 k( 143) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0032680 k( 144) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0032680 k( 145) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0032680 k( 146) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0032680 k( 147) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0032680 k( 148) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0032680 k( 149) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0032680 k( 150) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0032680 k( 151) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0032680 k( 152) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0032680 k( 153) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0032680 k( 154) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0032680 k( 155) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0032680 k( 156) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0032680 k( 157) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0032680 k( 158) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0032680 k( 159) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0032680 k( 160) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0032680 k( 161) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0032680 k( 162) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0032680 k( 163) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0032680 k( 164) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0032680 k( 165) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0032680 k( 166) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0032680 k( 167) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0032680 k( 168) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0032680 k( 169) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0032680 k( 170) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0032680 k( 171) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0032680 k( 172) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0032680 k( 173) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0032680 k( 174) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0032680 k( 175) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0032680 k( 176) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0032680 k( 177) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0032680 k( 178) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0032680 k( 179) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0032680 k( 180) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0032680 k( 181) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0032680 k( 182) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0032680 k( 183) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0032680 k( 184) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0032680 k( 185) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0032680 k( 186) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0032680 k( 187) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0032680 k( 188) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0032680 k( 189) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0032680 k( 190) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0032680 k( 191) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0032680 k( 192) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0032680 k( 193) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0032680 k( 194) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0032680 k( 195) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0032680 k( 196) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0032680 k( 197) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0032680 k( 198) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0032680 k( 199) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0032680 k( 200) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0032680 k( 201) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0032680 k( 202) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0032680 k( 203) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0032680 k( 204) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0032680 k( 205) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0032680 k( 206) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0032680 k( 207) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0032680 k( 208) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 k( 210) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032680 k( 211) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032680 k( 212) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032680 k( 213) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032680 k( 214) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032680 k( 215) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032680 k( 216) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032680 k( 217) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032680 k( 218) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032680 k( 219) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032680 k( 220) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032680 k( 221) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032680 k( 222) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032680 k( 223) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032680 k( 224) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032680 k( 225) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032680 k( 226) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032680 k( 227) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032680 k( 228) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032680 k( 229) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032680 k( 230) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032680 k( 231) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032680 k( 232) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032680 k( 233) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032680 k( 234) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032680 k( 235) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032680 k( 236) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032680 k( 237) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032680 k( 238) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032680 k( 239) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032680 k( 240) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032680 k( 241) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032680 k( 242) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032680 k( 243) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032680 k( 244) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032680 k( 245) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032680 k( 246) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032680 k( 247) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032680 k( 248) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032680 k( 249) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032680 k( 250) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032680 k( 251) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032680 k( 252) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032680 k( 253) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032680 k( 254) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032680 k( 255) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032680 k( 256) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032680 k( 257) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032680 k( 258) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032680 k( 259) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032680 k( 260) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032680 k( 261) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032680 k( 262) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032680 k( 263) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032680 k( 264) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032680 k( 265) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032680 k( 266) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032680 k( 267) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032680 k( 268) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032680 k( 269) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032680 k( 270) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032680 k( 271) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032680 k( 272) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032680 k( 273) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032680 k( 274) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032680 k( 275) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032680 k( 276) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032680 k( 277) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032680 k( 278) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032680 k( 279) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032680 k( 280) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032680 k( 281) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032680 k( 282) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032680 k( 283) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032680 k( 284) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032680 k( 285) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032680 k( 286) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032680 k( 287) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032680 k( 288) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032680 k( 289) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032680 k( 290) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032680 k( 291) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032680 k( 292) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032680 k( 293) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032680 k( 294) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032680 k( 295) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032680 k( 296) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032680 k( 297) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032680 k( 298) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032680 k( 299) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032680 k( 300) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032680 k( 301) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032680 k( 302) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032680 k( 303) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032680 k( 304) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032680 k( 305) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032680 k( 306) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032680 Dense grid: 118265 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 14771 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 108, 30) NL pseudopotentials 0.06 Mb ( 54, 68) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.03 Mb ( 3285) G-vector shells 0.00 Mb ( 610) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.20 Mb ( 108, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 68, 2, 30) The potential is recalculated from file : ./SrCd.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.7 secs Computing kpt #: 3 total cpu time spent up to now is 2.9 secs Computing kpt #: 4 total cpu time spent up to now is 3.0 secs Computing kpt #: 5 total cpu time spent up to now is 3.2 secs Computing kpt #: 6 total cpu time spent up to now is 3.4 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.7 secs Computing kpt #: 9 total cpu time spent up to now is 3.8 secs Computing kpt #: 10 total cpu time spent up to now is 4.0 secs Computing kpt #: 11 total cpu time spent up to now is 4.1 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 total cpu time spent up to now is 4.4 secs Computing kpt #: 14 total cpu time spent up to now is 4.6 secs Computing kpt #: 15 total cpu time spent up to now is 4.7 secs Computing kpt #: 16 total cpu time spent up to now is 4.9 secs Computing kpt #: 17 total cpu time spent up to now is 5.0 secs Computing kpt #: 18 total cpu time spent up to now is 5.1 secs Computing kpt #: 19 total cpu time spent up to now is 5.3 secs Computing kpt #: 20 total cpu time spent up to now is 5.4 secs Computing kpt #: 21 total cpu time spent up to now is 5.6 secs Computing kpt #: 22 total cpu time spent up to now is 5.7 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.4 secs Computing kpt #: 28 total cpu time spent up to now is 6.5 secs Computing kpt #: 29 total cpu time spent up to now is 6.7 secs Computing kpt #: 30 total cpu time spent up to now is 6.8 secs Computing kpt #: 31 total cpu time spent up to now is 7.0 secs Computing kpt #: 32 total cpu time spent up to now is 7.1 secs Computing kpt #: 33 total cpu time spent up to now is 7.3 secs Computing kpt #: 34 total cpu time spent up to now is 7.5 secs Computing kpt #: 35 total cpu time spent up to now is 7.7 secs Computing kpt #: 36 total cpu time spent up to now is 7.9 secs Computing kpt #: 37 total cpu time spent up to now is 8.1 secs Computing kpt #: 38 total cpu time spent up to now is 8.3 secs Computing kpt #: 39 total cpu time spent up to now is 8.5 secs Computing kpt #: 40 total cpu time spent up to now is 8.7 secs Computing kpt #: 41 total cpu time spent up to now is 8.8 secs Computing kpt #: 42 total cpu time spent up to now is 9.0 secs Computing kpt #: 43 total cpu time spent up to now is 9.2 secs Computing kpt #: 44 total cpu time spent up to now is 9.4 secs Computing kpt #: 45 total cpu time spent up to now is 9.5 secs Computing kpt #: 46 total cpu time spent up to now is 9.7 secs Computing kpt #: 47 total cpu time spent up to now is 9.9 secs Computing kpt #: 48 total cpu time spent up to now is 10.1 secs Computing kpt #: 49 total cpu time spent up to now is 10.3 secs Computing kpt #: 50 total cpu time spent up to now is 10.5 secs Computing kpt #: 51 total cpu time spent up to now is 10.7 secs Computing kpt #: 52 total cpu time spent up to now is 10.9 secs Computing kpt #: 53 total cpu time spent up to now is 11.0 secs Computing kpt #: 54 total cpu time spent up to now is 11.2 secs Computing kpt #: 55 total cpu time spent up to now is 11.4 secs Computing kpt #: 56 total cpu time spent up to now is 11.6 secs Computing kpt #: 57 total cpu time spent up to now is 11.7 secs Computing kpt #: 58 total cpu time spent up to now is 11.9 secs Computing kpt #: 59 total cpu time spent up to now is 12.1 secs Computing kpt #: 60 total cpu time spent up to now is 12.3 secs Computing kpt #: 61 total cpu time spent up to now is 12.4 secs Computing kpt #: 62 total cpu time spent up to now is 12.6 secs Computing kpt #: 63 total cpu time spent up to now is 12.8 secs Computing kpt #: 64 total cpu time spent up to now is 12.9 secs Computing kpt #: 65 total cpu time spent up to now is 13.1 secs Computing kpt #: 66 total cpu time spent up to now is 13.3 secs Computing kpt #: 67 total cpu time spent up to now is 13.4 secs Computing kpt #: 68 total cpu time spent up to now is 13.5 secs Computing kpt #: 69 total cpu time spent up to now is 13.7 secs Computing kpt #: 70 total cpu time spent up to now is 13.8 secs Computing kpt #: 71 total cpu time spent up to now is 14.0 secs Computing kpt #: 72 total cpu time spent up to now is 14.1 secs Computing kpt #: 73 total cpu time spent up to now is 14.2 secs Computing kpt #: 74 total cpu time spent up to now is 14.4 secs Computing kpt #: 75 total cpu time spent up to now is 14.5 secs Computing kpt #: 76 total cpu time spent up to now is 14.6 secs Computing kpt #: 77 total cpu time spent up to now is 14.8 secs Computing kpt #: 78 total cpu time spent up to now is 14.9 secs Computing kpt #: 79 total cpu time spent up to now is 15.1 secs Computing kpt #: 80 total cpu time spent up to now is 15.2 secs Computing kpt #: 81 total cpu time spent up to now is 15.3 secs Computing kpt #: 82 total cpu time spent up to now is 15.5 secs Computing kpt #: 83 total cpu time spent up to now is 15.6 secs Computing kpt #: 84 total cpu time spent up to now is 15.8 secs Computing kpt #: 85 total cpu time spent up to now is 15.9 secs Computing kpt #: 86 total cpu time spent up to now is 16.1 secs Computing kpt #: 87 total cpu time spent up to now is 16.2 secs Computing kpt #: 88 total cpu time spent up to now is 16.3 secs Computing kpt #: 89 total cpu time spent up to now is 16.5 secs Computing kpt #: 90 total cpu time spent up to now is 16.6 secs Computing kpt #: 91 total cpu time spent up to now is 16.8 secs Computing kpt #: 92 total cpu time spent up to now is 16.9 secs Computing kpt #: 93 total cpu time spent up to now is 17.0 secs Computing kpt #: 94 total cpu time spent up to now is 17.2 secs Computing kpt #: 95 total cpu time spent up to now is 17.3 secs Computing kpt #: 96 total cpu time spent up to now is 17.4 secs Computing kpt #: 97 total cpu time spent up to now is 17.6 secs Computing kpt #: 98 total cpu time spent up to now is 17.7 secs Computing kpt #: 99 total cpu time spent up to now is 17.9 secs Computing kpt #: 100 total cpu time spent up to now is 18.0 secs Computing kpt #: 101 total cpu time spent up to now is 18.2 secs Computing kpt #: 102 total cpu time spent up to now is 18.3 secs Computing kpt #: 103 total cpu time spent up to now is 18.5 secs Computing kpt #: 104 total cpu time spent up to now is 18.7 secs Computing kpt #: 105 total cpu time spent up to now is 18.9 secs Computing kpt #: 106 total cpu time spent up to now is 19.1 secs Computing kpt #: 107 total cpu time spent up to now is 19.2 secs Computing kpt #: 108 total cpu time spent up to now is 19.4 secs Computing kpt #: 109 total cpu time spent up to now is 19.6 secs Computing kpt #: 110 total cpu time spent up to now is 19.8 secs Computing kpt #: 111 total cpu time spent up to now is 20.0 secs Computing kpt #: 112 total cpu time spent up to now is 20.2 secs Computing kpt #: 113 total cpu time spent up to now is 20.4 secs Computing kpt #: 114 total cpu time spent up to now is 20.6 secs Computing kpt #: 115 total cpu time spent up to now is 20.8 secs Computing kpt #: 116 total cpu time spent up to now is 21.1 secs Computing kpt #: 117 total cpu time spent up to now is 21.4 secs Computing kpt #: 118 total cpu time spent up to now is 21.7 secs Computing kpt #: 119 total cpu time spent up to now is 22.0 secs Computing kpt #: 120 total cpu time spent up to now is 22.2 secs Computing kpt #: 121 total cpu time spent up to now is 22.4 secs Computing kpt #: 122 total cpu time spent up to now is 22.7 secs Computing kpt #: 123 total cpu time spent up to now is 22.9 secs Computing kpt #: 124 total cpu time spent up to now is 23.0 secs Computing kpt #: 125 total cpu time spent up to now is 23.2 secs Computing kpt #: 126 total cpu time spent up to now is 23.4 secs Computing kpt #: 127 total cpu time spent up to now is 23.6 secs Computing kpt #: 128 total cpu time spent up to now is 23.7 secs Computing kpt #: 129 total cpu time spent up to now is 23.9 secs Computing kpt #: 130 total cpu time spent up to now is 24.0 secs Computing kpt #: 131 total cpu time spent up to now is 24.2 secs Computing kpt #: 132 total cpu time spent up to now is 24.4 secs Computing kpt #: 133 total cpu time spent up to now is 24.6 secs Computing kpt #: 134 total cpu time spent up to now is 24.7 secs Computing kpt #: 135 total cpu time spent up to now is 24.9 secs Computing kpt #: 136 total cpu time spent up to now is 25.1 secs Computing kpt #: 137 total cpu time spent up to now is 25.2 secs Computing kpt #: 138 total cpu time spent up to now is 25.3 secs Computing kpt #: 139 total cpu time spent up to now is 25.5 secs Computing kpt #: 140 total cpu time spent up to now is 25.6 secs Computing kpt #: 141 total cpu time spent up to now is 25.7 secs Computing kpt #: 142 total cpu time spent up to now is 25.9 secs Computing kpt #: 143 total cpu time spent up to now is 26.0 secs Computing kpt #: 144 total cpu time spent up to now is 26.2 secs Computing kpt #: 145 total cpu time spent up to now is 26.4 secs Computing kpt #: 146 total cpu time spent up to now is 26.5 secs Computing kpt #: 147 total cpu time spent up to now is 26.7 secs Computing kpt #: 148 total cpu time spent up to now is 26.8 secs Computing kpt #: 149 total cpu time spent up to now is 27.0 secs Computing kpt #: 150 total cpu time spent up to now is 27.1 secs Computing kpt #: 151 total cpu time spent up to now is 27.3 secs Computing kpt #: 152 total cpu time spent up to now is 27.5 secs Computing kpt #: 153 total cpu time spent up to now is 27.6 secs Computing kpt #: 154 total cpu time spent up to now is 27.8 secs Computing kpt #: 155 total cpu time spent up to now is 28.0 secs Computing kpt #: 156 total cpu time spent up to now is 28.1 secs Computing kpt #: 157 total cpu time spent up to now is 28.2 secs Computing kpt #: 158 total cpu time spent up to now is 28.4 secs Computing kpt #: 159 total cpu time spent up to now is 28.5 secs Computing kpt #: 160 total cpu time spent up to now is 28.7 secs Computing kpt #: 161 total cpu time spent up to now is 28.8 secs Computing kpt #: 162 total cpu time spent up to now is 29.0 secs Computing kpt #: 163 total cpu time spent up to now is 29.1 secs Computing kpt #: 164 total cpu time spent up to now is 29.3 secs Computing kpt #: 165 total cpu time spent up to now is 29.4 secs Computing kpt #: 166 total cpu time spent up to now is 29.5 secs Computing kpt #: 167 total cpu time spent up to now is 29.7 secs Computing kpt #: 168 total cpu time spent up to now is 29.8 secs Computing kpt #: 169 total cpu time spent up to now is 30.0 secs Computing kpt #: 170 total cpu time spent up to now is 30.1 secs Computing kpt #: 171 total cpu time spent up to now is 30.3 secs Computing kpt #: 172 total cpu time spent up to now is 30.4 secs Computing kpt #: 173 total cpu time spent up to now is 30.5 secs Computing kpt #: 174 total cpu time spent up to now is 30.7 secs Computing kpt #: 175 total cpu time spent up to now is 30.8 secs Computing kpt #: 176 total cpu time spent up to now is 31.0 secs Computing kpt #: 177 total cpu time spent up to now is 31.1 secs Computing kpt #: 178 total cpu time spent up to now is 31.3 secs Computing kpt #: 179 total cpu time spent up to now is 31.4 secs Computing kpt #: 180 total cpu time spent up to now is 31.5 secs Computing kpt #: 181 total cpu time spent up to now is 31.7 secs Computing kpt #: 182 total cpu time spent up to now is 31.8 secs Computing kpt #: 183 total cpu time spent up to now is 32.0 secs Computing kpt #: 184 total cpu time spent up to now is 32.2 secs Computing kpt #: 185 total cpu time spent up to now is 32.3 secs Computing kpt #: 186 total cpu time spent up to now is 32.5 secs Computing kpt #: 187 total cpu time spent up to now is 32.7 secs Computing kpt #: 188 total cpu time spent up to now is 32.9 secs Computing kpt #: 189 total cpu time spent up to now is 33.0 secs Computing kpt #: 190 total cpu time spent up to now is 33.2 secs Computing kpt #: 191 total cpu time spent up to now is 33.3 secs Computing kpt #: 192 total cpu time spent up to now is 33.4 secs Computing kpt #: 193 total cpu time spent up to now is 33.6 secs Computing kpt #: 194 total cpu time spent up to now is 33.7 secs Computing kpt #: 195 total cpu time spent up to now is 33.9 secs Computing kpt #: 196 total cpu time spent up to now is 34.0 secs Computing kpt #: 197 total cpu time spent up to now is 34.2 secs Computing kpt #: 198 total cpu time spent up to now is 34.3 secs Computing kpt #: 199 total cpu time spent up to now is 34.4 secs Computing kpt #: 200 total cpu time spent up to now is 34.6 secs Computing kpt #: 201 total cpu time spent up to now is 34.7 secs Computing kpt #: 202 total cpu time spent up to now is 35.2 secs Computing kpt #: 203 total cpu time spent up to now is 35.3 secs Computing kpt #: 204 total cpu time spent up to now is 35.5 secs Computing kpt #: 205 total cpu time spent up to now is 35.6 secs Computing kpt #: 206 total cpu time spent up to now is 35.8 secs Computing kpt #: 207 total cpu time spent up to now is 35.9 secs Computing kpt #: 208 total cpu time spent up to now is 36.1 secs Computing kpt #: 209 total cpu time spent up to now is 36.2 secs Computing kpt #: 210 total cpu time spent up to now is 36.4 secs Computing kpt #: 211 total cpu time spent up to now is 36.5 secs Computing kpt #: 212 total cpu time spent up to now is 36.7 secs Computing kpt #: 213 total cpu time spent up to now is 36.8 secs Computing kpt #: 214 total cpu time spent up to now is 37.0 secs Computing kpt #: 215 total cpu time spent up to now is 37.1 secs Computing kpt #: 216 total cpu time spent up to now is 37.3 secs Computing kpt #: 217 total cpu time spent up to now is 37.4 secs Computing kpt #: 218 total cpu time spent up to now is 37.6 secs Computing kpt #: 219 total cpu time spent up to now is 37.7 secs Computing kpt #: 220 total cpu time spent up to now is 37.9 secs Computing kpt #: 221 total cpu time spent up to now is 38.0 secs Computing kpt #: 222 total cpu time spent up to now is 38.1 secs Computing kpt #: 223 total cpu time spent up to now is 38.3 secs Computing kpt #: 224 total cpu time spent up to now is 38.4 secs Computing kpt #: 225 total cpu time spent up to now is 38.5 secs Computing kpt #: 226 total cpu time spent up to now is 38.7 secs Computing kpt #: 227 total cpu time spent up to now is 38.8 secs Computing kpt #: 228 total cpu time spent up to now is 38.9 secs Computing kpt #: 229 total cpu time spent up to now is 39.1 secs Computing kpt #: 230 total cpu time spent up to now is 39.2 secs Computing kpt #: 231 total cpu time spent up to now is 39.3 secs Computing kpt #: 232 total cpu time spent up to now is 39.5 secs Computing kpt #: 233 total cpu time spent up to now is 39.6 secs Computing kpt #: 234 total cpu time spent up to now is 39.8 secs Computing kpt #: 235 total cpu time spent up to now is 39.9 secs Computing kpt #: 236 total cpu time spent up to now is 40.1 secs Computing kpt #: 237 total cpu time spent up to now is 40.3 secs Computing kpt #: 238 total cpu time spent up to now is 40.4 secs Computing kpt #: 239 total cpu time spent up to now is 40.6 secs Computing kpt #: 240 total cpu time spent up to now is 40.7 secs Computing kpt #: 241 total cpu time spent up to now is 40.9 secs Computing kpt #: 242 total cpu time spent up to now is 41.0 secs Computing kpt #: 243 total cpu time spent up to now is 41.2 secs Computing kpt #: 244 total cpu time spent up to now is 41.3 secs Computing kpt #: 245 total cpu time spent up to now is 41.4 secs Computing kpt #: 246 total cpu time spent up to now is 41.6 secs Computing kpt #: 247 total cpu time spent up to now is 41.7 secs Computing kpt #: 248 total cpu time spent up to now is 41.9 secs Computing kpt #: 249 total cpu time spent up to now is 42.0 secs Computing kpt #: 250 total cpu time spent up to now is 42.2 secs Computing kpt #: 251 total cpu time spent up to now is 42.3 secs Computing kpt #: 252 total cpu time spent up to now is 42.4 secs Computing kpt #: 253 total cpu time spent up to now is 42.6 secs Computing kpt #: 254 total cpu time spent up to now is 42.8 secs Computing kpt #: 255 total cpu time spent up to now is 43.0 secs Computing kpt #: 256 total cpu time spent up to now is 43.2 secs Computing kpt #: 257 total cpu time spent up to now is 43.4 secs Computing kpt #: 258 total cpu time spent up to now is 43.6 secs Computing kpt #: 259 total cpu time spent up to now is 43.7 secs Computing kpt #: 260 total cpu time spent up to now is 43.9 secs Computing kpt #: 261 total cpu time spent up to now is 44.1 secs Computing kpt #: 262 total cpu time spent up to now is 44.2 secs Computing kpt #: 263 total cpu time spent up to now is 44.4 secs Computing kpt #: 264 total cpu time spent up to now is 44.6 secs Computing kpt #: 265 total cpu time spent up to now is 44.8 secs Computing kpt #: 266 total cpu time spent up to now is 44.9 secs Computing kpt #: 267 total cpu time spent up to now is 45.1 secs Computing kpt #: 268 total cpu time spent up to now is 45.2 secs Computing kpt #: 269 total cpu time spent up to now is 45.4 secs Computing kpt #: 270 total cpu time spent up to now is 45.5 secs Computing kpt #: 271 total cpu time spent up to now is 45.7 secs Computing kpt #: 272 total cpu time spent up to now is 45.8 secs Computing kpt #: 273 total cpu time spent up to now is 45.9 secs Computing kpt #: 274 total cpu time spent up to now is 46.1 secs Computing kpt #: 275 total cpu time spent up to now is 46.2 secs Computing kpt #: 276 total cpu time spent up to now is 46.4 secs Computing kpt #: 277 total cpu time spent up to now is 46.6 secs Computing kpt #: 278 total cpu time spent up to now is 46.7 secs Computing kpt #: 279 total cpu time spent up to now is 46.9 secs Computing kpt #: 280 total cpu time spent up to now is 47.1 secs Computing kpt #: 281 total cpu time spent up to now is 47.3 secs Computing kpt #: 282 total cpu time spent up to now is 47.5 secs Computing kpt #: 283 total cpu time spent up to now is 47.6 secs Computing kpt #: 284 total cpu time spent up to now is 47.8 secs Computing kpt #: 285 total cpu time spent up to now is 47.9 secs Computing kpt #: 286 total cpu time spent up to now is 48.0 secs Computing kpt #: 287 total cpu time spent up to now is 48.2 secs Computing kpt #: 288 total cpu time spent up to now is 48.4 secs Computing kpt #: 289 total cpu time spent up to now is 48.5 secs Computing kpt #: 290 total cpu time spent up to now is 48.7 secs Computing kpt #: 291 total cpu time spent up to now is 48.8 secs Computing kpt #: 292 total cpu time spent up to now is 49.0 secs Computing kpt #: 293 total cpu time spent up to now is 49.1 secs Computing kpt #: 294 total cpu time spent up to now is 49.2 secs Computing kpt #: 295 total cpu time spent up to now is 49.4 secs Computing kpt #: 296 total cpu time spent up to now is 49.5 secs Computing kpt #: 297 total cpu time spent up to now is 49.7 secs Computing kpt #: 298 total cpu time spent up to now is 49.8 secs Computing kpt #: 299 total cpu time spent up to now is 50.0 secs Computing kpt #: 300 total cpu time spent up to now is 50.1 secs Computing kpt #: 301 total cpu time spent up to now is 50.3 secs Computing kpt #: 302 total cpu time spent up to now is 50.4 secs Computing kpt #: 303 total cpu time spent up to now is 50.5 secs Computing kpt #: 304 total cpu time spent up to now is 50.7 secs Computing kpt #: 305 total cpu time spent up to now is 50.9 secs Computing kpt #: 306 total cpu time spent up to now is 51.0 secs ethr = 4.55E-08, avg # of iterations = 20.2 total cpu time spent up to now is 51.0 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -27.4880 -27.4880 -10.2244 -10.2244 -9.0714 -9.0714 -9.0714 -9.0714 -0.7062 -0.7062 -0.7062 -0.7062 -0.0356 -0.0356 -0.0356 -0.0356 0.0545 0.0545 2.4517 2.4517 9.6122 9.6122 9.6122 9.6122 11.9658 11.9658 12.4159 12.4159 12.4159 12.4159 k = 0.0000 0.0125-0.0000 ( 1847 PWs) bands (ev): -27.4879 -27.4879 -10.2245 -10.2245 -9.0717 -9.0717 -9.0714 -9.0714 -0.7062 -0.7062 -0.7062 -0.7062 -0.0356 -0.0356 -0.0355 -0.0355 0.0544 0.0544 2.4535 2.4535 9.6097 9.6097 9.6127 9.6127 11.9608 11.9608 12.4075 12.4075 12.4083 12.4083 k = 0.0000 0.0250-0.0000 ( 1847 PWs) bands (ev): -27.4879 -27.4879 -10.2248 -10.2248 -9.0724 -9.0724 -9.0713 -9.0713 -0.7062 -0.7062 -0.7058 -0.7058 -0.0355 -0.0355 -0.0352 -0.0352 0.0543 0.0543 2.4590 2.4590 9.6021 9.6021 9.6142 9.6142 11.9459 11.9459 12.3831 12.3831 12.3861 12.3861 k = 0.0000 0.0375-0.0000 ( 1847 PWs) bands (ev): -27.4878 -27.4878 -10.2253 -10.2253 -9.0737 -9.0737 -9.0712 -9.0712 -0.7061 -0.7061 -0.7053 -0.7053 -0.0354 -0.0354 -0.0347 -0.0347 0.0542 0.0542 2.4682 2.4682 9.5891 9.5891 9.6168 9.6168 11.9222 11.9222 12.3449 12.3449 12.3513 12.3513 k = 0.0000 0.0500-0.0000 ( 1847 PWs) bands (ev): -27.4877 -27.4877 -10.2259 -10.2259 -9.0754 -9.0754 -9.0710 -9.0710 -0.7060 -0.7060 -0.7046 -0.7046 -0.0353 -0.0353 -0.0339 -0.0339 0.0540 0.0540 2.4811 2.4811 9.5702 9.5702 9.6204 9.6204 11.8910 11.8910 12.2957 12.2957 12.3067 12.3067 k = 0.0000 0.0625-0.0000 ( 1847 PWs) bands (ev): -27.4875 -27.4875 -10.2267 -10.2267 -9.0777 -9.0777 -9.0707 -9.0707 -0.7058 -0.7058 -0.7036 -0.7036 -0.0351 -0.0351 -0.0329 -0.0329 0.0538 0.0538 2.4976 2.4976 9.5448 9.5448 9.6251 9.6251 11.8538 11.8538 12.2382 12.2382 12.2554 12.2554 k = 0.0000 0.0750-0.0000 ( 1851 PWs) bands (ev): -27.4873 -27.4873 -10.2277 -10.2277 -9.0803 -9.0803 -9.0704 -9.0704 -0.7056 -0.7056 -0.7025 -0.7025 -0.0349 -0.0349 -0.0317 -0.0317 0.0535 0.0535 2.5177 2.5177 9.5122 9.5122 9.6307 9.6307 11.8122 11.8123 12.1747 12.1747 12.2006 12.2006 k = 0.0000 0.0875-0.0000 ( 1851 PWs) bands (ev): -27.4871 -27.4871 -10.2288 -10.2288 -9.0834 -9.0834 -9.0701 -9.0701 -0.7054 -0.7054 -0.7012 -0.7012 -0.0346 -0.0346 -0.0303 -0.0303 0.0531 0.0531 2.5414 2.5414 9.4715 9.4715 9.6373 9.6373 11.7676 11.7676 12.1070 12.1070 12.1454 12.1454 k = 0.0000 0.1000-0.0000 ( 1847 PWs) bands (ev): -27.4868 -27.4868 -10.2301 -10.2301 -9.0869 -9.0869 -9.0697 -9.0697 -0.7052 -0.7052 -0.6997 -0.6997 -0.0343 -0.0343 -0.0287 -0.0287 0.0528 0.0528 2.5687 2.5687 9.4222 9.4222 9.6448 9.6448 11.7207 11.7207 12.0365 12.0365 12.0930 12.0930 k = 0.0000 0.1125-0.0000 ( 1855 PWs) bands (ev): -27.4865 -27.4865 -10.2316 -10.2316 -9.0908 -9.0908 -9.0692 -9.0692 -0.7049 -0.7049 -0.6981 -0.6981 -0.0340 -0.0340 -0.0269 -0.0269 0.0523 0.0523 2.5996 2.5996 9.3636 9.3636 9.6533 9.6533 11.6721 11.6721 11.9644 11.9644 12.0463 12.0463 k = 0.0000 0.1250-0.0000 ( 1847 PWs) bands (ev): -27.4862 -27.4862 -10.2332 -10.2332 -9.0951 -9.0951 -9.0688 -9.0688 -0.7046 -0.7046 -0.6964 -0.6964 -0.0337 -0.0337 -0.0249 -0.0249 0.0519 0.0519 2.6340 2.6340 9.2953 9.2953 9.6626 9.6626 11.6215 11.6215 11.8914 11.8914 12.0083 12.0083 k = 0.0000 0.1375-0.0000 ( 1847 PWs) bands (ev): -27.4858 -27.4858 -10.2350 -10.2350 -9.0997 -9.0997 -9.0682 -9.0682 -0.7043 -0.7043 -0.6945 -0.6945 -0.0333 -0.0333 -0.0227 -0.0227 0.0514 0.0514 2.6719 2.6719 9.2173 9.2173 9.6728 9.6728 11.5687 11.5687 11.8182 11.8182 11.9811 11.9811 k = 0.0000 0.1500-0.0000 ( 1847 PWs) bands (ev): -27.4855 -27.4855 -10.2369 -10.2369 -9.1045 -9.1045 -9.0677 -9.0677 -0.7039 -0.7039 -0.6925 -0.6925 -0.0329 -0.0329 -0.0204 -0.0204 0.0509 0.0509 2.7132 2.7132 9.1297 9.1297 9.6838 9.6838 11.5137 11.5137 11.7452 11.7452 11.9665 11.9665 k = 0.0000 0.1625-0.0000 ( 1847 PWs) bands (ev): -27.4851 -27.4851 -10.2390 -10.2390 -9.1096 -9.1096 -9.0671 -9.0671 -0.7036 -0.7036 -0.6905 -0.6905 -0.0325 -0.0325 -0.0179 -0.0179 0.0504 0.0504 2.7579 2.7579 9.0329 9.0329 9.6956 9.6956 11.4567 11.4567 11.6730 11.6730 11.9651 11.9651 k = 0.0000 0.1750-0.0000 ( 1839 PWs) bands (ev): -27.4847 -27.4847 -10.2412 -10.2412 -9.1149 -9.1149 -9.0665 -9.0665 -0.7032 -0.7032 -0.6883 -0.6883 -0.0320 -0.0320 -0.0151 -0.0151 0.0499 0.0499 2.8060 2.8060 8.9278 8.9278 9.7081 9.7081 11.3982 11.3982 11.6018 11.6018 11.9769 11.9769 k = 0.0000 0.1875-0.0000 ( 1851 PWs) bands (ev): -27.4842 -27.4842 -10.2435 -10.2435 -9.1204 -9.1204 -9.0658 -9.0658 -0.7028 -0.7028 -0.6861 -0.6861 -0.0316 -0.0316 -0.0123 -0.0123 0.0493 0.0493 2.8574 2.8574 8.8150 8.8150 9.7213 9.7213 11.3388 11.3388 11.5318 11.5318 12.0015 12.0015 k = 0.0000 0.2000-0.0000 ( 1851 PWs) bands (ev): -27.4838 -27.4838 -10.2459 -10.2459 -9.1260 -9.1260 -9.0651 -9.0651 -0.7024 -0.7024 -0.6839 -0.6839 -0.0312 -0.0312 -0.0094 -0.0094 0.0487 0.0487 2.9120 2.9120 8.6954 8.6954 9.7351 9.7351 11.2791 11.2791 11.4634 11.4634 12.0380 12.0380 k = 0.0000 0.2125-0.0000 ( 1851 PWs) bands (ev): -27.4833 -27.4833 -10.2483 -10.2483 -9.1317 -9.1317 -9.0644 -9.0644 -0.7020 -0.7020 -0.6817 -0.6817 -0.0307 -0.0307 -0.0063 -0.0063 0.0482 0.0482 2.9699 2.9699 8.5701 8.5701 9.7494 9.7494 11.2199 11.2199 11.3967 11.3967 12.0856 12.0856 k = 0.0000 0.2250-0.0000 ( 1851 PWs) bands (ev): -27.4829 -27.4829 -10.2509 -10.2509 -9.1375 -9.1375 -9.0637 -9.0637 -0.7015 -0.7015 -0.6795 -0.6795 -0.0303 -0.0303 -0.0031 -0.0031 0.0476 0.0476 3.0308 3.0308 8.4399 8.4399 9.7641 9.7641 11.1614 11.1614 11.3319 11.3319 12.1437 12.1437 k = 0.0000 0.2375-0.0000 ( 1843 PWs) bands (ev): -27.4824 -27.4824 -10.2535 -10.2535 -9.1433 -9.1433 -9.0630 -9.0630 -0.7011 -0.7011 -0.6773 -0.6773 -0.0298 -0.0298 0.0002 0.0002 0.0470 0.0470 3.0949 3.0949 8.3058 8.3058 9.7793 9.7793 11.1042 11.1042 11.2691 11.2691 12.2112 12.2112 k = 0.0000 0.2500-0.0000 ( 1835 PWs) bands (ev): -27.4819 -27.4819 -10.2562 -10.2562 -9.1491 -9.1491 -9.0623 -9.0623 -0.7006 -0.7006 -0.6751 -0.6751 -0.0293 -0.0293 0.0035 0.0035 0.0465 0.0465 3.1619 3.1619 8.1685 8.1685 9.7948 9.7948 11.0485 11.0485 11.2085 11.2085 12.2876 12.2876 k = 0.0000 0.2625-0.0000 ( 1847 PWs) bands (ev): -27.4814 -27.4814 -10.2589 -10.2589 -9.1548 -9.1548 -9.0616 -9.0616 -0.7002 -0.7002 -0.6731 -0.6731 -0.0289 -0.0289 0.0068 0.0068 0.0459 0.0459 3.2319 3.2319 8.0287 8.0287 9.8105 9.8105 10.9945 10.9945 11.1502 11.1502 12.3722 12.3723 k = 0.0000 0.2750-0.0000 ( 1847 PWs) bands (ev): -27.4810 -27.4810 -10.2616 -10.2616 -9.1604 -9.1604 -9.0609 -9.0609 -0.6998 -0.6998 -0.6710 -0.6710 -0.0285 -0.0285 0.0102 0.0102 0.0454 0.0454 3.3047 3.3047 7.8873 7.8873 9.8263 9.8263 10.9425 10.9425 11.0944 11.0944 12.4644 12.4644 k = 0.0000 0.2875-0.0000 ( 1839 PWs) bands (ev): -27.4805 -27.4805 -10.2643 -10.2643 -9.1659 -9.1659 -9.0602 -9.0602 -0.6994 -0.6994 -0.6690 -0.6690 -0.0281 -0.0281 0.0136 0.0136 0.0449 0.0449 3.3802 3.3802 7.7447 7.7447 9.8422 9.8422 10.8927 10.8927 11.0410 11.0410 12.5636 12.5636 k = 0.0000 0.3000-0.0000 ( 1847 PWs) bands (ev): -27.4800 -27.4800 -10.2670 -10.2670 -9.1712 -9.1712 -9.0595 -9.0595 -0.6990 -0.6990 -0.6671 -0.6671 -0.0277 -0.0277 0.0170 0.0170 0.0444 0.0444 3.4583 3.4583 7.6016 7.6016 9.8580 9.8580 10.8451 10.8451 10.9903 10.9903 12.6693 12.6693 k = 0.0000 0.3125-0.0000 ( 1851 PWs) bands (ev): -27.4796 -27.4796 -10.2696 -10.2696 -9.1764 -9.1764 -9.0588 -9.0588 -0.6986 -0.6986 -0.6653 -0.6653 -0.0273 -0.0273 0.0203 0.0203 0.0440 0.0440 3.5389 3.5389 7.4584 7.4584 9.8736 9.8736 10.7999 10.7999 10.9423 10.9423 12.7809 12.7809 k = 0.0000 0.3250-0.0000 ( 1847 PWs) bands (ev): -27.4792 -27.4792 -10.2722 -10.2722 -9.1813 -9.1813 -9.0582 -9.0582 -0.6982 -0.6982 -0.6635 -0.6635 -0.0270 -0.0270 0.0235 0.0235 0.0436 0.0436 3.6219 3.6219 7.3158 7.3158 9.8889 9.8889 10.7573 10.7573 10.8970 10.8970 12.8979 12.8979 k = 0.0000 0.3375-0.0000 ( 1847 PWs) bands (ev): -27.4787 -27.4787 -10.2747 -10.2747 -9.1860 -9.1860 -9.0575 -9.0575 -0.6978 -0.6978 -0.6619 -0.6619 -0.0267 -0.0267 0.0267 0.0267 0.0432 0.0432 3.7070 3.7070 7.1741 7.1741 9.9039 9.9039 10.7172 10.7172 10.8546 10.8546 13.0198 13.0198 k = 0.0000 0.3500-0.0000 ( 1851 PWs) bands (ev): -27.4784 -27.4784 -10.2771 -10.2771 -9.1905 -9.1905 -9.0569 -9.0569 -0.6975 -0.6975 -0.6604 -0.6604 -0.0264 -0.0264 0.0297 0.0297 0.0428 0.0428 3.7940 3.7940 7.0339 7.0339 9.9183 9.9183 10.6798 10.6798 10.8150 10.8150 13.1460 13.1460 k = 0.0000 0.3625-0.0000 ( 1851 PWs) bands (ev): -27.4780 -27.4780 -10.2794 -10.2794 -9.1947 -9.1947 -9.0564 -9.0564 -0.6972 -0.6972 -0.6590 -0.6590 -0.0261 -0.0261 0.0326 0.0326 0.0425 0.0425 3.8827 3.8827 6.8956 6.8956 9.9321 9.9321 10.6452 10.6452 10.7785 10.7785 13.2758 13.2758 k = 0.0000 0.3750-0.0000 ( 1851 PWs) bands (ev): -27.4776 -27.4776 -10.2816 -10.2816 -9.1985 -9.1985 -9.0559 -9.0559 -0.6968 -0.6968 -0.6577 -0.6577 -0.0259 -0.0259 0.0353 0.0353 0.0422 0.0422 3.9726 3.9726 6.7599 6.7599 9.9452 9.9452 10.6134 10.6134 10.7449 10.7449 13.4084 13.4084 k = 0.0000 0.3875-0.0000 ( 1844 PWs) bands (ev): -27.4773 -27.4773 -10.2836 -10.2836 -9.2021 -9.2021 -9.0554 -9.0554 -0.6965 -0.6965 -0.6565 -0.6565 -0.0257 -0.0257 0.0378 0.0378 0.0420 0.0420 4.0634 4.0634 6.6272 6.6272 9.9575 9.9575 10.5845 10.5845 10.7145 10.7145 13.5429 13.5430 k = 0.0000 0.4000-0.0000 ( 1852 PWs) bands (ev): -27.4770 -27.4770 -10.2855 -10.2855 -9.2053 -9.2053 -9.0549 -9.0549 -0.6963 -0.6963 -0.6554 -0.6554 -0.0255 -0.0255 0.0401 0.0401 0.0417 0.0417 4.1543 4.1543 6.4985 6.4985 9.9688 9.9688 10.5585 10.5585 10.6871 10.6871 13.5417 13.5417 k = 0.0000 0.4125-0.0000 ( 1844 PWs) bands (ev): -27.4767 -27.4767 -10.2871 -10.2871 -9.2082 -9.2082 -9.0545 -9.0545 -0.6961 -0.6961 -0.6545 -0.6545 -0.0253 -0.0253 0.0415 0.0415 0.0423 0.0423 4.2445 4.2445 6.3747 6.3747 9.9790 9.9790 10.5354 10.5354 10.6628 10.6628 13.5429 13.5429 k = 0.0000 0.4250-0.0000 ( 1852 PWs) bands (ev): -27.4765 -27.4765 -10.2886 -10.2886 -9.2107 -9.2107 -9.0542 -9.0542 -0.6959 -0.6959 -0.6537 -0.6537 -0.0252 -0.0252 0.0413 0.0413 0.0441 0.0441 4.3328 4.3328 6.2571 6.2571 9.9881 9.9881 10.5154 10.5154 10.6417 10.6417 13.5439 13.5439 k = 0.0000 0.4375-0.0000 ( 1852 PWs) bands (ev): -27.4763 -27.4763 -10.2899 -10.2899 -9.2128 -9.2128 -9.0539 -9.0539 -0.6957 -0.6957 -0.6530 -0.6530 -0.0251 -0.0251 0.0412 0.0412 0.0457 0.0457 4.4174 4.4174 6.1476 6.1476 9.9960 9.9960 10.4984 10.4984 10.6238 10.6238 13.5448 13.5448 k = 0.0000 0.4500-0.0000 ( 1844 PWs) bands (ev): -27.4761 -27.4761 -10.2909 -10.2909 -9.2146 -9.2146 -9.0536 -9.0536 -0.6955 -0.6955 -0.6524 -0.6524 -0.0250 -0.0250 0.0411 0.0411 0.0470 0.0470 4.4960 4.4960 6.0485 6.0485 10.0025 10.0025 10.4844 10.4844 10.6092 10.6092 13.5455 13.5455 k = 0.0000 0.4625-0.0000 ( 1848 PWs) bands (ev): -27.4760 -27.4760 -10.2918 -10.2918 -9.2160 -9.2160 -9.0534 -9.0534 -0.6954 -0.6954 -0.6520 -0.6520 -0.0249 -0.0249 0.0410 0.0410 0.0480 0.0480 4.5651 4.5651 5.9635 5.9635 10.0077 10.0077 10.4735 10.4735 10.5978 10.5978 13.5461 13.5461 k = 0.0000 0.4750-0.0000 ( 1848 PWs) bands (ev): -27.4759 -27.4759 -10.2924 -10.2924 -9.2169 -9.2169 -9.0533 -9.0533 -0.6953 -0.6953 -0.6517 -0.6517 -0.0248 -0.0248 0.0409 0.0409 0.0488 0.0488 4.6202 4.6202 5.8969 5.8969 10.0114 10.0114 10.4657 10.4657 10.5896 10.5896 13.5465 13.5465 k = 0.0000 0.4875-0.0000 ( 1840 PWs) bands (ev): -27.4759 -27.4759 -10.2927 -10.2927 -9.2175 -9.2175 -9.0532 -9.0532 -0.6953 -0.6953 -0.6515 -0.6515 -0.0248 -0.0248 0.0409 0.0409 0.0493 0.0493 4.6563 4.6563 5.8539 5.8539 10.0136 10.0136 10.4611 10.4611 10.5847 10.5847 13.5467 13.5467 k = 0.0000 0.5000-0.0000 ( 1840 PWs) bands (ev): -27.4759 -27.4759 -10.2929 -10.2929 -9.2177 -9.2177 -9.0532 -9.0532 -0.6953 -0.6953 -0.6514 -0.6514 -0.0248 -0.0248 0.0409 0.0409 0.0494 0.0494 4.6689 4.6689 5.8390 5.8390 10.0144 10.0144 10.4595 10.4595 10.5831 10.5831 13.5468 13.5468 k = 0.0000 0.5000-0.0000 ( 1840 PWs) bands (ev): -27.4759 -27.4759 -10.2929 -10.2929 -9.2177 -9.2177 -9.0532 -9.0532 -0.6953 -0.6953 -0.6514 -0.6514 -0.0248 -0.0248 0.0409 0.0409 0.0494 0.0494 4.6689 4.6689 5.8390 5.8390 10.0144 10.0144 10.4595 10.4595 10.5831 10.5831 13.5468 13.5468 k = 0.0125 0.5000-0.0000 ( 1840 PWs) bands (ev): -27.4758 -27.4758 -10.2929 -10.2929 -9.2178 -9.2178 -9.0533 -9.0533 -0.6953 -0.6953 -0.6514 -0.6514 -0.0248 -0.0248 0.0408 0.0408 0.0494 0.0494 4.6694 4.6694 5.8413 5.8413 10.0157 10.0157 10.4580 10.4580 10.5816 10.5816 13.5432 13.5432 k = 0.0250 0.5000-0.0000 ( 1848 PWs) bands (ev): -27.4758 -27.4758 -10.2930 -10.2930 -9.2178 -9.2178 -9.0538 -9.0538 -0.6952 -0.6952 -0.6516 -0.6516 -0.0247 -0.0247 0.0404 0.0404 0.0495 0.0495 4.6708 4.6708 5.8481 5.8481 10.0195 10.0195 10.4526 10.4526 10.5783 10.5783 13.5325 13.5325 k = 0.0375 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4757 -27.4757 -10.2933 -10.2933 -9.2180 -9.2180 -9.0546 -9.0546 -0.6951 -0.6951 -0.6518 -0.6518 -0.0246 -0.0246 0.0397 0.0397 0.0496 0.0496 4.6731 4.6731 5.8596 5.8596 10.0259 10.0259 10.4411 10.4411 10.5756 10.5756 13.5149 13.5149 k = 0.0500 0.5000-0.0000 ( 1858 PWs) bands (ev): -27.4756 -27.4756 -10.2936 -10.2936 -9.2182 -9.2182 -9.0556 -9.0556 -0.6950 -0.6950 -0.6522 -0.6522 -0.0245 -0.0245 0.0388 0.0388 0.0497 0.0497 4.6763 4.6763 5.8755 5.8755 10.0347 10.0347 10.4208 10.4208 10.5765 10.5765 13.4908 13.4908 k = 0.0625 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4754 -27.4754 -10.2941 -10.2941 -9.2185 -9.2185 -9.0570 -9.0570 -0.6948 -0.6948 -0.6526 -0.6526 -0.0243 -0.0243 0.0376 0.0376 0.0499 0.0499 4.6804 4.6804 5.8960 5.8960 10.0458 10.0458 10.3903 10.3903 10.5827 10.5827 13.4608 13.4608 k = 0.0750 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4752 -27.4752 -10.2946 -10.2946 -9.2188 -9.2188 -9.0585 -9.0585 -0.6946 -0.6946 -0.6530 -0.6530 -0.0241 -0.0241 0.0362 0.0362 0.0503 0.0503 4.6855 4.6855 5.9208 5.9208 10.0590 10.0590 10.3501 10.3501 10.5944 10.5944 13.4254 13.4254 k = 0.0875 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4750 -27.4750 -10.2952 -10.2952 -9.2193 -9.2193 -9.0603 -9.0603 -0.6944 -0.6944 -0.6536 -0.6536 -0.0239 -0.0239 0.0345 0.0345 0.0507 0.0507 4.6914 4.6914 5.9501 5.9501 10.0742 10.0742 10.3014 10.3014 10.6109 10.6109 13.3851 13.3851 k = 0.1000 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4748 -27.4748 -10.2959 -10.2959 -9.2198 -9.2198 -9.0624 -9.0624 -0.6942 -0.6942 -0.6543 -0.6543 -0.0237 -0.0237 0.0325 0.0325 0.0512 0.0512 4.6983 4.6983 5.9837 5.9837 10.0912 10.0912 10.2453 10.2453 10.6317 10.6317 13.3408 13.3408 k = 0.1125 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4745 -27.4745 -10.2968 -10.2968 -9.2204 -9.2204 -9.0645 -9.0645 -0.6940 -0.6940 -0.6550 -0.6550 -0.0234 -0.0234 0.0304 0.0304 0.0518 0.0518 4.7062 4.7062 6.0216 6.0216 10.1094 10.1094 10.1832 10.1832 10.6562 10.6562 13.2930 13.2930 k = 0.1250 0.5000-0.0000 ( 1846 PWs) bands (ev): -27.4742 -27.4742 -10.2977 -10.2977 -9.2212 -9.2212 -9.0669 -9.0669 -0.6938 -0.6938 -0.6558 -0.6558 -0.0231 -0.0231 0.0280 0.0280 0.0525 0.0525 4.7149 4.7149 6.0636 6.0636 10.1134 10.1134 10.1311 10.1311 10.6843 10.6843 13.2424 13.2424 k = 0.1375 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4738 -27.4738 -10.2986 -10.2986 -9.2220 -9.2220 -9.0693 -9.0693 -0.6936 -0.6936 -0.6567 -0.6567 -0.0229 -0.0229 0.0255 0.0255 0.0534 0.0534 4.7246 4.7246 6.1097 6.1097 10.0426 10.0426 10.1500 10.1500 10.7156 10.7156 13.1896 13.1896 k = 0.1500 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4735 -27.4735 -10.2997 -10.2997 -9.2230 -9.2230 -9.0718 -9.0718 -0.6934 -0.6934 -0.6577 -0.6577 -0.0226 -0.0226 0.0228 0.0228 0.0544 0.0544 4.7352 4.7352 6.1598 6.1598 9.9667 9.9667 10.1706 10.1706 10.7501 10.7501 13.1352 13.1352 k = 0.1625 0.5000-0.0000 ( 1856 PWs) bands (ev): -27.4731 -27.4731 -10.3009 -10.3009 -9.2242 -9.2242 -9.0743 -9.0743 -0.6933 -0.6933 -0.6587 -0.6587 -0.0223 -0.0223 0.0199 0.0199 0.0555 0.0555 4.7468 4.7468 6.2137 6.2137 9.8876 9.8876 10.1912 10.1912 10.7876 10.7876 13.0796 13.0796 k = 0.1750 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4727 -27.4727 -10.3021 -10.3021 -9.2255 -9.2255 -9.0768 -9.0768 -0.6932 -0.6932 -0.6598 -0.6598 -0.0221 -0.0221 0.0170 0.0170 0.0567 0.0567 4.7592 4.7592 6.2713 6.2713 9.8060 9.8060 10.2110 10.2110 10.8279 10.8279 13.0233 13.0233 k = 0.1875 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4723 -27.4723 -10.3034 -10.3034 -9.2270 -9.2270 -9.0792 -9.0792 -0.6932 -0.6932 -0.6609 -0.6609 -0.0219 -0.0219 0.0140 0.0140 0.0582 0.0582 4.7725 4.7725 6.3326 6.3326 9.7225 9.7225 10.2296 10.2296 10.8710 10.8710 12.9669 12.9669 k = 0.2000 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4719 -27.4719 -10.3048 -10.3048 -9.2286 -9.2286 -9.0816 -9.0816 -0.6932 -0.6932 -0.6620 -0.6620 -0.0218 -0.0218 0.0109 0.0109 0.0597 0.0597 4.7866 4.7866 6.3974 6.3974 9.6377 9.6377 10.2463 10.2463 10.9167 10.9167 12.9106 12.9106 k = 0.2125 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4714 -27.4714 -10.3062 -10.3062 -9.2304 -9.2304 -9.0839 -9.0839 -0.6933 -0.6933 -0.6632 -0.6632 -0.0217 -0.0217 0.0078 0.0078 0.0615 0.0615 4.8016 4.8016 6.4655 6.4655 9.5519 9.5519 10.2603 10.2603 10.9650 10.9650 12.8548 12.8548 k = 0.2250 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4710 -27.4710 -10.3077 -10.3077 -9.2324 -9.2324 -9.0861 -9.0861 -0.6934 -0.6934 -0.6645 -0.6645 -0.0217 -0.0217 0.0047 0.0047 0.0633 0.0633 4.8174 4.8174 6.5368 6.5368 9.4658 9.4658 10.2710 10.2710 11.0157 11.0157 12.7998 12.7998 k = 0.2375 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4705 -27.4705 -10.3092 -10.3092 -9.2345 -9.2345 -9.0881 -9.0881 -0.6936 -0.6936 -0.6657 -0.6657 -0.0218 -0.0218 0.0016 0.0016 0.0653 0.0653 4.8339 4.8339 6.6112 6.6112 9.3797 9.3797 10.2775 10.2775 11.0687 11.0687 12.7459 12.7459 k = 0.2500 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4701 -27.4701 -10.3107 -10.3107 -9.2367 -9.2367 -9.0899 -9.0899 -0.6939 -0.6939 -0.6670 -0.6670 -0.0221 -0.0221 -0.0013 -0.0013 0.0674 0.0674 4.8511 4.8511 6.6885 6.6885 9.2941 9.2941 10.2792 10.2792 11.1238 11.1238 12.6933 12.6933 k = 0.2625 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4696 -27.4696 -10.3123 -10.3123 -9.2391 -9.2391 -9.0916 -9.0916 -0.6942 -0.6942 -0.6683 -0.6683 -0.0226 -0.0226 -0.0041 -0.0041 0.0697 0.0697 4.8690 4.8690 6.7684 6.7684 9.2094 9.2094 10.2754 10.2754 11.1808 11.1808 12.6423 12.6423 k = 0.2750 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4692 -27.4692 -10.3139 -10.3139 -9.2416 -9.2416 -9.0931 -9.0931 -0.6945 -0.6945 -0.6696 -0.6696 -0.0233 -0.0233 -0.0066 -0.0066 0.0720 0.0720 4.8873 4.8873 6.8509 6.8509 9.1259 9.1259 10.2653 10.2653 11.2397 11.2397 12.5931 12.5931 k = 0.2875 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4687 -27.4687 -10.3155 -10.3155 -9.2441 -9.2441 -9.0945 -9.0945 -0.6950 -0.6950 -0.6709 -0.6709 -0.0243 -0.0243 -0.0089 -0.0089 0.0744 0.0744 4.9062 4.9062 6.9357 6.9357 9.0441 9.0441 10.2486 10.2486 11.3002 11.3002 12.5457 12.5457 k = 0.3000 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4683 -27.4683 -10.3172 -10.3172 -9.2467 -9.2467 -9.0956 -9.0956 -0.6954 -0.6954 -0.6721 -0.6721 -0.0257 -0.0257 -0.0107 -0.0107 0.0768 0.0768 4.9253 4.9253 7.0226 7.0226 8.9643 8.9643 10.2249 10.2249 11.3620 11.3620 12.5004 12.5004 k = 0.3125 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4679 -27.4679 -10.3187 -10.3187 -9.2493 -9.2493 -9.0967 -9.0967 -0.6959 -0.6959 -0.6734 -0.6734 -0.0273 -0.0273 -0.0122 -0.0122 0.0793 0.0793 4.9447 4.9447 7.1113 7.1113 8.8868 8.8868 10.1940 10.1940 11.4249 11.4249 12.4573 12.4573 k = 0.3250 0.5000-0.0000 ( 1848 PWs) bands (ev): -27.4675 -27.4675 -10.3203 -10.3203 -9.2520 -9.2520 -9.0975 -9.0975 -0.6964 -0.6964 -0.6746 -0.6746 -0.0291 -0.0291 -0.0134 -0.0134 0.0818 0.0818 4.9641 4.9641 7.2016 7.2016 8.8121 8.8121 10.1559 10.1559 11.4885 11.4885 12.4166 12.4166 k = 0.3375 0.5000-0.0000 ( 1840 PWs) bands (ev): -27.4671 -27.4671 -10.3218 -10.3218 -9.2545 -9.2545 -9.0983 -9.0983 -0.6969 -0.6969 -0.6758 -0.6758 -0.0311 -0.0311 -0.0142 -0.0142 0.0843 0.0843 4.9835 4.9835 7.2933 7.2933 8.7404 8.7404 10.1109 10.1109 11.5526 11.5526 12.3782 12.3782 k = 0.3500 0.5000-0.0000 ( 1856 PWs) bands (ev): -27.4667 -27.4667 -10.3233 -10.3233 -9.2570 -9.2570 -9.0989 -9.0989 -0.6974 -0.6974 -0.6770 -0.6770 -0.0333 -0.0333 -0.0150 -0.0150 0.0867 0.0867 5.0026 5.0026 7.3858 7.3858 8.6722 8.6722 10.0594 10.0594 11.6167 11.6167 12.3424 12.3424 k = 0.3625 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4663 -27.4663 -10.3247 -10.3247 -9.2595 -9.2595 -9.0994 -9.0994 -0.6979 -0.6979 -0.6780 -0.6780 -0.0354 -0.0354 -0.0156 -0.0156 0.0890 0.0890 5.0213 5.0213 7.4789 7.4789 8.6077 8.6077 10.0020 10.0020 11.6804 11.6804 12.3092 12.3092 k = 0.3750 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4660 -27.4660 -10.3261 -10.3261 -9.2618 -9.2618 -9.0998 -9.0998 -0.6985 -0.6985 -0.6791 -0.6791 -0.0374 -0.0374 -0.0160 -0.0160 0.0912 0.0912 5.0394 5.0394 7.5720 7.5720 8.5474 8.5474 9.9395 9.9395 11.7430 11.7430 12.2786 12.2786 k = 0.3875 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4657 -27.4657 -10.3273 -10.3273 -9.2639 -9.2639 -9.1001 -9.1001 -0.6990 -0.6990 -0.6800 -0.6800 -0.0393 -0.0393 -0.0164 -0.0164 0.0933 0.0933 5.0567 5.0567 7.6646 7.6646 8.4916 8.4916 9.8730 9.8730 11.8040 11.8040 12.2508 12.2508 k = 0.4000 0.5000-0.0000 ( 1848 PWs) bands (ev): -27.4654 -27.4654 -10.3284 -10.3284 -9.2659 -9.2659 -9.1003 -9.1003 -0.6994 -0.6994 -0.6809 -0.6809 -0.0411 -0.0411 -0.0168 -0.0168 0.0953 0.0953 5.0729 5.0729 7.7558 7.7558 8.4406 8.4406 9.8035 9.8035 11.8626 11.8626 12.2258 12.2258 k = 0.4125 0.5000-0.0000 ( 1858 PWs) bands (ev): -27.4652 -27.4652 -10.3295 -10.3295 -9.2677 -9.2677 -9.1005 -9.1005 -0.6999 -0.6999 -0.6817 -0.6817 -0.0427 -0.0427 -0.0171 -0.0171 0.0971 0.0971 5.0879 5.0879 7.8446 7.8446 8.3948 8.3948 9.7326 9.7326 11.9179 11.9179 12.2036 12.2036 k = 0.4250 0.5000-0.0000 ( 1850 PWs) bands (ev): -27.4649 -27.4649 -10.3304 -10.3304 -9.2693 -9.2693 -9.1007 -9.1007 -0.7003 -0.7003 -0.6823 -0.6823 -0.0441 -0.0441 -0.0173 -0.0173 0.0987 0.0987 5.1014 5.1014 7.9297 7.9297 8.3545 8.3545 9.6619 9.6619 11.9690 11.9690 12.1844 12.1844 k = 0.4375 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4647 -27.4647 -10.3312 -10.3312 -9.2707 -9.2707 -9.1008 -9.1008 -0.7006 -0.7006 -0.6830 -0.6830 -0.0454 -0.0454 -0.0175 -0.0175 0.1000 0.1000 5.1132 5.1132 8.0093 8.0093 8.3202 8.3202 9.5934 9.5934 12.0149 12.0149 12.1680 12.1680 k = 0.4500 0.5000-0.0000 ( 1854 PWs) bands (ev): -27.4646 -27.4646 -10.3319 -10.3319 -9.2718 -9.2718 -9.1008 -9.1008 -0.7009 -0.7009 -0.6835 -0.6835 -0.0464 -0.0464 -0.0177 -0.0177 0.1012 0.1012 5.1232 5.1232 8.0810 8.0810 8.2922 8.2922 9.5299 9.5299 12.0545 12.0545 12.1546 12.1546 k = 0.4625 0.5000-0.0000 ( 1846 PWs) bands (ev): -27.4645 -27.4645 -10.3324 -10.3324 -9.2727 -9.2727 -9.1009 -9.1009 -0.7011 -0.7011 -0.6838 -0.6838 -0.0472 -0.0472 -0.0178 -0.0178 0.1021 0.1021 5.1311 5.1311 8.1412 8.1412 8.2716 8.2716 9.4744 9.4744 12.0866 12.0866 12.1443 12.1443 k = 0.4750 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4644 -27.4644 -10.3328 -10.3328 -9.2734 -9.2734 -9.1009 -9.1009 -0.7013 -0.7013 -0.6841 -0.6841 -0.0478 -0.0478 -0.0179 -0.0179 0.1027 0.1027 5.1369 5.1369 8.1849 8.1849 8.2601 8.2601 9.4305 9.4305 12.1100 12.1100 12.1372 12.1372 k = 0.4875 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4643 -27.4643 -10.3330 -10.3330 -9.2738 -9.2738 -9.1009 -9.1009 -0.7014 -0.7014 -0.6843 -0.6843 -0.0481 -0.0481 -0.0179 -0.0179 0.1031 0.1031 5.1404 5.1404 8.2064 8.2064 8.2597 8.2597 9.4022 9.4022 12.1232 12.1232 12.1343 12.1343 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4643 -27.4643 -10.3331 -10.3331 -9.2739 -9.2739 -9.1009 -9.1009 -0.7014 -0.7014 -0.6843 -0.6843 -0.0483 -0.0483 -0.0180 -0.0180 0.1033 0.1033 5.1416 5.1416 8.2111 8.2111 8.2625 8.2625 9.3923 9.3923 12.1259 12.1259 12.1349 12.1349 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4643 -27.4643 -10.3331 -10.3331 -9.2739 -9.2739 -9.1009 -9.1009 -0.7014 -0.7014 -0.6843 -0.6843 -0.0483 -0.0483 -0.0180 -0.0180 0.1033 0.1033 5.1416 5.1416 8.2111 8.2111 8.2625 8.2625 9.3923 9.3923 12.1259 12.1259 12.1349 12.1349 k = 0.4911 0.4911-0.0000 ( 1852 PWs) bands (ev): -27.4643 -27.4643 -10.3330 -10.3330 -9.2738 -9.2738 -9.1009 -9.1009 -0.7014 -0.7014 -0.6843 -0.6843 -0.0481 -0.0481 -0.0179 -0.0179 0.1031 0.1031 5.1404 5.1404 8.2069 8.2069 8.2591 8.2591 9.4024 9.4024 12.1235 12.1235 12.1338 12.1338 k = 0.4821 0.4821-0.0000 ( 1852 PWs) bands (ev): -27.4644 -27.4644 -10.3328 -10.3328 -9.2734 -9.2734 -9.1009 -9.1009 -0.7013 -0.7013 -0.6841 -0.6841 -0.0478 -0.0478 -0.0179 -0.0179 0.1027 0.1027 5.1367 5.1367 8.1909 8.1909 8.2534 8.2534 9.4315 9.4315 12.1125 12.1125 12.1345 12.1345 k = 0.4732 0.4732-0.0000 ( 1852 PWs) bands (ev): -27.4645 -27.4645 -10.3324 -10.3324 -9.2727 -9.2727 -9.1009 -9.1009 -0.7011 -0.7011 -0.6838 -0.6838 -0.0472 -0.0472 -0.0178 -0.0178 0.1020 0.1020 5.1305 5.1305 8.1594 8.1594 8.2519 8.2519 9.4768 9.4768 12.0924 12.0924 12.1379 12.1379 k = 0.4643 0.4643-0.0000 ( 1842 PWs) bands (ev): -27.4646 -27.4646 -10.3318 -10.3318 -9.2718 -9.2718 -9.1009 -9.1009 -0.7009 -0.7009 -0.6834 -0.6834 -0.0463 -0.0463 -0.0177 -0.0177 0.1012 0.1012 5.1216 5.1216 8.1158 8.1158 8.2548 8.2548 9.5349 9.5349 12.0649 12.0649 12.1431 12.1431 k = 0.4554 0.4554-0.0000 ( 1856 PWs) bands (ev): -27.4647 -27.4647 -10.3311 -10.3311 -9.2706 -9.2706 -9.1008 -9.1008 -0.7006 -0.7006 -0.6830 -0.6830 -0.0453 -0.0453 -0.0175 -0.0175 0.0999 0.0999 5.1096 5.1096 8.0651 8.0651 8.2607 8.2607 9.6022 9.6022 12.0311 12.0311 12.1500 12.1500 k = 0.4464 0.4464-0.0000 ( 1856 PWs) bands (ev): -27.4649 -27.4649 -10.3303 -10.3303 -9.2691 -9.2691 -9.1007 -9.1007 -0.7002 -0.7002 -0.6824 -0.6824 -0.0441 -0.0441 -0.0173 -0.0173 0.0985 0.0985 5.0945 5.0945 8.0113 8.0113 8.2688 8.2688 9.6757 9.6757 11.9923 11.9923 12.1584 12.1584 k = 0.4375 0.4375-0.0000 ( 1844 PWs) bands (ev): -27.4652 -27.4652 -10.3293 -10.3293 -9.2674 -9.2674 -9.1006 -9.1006 -0.6998 -0.6998 -0.6817 -0.6817 -0.0425 -0.0425 -0.0171 -0.0171 0.0968 0.0968 5.0757 5.0757 7.9571 7.9571 8.2789 8.2789 9.7529 9.7529 11.9495 11.9495 12.1685 12.1685 k = 0.4286 0.4286-0.0000 ( 1844 PWs) bands (ev): -27.4654 -27.4654 -10.3282 -10.3282 -9.2654 -9.2654 -9.1005 -9.1005 -0.6994 -0.6994 -0.6809 -0.6809 -0.0409 -0.0409 -0.0168 -0.0168 0.0949 0.0949 5.0530 5.0530 7.9051 7.9051 8.2907 8.2907 9.8317 9.8317 11.9038 11.9038 12.1800 12.1800 k = 0.4196 0.4196-0.0000 ( 1848 PWs) bands (ev): -27.4657 -27.4657 -10.3269 -10.3269 -9.2632 -9.2632 -9.1004 -9.1004 -0.6989 -0.6989 -0.6801 -0.6801 -0.0390 -0.0390 -0.0166 -0.0166 0.0928 0.0928 5.0261 5.0261 7.8568 7.8568 8.3042 8.3042 9.9106 9.9106 11.8561 11.8561 12.1931 12.1931 k = 0.4107 0.4107-0.0000 ( 1850 PWs) bands (ev): -27.4661 -27.4661 -10.3254 -10.3254 -9.2607 -9.2607 -9.1003 -9.1003 -0.6984 -0.6984 -0.6793 -0.6793 -0.0370 -0.0370 -0.0163 -0.0163 0.0904 0.0904 4.9947 4.9947 7.8139 7.8139 8.3193 8.3193 9.9881 9.9881 11.8072 11.8072 12.2076 12.2076 k = 0.4018 0.4018-0.0000 ( 1856 PWs) bands (ev): -27.4664 -27.4664 -10.3239 -10.3239 -9.2580 -9.2580 -9.1001 -9.1001 -0.6978 -0.6978 -0.6784 -0.6784 -0.0348 -0.0348 -0.0160 -0.0160 0.0878 0.0878 4.9584 4.9584 7.7773 7.7773 8.3359 8.3359 10.0634 10.0634 11.7580 11.7580 12.2236 12.2236 k = 0.3929 0.3929-0.0000 ( 1854 PWs) bands (ev): -27.4668 -27.4668 -10.3222 -10.3222 -9.2550 -9.2550 -9.0999 -9.0999 -0.6973 -0.6973 -0.6774 -0.6774 -0.0325 -0.0325 -0.0157 -0.0157 0.0851 0.0851 4.9172 4.9172 7.7480 7.7480 8.3539 8.3539 10.1354 10.1354 11.7090 11.7090 12.2411 12.2411 k = 0.3839 0.3839-0.0000 ( 1855 PWs) bands (ev): -27.4673 -27.4673 -10.3204 -10.3204 -9.2518 -9.2518 -9.0997 -9.0997 -0.6967 -0.6967 -0.6765 -0.6765 -0.0301 -0.0301 -0.0153 -0.0153 0.0822 0.0822 4.8710 4.8710 7.7265 7.7265 8.3735 8.3735 10.2034 10.2034 11.6609 11.6609 12.2600 12.2600 k = 0.3750 0.3750-0.0000 ( 1851 PWs) bands (ev): -27.4677 -27.4677 -10.3184 -10.3184 -9.2483 -9.2483 -9.0994 -9.0994 -0.6962 -0.6962 -0.6756 -0.6756 -0.0276 -0.0276 -0.0149 -0.0149 0.0792 0.0792 4.8198 4.8198 7.7133 7.7133 8.3944 8.3944 10.2669 10.2669 11.6141 11.6141 12.2804 12.2804 k = 0.3661 0.3661-0.0000 ( 1855 PWs) bands (ev): -27.4682 -27.4682 -10.3163 -10.3163 -9.2447 -9.2447 -9.0992 -9.0992 -0.6956 -0.6956 -0.6747 -0.6747 -0.0252 -0.0252 -0.0144 -0.0144 0.0760 0.0760 4.7638 4.7638 7.7086 7.7086 8.4167 8.4167 10.3254 10.3254 11.5690 11.5690 12.3021 12.3021 k = 0.3571 0.3571-0.0000 ( 1859 PWs) bands (ev): -27.4687 -27.4687 -10.3141 -10.3141 -9.2408 -9.2408 -9.0988 -9.0988 -0.6951 -0.6951 -0.6739 -0.6739 -0.0228 -0.0228 -0.0138 -0.0138 0.0727 0.0727 4.7032 4.7032 7.7125 7.7125 8.4404 8.4404 10.3785 10.3785 11.5261 11.5261 12.3252 12.3252 k = 0.3482 0.3482-0.0000 ( 1855 PWs) bands (ev): -27.4692 -27.4692 -10.3118 -10.3118 -9.2367 -9.2367 -9.0985 -9.0985 -0.6946 -0.6946 -0.6731 -0.6731 -0.0207 -0.0207 -0.0129 -0.0129 0.0693 0.0693 4.6384 4.6384 7.7249 7.7249 8.4653 8.4653 10.4261 10.4261 11.4855 11.4855 12.3497 12.3497 k = 0.3393 0.3393-0.0000 ( 1855 PWs) bands (ev): -27.4697 -27.4697 -10.3094 -10.3094 -9.2324 -9.2324 -9.0981 -9.0981 -0.6941 -0.6941 -0.6724 -0.6724 -0.0190 -0.0190 -0.0115 -0.0115 0.0658 0.0658 4.5696 4.5696 7.7456 7.7456 8.4915 8.4915 10.4680 10.4680 11.4476 11.4476 12.3755 12.3755 k = 0.3304 0.3304-0.0000 ( 1865 PWs) bands (ev): -27.4703 -27.4703 -10.3069 -10.3069 -9.2280 -9.2280 -9.0977 -9.0977 -0.6937 -0.6937 -0.6718 -0.6718 -0.0179 -0.0179 -0.0096 -0.0096 0.0622 0.0622 4.4975 4.4975 7.7743 7.7743 8.5188 8.5188 10.5042 10.5042 11.4126 11.4126 12.4025 12.4025 k = 0.3214 0.3214-0.0000 ( 1855 PWs) bands (ev): -27.4709 -27.4709 -10.3043 -10.3043 -9.2233 -9.2233 -9.0972 -9.0972 -0.6933 -0.6933 -0.6712 -0.6712 -0.0172 -0.0172 -0.0072 -0.0072 0.0587 0.0587 4.4225 4.4225 7.8106 7.8106 8.5473 8.5473 10.5348 10.5348 11.3807 11.3807 12.4308 12.4308 k = 0.3125 0.3125-0.0000 ( 1861 PWs) bands (ev): -27.4715 -27.4715 -10.3016 -10.3016 -9.2185 -9.2185 -9.0967 -9.0967 -0.6929 -0.6929 -0.6708 -0.6708 -0.0168 -0.0168 -0.0047 -0.0047 0.0551 0.0551 4.3450 4.3450 7.8542 7.8542 8.5769 8.5769 10.5600 10.5600 11.3520 11.3520 12.4603 12.4603 k = 0.3036 0.3036-0.0000 ( 1861 PWs) bands (ev): -27.4721 -27.4721 -10.2989 -10.2989 -9.2135 -9.2135 -9.0961 -9.0961 -0.6927 -0.6927 -0.6705 -0.6705 -0.0167 -0.0167 -0.0020 -0.0020 0.0515 0.0515 4.2656 4.2656 7.9045 7.9045 8.6075 8.6075 10.5801 10.5801 11.3267 11.3267 12.4909 12.4909 k = 0.2946 0.2946-0.0000 ( 1849 PWs) bands (ev): -27.4727 -27.4727 -10.2960 -10.2960 -9.2084 -9.2084 -9.0956 -9.0956 -0.6924 -0.6924 -0.6703 -0.6703 -0.0166 -0.0166 0.0007 0.0007 0.0480 0.0480 4.1847 4.1847 7.9613 7.9613 8.6391 8.6391 10.5956 10.5956 11.3049 11.3049 12.5226 12.5226 k = 0.2857 0.2857-0.0000 ( 1851 PWs) bands (ev): -27.4734 -27.4734 -10.2931 -10.2931 -9.2032 -9.2032 -9.0949 -9.0949 -0.6922 -0.6922 -0.6703 -0.6703 -0.0167 -0.0167 0.0032 0.0032 0.0446 0.0446 4.1028 4.1028 8.0240 8.0240 8.6717 8.6717 10.6068 10.6068 11.2868 11.2868 12.5554 12.5554 k = 0.2768 0.2768-0.0000 ( 1851 PWs) bands (ev): -27.4740 -27.4740 -10.2902 -10.2902 -9.1978 -9.1978 -9.0942 -9.0942 -0.6921 -0.6921 -0.6704 -0.6704 -0.0169 -0.0169 0.0056 0.0056 0.0414 0.0414 4.0203 4.0203 8.0921 8.0921 8.7051 8.7051 10.6142 10.6142 11.2723 11.2723 12.5891 12.5891 k = 0.2679 0.2679-0.0000 ( 1857 PWs) bands (ev): -27.4747 -27.4747 -10.2872 -10.2872 -9.1923 -9.1923 -9.0935 -9.0935 -0.6921 -0.6921 -0.6707 -0.6707 -0.0172 -0.0172 0.0077 0.0077 0.0384 0.0384 3.9376 3.9376 8.1652 8.1652 8.7394 8.7394 10.6186 10.6186 11.2615 11.2615 12.6237 12.6237 k = 0.2589 0.2589-0.0000 ( 1853 PWs) bands (ev): -27.4753 -27.4753 -10.2842 -10.2842 -9.1868 -9.1868 -9.0928 -9.0928 -0.6922 -0.6922 -0.6711 -0.6711 -0.0175 -0.0175 0.0094 0.0094 0.0358 0.0358 3.8550 3.8550 8.2427 8.2427 8.7745 8.7745 10.6204 10.6204 11.2546 11.2546 12.6592 12.6592 k = 0.2500 0.2500-0.0000 ( 1853 PWs) bands (ev): -27.4760 -27.4760 -10.2811 -10.2811 -9.1812 -9.1812 -9.0920 -9.0920 -0.6923 -0.6923 -0.6717 -0.6717 -0.0179 -0.0179 0.0105 0.0105 0.0338 0.0338 3.7729 3.7729 8.3241 8.3241 8.8103 8.8103 10.6204 10.6204 11.2515 11.2515 12.6954 12.6954 k = 0.2411 0.2411-0.0000 ( 1861 PWs) bands (ev): -27.4767 -27.4767 -10.2781 -10.2781 -9.1755 -9.1755 -9.0911 -9.0911 -0.6925 -0.6925 -0.6725 -0.6725 -0.0184 -0.0184 0.0107 0.0107 0.0326 0.0326 3.6917 3.6917 8.4088 8.4088 8.8468 8.8468 10.6194 10.6194 11.2523 11.2523 12.7323 12.7323 k = 0.2321 0.2321-0.0000 ( 1865 PWs) bands (ev): -27.4773 -27.4773 -10.2750 -10.2750 -9.1698 -9.1698 -9.0902 -9.0902 -0.6928 -0.6928 -0.6733 -0.6733 -0.0189 -0.0189 0.0101 0.0101 0.0323 0.0323 3.6115 3.6115 8.4961 8.4961 8.8840 8.8840 10.6180 10.6180 11.2570 11.2570 12.7698 12.7698 k = 0.2232 0.2232-0.0000 ( 1861 PWs) bands (ev): -27.4780 -27.4780 -10.2719 -10.2719 -9.1640 -9.1640 -9.0893 -9.0893 -0.6931 -0.6931 -0.6743 -0.6743 -0.0195 -0.0195 0.0086 0.0086 0.0328 0.0328 3.5327 3.5327 8.5854 8.5854 8.9217 8.9217 10.6173 10.6173 11.2656 11.2656 12.8078 12.8078 k = 0.2143 0.2143-0.0000 ( 1865 PWs) bands (ev): -27.4786 -27.4786 -10.2689 -10.2689 -9.1583 -9.1583 -9.0884 -9.0884 -0.6935 -0.6935 -0.6755 -0.6755 -0.0202 -0.0202 0.0065 0.0065 0.0338 0.0338 3.4555 3.4555 8.6758 8.6758 8.9602 8.9602 10.6180 10.6180 11.2780 11.2780 12.8461 12.8461 k = 0.2054 0.2054-0.0000 ( 1865 PWs) bands (ev): -27.4793 -27.4793 -10.2659 -10.2659 -9.1526 -9.1526 -9.0875 -9.0875 -0.6940 -0.6940 -0.6768 -0.6768 -0.0209 -0.0209 0.0041 0.0041 0.0352 0.0352 3.3801 3.3801 8.7662 8.7662 8.9993 8.9993 10.6212 10.6212 11.2944 11.2944 12.8846 12.8846 k = 0.1964 0.1964-0.0000 ( 1861 PWs) bands (ev): -27.4799 -27.4799 -10.2629 -10.2629 -9.1470 -9.1470 -9.0865 -9.0865 -0.6945 -0.6945 -0.6781 -0.6781 -0.0216 -0.0216 0.0015 0.0015 0.0367 0.0367 3.3068 3.3068 8.8555 8.8555 9.0394 9.0394 10.6279 10.6279 11.3146 11.3146 12.9229 12.9229 k = 0.1875 0.1875-0.0000 ( 1863 PWs) bands (ev): -27.4805 -27.4805 -10.2599 -10.2599 -9.1414 -9.1414 -9.0855 -9.0855 -0.6950 -0.6950 -0.6796 -0.6796 -0.0224 -0.0224 -0.0012 -0.0012 0.0383 0.0383 3.2356 3.2356 8.9418 8.9418 9.0809 9.0809 10.6394 10.6394 11.3385 11.3385 12.9574 12.9574 k = 0.1786 0.1786-0.0000 ( 1859 PWs) bands (ev): -27.4812 -27.4812 -10.2571 -10.2571 -9.1358 -9.1358 -9.0845 -9.0845 -0.6956 -0.6956 -0.6812 -0.6812 -0.0232 -0.0232 -0.0039 -0.0039 0.0399 0.0399 3.1668 3.1668 9.0225 9.0225 9.1253 9.1253 10.6568 10.6568 11.3663 11.3663 12.9259 12.9259 k = 0.1696 0.1696-0.0000 ( 1855 PWs) bands (ev): -27.4818 -27.4818 -10.2542 -10.2542 -9.1304 -9.1304 -9.0835 -9.0835 -0.6963 -0.6963 -0.6828 -0.6828 -0.0241 -0.0241 -0.0066 -0.0066 0.0414 0.0414 3.1005 3.1005 9.0936 9.0936 9.1750 9.1750 10.6814 10.6814 11.3977 11.3977 12.8771 12.8771 k = 0.1607 0.1607-0.0000 ( 1855 PWs) bands (ev): -27.4823 -27.4823 -10.2515 -10.2515 -9.1251 -9.1251 -9.0825 -9.0825 -0.6970 -0.6970 -0.6845 -0.6845 -0.0249 -0.0249 -0.0093 -0.0093 0.0429 0.0429 3.0369 3.0369 9.1519 9.1519 9.2319 9.2319 10.7145 10.7145 11.4327 11.4327 12.8286 12.8286 k = 0.1518 0.1518-0.0000 ( 1855 PWs) bands (ev): -27.4829 -27.4829 -10.2488 -10.2488 -9.1199 -9.1199 -9.0816 -9.0816 -0.6977 -0.6977 -0.6863 -0.6863 -0.0258 -0.0258 -0.0119 -0.0119 0.0443 0.0443 2.9761 2.9761 9.1997 9.1997 9.2924 9.2924 10.7572 10.7572 11.4712 11.4712 12.7808 12.7808 k = 0.1429 0.1429-0.0000 ( 1855 PWs) bands (ev): -27.4834 -27.4834 -10.2463 -10.2463 -9.1150 -9.1150 -9.0806 -9.0806 -0.6984 -0.6984 -0.6880 -0.6880 -0.0267 -0.0267 -0.0144 -0.0144 0.0456 0.0456 2.9181 2.9181 9.2418 9.2418 9.3505 9.3505 10.8102 10.8102 11.5131 11.5131 12.7341 12.7341 k = 0.1339 0.1339-0.0000 ( 1853 PWs) bands (ev): -27.4839 -27.4839 -10.2438 -10.2438 -9.1101 -9.1101 -9.0796 -9.0796 -0.6992 -0.6992 -0.6898 -0.6898 -0.0276 -0.0276 -0.0168 -0.0168 0.0468 0.0468 2.8633 2.8633 9.2810 9.2810 9.4027 9.4027 10.8739 10.8739 11.5583 11.5583 12.6887 12.6887 k = 0.1250 0.1250-0.0000 ( 1845 PWs) bands (ev): -27.4844 -27.4844 -10.2415 -10.2415 -9.1055 -9.1055 -9.0787 -9.0787 -0.6999 -0.6999 -0.6915 -0.6915 -0.0284 -0.0284 -0.0190 -0.0190 0.0479 0.0479 2.8115 2.8115 9.3182 9.3182 9.4479 9.4479 10.9480 10.9480 11.6066 11.6066 12.6449 12.6449 k = 0.1161 0.1161-0.0000 ( 1851 PWs) bands (ev): -27.4849 -27.4849 -10.2393 -10.2393 -9.1011 -9.1011 -9.0778 -9.0778 -0.7006 -0.7006 -0.6933 -0.6933 -0.0293 -0.0293 -0.0212 -0.0212 0.0489 0.0489 2.7630 2.7630 9.3537 9.3537 9.4857 9.4857 11.0319 11.0319 11.6580 11.6580 12.6030 12.6030 k = 0.1071 0.1071-0.0000 ( 1851 PWs) bands (ev): -27.4853 -27.4853 -10.2372 -10.2372 -9.0970 -9.0970 -9.0769 -9.0769 -0.7013 -0.7013 -0.6949 -0.6949 -0.0301 -0.0301 -0.0232 -0.0232 0.0498 0.0498 2.7177 2.7177 9.3876 9.3876 9.5165 9.5165 11.1242 11.1242 11.7121 11.7121 12.5633 12.5633 k = 0.0982 0.0982-0.0000 ( 1851 PWs) bands (ev): -27.4857 -27.4857 -10.2352 -10.2352 -9.0931 -9.0931 -9.0761 -9.0761 -0.7020 -0.7020 -0.6966 -0.6966 -0.0309 -0.0309 -0.0251 -0.0251 0.0506 0.0506 2.6758 2.6758 9.4199 9.4199 9.5411 9.5411 11.2233 11.2233 11.7689 11.7689 12.5264 12.5264 k = 0.0893 0.0893-0.0000 ( 1859 PWs) bands (ev): -27.4861 -27.4861 -10.2334 -10.2334 -9.0895 -9.0895 -9.0754 -9.0754 -0.7027 -0.7027 -0.6981 -0.6981 -0.0317 -0.0317 -0.0269 -0.0269 0.0513 0.0513 2.6374 2.6374 9.4504 9.4504 9.5603 9.5603 11.3270 11.3270 11.8283 11.8283 12.4928 12.4928 k = 0.0804 0.0804-0.0000 ( 1855 PWs) bands (ev): -27.4864 -27.4864 -10.2317 -10.2317 -9.0862 -9.0862 -9.0747 -9.0747 -0.7033 -0.7033 -0.6996 -0.6996 -0.0324 -0.0324 -0.0285 -0.0285 0.0520 0.0520 2.6024 2.6024 9.4789 9.4789 9.5750 9.5750 11.4328 11.4328 11.8901 11.8901 12.4629 12.4629 k = 0.0714 0.0714-0.0000 ( 1855 PWs) bands (ev): -27.4868 -27.4868 -10.2302 -10.2302 -9.0832 -9.0832 -9.0740 -9.0740 -0.7039 -0.7039 -0.7009 -0.7009 -0.0330 -0.0330 -0.0300 -0.0300 0.0525 0.0525 2.5710 2.5710 9.5051 9.5051 9.5862 9.5862 11.5376 11.5376 11.9545 11.9545 12.4377 12.4377 k = 0.0625 0.0625-0.0000 ( 1847 PWs) bands (ev): -27.4870 -27.4870 -10.2289 -10.2289 -9.0805 -9.0805 -9.0734 -9.0734 -0.7044 -0.7044 -0.7021 -0.7021 -0.0336 -0.0336 -0.0313 -0.0313 0.0530 0.0530 2.5432 2.5432 9.5290 9.5290 9.5945 9.5945 11.6378 11.6378 12.0216 12.0216 12.4177 12.4177 k = 0.0536 0.0536-0.0000 ( 1857 PWs) bands (ev): -27.4873 -27.4873 -10.2277 -10.2277 -9.0781 -9.0781 -9.0729 -9.0729 -0.7049 -0.7049 -0.7032 -0.7032 -0.0342 -0.0342 -0.0325 -0.0325 0.0534 0.0534 2.5190 2.5190 9.5503 9.5503 9.6005 9.6005 11.7290 11.7290 12.0917 12.0917 12.4039 12.4039 k = 0.0446 0.0446-0.0000 ( 1851 PWs) bands (ev): -27.4875 -27.4875 -10.2267 -10.2267 -9.0761 -9.0761 -9.0725 -9.0725 -0.7053 -0.7053 -0.7041 -0.7041 -0.0346 -0.0346 -0.0334 -0.0334 0.0537 0.0537 2.4985 2.4985 9.5687 9.5687 9.6048 9.6048 11.8072 11.8072 12.1642 12.1642 12.3967 12.3967 k = 0.0357 0.0357-0.0000 ( 1851 PWs) bands (ev): -27.4876 -27.4876 -10.2259 -10.2259 -9.0744 -9.0744 -9.0721 -9.0721 -0.7056 -0.7056 -0.7049 -0.7049 -0.0350 -0.0350 -0.0342 -0.0342 0.0540 0.0540 2.4817 2.4817 9.5841 9.5841 9.6079 9.6079 11.8692 11.8692 12.2371 12.2371 12.3960 12.3960 k = 0.0268 0.0268-0.0000 ( 1851 PWs) bands (ev): -27.4878 -27.4878 -10.2253 -10.2253 -9.0731 -9.0731 -9.0718 -9.0718 -0.7059 -0.7059 -0.7055 -0.7055 -0.0353 -0.0353 -0.0348 -0.0348 0.0542 0.0542 2.4685 2.4685 9.5962 9.5962 9.6099 9.6099 11.9144 11.9144 12.3058 12.3058 12.4004 12.4004 k = 0.0179 0.0179-0.0000 ( 1851 PWs) bands (ev): -27.4879 -27.4879 -10.2248 -10.2248 -9.0722 -9.0722 -9.0716 -9.0716 -0.7061 -0.7061 -0.7059 -0.7059 -0.0355 -0.0355 -0.0353 -0.0353 0.0543 0.0543 2.4592 2.4592 9.6050 9.6050 9.6112 9.6112 11.9441 11.9441 12.3633 12.3633 12.4074 12.4074 k = 0.0089 0.0089-0.0000 ( 1851 PWs) bands (ev): -27.4879 -27.4879 -10.2245 -10.2245 -9.0716 -9.0716 -9.0715 -9.0715 -0.7062 -0.7062 -0.7062 -0.7062 -0.0356 -0.0356 -0.0356 -0.0356 0.0544 0.0544 2.4535 2.4535 9.6104 9.6104 9.6119 9.6119 11.9606 11.9606 12.4021 12.4021 12.4135 12.4135 k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -27.4880 -27.4880 -10.2244 -10.2244 -9.0714 -9.0714 -9.0714 -9.0714 -0.7062 -0.7062 -0.7062 -0.7062 -0.0356 -0.0356 -0.0356 -0.0356 0.0545 0.0545 2.4517 2.4517 9.6122 9.6122 9.6122 9.6122 11.9658 11.9658 12.4159 12.4159 12.4159 12.4159 k = 0.0000 0.0000 0.0000 ( 1839 PWs) bands (ev): -27.4880 -27.4880 -10.2244 -10.2244 -9.0714 -9.0714 -9.0714 -9.0714 -0.7062 -0.7062 -0.7062 -0.7062 -0.0356 -0.0356 -0.0356 -0.0356 0.0545 0.0545 2.4517 2.4517 9.6122 9.6122 9.6122 9.6122 11.9658 11.9658 12.4159 12.4159 12.4159 12.4159 k = 0.0074 0.0074 0.0074 ( 1851 PWs) bands (ev): -27.4879 -27.4879 -10.2245 -10.2245 -9.0716 -9.0716 -9.0715 -9.0715 -0.7062 -0.7062 -0.7062 -0.7062 -0.0356 -0.0356 -0.0356 -0.0356 0.0544 0.0544 2.4536 2.4536 9.6110 9.6110 9.6113 9.6113 11.9604 11.9604 12.4012 12.4012 12.4143 12.4143 k = 0.0147 0.0147 0.0147 ( 1851 PWs) bands (ev): -27.4879 -27.4879 -10.2248 -10.2248 -9.0720 -9.0720 -9.0718 -9.0718 -0.7060 -0.7060 -0.7060 -0.7060 -0.0354 -0.0354 -0.0353 -0.0353 0.0543 0.0543 2.4593 2.4593 9.6074 9.6074 9.6087 9.6087 11.9431 11.9431 12.3613 12.3613 12.4093 12.4093 k = 0.0221 0.0221 0.0221 ( 1851 PWs) bands (ev): -27.4878 -27.4878 -10.2253 -10.2253 -9.0726 -9.0726 -9.0723 -9.0723 -0.7058 -0.7058 -0.7056 -0.7056 -0.0351 -0.0351 -0.0350 -0.0350 0.0542 0.0542 2.4688 2.4688 9.6016 9.6016 9.6045 9.6045 11.9103 11.9103 12.3074 12.3074 12.4010 12.4010 k = 0.0294 0.0294 0.0294 ( 1851 PWs) bands (ev): -27.4876 -27.4876 -10.2259 -10.2259 -9.0735 -9.0735 -9.0730 -9.0730 -0.7054 -0.7054 -0.7051 -0.7051 -0.0347 -0.0347 -0.0344 -0.0344 0.0540 0.0540 2.4822 2.4822 9.5935 9.5935 9.5986 9.5986 11.8574 11.8574 12.2520 12.2520 12.3893 12.3893 k = 0.0368 0.0368 0.0368 ( 1851 PWs) bands (ev): -27.4875 -27.4875 -10.2268 -10.2268 -9.0747 -9.0747 -9.0739 -9.0739 -0.7049 -0.7049 -0.7044 -0.7044 -0.0342 -0.0342 -0.0338 -0.0338 0.0537 0.0537 2.4993 2.4993 9.5833 9.5833 9.5912 9.5912 11.7817 11.7817 12.2042 12.2042 12.3740 12.3740 k = 0.0441 0.0441 0.0441 ( 1851 PWs) bands (ev): -27.4873 -27.4873 -10.2278 -10.2278 -9.0761 -9.0761 -9.0750 -9.0750 -0.7043 -0.7043 -0.7037 -0.7037 -0.0335 -0.0335 -0.0330 -0.0330 0.0533 0.0533 2.5201 2.5201 9.5712 9.5712 9.5823 9.5823 11.6856 11.6856 12.1664 12.1664 12.3552 12.3552 k = 0.0515 0.0515 0.0515 ( 1854 PWs) bands (ev): -27.4870 -27.4870 -10.2290 -10.2290 -9.0778 -9.0778 -9.0763 -9.0763 -0.7037 -0.7037 -0.7028 -0.7028 -0.0328 -0.0328 -0.0321 -0.0321 0.0529 0.0529 2.5447 2.5447 9.5571 9.5571 9.5720 9.5720 11.5748 11.5748 12.1360 12.1360 12.3327 12.3327 k = 0.0588 0.0588 0.0588 ( 1860 PWs) bands (ev): -27.4867 -27.4867 -10.2303 -10.2303 -9.0797 -9.0797 -9.0778 -9.0778 -0.7029 -0.7029 -0.7018 -0.7018 -0.0319 -0.0319 -0.0311 -0.0311 0.0524 0.0524 2.5730 2.5730 9.5413 9.5413 9.5604 9.5604 11.4548 11.4548 12.1097 12.1097 12.3066 12.3066 k = 0.0662 0.0662 0.0662 ( 1860 PWs) bands (ev): -27.4864 -27.4864 -10.2319 -10.2319 -9.0818 -9.0818 -9.0795 -9.0795 -0.7020 -0.7020 -0.7007 -0.7007 -0.0309 -0.0309 -0.0299 -0.0299 0.0518 0.0518 2.6049 2.6049 9.5239 9.5239 9.5477 9.5477 11.3300 11.3300 12.0847 12.0847 12.2770 12.2770 k = 0.0735 0.0735 0.0735 ( 1854 PWs) bands (ev): -27.4861 -27.4861 -10.2335 -10.2335 -9.0841 -9.0841 -9.0813 -9.0813 -0.7011 -0.7011 -0.6995 -0.6995 -0.0298 -0.0298 -0.0287 -0.0287 0.0511 0.0511 2.6404 2.6404 9.5051 9.5051 9.5338 9.5338 11.2031 11.2031 12.0593 12.0593 12.2439 12.2439 k = 0.0809 0.0809 0.0809 ( 1857 PWs) bands (ev): -27.4857 -27.4857 -10.2354 -10.2354 -9.0866 -9.0866 -9.0834 -9.0834 -0.7001 -0.7001 -0.6983 -0.6983 -0.0286 -0.0286 -0.0273 -0.0273 0.0502 0.0502 2.6794 2.6794 9.4850 9.4850 9.5189 9.5189 11.0761 11.0761 12.0325 12.0325 12.2077 12.2077 k = 0.0882 0.0882 0.0882 ( 1851 PWs) bands (ev): -27.4852 -27.4852 -10.2374 -10.2374 -9.0893 -9.0893 -9.0856 -9.0856 -0.6990 -0.6990 -0.6970 -0.6970 -0.0272 -0.0272 -0.0259 -0.0259 0.0493 0.0493 2.7219 2.7219 9.4637 9.4637 9.5031 9.5031 10.9506 10.9506 12.0038 12.0038 12.1684 12.1684 k = 0.0956 0.0956 0.0956 ( 1845 PWs) bands (ev): -27.4848 -27.4848 -10.2395 -10.2395 -9.0922 -9.0922 -9.0879 -9.0879 -0.6978 -0.6978 -0.6957 -0.6957 -0.0257 -0.0257 -0.0244 -0.0244 0.0483 0.0483 2.7677 2.7677 9.4413 9.4413 9.4863 9.4863 10.8274 10.8274 11.9728 11.9728 12.1265 12.1265 k = 0.1029 0.1029 0.1029 ( 1845 PWs) bands (ev): -27.4843 -27.4843 -10.2417 -10.2417 -9.0952 -9.0952 -9.0905 -9.0905 -0.6966 -0.6966 -0.6944 -0.6944 -0.0242 -0.0242 -0.0228 -0.0228 0.0471 0.0471 2.8168 2.8168 9.4178 9.4178 9.4688 9.4688 10.7074 10.7074 11.9395 11.9395 12.0823 12.0823 k = 0.1103 0.1103 0.1103 ( 1851 PWs) bands (ev): -27.4838 -27.4838 -10.2441 -10.2441 -9.0984 -9.0984 -9.0931 -9.0931 -0.6953 -0.6953 -0.6931 -0.6931 -0.0226 -0.0226 -0.0212 -0.0212 0.0457 0.0457 2.8692 2.8692 9.3934 9.3934 9.4504 9.4504 10.5911 10.5911 11.9042 11.9042 12.0362 12.0362 k = 0.1176 0.1176 0.1176 ( 1851 PWs) bands (ev): -27.4833 -27.4833 -10.2466 -10.2466 -9.1017 -9.1017 -9.0960 -9.0960 -0.6940 -0.6940 -0.6918 -0.6918 -0.0208 -0.0208 -0.0195 -0.0195 0.0442 0.0442 2.9246 2.9246 9.3681 9.3681 9.4311 9.4311 10.4792 10.4792 11.8670 11.8670 11.9886 11.9886 k = 0.1250 0.1250 0.1250 ( 1851 PWs) bands (ev): -27.4827 -27.4827 -10.2492 -10.2492 -9.1052 -9.1052 -9.0989 -9.0989 -0.6926 -0.6926 -0.6906 -0.6906 -0.0189 -0.0189 -0.0178 -0.0178 0.0426 0.0426 2.9829 2.9829 9.3419 9.3419 9.4110 9.4110 10.3719 10.3719 11.8283 11.8283 11.9400 11.9400 k = 0.1324 0.1324 0.1324 ( 1851 PWs) bands (ev): -27.4821 -27.4821 -10.2520 -10.2520 -9.1087 -9.1087 -9.1020 -9.1020 -0.6913 -0.6913 -0.6894 -0.6894 -0.0170 -0.0170 -0.0160 -0.0160 0.0408 0.0408 3.0441 3.0441 9.3147 9.3147 9.3900 9.3900 10.2696 10.2696 11.7885 11.7885 11.8908 11.8908 k = 0.1397 0.1397 0.1397 ( 1851 PWs) bands (ev): -27.4815 -27.4815 -10.2548 -10.2548 -9.1124 -9.1124 -9.1053 -9.1053 -0.6898 -0.6898 -0.6882 -0.6882 -0.0149 -0.0149 -0.0141 -0.0141 0.0388 0.0388 3.1080 3.1080 9.2866 9.2866 9.3680 9.3680 10.1726 10.1726 11.7481 11.7481 11.8416 11.8416 k = 0.1471 0.1471 0.1471 ( 1857 PWs) bands (ev): -27.4808 -27.4808 -10.2576 -10.2576 -9.1161 -9.1161 -9.1086 -9.1086 -0.6884 -0.6884 -0.6871 -0.6871 -0.0128 -0.0128 -0.0122 -0.0122 0.0367 0.0367 3.1745 3.1745 9.2574 9.2574 9.3449 9.3449 10.0811 10.0811 11.7075 11.7075 11.7929 11.7929 k = 0.1544 0.1544 0.1544 ( 1851 PWs) bands (ev): -27.4801 -27.4801 -10.2606 -10.2606 -9.1199 -9.1199 -9.1121 -9.1121 -0.6869 -0.6869 -0.6861 -0.6861 -0.0105 -0.0105 -0.0102 -0.0102 0.0344 0.0344 3.2434 3.2434 9.2272 9.2272 9.3206 9.3206 9.9955 9.9955 11.6674 11.6674 11.7451 11.7451 k = 0.1618 0.1618 0.1618 ( 1851 PWs) bands (ev): -27.4795 -27.4795 -10.2636 -10.2636 -9.1237 -9.1237 -9.1156 -9.1156 -0.6855 -0.6855 -0.6852 -0.6852 -0.0082 -0.0082 -0.0081 -0.0081 0.0321 0.0321 3.3146 3.3146 9.1957 9.1957 9.2950 9.2950 9.9158 9.9158 11.6281 11.6281 11.6987 11.6987 k = 0.1691 0.1691 0.1691 ( 1845 PWs) bands (ev): -27.4787 -27.4787 -10.2667 -10.2667 -9.1276 -9.1276 -9.1193 -9.1193 -0.6843 -0.6843 -0.6840 -0.6840 -0.0060 -0.0060 -0.0057 -0.0057 0.0296 0.0296 3.3878 3.3878 9.1631 9.1631 9.2679 9.2679 9.8421 9.8421 11.5902 11.5902 11.6544 11.6544 k = 0.1765 0.1765 0.1765 ( 1857 PWs) bands (ev): -27.4780 -27.4780 -10.2699 -10.2699 -9.1315 -9.1315 -9.1230 -9.1230 -0.6836 -0.6836 -0.6826 -0.6826 -0.0039 -0.0039 -0.0032 -0.0032 0.0269 0.0269 3.4629 3.4629 9.1291 9.1291 9.2391 9.2391 9.7748 9.7748 11.5542 11.5542 11.6126 11.6126 k = 0.1838 0.1838 0.1838 ( 1857 PWs) bands (ev): -27.4773 -27.4773 -10.2731 -10.2731 -9.1355 -9.1355 -9.1268 -9.1268 -0.6829 -0.6829 -0.6811 -0.6811 -0.0017 -0.0017 -0.0006 -0.0006 0.0242 0.0242 3.5398 3.5398 9.0936 9.0936 9.2086 9.2086 9.7138 9.7138 11.5205 11.5205 11.5737 11.5737 k = 0.1912 0.1912 0.1912 ( 1869 PWs) bands (ev): -27.4765 -27.4765 -10.2763 -10.2763 -9.1395 -9.1395 -9.1307 -9.1307 -0.6824 -0.6824 -0.6797 -0.6797 0.0005 0.0005 0.0021 0.0021 0.0214 0.0214 3.6183 3.6183 9.0567 9.0567 9.1762 9.1762 9.6592 9.6592 11.4896 11.4896 11.5382 11.5382 k = 0.1985 0.1985 0.1985 ( 1863 PWs) bands (ev): -27.4758 -27.4758 -10.2796 -10.2796 -9.1434 -9.1434 -9.1346 -9.1346 -0.6819 -0.6819 -0.6783 -0.6783 0.0028 0.0028 0.0049 0.0049 0.0187 0.0187 3.6981 3.6981 9.0182 9.0182 9.1418 9.1418 9.6112 9.6112 11.4619 11.4619 11.5065 11.5065 k = 0.2059 0.2059 0.2059 ( 1863 PWs) bands (ev): -27.4750 -27.4750 -10.2829 -10.2829 -9.1474 -9.1474 -9.1386 -9.1386 -0.6815 -0.6815 -0.6769 -0.6769 0.0049 0.0049 0.0077 0.0077 0.0161 0.0161 3.7791 3.7791 8.9781 8.9781 9.1053 9.1053 9.5698 9.5698 11.4376 11.4376 11.4789 11.4789 k = 0.2132 0.2132 0.2132 ( 1869 PWs) bands (ev): -27.4742 -27.4742 -10.2862 -10.2862 -9.1513 -9.1513 -9.1426 -9.1426 -0.6812 -0.6812 -0.6755 -0.6755 0.0063 0.0063 0.0106 0.0106 0.0141 0.0141 3.8612 3.8612 8.9363 8.9363 9.0666 9.0666 9.5351 9.5351 11.4172 11.4172 11.4558 11.4558 k = 0.2206 0.2206 0.2206 ( 1863 PWs) bands (ev): -27.4734 -27.4734 -10.2895 -10.2895 -9.1553 -9.1553 -9.1466 -9.1466 -0.6809 -0.6809 -0.6741 -0.6741 0.0061 0.0061 0.0137 0.0137 0.0139 0.0139 3.9441 3.9441 8.8928 8.8928 9.0257 9.0257 9.5070 9.5070 11.4009 11.4009 11.4373 11.4373 k = 0.2279 0.2279 0.2279 ( 1863 PWs) bands (ev): -27.4726 -27.4726 -10.2928 -10.2928 -9.1592 -9.1592 -9.1507 -9.1507 -0.6807 -0.6807 -0.6728 -0.6728 0.0041 0.0041 0.0155 0.0155 0.0168 0.0168 4.0277 4.0277 8.8476 8.8476 8.9826 8.9826 9.4856 9.4856 11.3889 11.3889 11.4238 11.4238 k = 0.2353 0.2353 0.2353 ( 1863 PWs) bands (ev): -27.4718 -27.4718 -10.2961 -10.2961 -9.1631 -9.1631 -9.1548 -9.1548 -0.6805 -0.6805 -0.6715 -0.6715 0.0014 0.0014 0.0180 0.0180 0.0199 0.0199 4.1118 4.1118 8.8007 8.8007 8.9375 8.9375 9.4709 9.4709 11.3812 11.3812 11.4152 11.4152 k = 0.2426 0.2426 0.2426 ( 1854 PWs) bands (ev): -27.4710 -27.4710 -10.2994 -10.2994 -9.1669 -9.1669 -9.1589 -9.1589 -0.6804 -0.6804 -0.6702 -0.6702 -0.0014 -0.0014 0.0207 0.0207 0.0232 0.0232 4.1962 4.1962 8.7523 8.7523 8.8904 8.8904 9.4628 9.4628 11.3781 11.3781 11.4118 11.4118 k = 0.2500 0.2500 0.2500 ( 1854 PWs) bands (ev): -27.4702 -27.4702 -10.3027 -10.3027 -9.1707 -9.1707 -9.1630 -9.1630 -0.6803 -0.6803 -0.6690 -0.6690 -0.0044 -0.0044 0.0236 0.0236 0.0265 0.0265 4.2809 4.2809 8.7025 8.7025 8.8414 8.8414 9.4611 9.4611 11.3795 11.3795 11.4133 11.4133 k = 0.2574 0.2574 0.2574 ( 1854 PWs) bands (ev): -27.4694 -27.4694 -10.3060 -10.3060 -9.1745 -9.1745 -9.1671 -9.1671 -0.6802 -0.6802 -0.6678 -0.6678 -0.0073 -0.0073 0.0267 0.0267 0.0298 0.0298 4.3657 4.3657 8.6513 8.6513 8.7907 8.7907 9.4657 9.4657 11.3855 11.3855 11.4200 11.4200 k = 0.2647 0.2647 0.2647 ( 1860 PWs) bands (ev): -27.4686 -27.4686 -10.3092 -10.3092 -9.1782 -9.1782 -9.1711 -9.1711 -0.6801 -0.6801 -0.6666 -0.6666 -0.0102 -0.0102 0.0298 0.0298 0.0332 0.0332 4.4506 4.4506 8.5989 8.5989 8.7386 8.7386 9.4762 9.4762 11.3960 11.3960 11.4316 11.4316 k = 0.2721 0.2721 0.2721 ( 1848 PWs) bands (ev): -27.4678 -27.4678 -10.3125 -10.3125 -9.1819 -9.1819 -9.1751 -9.1751 -0.6799 -0.6799 -0.6655 -0.6655 -0.0129 -0.0129 0.0330 0.0330 0.0367 0.0367 4.5353 4.5353 8.5456 8.5456 8.6853 8.6853 9.4924 9.4924 11.4109 11.4109 11.4480 11.4480 k = 0.2794 0.2794 0.2794 ( 1854 PWs) bands (ev): -27.4670 -27.4670 -10.3156 -10.3156 -9.1855 -9.1855 -9.1791 -9.1791 -0.6797 -0.6797 -0.6644 -0.6644 -0.0156 -0.0156 0.0363 0.0363 0.0401 0.0401 4.6199 4.6199 8.4915 8.4915 8.6309 8.6309 9.5137 9.5137 11.4301 11.4301 11.4691 11.4691 k = 0.2868 0.2868 0.2868 ( 1848 PWs) bands (ev): -27.4662 -27.4662 -10.3188 -10.3188 -9.1890 -9.1890 -9.1831 -9.1831 -0.6794 -0.6794 -0.6633 -0.6633 -0.0182 -0.0182 0.0397 0.0397 0.0437 0.0437 4.7044 4.7044 8.4369 8.4369 8.5758 8.5758 9.5394 9.5394 11.4536 11.4536 11.4947 11.4947 k = 0.2941 0.2941 0.2941 ( 1848 PWs) bands (ev): -27.4654 -27.4654 -10.3219 -10.3219 -9.1925 -9.1925 -9.1870 -9.1870 -0.6791 -0.6791 -0.6623 -0.6623 -0.0206 -0.0206 0.0431 0.0431 0.0472 0.0472 4.7887 4.7887 8.3819 8.3819 8.5202 8.5202 9.5690 9.5690 11.4811 11.4811 11.5247 11.5247 k = 0.3015 0.3015 0.3015 ( 1851 PWs) bands (ev): -27.4646 -27.4646 -10.3249 -10.3249 -9.1960 -9.1960 -9.1908 -9.1908 -0.6787 -0.6787 -0.6613 -0.6613 -0.0229 -0.0229 0.0466 0.0466 0.0508 0.0508 4.8728 4.8728 8.3268 8.3268 8.4643 8.4643 9.6012 9.6012 11.5124 11.5124 11.5588 11.5588 k = 0.3088 0.3088 0.3088 ( 1836 PWs) bands (ev): -27.4639 -27.4639 -10.3279 -10.3279 -9.1993 -9.1993 -9.1946 -9.1946 -0.6781 -0.6781 -0.6603 -0.6603 -0.0250 -0.0250 0.0502 0.0502 0.0544 0.0544 4.9567 4.9567 8.2718 8.2718 8.4084 8.4084 9.6350 9.6350 11.5475 11.5475 11.5968 11.5968 k = 0.3162 0.3162 0.3162 ( 1836 PWs) bands (ev): -27.4631 -27.4631 -10.3308 -10.3308 -9.2026 -9.2026 -9.1983 -9.1983 -0.6775 -0.6775 -0.6594 -0.6594 -0.0270 -0.0270 0.0538 0.0538 0.0580 0.0580 5.0406 5.0406 8.2171 8.2171 8.3528 8.3528 9.6688 9.6688 11.5861 11.5861 11.6386 11.6386 k = 0.3235 0.3235 0.3235 ( 1830 PWs) bands (ev): -27.4624 -27.4624 -10.3337 -10.3337 -9.2058 -9.2058 -9.2019 -9.2019 -0.6767 -0.6767 -0.6585 -0.6585 -0.0288 -0.0288 0.0574 0.0574 0.0616 0.0616 5.1245 5.1245 8.1630 8.1630 8.2976 8.2976 9.7005 9.7005 11.6279 11.6279 11.6838 11.6838 k = 0.3309 0.3309 0.3309 ( 1830 PWs) bands (ev): -27.4617 -27.4617 -10.3365 -10.3365 -9.2089 -9.2089 -9.2054 -9.2054 -0.6758 -0.6758 -0.6577 -0.6577 -0.0305 -0.0305 0.0610 0.0610 0.0652 0.0652 5.2084 5.2084 8.1096 8.1096 8.2432 8.2432 9.7280 9.7280 11.6728 11.6728 11.7322 11.7322 k = 0.3382 0.3382 0.3382 ( 1842 PWs) bands (ev): -27.4610 -27.4610 -10.3392 -10.3392 -9.2120 -9.2120 -9.2088 -9.2088 -0.6748 -0.6748 -0.6569 -0.6569 -0.0320 -0.0320 0.0646 0.0646 0.0687 0.0687 5.2926 5.2926 8.0572 8.0572 8.1896 8.1896 9.7482 9.7482 11.7203 11.7203 11.7837 11.7837 k = 0.3456 0.3456 0.3456 ( 1842 PWs) bands (ev): -27.4603 -27.4603 -10.3418 -10.3418 -9.2150 -9.2150 -9.2121 -9.2121 -0.6737 -0.6737 -0.6562 -0.6562 -0.0333 -0.0333 0.0682 0.0682 0.0722 0.0722 5.3771 5.3771 8.0059 8.0059 8.1371 8.1371 9.7581 9.7581 11.7698 11.7698 11.8380 11.8380 k = 0.3529 0.3529 0.3529 ( 1848 PWs) bands (ev): -27.4597 -27.4597 -10.3444 -10.3444 -9.2178 -9.2178 -9.2153 -9.2153 -0.6725 -0.6725 -0.6555 -0.6555 -0.0345 -0.0345 0.0718 0.0718 0.0756 0.0756 5.4620 5.4620 7.9558 7.9558 8.0860 8.0860 9.7542 9.7542 11.8188 11.8188 11.8948 11.8948 k = 0.3603 0.3603 0.3603 ( 1848 PWs) bands (ev): -27.4591 -27.4591 -10.3468 -10.3468 -9.2206 -9.2206 -9.2184 -9.2184 -0.6712 -0.6712 -0.6548 -0.6548 -0.0356 -0.0356 0.0753 0.0753 0.0790 0.0790 5.5476 5.5476 7.9072 7.9072 8.0363 8.0363 9.7336 9.7336 11.8446 11.8446 11.9090 11.9090 k = 0.3676 0.3676 0.3676 ( 1845 PWs) bands (ev): -27.4585 -27.4585 -10.3492 -10.3492 -9.2233 -9.2233 -9.2214 -9.2214 -0.6698 -0.6698 -0.6541 -0.6541 -0.0364 -0.0364 0.0789 0.0789 0.0824 0.0824 5.6340 5.6340 7.8603 7.8603 7.9882 7.9882 9.6942 9.6942 11.8174 11.8174 11.9485 11.9485 k = 0.3750 0.3750 0.3750 ( 1854 PWs) bands (ev): -27.4579 -27.4579 -10.3515 -10.3515 -9.2259 -9.2259 -9.2242 -9.2242 -0.6683 -0.6683 -0.6535 -0.6535 -0.0372 -0.0372 0.0823 0.0823 0.0856 0.0856 5.7213 5.7213 7.8151 7.8151 7.9419 7.9419 9.6353 9.6353 11.8010 11.8010 12.0049 12.0049 k = 0.3824 0.3824 0.3824 ( 1851 PWs) bands (ev): -27.4573 -27.4573 -10.3536 -10.3536 -9.2283 -9.2283 -9.2269 -9.2269 -0.6667 -0.6667 -0.6529 -0.6529 -0.0378 -0.0378 0.0856 0.0856 0.0887 0.0887 5.8097 5.8097 7.7718 7.7718 7.8975 7.8975 9.5580 9.5580 11.8071 11.8071 12.0649 12.0649 k = 0.3897 0.3897 0.3897 ( 1845 PWs) bands (ev): -27.4568 -27.4568 -10.3557 -10.3557 -9.2307 -9.2307 -9.2295 -9.2295 -0.6651 -0.6651 -0.6523 -0.6523 -0.0383 -0.0383 0.0889 0.0889 0.0918 0.0918 5.8993 5.8993 7.7305 7.7305 7.8552 7.8552 9.4642 9.4642 11.8347 11.8347 12.1268 12.1268 k = 0.3971 0.3971 0.3971 ( 1844 PWs) bands (ev): -27.4563 -27.4563 -10.3576 -10.3576 -9.2329 -9.2329 -9.2319 -9.2319 -0.6634 -0.6634 -0.6518 -0.6518 -0.0386 -0.0386 0.0921 0.0921 0.0947 0.0947 5.9904 5.9904 7.6913 7.6913 7.8151 7.8151 9.3568 9.3568 11.8808 11.8808 12.1898 12.1898 k = 0.4044 0.4044 0.4044 ( 1844 PWs) bands (ev): -27.4558 -27.4558 -10.3595 -10.3595 -9.2350 -9.2350 -9.2342 -9.2342 -0.6618 -0.6618 -0.6513 -0.6513 -0.0389 -0.0389 0.0951 0.0951 0.0975 0.0975 6.0831 6.0831 7.6544 7.6544 7.7773 7.7773 9.2389 9.2389 11.9418 11.9418 12.2538 12.2538 k = 0.4118 0.4118 0.4118 ( 1847 PWs) bands (ev): -27.4554 -27.4554 -10.3612 -10.3612 -9.2370 -9.2370 -9.2363 -9.2363 -0.6601 -0.6601 -0.6509 -0.6509 -0.0391 -0.0391 0.0980 0.0980 0.1001 0.1001 6.1775 6.1775 7.6199 7.6199 7.7418 7.7418 9.1129 9.1129 12.0143 12.0143 12.3182 12.3182 k = 0.4191 0.4191 0.4191 ( 1847 PWs) bands (ev): -27.4550 -27.4550 -10.3628 -10.3628 -9.2388 -9.2388 -9.2383 -9.2383 -0.6585 -0.6585 -0.6505 -0.6505 -0.0393 -0.0393 0.1007 0.1007 0.1026 0.1026 6.2738 6.2738 7.5878 7.5878 7.7089 7.7089 8.9814 8.9814 12.0951 12.0951 12.3828 12.3828 k = 0.4265 0.4265 0.4265 ( 1859 PWs) bands (ev): -27.4546 -27.4546 -10.3642 -10.3642 -9.2405 -9.2405 -9.2401 -9.2401 -0.6570 -0.6570 -0.6501 -0.6501 -0.0393 -0.0393 0.1033 0.1033 0.1048 0.1048 6.3721 6.3721 7.5582 7.5582 7.6785 7.6785 8.8462 8.8462 12.1811 12.1811 12.4474 12.4474 k = 0.4338 0.4338 0.4338 ( 1862 PWs) bands (ev): -27.4543 -27.4543 -10.3656 -10.3656 -9.2421 -9.2421 -9.2417 -9.2417 -0.6555 -0.6555 -0.6498 -0.6498 -0.0394 -0.0394 0.1057 0.1057 0.1069 0.1069 6.4725 6.4725 7.5313 7.5313 7.6508 7.6508 8.7087 8.7087 12.2690 12.2690 12.5117 12.5117 k = 0.4412 0.4412 0.4412 ( 1856 PWs) bands (ev): -27.4540 -27.4540 -10.3668 -10.3668 -9.2435 -9.2435 -9.2432 -9.2432 -0.6541 -0.6541 -0.6495 -0.6495 -0.0394 -0.0394 0.1079 0.1079 0.1089 0.1089 6.5751 6.5751 7.5070 7.5070 7.6258 7.6258 8.5702 8.5702 12.3559 12.3559 12.5756 12.5756 k = 0.4485 0.4485 0.4485 ( 1862 PWs) bands (ev): -27.4537 -27.4537 -10.3679 -10.3679 -9.2447 -9.2447 -9.2445 -9.2445 -0.6528 -0.6528 -0.6492 -0.6492 -0.0393 -0.0393 0.1098 0.1098 0.1106 0.1106 6.6800 6.6800 7.4856 7.4856 7.6037 7.6037 8.4317 8.4317 12.4385 12.4385 12.6391 12.6391 k = 0.4559 0.4559 0.4559 ( 1862 PWs) bands (ev): -27.4535 -27.4535 -10.3688 -10.3688 -9.2458 -9.2458 -9.2457 -9.2457 -0.6517 -0.6517 -0.6489 -0.6489 -0.0393 -0.0393 0.1115 0.1115 0.1121 0.1121 6.7872 6.7872 7.4670 7.4670 7.5843 7.5843 8.2939 8.2939 12.5136 12.5136 12.7019 12.7019 k = 0.4632 0.4632 0.4632 ( 1856 PWs) bands (ev): -27.4533 -27.4533 -10.3696 -10.3696 -9.2467 -9.2467 -9.2466 -9.2466 -0.6507 -0.6507 -0.6487 -0.6487 -0.0392 -0.0392 0.1130 0.1130 0.1135 0.1135 6.8966 6.8966 7.4515 7.4515 7.5679 7.5679 8.1574 8.1574 12.5785 12.5785 12.7630 12.7630 k = 0.4706 0.4706 0.4706 ( 1856 PWs) bands (ev): -27.4531 -27.4531 -10.3703 -10.3703 -9.2475 -9.2475 -9.2474 -9.2474 -0.6498 -0.6498 -0.6486 -0.6486 -0.0391 -0.0391 0.1143 0.1143 0.1145 0.1145 7.0079 7.0079 7.4393 7.4393 7.5544 7.5544 8.0227 8.0227 12.6320 12.6320 12.8200 12.8200 k = 0.4779 0.4779 0.4779 ( 1856 PWs) bands (ev): -27.4530 -27.4530 -10.3708 -10.3708 -9.2481 -9.2481 -9.2481 -9.2481 -0.6491 -0.6491 -0.6484 -0.6484 -0.0391 -0.0391 0.1152 0.1152 0.1154 0.1154 7.1203 7.1203 7.4310 7.4310 7.5439 7.5439 7.8905 7.8905 12.6734 12.6734 12.8697 12.8697 k = 0.4853 0.4853 0.4853 ( 1856 PWs) bands (ev): -27.4529 -27.4529 -10.3711 -10.3711 -9.2485 -9.2485 -9.2485 -9.2485 -0.6487 -0.6487 -0.6483 -0.6483 -0.0390 -0.0390 0.1159 0.1159 0.1160 0.1160 7.2308 7.2308 7.4293 7.4293 7.5363 7.5363 7.7615 7.7615 12.7028 12.7028 12.9083 12.9083 k = 0.4926 0.4926 0.4926 ( 1856 PWs) bands (ev): -27.4528 -27.4528 -10.3713 -10.3713 -9.2488 -9.2488 -9.2488 -9.2488 -0.6484 -0.6484 -0.6483 -0.6483 -0.0390 -0.0390 0.1163 0.1163 0.1164 0.1164 7.3243 7.3243 7.4477 7.4477 7.5318 7.5318 7.6373 7.6373 12.7205 12.7205 12.9329 12.9329 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -27.4528 -27.4528 -10.3714 -10.3714 -9.2489 -9.2489 -9.2489 -9.2489 -0.6483 -0.6483 -0.6483 -0.6483 -0.0390 -0.0390 0.1165 0.1165 0.1165 0.1165 7.3582 7.3582 7.5168 7.5168 7.5303 7.5303 7.5303 7.5303 12.7264 12.7264 12.9413 12.9413 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -27.4528 -27.4528 -10.3714 -10.3714 -9.2489 -9.2489 -9.2489 -9.2489 -0.6483 -0.6483 -0.6483 -0.6483 -0.0390 -0.0390 0.1165 0.1165 0.1165 0.1165 7.3582 7.3582 7.5168 7.5168 7.5303 7.5303 7.5303 7.5303 12.7264 12.7264 12.9413 12.9413 k = 0.4911 0.5000 0.4911 ( 1856 PWs) bands (ev): -27.4528 -27.4528 -10.3713 -10.3713 -9.2488 -9.2488 -9.2487 -9.2487 -0.6484 -0.6484 -0.6483 -0.6483 -0.0390 -0.0390 0.1163 0.1163 0.1164 0.1164 7.3250 7.3250 7.4481 7.4481 7.5316 7.5316 7.6364 7.6364 12.7205 12.7205 12.9317 12.9317 k = 0.4821 0.5000 0.4821 ( 1856 PWs) bands (ev): -27.4529 -27.4529 -10.3711 -10.3711 -9.2488 -9.2488 -9.2483 -9.2483 -0.6486 -0.6486 -0.6484 -0.6484 -0.0390 -0.0390 0.1158 0.1158 0.1162 0.1162 7.2330 7.2330 7.4291 7.4291 7.5357 7.5357 7.7597 7.7597 12.7026 12.7026 12.9038 12.9038 k = 0.4732 0.5000 0.4732 ( 1856 PWs) bands (ev): -27.4530 -27.4530 -10.3708 -10.3708 -9.2487 -9.2487 -9.2475 -9.2475 -0.6491 -0.6491 -0.6485 -0.6485 -0.0391 -0.0391 0.1149 0.1149 0.1158 0.1158 7.1241 7.1241 7.4300 7.4300 7.5426 7.5426 7.8882 7.8882 12.6710 12.6710 12.8605 12.8605 k = 0.4643 0.5000 0.4643 ( 1856 PWs) bands (ev): -27.4531 -27.4531 -10.3703 -10.3703 -9.2485 -9.2485 -9.2465 -9.2465 -0.6497 -0.6497 -0.6486 -0.6486 -0.0391 -0.0391 0.1136 0.1136 0.1153 0.1153 7.0135 7.0135 7.4371 7.4371 7.5522 7.5522 8.0202 8.0202 12.6245 12.6245 12.8056 12.8056 k = 0.4554 0.5000 0.4554 ( 1860 PWs) bands (ev): -27.4533 -27.4533 -10.3696 -10.3696 -9.2483 -9.2483 -9.2452 -9.2452 -0.6505 -0.6505 -0.6488 -0.6488 -0.0392 -0.0392 0.1120 0.1120 0.1146 0.1146 6.9042 6.9042 7.4477 7.4477 7.5644 7.5644 8.1552 8.1552 12.5622 12.5622 12.7431 12.7431 k = 0.4464 0.5000 0.4464 ( 1864 PWs) bands (ev): -27.4535 -27.4535 -10.3689 -10.3689 -9.2480 -9.2480 -9.2435 -9.2435 -0.6515 -0.6515 -0.6491 -0.6491 -0.0393 -0.0393 0.1101 0.1101 0.1138 0.1138 6.7971 6.7971 7.4608 7.4608 7.5795 7.5795 8.2927 8.2927 12.4855 12.4855 12.6757 12.6757 k = 0.4375 0.5000 0.4375 ( 1860 PWs) bands (ev): -27.4537 -27.4537 -10.3680 -10.3680 -9.2477 -9.2477 -9.2416 -9.2416 -0.6526 -0.6526 -0.6494 -0.6494 -0.0394 -0.0394 0.1078 0.1078 0.1128 0.1128 6.6927 6.6927 7.4759 7.4759 7.5973 7.5973 8.4326 8.4326 12.3972 12.3972 12.6050 12.6050 k = 0.4286 0.5000 0.4286 ( 1864 PWs) bands (ev): -27.4540 -27.4540 -10.3669 -10.3669 -9.2474 -9.2474 -9.2395 -9.2395 -0.6538 -0.6538 -0.6497 -0.6497 -0.0394 -0.0394 0.1053 0.1053 0.1117 0.1117 6.5911 6.5911 7.4923 7.4923 7.6180 7.6180 8.5746 8.5746 12.3008 12.3008 12.5315 12.5315 k = 0.4196 0.5000 0.4196 ( 1852 PWs) bands (ev): -27.4543 -27.4543 -10.3658 -10.3658 -9.2470 -9.2470 -9.2370 -9.2370 -0.6551 -0.6551 -0.6501 -0.6501 -0.0395 -0.0395 0.1025 0.1025 0.1106 0.1106 6.4924 6.4924 7.5097 7.5097 7.6417 7.6417 8.7185 8.7185 12.1997 12.1997 12.4556 12.4556 k = 0.4107 0.5000 0.4107 ( 1844 PWs) bands (ev): -27.4546 -27.4546 -10.3645 -10.3645 -9.2466 -9.2466 -9.2343 -9.2343 -0.6566 -0.6566 -0.6505 -0.6505 -0.0395 -0.0395 0.0995 0.0995 0.1093 0.1093 6.3966 6.3966 7.5273 7.5273 7.6685 7.6685 8.8640 8.8640 12.0966 12.0966 12.3777 12.3777 k = 0.4018 0.5000 0.4018 ( 1844 PWs) bands (ev): -27.4549 -27.4549 -10.3631 -10.3631 -9.2461 -9.2461 -9.2314 -9.2314 -0.6582 -0.6582 -0.6509 -0.6509 -0.0395 -0.0395 0.0961 0.0961 0.1078 0.1078 6.3038 6.3038 7.5444 7.5444 7.6986 7.6986 9.0109 9.0109 11.9937 11.9937 12.2982 12.2982 k = 0.3929 0.5000 0.3929 ( 1844 PWs) bands (ev): -27.4553 -27.4553 -10.3616 -10.3616 -9.2456 -9.2456 -9.2281 -9.2281 -0.6598 -0.6598 -0.6514 -0.6514 -0.0395 -0.0395 0.0926 0.0926 0.1063 0.1063 6.2140 6.2140 7.5604 7.5604 7.7321 7.7321 9.1588 9.1588 11.8931 11.8931 12.2176 12.2176 k = 0.3839 0.5000 0.3839 ( 1844 PWs) bands (ev): -27.4557 -27.4557 -10.3600 -10.3600 -9.2451 -9.2451 -9.2247 -9.2247 -0.6615 -0.6615 -0.6519 -0.6519 -0.0394 -0.0394 0.0889 0.0889 0.1047 0.1047 6.1272 6.1272 7.5745 7.5745 7.7690 7.7690 9.3074 9.3074 11.7964 11.7964 12.1363 12.1363 k = 0.3750 0.5000 0.3750 ( 1836 PWs) bands (ev): -27.4562 -27.4562 -10.3583 -10.3583 -9.2446 -9.2446 -9.2210 -9.2210 -0.6633 -0.6633 -0.6523 -0.6523 -0.0392 -0.0392 0.0850 0.0850 0.1030 0.1030 6.0433 6.0433 7.5862 7.5862 7.8093 7.8093 9.4561 9.4561 11.7050 11.7050 12.0546 12.0546 k = 0.3661 0.5000 0.3661 ( 1838 PWs) bands (ev): -27.4567 -27.4567 -10.3565 -10.3565 -9.2440 -9.2440 -9.2171 -9.2171 -0.6651 -0.6651 -0.6529 -0.6529 -0.0390 -0.0390 0.0809 0.0809 0.1012 0.1012 5.9625 5.9625 7.5946 7.5946 7.8530 7.8530 9.6045 9.6045 11.6203 11.6203 11.9729 11.9729 k = 0.3571 0.5000 0.3571 ( 1842 PWs) bands (ev): -27.4572 -27.4572 -10.3546 -10.3546 -9.2433 -9.2433 -9.2130 -9.2130 -0.6669 -0.6669 -0.6534 -0.6534 -0.0387 -0.0387 0.0767 0.0767 0.0994 0.0994 5.8846 5.8846 7.5992 7.5992 7.8999 7.8999 9.7517 9.7517 11.5433 11.5433 11.8914 11.8914 k = 0.3482 0.5000 0.3482 ( 1842 PWs) bands (ev): -27.4577 -27.4577 -10.3526 -10.3526 -9.2427 -9.2427 -9.2087 -9.2087 -0.6687 -0.6687 -0.6540 -0.6540 -0.0384 -0.0384 0.0724 0.0724 0.0975 0.0975 5.8097 5.8097 7.5994 7.5994 7.9501 7.9501 9.8971 9.8971 11.4752 11.4752 11.8104 11.8104 k = 0.3393 0.5000 0.3393 ( 1848 PWs) bands (ev): -27.4582 -27.4582 -10.3506 -10.3506 -9.2420 -9.2420 -9.2042 -9.2042 -0.6705 -0.6705 -0.6546 -0.6546 -0.0379 -0.0379 0.0679 0.0679 0.0955 0.0955 5.7377 5.7377 7.5945 7.5945 8.0032 8.0032 10.0395 10.0395 11.4168 11.4168 11.7301 11.7301 k = 0.3304 0.5000 0.3304 ( 1848 PWs) bands (ev): -27.4588 -27.4588 -10.3486 -10.3486 -9.2413 -9.2413 -9.1996 -9.1996 -0.6722 -0.6722 -0.6552 -0.6552 -0.0373 -0.0373 0.0635 0.0635 0.0936 0.0936 5.6686 5.6686 7.5842 7.5842 8.0593 8.0593 10.1777 10.1777 11.3691 11.3691 11.6507 11.6507 k = 0.3214 0.5000 0.3214 ( 1840 PWs) bands (ev): -27.4593 -27.4593 -10.3464 -10.3464 -9.2405 -9.2405 -9.1948 -9.1948 -0.6739 -0.6739 -0.6558 -0.6558 -0.0366 -0.0366 0.0591 0.0591 0.0916 0.0916 5.6024 5.6024 7.5679 7.5679 8.1182 8.1182 10.3102 10.3102 11.3325 11.3325 11.5724 11.5724 k = 0.3125 0.5000 0.3125 ( 1840 PWs) bands (ev): -27.4599 -27.4599 -10.3443 -10.3443 -9.2398 -9.2398 -9.1898 -9.1898 -0.6755 -0.6755 -0.6563 -0.6563 -0.0359 -0.0359 0.0547 0.0547 0.0895 0.0895 5.5390 5.5390 7.5454 7.5454 8.1797 8.1797 10.4354 10.4354 11.3075 11.3075 11.4954 11.4954 k = 0.3036 0.5000 0.3036 ( 1832 PWs) bands (ev): -27.4605 -27.4605 -10.3421 -10.3421 -9.2390 -9.2390 -9.1848 -9.1848 -0.6770 -0.6770 -0.6569 -0.6569 -0.0349 -0.0349 0.0503 0.0503 0.0875 0.0875 5.4784 5.4784 7.5167 7.5167 8.2439 8.2439 10.5514 10.5514 11.2940 11.2940 11.4202 11.4202 k = 0.2946 0.5000 0.2946 ( 1832 PWs) bands (ev): -27.4611 -27.4611 -10.3398 -10.3398 -9.2382 -9.2382 -9.1796 -9.1796 -0.6785 -0.6785 -0.6575 -0.6575 -0.0339 -0.0339 0.0459 0.0459 0.0855 0.0855 5.4206 5.4206 7.4817 7.4817 8.3104 8.3104 10.6560 10.6560 11.2900 11.2900 11.3490 11.3490 k = 0.2857 0.5000 0.2857 ( 1832 PWs) bands (ev): -27.4618 -27.4618 -10.3376 -10.3376 -9.2374 -9.2374 -9.1743 -9.1743 -0.6799 -0.6799 -0.6580 -0.6580 -0.0328 -0.0328 0.0417 0.0417 0.0834 0.0834 5.3654 5.3654 7.4406 7.4406 8.3793 8.3793 10.7476 10.7476 11.2630 11.2630 11.3143 11.3143 k = 0.2768 0.5000 0.2768 ( 1842 PWs) bands (ev): -27.4624 -27.4624 -10.3353 -10.3353 -9.2366 -9.2366 -9.1690 -9.1690 -0.6812 -0.6812 -0.6585 -0.6585 -0.0315 -0.0315 0.0375 0.0375 0.0813 0.0813 5.3130 5.3130 7.3937 7.3937 8.4504 8.4504 10.8245 10.8245 11.1964 11.1965 11.3324 11.3324 k = 0.2679 0.5000 0.2679 ( 1836 PWs) bands (ev): -27.4630 -27.4630 -10.3331 -10.3331 -9.2358 -9.2358 -9.1636 -9.1636 -0.6824 -0.6824 -0.6590 -0.6590 -0.0301 -0.0301 0.0335 0.0335 0.0794 0.0794 5.2631 5.2631 7.3416 7.3416 8.5236 8.5236 10.8858 10.8858 11.1283 11.1283 11.3653 11.3653 k = 0.2589 0.5000 0.2589 ( 1848 PWs) bands (ev): -27.4637 -27.4637 -10.3308 -10.3308 -9.2349 -9.2349 -9.1581 -9.1581 -0.6835 -0.6835 -0.6595 -0.6595 -0.0287 -0.0287 0.0296 0.0296 0.0773 0.0773 5.2158 5.2158 7.2847 7.2847 8.5987 8.5987 10.9305 10.9305 11.0629 11.0629 11.4092 11.4092 k = 0.2500 0.5000 0.2500 ( 1856 PWs) bands (ev): -27.4643 -27.4643 -10.3286 -10.3286 -9.2341 -9.2341 -9.1526 -9.1526 -0.6845 -0.6845 -0.6599 -0.6599 -0.0272 -0.0272 0.0260 0.0260 0.0754 0.0754 5.1710 5.1710 7.2237 7.2237 8.6757 8.6757 10.9512 10.9512 11.0090 11.0090 11.4631 11.4631 k = 0.2411 0.5000 0.2411 ( 1848 PWs) bands (ev): -27.4650 -27.4650 -10.3264 -10.3264 -9.2332 -9.2332 -9.1472 -9.1472 -0.6853 -0.6853 -0.6603 -0.6603 -0.0255 -0.0255 0.0226 0.0226 0.0735 0.0735 5.1286 5.1286 7.1592 7.1592 8.7543 8.7543 10.9161 10.9161 10.9998 10.9998 11.5262 11.5262 k = 0.2321 0.5000 0.2321 ( 1848 PWs) bands (ev): -27.4656 -27.4656 -10.3242 -10.3242 -9.2324 -9.2324 -9.1417 -9.1417 -0.6861 -0.6861 -0.6606 -0.6606 -0.0239 -0.0239 0.0194 0.0194 0.0717 0.0717 5.0886 5.0886 7.0919 7.0919 8.8344 8.8344 10.8578 10.8578 11.0045 11.0045 11.5976 11.5976 k = 0.2232 0.5000 0.2232 ( 1844 PWs) bands (ev): -27.4663 -27.4663 -10.3221 -10.3221 -9.2315 -9.2315 -9.1362 -9.1362 -0.6868 -0.6868 -0.6608 -0.6608 -0.0223 -0.0223 0.0166 0.0166 0.0699 0.0699 5.0510 5.0510 7.0225 7.0225 8.9159 8.9159 10.7982 10.7982 11.0032 11.0032 11.6765 11.6765 k = 0.2143 0.5000 0.2143 ( 1842 PWs) bands (ev): -27.4669 -27.4669 -10.3200 -10.3200 -9.2306 -9.2306 -9.1308 -9.1308 -0.6875 -0.6875 -0.6610 -0.6610 -0.0207 -0.0207 0.0142 0.0142 0.0682 0.0682 5.0156 5.0156 6.9515 6.9515 8.9985 8.9985 10.7398 10.7398 10.9950 10.9950 11.7622 11.7622 k = 0.2054 0.5000 0.2054 ( 1846 PWs) bands (ev): -27.4675 -27.4675 -10.3179 -10.3179 -9.2298 -9.2298 -9.1254 -9.1254 -0.6880 -0.6880 -0.6611 -0.6611 -0.0193 -0.0193 0.0122 0.0122 0.0665 0.0665 4.9824 4.9824 6.8796 6.8796 9.0822 9.0822 10.6832 10.6832 10.9811 10.9811 11.8538 11.8538 k = 0.1964 0.5000 0.1964 ( 1846 PWs) bands (ev): -27.4681 -27.4681 -10.3159 -10.3159 -9.2289 -9.2289 -9.1202 -9.1202 -0.6886 -0.6886 -0.6611 -0.6611 -0.0181 -0.0181 0.0107 0.0107 0.0649 0.0649 4.9513 4.9513 6.8074 6.8074 9.1666 9.1666 10.6284 10.6284 10.9627 10.9627 11.9504 11.9504 k = 0.1875 0.5000 0.1875 ( 1852 PWs) bands (ev): -27.4687 -27.4687 -10.3140 -10.3140 -9.2281 -9.2281 -9.1150 -9.1150 -0.6891 -0.6891 -0.6610 -0.6610 -0.0173 -0.0173 0.0099 0.0099 0.0634 0.0634 4.9222 4.9222 6.7353 6.7353 9.2516 9.2516 10.5757 10.5757 10.9406 10.9406 12.0512 12.0512 k = 0.1786 0.5000 0.1786 ( 1852 PWs) bands (ev): -27.4693 -27.4693 -10.3121 -10.3121 -9.2273 -9.2273 -9.1099 -9.1099 -0.6895 -0.6895 -0.6609 -0.6609 -0.0168 -0.0168 0.0097 0.0097 0.0619 0.0619 4.8952 4.8952 6.6638 6.6638 9.3369 9.3369 10.5251 10.5251 10.9160 10.9160 12.1552 12.1552 k = 0.1696 0.5000 0.1696 ( 1852 PWs) bands (ev): -27.4699 -27.4699 -10.3103 -10.3103 -9.2265 -9.2265 -9.1049 -9.1049 -0.6899 -0.6899 -0.6606 -0.6606 -0.0167 -0.0167 0.0102 0.0102 0.0606 0.0606 4.8700 4.8700 6.5935 6.5935 9.4222 9.4222 10.4766 10.4766 10.8895 10.8895 12.2615 12.2615 k = 0.1607 0.5000 0.1607 ( 1852 PWs) bands (ev): -27.4705 -27.4705 -10.3086 -10.3086 -9.2257 -9.2257 -9.1001 -9.1001 -0.6903 -0.6903 -0.6603 -0.6603 -0.0170 -0.0170 0.0113 0.0113 0.0593 0.0593 4.8468 4.8468 6.5246 6.5246 9.5074 9.5074 10.4304 10.4304 10.8617 10.8617 12.3692 12.3692 k = 0.1518 0.5000 0.1518 ( 1852 PWs) bands (ev): -27.4710 -27.4710 -10.3069 -10.3069 -9.2249 -9.2249 -9.0955 -9.0955 -0.6907 -0.6907 -0.6598 -0.6598 -0.0176 -0.0176 0.0129 0.0129 0.0581 0.0581 4.8252 4.8252 6.4576 6.4576 9.5919 9.5919 10.3865 10.3865 10.8333 10.8333 12.4772 12.4772 k = 0.1429 0.5000 0.1429 ( 1848 PWs) bands (ev): -27.4715 -27.4715 -10.3054 -10.3054 -9.2242 -9.2242 -9.0910 -9.0910 -0.6911 -0.6911 -0.6593 -0.6593 -0.0182 -0.0182 0.0148 0.0148 0.0569 0.0569 4.8054 4.8054 6.3928 6.3928 9.6756 9.6756 10.3448 10.3448 10.8046 10.8046 12.5847 12.5847 k = 0.1339 0.5000 0.1339 ( 1860 PWs) bands (ev): -27.4720 -27.4720 -10.3039 -10.3039 -9.2235 -9.2235 -9.0867 -9.0867 -0.6916 -0.6916 -0.6588 -0.6588 -0.0191 -0.0191 0.0169 0.0169 0.0559 0.0559 4.7872 4.7872 6.3306 6.3306 9.7580 9.7580 10.3055 10.3055 10.7762 10.7762 12.6905 12.6905 k = 0.1250 0.5000 0.1250 ( 1852 PWs) bands (ev): -27.4725 -27.4725 -10.3025 -10.3025 -9.2228 -9.2228 -9.0827 -9.0827 -0.6919 -0.6919 -0.6582 -0.6582 -0.0198 -0.0198 0.0192 0.0192 0.0549 0.0549 4.7706 4.7706 6.2711 6.2711 9.8387 9.8387 10.2685 10.2685 10.7483 10.7483 12.7936 12.7936 k = 0.1161 0.5000 0.1161 ( 1856 PWs) bands (ev): -27.4729 -27.4729 -10.3012 -10.3012 -9.2222 -9.2222 -9.0788 -9.0788 -0.6923 -0.6923 -0.6575 -0.6575 -0.0206 -0.0206 0.0216 0.0216 0.0541 0.0541 4.7555 4.7555 6.2147 6.2147 9.9172 9.9172 10.2340 10.2340 10.7214 10.7214 12.8929 12.8929 k = 0.1071 0.5000 0.1071 ( 1852 PWs) bands (ev): -27.4733 -27.4733 -10.3000 -10.3000 -9.2215 -9.2215 -9.0752 -9.0752 -0.6927 -0.6927 -0.6568 -0.6568 -0.0213 -0.0213 0.0240 0.0240 0.0533 0.0533 4.7418 4.7418 6.1615 6.1615 9.9931 9.9931 10.2019 10.2019 10.6957 10.6957 12.9874 12.9874 k = 0.0982 0.5000 0.0982 ( 1856 PWs) bands (ev): -27.4737 -27.4737 -10.2988 -10.2988 -9.2210 -9.2210 -9.0718 -9.0718 -0.6930 -0.6930 -0.6562 -0.6562 -0.0219 -0.0219 0.0263 0.0263 0.0526 0.0526 4.7294 4.7294 6.1119 6.1119 10.0657 10.0657 10.1724 10.1724 10.6715 10.6715 13.0762 13.0762 k = 0.0893 0.5000 0.0893 ( 1852 PWs) bands (ev): -27.4741 -27.4741 -10.2978 -10.2978 -9.2204 -9.2204 -9.0686 -9.0686 -0.6934 -0.6934 -0.6555 -0.6555 -0.0225 -0.0225 0.0286 0.0286 0.0519 0.0519 4.7184 4.7184 6.0659 6.0659 10.1327 10.1327 10.1471 10.1471 10.6490 10.6490 13.1584 13.1584 k = 0.0804 0.5000 0.0804 ( 1854 PWs) bands (ev): -27.4744 -27.4744 -10.2969 -10.2969 -9.2199 -9.2199 -9.0658 -9.0658 -0.6937 -0.6937 -0.6548 -0.6548 -0.0230 -0.0230 0.0307 0.0307 0.0514 0.0514 4.7086 4.7086 6.0238 6.0238 10.1200 10.1200 10.1994 10.1994 10.6287 10.6287 13.2334 13.2334 k = 0.0714 0.5000 0.0714 ( 1858 PWs) bands (ev): -27.4747 -27.4747 -10.2960 -10.2960 -9.2195 -9.2195 -9.0632 -9.0632 -0.6940 -0.6940 -0.6542 -0.6542 -0.0234 -0.0234 0.0327 0.0327 0.0509 0.0509 4.7000 4.7000 5.9858 5.9858 10.0980 10.0980 10.2584 10.2584 10.6108 10.6108 13.3005 13.3005 k = 0.0625 0.5000 0.0625 ( 1848 PWs) bands (ev): -27.4750 -27.4750 -10.2953 -10.2953 -9.2191 -9.2191 -9.0609 -9.0609 -0.6943 -0.6943 -0.6536 -0.6536 -0.0237 -0.0237 0.0346 0.0346 0.0505 0.0505 4.6925 4.6925 5.9519 5.9519 10.0785 10.0785 10.3112 10.3112 10.5957 10.5957 13.3595 13.3595 k = 0.0536 0.5000 0.0536 ( 1848 PWs) bands (ev): -27.4752 -27.4752 -10.2946 -10.2946 -9.2187 -9.2187 -9.0588 -9.0588 -0.6946 -0.6946 -0.6530 -0.6530 -0.0240 -0.0240 0.0362 0.0362 0.0502 0.0502 4.6861 4.6861 5.9222 5.9222 10.0616 10.0616 10.3570 10.3570 10.5840 10.5840 13.4103 13.4103 k = 0.0446 0.5000 0.0446 ( 1852 PWs) bands (ev): -27.4754 -27.4754 -10.2941 -10.2941 -9.2184 -9.2184 -9.0571 -9.0571 -0.6948 -0.6948 -0.6526 -0.6526 -0.0243 -0.0243 0.0376 0.0376 0.0499 0.0499 4.6808 4.6808 5.8970 5.8970 10.0472 10.0472 10.3945 10.3945 10.5763 10.5763 13.4527 13.4527 k = 0.0357 0.5000 0.0357 ( 1856 PWs) bands (ev): -27.4756 -27.4756 -10.2937 -10.2937 -9.2182 -9.2182 -9.0557 -9.0557 -0.6950 -0.6950 -0.6522 -0.6522 -0.0245 -0.0245 0.0388 0.0388 0.0497 0.0497 4.6765 4.6765 5.8762 5.8762 10.0354 10.0354 10.4228 10.4228 10.5732 10.5732 13.4870 13.4870 k = 0.0268 0.5000 0.0268 ( 1848 PWs) bands (ev): -27.4757 -27.4757 -10.2933 -10.2933 -9.2180 -9.2180 -9.0546 -9.0546 -0.6951 -0.6951 -0.6518 -0.6518 -0.0246 -0.0246 0.0397 0.0397 0.0496 0.0496 4.6732 4.6732 5.8600 5.8600 10.0262 10.0262 10.4418 10.4418 10.5743 10.5743 13.5134 13.5134 k = 0.0179 0.5000 0.0179 ( 1848 PWs) bands (ev): -27.4758 -27.4758 -10.2931 -10.2931 -9.2178 -9.2178 -9.0538 -9.0538 -0.6952 -0.6952 -0.6516 -0.6516 -0.0247 -0.0247 0.0403 0.0403 0.0495 0.0495 4.6708 4.6708 5.8483 5.8483 10.0196 10.0196 10.4527 10.4527 10.5780 10.5780 13.5320 13.5320 k = 0.0089 0.5000 0.0089 ( 1840 PWs) bands (ev): -27.4758 -27.4758 -10.2929 -10.2929 -9.2178 -9.2178 -9.0533 -9.0533 -0.6953 -0.6953 -0.6514 -0.6514 -0.0248 -0.0248 0.0408 0.0408 0.0494 0.0494 4.6694 4.6694 5.8413 5.8413 10.0157 10.0157 10.4580 10.4580 10.5816 10.5816 13.5431 13.5431 k = 0.0000 0.5000-0.0000 ( 1840 PWs) bands (ev): -27.4759 -27.4759 -10.2929 -10.2929 -9.2177 -9.2177 -9.0532 -9.0532 -0.6953 -0.6953 -0.6514 -0.6514 -0.0248 -0.0248 0.0409 0.0409 0.0494 0.0494 4.6689 4.6689 5.8390 5.8390 10.0144 10.0144 10.4595 10.4595 10.5831 10.5831 13.5468 13.5468 k = 0.5000 0.5000-0.0000 ( 1852 PWs) bands (ev): -27.4643 -27.4643 -10.3331 -10.3331 -9.2739 -9.2739 -9.1009 -9.1009 -0.7014 -0.7014 -0.6843 -0.6843 -0.0483 -0.0483 -0.0180 -0.0180 0.1033 0.1033 5.1416 5.1416 8.2111 8.2111 8.2625 8.2625 9.3923 9.3923 12.1259 12.1259 12.1349 12.1349 k = 0.5000 0.5000 0.0125 ( 1852 PWs) bands (ev): -27.4643 -27.4643 -10.3331 -10.3331 -9.2739 -9.2739 -9.1012 -9.1012 -0.7013 -0.7013 -0.6843 -0.6843 -0.0482 -0.0482 -0.0178 -0.0178 0.1033 0.1033 5.1430 5.1430 8.2096 8.2096 8.2612 8.2612 9.3954 9.3954 12.1268 12.1268 12.1361 12.1361 k = 0.5000 0.5000 0.0250 ( 1852 PWs) bands (ev): -27.4642 -27.4642 -10.3333 -10.3333 -9.2737 -9.2737 -9.1019 -9.1019 -0.7010 -0.7010 -0.6841 -0.6841 -0.0482 -0.0482 -0.0172 -0.0172 0.1033 0.1033 5.1470 5.1470 8.2053 8.2053 8.2574 8.2574 9.4045 9.4045 12.1294 12.1294 12.1394 12.1394 k = 0.5000 0.5000 0.0375 ( 1844 PWs) bands (ev): -27.4641 -27.4641 -10.3335 -10.3335 -9.2736 -9.2736 -9.1032 -9.1032 -0.7005 -0.7005 -0.6838 -0.6838 -0.0481 -0.0481 -0.0163 -0.0163 0.1034 0.1034 5.1538 5.1538 8.1983 8.1983 8.2510 8.2510 9.4198 9.4198 12.1337 12.1337 12.1449 12.1449 k = 0.5000 0.5000 0.0500 ( 1836 PWs) bands (ev): -27.4640 -27.4640 -10.3338 -10.3338 -9.2733 -9.2733 -9.1049 -9.1049 -0.6998 -0.6998 -0.6833 -0.6833 -0.0479 -0.0479 -0.0150 -0.0150 0.1035 0.1035 5.1634 5.1634 8.1884 8.1884 8.2422 8.2422 9.4411 9.4411 12.1396 12.1396 12.1526 12.1526 k = 0.5000 0.5000 0.0625 ( 1836 PWs) bands (ev): -27.4639 -27.4639 -10.3343 -10.3343 -9.2729 -9.2729 -9.1071 -9.1071 -0.6989 -0.6989 -0.6827 -0.6827 -0.0477 -0.0477 -0.0133 -0.0133 0.1037 0.1037 5.1757 5.1757 8.1760 8.1760 8.2309 8.2309 9.4684 9.4684 12.1473 12.1473 12.1624 12.1624 k = 0.5000 0.5000 0.0750 ( 1852 PWs) bands (ev): -27.4637 -27.4637 -10.3348 -10.3348 -9.2725 -9.2725 -9.1097 -9.1097 -0.6979 -0.6979 -0.6821 -0.6821 -0.0476 -0.0476 -0.0113 -0.0113 0.1038 0.1038 5.1907 5.1907 8.1610 8.1610 8.2174 8.2174 9.5017 9.5017 12.1566 12.1566 12.1743 12.1743 k = 0.5000 0.5000 0.0875 ( 1844 PWs) bands (ev): -27.4635 -27.4635 -10.3354 -10.3354 -9.2721 -9.2721 -9.1127 -9.1127 -0.6966 -0.6966 -0.6813 -0.6813 -0.0473 -0.0473 -0.0090 -0.0090 0.1040 0.1040 5.2085 5.2085 8.1436 8.1436 8.2017 8.2017 9.5410 9.5410 12.1676 12.1676 12.1882 12.1882 k = 0.5000 0.5000 0.1000 ( 1844 PWs) bands (ev): -27.4632 -27.4632 -10.3361 -10.3361 -9.2715 -9.2715 -9.1162 -9.1162 -0.6952 -0.6952 -0.6804 -0.6804 -0.0471 -0.0471 -0.0063 -0.0063 0.1042 0.1042 5.2290 5.2290 8.1239 8.1239 8.1840 8.1840 9.5863 9.5863 12.1801 12.1801 12.2040 12.2040 k = 0.5000 0.5000 0.1125 ( 1844 PWs) bands (ev): -27.4629 -27.4629 -10.3369 -10.3369 -9.2709 -9.2709 -9.1201 -9.1201 -0.6937 -0.6937 -0.6794 -0.6794 -0.0468 -0.0468 -0.0033 -0.0033 0.1045 0.1045 5.2524 5.2524 8.1022 8.1022 8.1644 8.1644 9.6374 9.6374 12.1941 12.1941 12.2215 12.2215 k = 0.5000 0.5000 0.1250 ( 1836 PWs) bands (ev): -27.4626 -27.4626 -10.3378 -10.3378 -9.2702 -9.2702 -9.1243 -9.1243 -0.6920 -0.6920 -0.6783 -0.6783 -0.0465 -0.0465 0.0001 0.0001 0.1048 0.1048 5.2786 5.2786 8.0786 8.0786 8.1430 8.1430 9.6943 9.6943 12.2097 12.2097 12.2407 12.2407 k = 0.5000 0.5000 0.1375 ( 1844 PWs) bands (ev): -27.4623 -27.4623 -10.3388 -10.3388 -9.2695 -9.2695 -9.1288 -9.1288 -0.6902 -0.6902 -0.6772 -0.6772 -0.0462 -0.0462 0.0037 0.0037 0.1051 0.1051 5.3076 5.3076 8.0533 8.0533 8.1201 8.1201 9.7570 9.7570 12.2267 12.2267 12.2576 12.2576 k = 0.5000 0.5000 0.1500 ( 1844 PWs) bands (ev): -27.4619 -27.4619 -10.3398 -10.3398 -9.2688 -9.2688 -9.1336 -9.1336 -0.6884 -0.6884 -0.6760 -0.6760 -0.0458 -0.0458 0.0076 0.0076 0.1054 0.1054 5.3395 5.3395 8.0266 8.0266 8.0958 8.0958 9.8253 9.8253 12.1032 12.1032 12.2450 12.2450 k = 0.5000 0.5000 0.1625 ( 1844 PWs) bands (ev): -27.4616 -27.4616 -10.3409 -10.3409 -9.2679 -9.2679 -9.1387 -9.1387 -0.6864 -0.6864 -0.6747 -0.6747 -0.0454 -0.0454 0.0117 0.0117 0.1058 0.1058 5.3742 5.3742 7.9985 7.9985 8.0703 8.0703 9.8992 9.8992 11.9073 11.9073 12.2646 12.2647 k = 0.5000 0.5000 0.1750 ( 1836 PWs) bands (ev): -27.4612 -27.4612 -10.3421 -10.3421 -9.2671 -9.2671 -9.1440 -9.1440 -0.6844 -0.6844 -0.6734 -0.6734 -0.0451 -0.0451 0.0161 0.0161 0.1062 0.1062 5.4119 5.4119 7.9694 7.9694 8.0438 8.0438 9.9786 9.9786 11.7124 11.7124 12.2855 12.2855 k = 0.5000 0.5000 0.1875 ( 1832 PWs) bands (ev): -27.4608 -27.4608 -10.3434 -10.3434 -9.2662 -9.2662 -9.1494 -9.1494 -0.6823 -0.6823 -0.6720 -0.6720 -0.0447 -0.0447 0.0207 0.0207 0.1066 0.1066 5.4524 5.4524 7.9394 7.9394 8.0164 8.0164 10.0634 10.0634 11.5189 11.5189 12.3075 12.3075 k = 0.5000 0.5000 0.2000 ( 1832 PWs) bands (ev): -27.4603 -27.4603 -10.3447 -10.3447 -9.2653 -9.2653 -9.1550 -9.1550 -0.6802 -0.6802 -0.6706 -0.6706 -0.0443 -0.0443 0.0255 0.0255 0.1071 0.1071 5.4960 5.4960 7.9088 7.9088 7.9884 7.9884 10.1535 10.1535 11.3273 11.3273 12.3305 12.3305 k = 0.5000 0.5000 0.2125 ( 1832 PWs) bands (ev): -27.4599 -27.4599 -10.3461 -10.3461 -9.2643 -9.2643 -9.1608 -9.1608 -0.6781 -0.6781 -0.6692 -0.6692 -0.0439 -0.0439 0.0305 0.0305 0.1076 0.1076 5.5425 5.5425 7.8777 7.8777 7.9600 7.9600 10.2487 10.2487 11.1375 11.1375 12.3544 12.3544 k = 0.5000 0.5000 0.2250 ( 1828 PWs) bands (ev): -27.4595 -27.4595 -10.3475 -10.3475 -9.2634 -9.2634 -9.1666 -9.1666 -0.6760 -0.6760 -0.6677 -0.6677 -0.0436 -0.0436 0.0356 0.0356 0.1081 0.1081 5.5920 5.5920 7.8464 7.8464 7.9313 7.9313 10.3490 10.3490 10.9497 10.9497 12.3791 12.3791 k = 0.5000 0.5000 0.2375 ( 1828 PWs) bands (ev): -27.4590 -27.4590 -10.3490 -10.3490 -9.2624 -9.2624 -9.1724 -9.1724 -0.6739 -0.6739 -0.6663 -0.6663 -0.0432 -0.0432 0.0408 0.0408 0.1086 0.1086 5.6446 5.6446 7.8151 7.8151 7.9025 7.9025 10.4541 10.4541 10.7641 10.7641 12.4045 12.4045 k = 0.5000 0.5000 0.2500 ( 1820 PWs) bands (ev): -27.4586 -27.4586 -10.3505 -10.3505 -9.2614 -9.2614 -9.1782 -9.1782 -0.6717 -0.6717 -0.6649 -0.6649 -0.0428 -0.0428 0.0461 0.0461 0.1091 0.1091 5.7003 5.7003 7.7839 7.7839 7.8739 7.8739 10.5639 10.5639 10.5808 10.5808 12.4305 12.4305 k = 0.5000 0.5000 0.2625 ( 1832 PWs) bands (ev): -27.4581 -27.4581 -10.3520 -10.3520 -9.2604 -9.2604 -9.1840 -9.1840 -0.6697 -0.6697 -0.6635 -0.6635 -0.0425 -0.0425 0.0513 0.0513 0.1097 0.1097 5.7590 5.7590 7.7531 7.7531 7.8455 7.8455 10.3998 10.3998 10.6781 10.6781 12.4569 12.4569 k = 0.5000 0.5000 0.2750 ( 1840 PWs) bands (ev): -27.4577 -27.4577 -10.3535 -10.3535 -9.2594 -9.2594 -9.1897 -9.1897 -0.6678 -0.6678 -0.6622 -0.6622 -0.0421 -0.0421 0.0566 0.0566 0.1102 0.1102 5.8209 5.8209 7.7228 7.7228 7.8175 7.8175 10.2213 10.2213 10.7967 10.7967 12.4835 12.4835 k = 0.5000 0.5000 0.2875 ( 1832 PWs) bands (ev): -27.4572 -27.4572 -10.3550 -10.3550 -9.2585 -9.2585 -9.1953 -9.1953 -0.6658 -0.6658 -0.6608 -0.6608 -0.0418 -0.0418 0.0619 0.0619 0.1107 0.1107 5.8859 5.8859 7.6932 7.6932 7.7902 7.7902 10.0453 10.0453 10.9193 10.9193 12.5103 12.5103 k = 0.5000 0.5000 0.3000 ( 1832 PWs) bands (ev): -27.4568 -27.4568 -10.3565 -10.3565 -9.2575 -9.2575 -9.2008 -9.2008 -0.6639 -0.6639 -0.6595 -0.6595 -0.0415 -0.0415 0.0672 0.0672 0.1113 0.1113 5.9540 5.9540 7.6644 7.6644 7.7635 7.7635 9.8719 9.8719 11.0456 11.0456 12.5369 12.5369 k = 0.5000 0.5000 0.3125 ( 1832 PWs) bands (ev): -27.4564 -27.4564 -10.3580 -10.3580 -9.2566 -9.2566 -9.2060 -9.2060 -0.6621 -0.6621 -0.6582 -0.6582 -0.0412 -0.0412 0.0723 0.0723 0.1118 0.1118 6.0254 6.0254 7.6367 7.6367 7.7378 7.7378 9.7012 9.7012 11.1754 11.1754 12.5634 12.5634 k = 0.5000 0.5000 0.3250 ( 1828 PWs) bands (ev): -27.4560 -27.4560 -10.3595 -10.3595 -9.2557 -9.2557 -9.2111 -9.2111 -0.6604 -0.6604 -0.6570 -0.6570 -0.0409 -0.0409 0.0773 0.0773 0.1123 0.1123 6.1000 6.1000 7.6100 7.6100 7.7131 7.7131 9.5333 9.5333 11.3082 11.3082 12.5896 12.5896 k = 0.5000 0.5000 0.3375 ( 1836 PWs) bands (ev): -27.4556 -27.4556 -10.3609 -10.3609 -9.2549 -9.2549 -9.2160 -9.2160 -0.6588 -0.6588 -0.6559 -0.6559 -0.0406 -0.0406 0.0821 0.0821 0.1128 0.1128 6.1778 6.1778 7.5847 7.5847 7.6896 7.6896 9.3682 9.3682 11.4435 11.4435 12.6152 12.6152 k = 0.5000 0.5000 0.3500 ( 1836 PWs) bands (ev): -27.4552 -27.4552 -10.3623 -10.3623 -9.2540 -9.2540 -9.2206 -9.2206 -0.6573 -0.6573 -0.6548 -0.6548 -0.0404 -0.0404 0.0868 0.0868 0.1133 0.1133 6.2588 6.2588 7.5608 7.5608 7.6673 7.6673 9.2060 9.2060 11.5809 11.5809 12.6401 12.6401 k = 0.5000 0.5000 0.3625 ( 1836 PWs) bands (ev): -27.4548 -27.4548 -10.3636 -10.3636 -9.2533 -9.2533 -9.2249 -9.2249 -0.6559 -0.6559 -0.6538 -0.6538 -0.0401 -0.0401 0.0911 0.0911 0.1137 0.1137 6.3431 6.3431 7.5383 7.5383 7.6464 7.6464 9.0468 9.0468 11.7195 11.7195 12.6642 12.6642 k = 0.5000 0.5000 0.3750 ( 1844 PWs) bands (ev): -27.4545 -27.4545 -10.3649 -10.3649 -9.2525 -9.2525 -9.2289 -9.2289 -0.6546 -0.6546 -0.6529 -0.6529 -0.0400 -0.0400 0.0953 0.0953 0.1142 0.1142 6.4307 6.4307 7.5175 7.5175 7.6270 7.6270 8.8905 8.8905 11.8585 11.8585 12.6875 12.6875 k = 0.5000 0.5000 0.3875 ( 1844 PWs) bands (ev): -27.4542 -27.4542 -10.3661 -10.3661 -9.2519 -9.2519 -9.2325 -9.2325 -0.6534 -0.6534 -0.6520 -0.6520 -0.0398 -0.0398 0.0991 0.0991 0.1146 0.1146 6.5215 6.5215 7.4985 7.4985 7.6092 7.6092 8.7374 8.7374 11.9968 11.9968 12.7099 12.7099 k = 0.5000 0.5000 0.4000 ( 1852 PWs) bands (ev): -27.4539 -27.4539 -10.3671 -10.3671 -9.2513 -9.2513 -9.2359 -9.2359 -0.6524 -0.6524 -0.6513 -0.6513 -0.0396 -0.0396 0.1026 0.1026 0.1150 0.1150 6.6155 6.6155 7.4813 7.4813 7.5930 7.5930 8.5874 8.5874 12.1327 12.1327 12.7314 12.7314 k = 0.5000 0.5000 0.4125 ( 1860 PWs) bands (ev): -27.4537 -27.4537 -10.3681 -10.3681 -9.2507 -9.2507 -9.2389 -9.2389 -0.6514 -0.6514 -0.6506 -0.6506 -0.0395 -0.0395 0.1057 0.1057 0.1153 0.1153 6.7127 6.7127 7.4660 7.4660 7.5786 7.5786 8.4405 8.4405 12.2642 12.2642 12.7524 12.7524 k = 0.5000 0.5000 0.4250 ( 1864 PWs) bands (ev): -27.4534 -27.4534 -10.3690 -10.3690 -9.2502 -9.2502 -9.2415 -9.2415 -0.6506 -0.6506 -0.6500 -0.6500 -0.0394 -0.0394 0.1084 0.1084 0.1156 0.1156 6.8131 6.8131 7.4527 7.4527 7.5659 7.5659 8.2969 8.2969 12.3882 12.3882 12.7738 12.7738 k = 0.5000 0.5000 0.4375 ( 1864 PWs) bands (ev): -27.4533 -27.4533 -10.3697 -10.3697 -9.2498 -9.2498 -9.2437 -9.2437 -0.6499 -0.6499 -0.6495 -0.6495 -0.0392 -0.0392 0.1108 0.1108 0.1159 0.1159 6.9164 6.9164 7.4417 7.4417 7.5551 7.5551 8.1567 8.1567 12.5001 12.5001 12.7970 12.7970 k = 0.5000 0.5000 0.4500 ( 1856 PWs) bands (ev): -27.4531 -27.4531 -10.3703 -10.3703 -9.2495 -9.2495 -9.2456 -9.2456 -0.6493 -0.6493 -0.6490 -0.6490 -0.0391 -0.0391 0.1129 0.1129 0.1161 0.1161 7.0223 7.0223 7.4331 7.4331 7.5462 7.5462 8.0200 8.0200 12.5933 12.5933 12.8250 12.8250 k = 0.5000 0.5000 0.4625 ( 1856 PWs) bands (ev): -27.4530 -27.4530 -10.3708 -10.3708 -9.2492 -9.2492 -9.2470 -9.2470 -0.6488 -0.6488 -0.6487 -0.6487 -0.0391 -0.0391 0.1144 0.1144 0.1163 0.1163 7.1300 7.1300 7.4278 7.4278 7.5393 7.5393 7.8870 7.8870 12.6606 12.6606 12.8605 12.8605 k = 0.5000 0.5000 0.4750 ( 1856 PWs) bands (ev): -27.4529 -27.4529 -10.3711 -10.3711 -9.2490 -9.2490 -9.2480 -9.2480 -0.6485 -0.6485 -0.6485 -0.6485 -0.0390 -0.0390 0.1156 0.1156 0.1164 0.1164 7.2362 7.2362 7.4283 7.4283 7.5343 7.5343 7.7583 7.7583 12.7008 12.7008 12.8994 12.8994 k = 0.5000 0.5000 0.4875 ( 1856 PWs) bands (ev): -27.4528 -27.4528 -10.3714 -10.3714 -9.2489 -9.2489 -9.2487 -9.2487 -0.6483 -0.6483 -0.6483 -0.6483 -0.0390 -0.0390 0.1163 0.1163 0.1165 0.1165 7.3258 7.3258 7.4484 7.4484 7.5313 7.5313 7.6354 7.6354 12.7205 12.7205 12.9299 12.9299 k = 0.5000 0.5000 0.5000 ( 1856 PWs) bands (ev): -27.4528 -27.4528 -10.3714 -10.3714 -9.2489 -9.2489 -9.2489 -9.2489 -0.6483 -0.6483 -0.6483 -0.6483 -0.0390 -0.0390 0.1165 0.1165 0.1165 0.1165 7.3582 7.3582 7.5168 7.5168 7.5303 7.5303 7.5303 7.5303 12.7264 12.7264 12.9413 12.9413 Writing output data file SrCd.save init_run : 0.31s CPU 0.55s WALL ( 1 calls) electrons : 46.79s CPU 48.59s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.02s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 46.79s CPU 48.59s WALL ( 1 calls) v_of_rho : 0.01s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.01s WALL ( 1 calls) newd : 0.07s CPU 0.12s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 306 calls) cegterg : 43.58s CPU 44.68s WALL ( 421 calls) Called by sum_band: Called by *egterg: h_psi : 18.98s CPU 19.66s WALL ( 6915 calls) s_psi : 0.96s CPU 1.05s WALL ( 6915 calls) g_psi : 0.06s CPU 0.06s WALL ( 6188 calls) cdiaghg : 21.90s CPU 22.22s WALL ( 6494 calls) cegterg:over : 1.55s CPU 1.53s WALL ( 6188 calls) cegterg:upda : 1.02s CPU 1.08s WALL ( 6188 calls) cegterg:last : 0.56s CPU 0.65s WALL ( 1302 calls) cdiaghg:chol : 1.10s CPU 1.12s WALL ( 6494 calls) cdiaghg:inve : 0.56s CPU 0.55s WALL ( 6494 calls) cdiaghg:para : 1.19s CPU 1.30s WALL ( 12988 calls) Called by h_psi: h_psi:vloc : 16.45s CPU 17.25s WALL ( 6915 calls) h_psi:vnl : 2.50s CPU 2.37s WALL ( 6915 calls) add_vuspsi : 1.44s CPU 1.36s WALL ( 6915 calls) General routines calbec : 1.05s CPU 0.99s WALL ( 6915 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.14s CPU 14.93s WALL ( 449636 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.07s CPU 0.13s WALL ( 612 calls) Parallel routines fft_scatter : 8.84s CPU 9.48s WALL ( 449659 calls) PWSCF : 0m54.58s CPU 1m 8.13s WALL This run was terminated on: 16:55: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=