Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:15:30 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: ./SrS.save/ 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 23 14 4 519 238 44 Max 24 15 5 526 254 47 Sum 853 517 177 18805 8829 1647 bravais-lattice index = 14 lattice parameter (alat) = 6.3722 a.u. unit-cell volume = 258.7374 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.372156 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 S 6.00 32.06500 S( 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= 360 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 -0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 -0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 -0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 -0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 -0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 -0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 -0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 -0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 -0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 -0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 -0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 -0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 -0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 -0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 -0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 -0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 -0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 -0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 -0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 -0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 -0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 -0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 -0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 -0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 -0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 -0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 -0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 -0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 -0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 -0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 -0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 -0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 -0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 -0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 -0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 -0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 -0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 -0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 -0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 -0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 -0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 -0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 -0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 -0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 -0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 -0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 -0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 -0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 -0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 -0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 -0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 -0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 -0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 -0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 -0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 -0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 -0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 -0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 -0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 -0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 -0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 -0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 -0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 -0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 -0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 -0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 -0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 -0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 -0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 -0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 -0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 -0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 -0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 -0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 -0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 -0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 -0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 -0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 -0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 -0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 -0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 -0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 -0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 -0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 -0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 -0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 -0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 -0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 -0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 -0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 -0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 -0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 -0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 -0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 -0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 -0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 -0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 -0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 -0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 -0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 -0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 -0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 -0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 -0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 -0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 -0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 -0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484848 -0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 -0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 -0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 -0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 -0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 -0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 -0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 -0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 -0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 -0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 -0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 -0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 -0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 -0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 -0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 -0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 -0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 -0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 -0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 -0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 -0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 -0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 -0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 -0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 -0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 -0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 -0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 -0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 -0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 -0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 -0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 -0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 -0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 -0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 -0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864197 0.0864197), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481481 0.1481481), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209876 0.3209876), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518518 0.3518518), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484848), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446808), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 2) = ( 0.0000000 0.0106383 0.0000000), wk = 0.0027778 k( 3) = ( 0.0000000 0.0212766 0.0000000), wk = 0.0027778 k( 4) = ( 0.0000000 0.0319149 0.0000000), wk = 0.0027778 k( 5) = ( 0.0000000 0.0425532 0.0000000), wk = 0.0027778 k( 6) = ( 0.0000000 0.0531915 0.0000000), wk = 0.0027778 k( 7) = ( 0.0000000 0.0638298 0.0000000), wk = 0.0027778 k( 8) = ( 0.0000000 0.0744681 0.0000000), wk = 0.0027778 k( 9) = ( 0.0000000 0.0851064 0.0000000), wk = 0.0027778 k( 10) = ( 0.0000000 0.0957447 0.0000000), wk = 0.0027778 k( 11) = ( 0.0000000 0.1063830 0.0000000), wk = 0.0027778 k( 12) = ( 0.0000000 0.1170213 0.0000000), wk = 0.0027778 k( 13) = ( 0.0000000 0.1276596 0.0000000), wk = 0.0027778 k( 14) = ( 0.0000000 0.1382979 0.0000000), wk = 0.0027778 k( 15) = ( 0.0000000 0.1489362 0.0000000), wk = 0.0027778 k( 16) = ( 0.0000000 0.1595745 0.0000000), wk = 0.0027778 k( 17) = ( 0.0000000 0.1702128 0.0000000), wk = 0.0027778 k( 18) = ( 0.0000000 0.1808511 0.0000000), wk = 0.0027778 k( 19) = ( 0.0000000 0.1914894 0.0000000), wk = 0.0027778 k( 20) = ( 0.0000000 0.2021277 0.0000000), wk = 0.0027778 k( 21) = ( 0.0000000 0.2127660 0.0000000), wk = 0.0027778 k( 22) = ( 0.0000000 0.2234043 0.0000000), wk = 0.0027778 k( 23) = ( 0.0000000 0.2340425 0.0000000), wk = 0.0027778 k( 24) = ( 0.0000000 0.2446809 0.0000000), wk = 0.0027778 k( 25) = ( 0.0000000 0.2553191 0.0000000), wk = 0.0027778 k( 26) = ( 0.0000000 0.2659574 0.0000000), wk = 0.0027778 k( 27) = ( 0.0000000 0.2765957 0.0000000), wk = 0.0027778 k( 28) = ( 0.0000000 0.2872340 0.0000000), wk = 0.0027778 k( 29) = ( 0.0000000 0.2978723 0.0000000), wk = 0.0027778 k( 30) = ( 0.0000000 0.3085106 0.0000000), wk = 0.0027778 k( 31) = ( 0.0000000 0.3191489 0.0000000), wk = 0.0027778 k( 32) = ( 0.0000000 0.3297872 0.0000000), wk = 0.0027778 k( 33) = ( 0.0000000 0.3404255 0.0000000), wk = 0.0027778 k( 34) = ( 0.0000000 0.3510638 0.0000000), wk = 0.0027778 k( 35) = ( 0.0000000 0.3617021 0.0000000), wk = 0.0027778 k( 36) = ( 0.0000000 0.3723404 0.0000000), wk = 0.0027778 k( 37) = ( 0.0000000 0.3829787 0.0000000), wk = 0.0027778 k( 38) = ( 0.0000000 0.3936170 0.0000000), wk = 0.0027778 k( 39) = ( 0.0000000 0.4042553 0.0000000), wk = 0.0027778 k( 40) = ( 0.0000000 0.4148936 0.0000000), wk = 0.0027778 k( 41) = ( 0.0000000 0.4255319 0.0000000), wk = 0.0027778 k( 42) = ( 0.0000000 0.4361702 0.0000000), wk = 0.0027778 k( 43) = ( 0.0000000 0.4468085 0.0000000), wk = 0.0027778 k( 44) = ( 0.0000000 0.4574468 0.0000000), wk = 0.0027778 k( 45) = ( 0.0000000 0.4680851 0.0000000), wk = 0.0027778 k( 46) = ( 0.0000000 0.4787234 0.0000000), wk = 0.0027778 k( 47) = ( 0.0000000 0.4893617 0.0000000), wk = 0.0027778 k( 48) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 50) = ( 0.0106383 0.5000000 0.0000000), wk = 0.0027778 k( 51) = ( 0.0212766 0.5000000 0.0000000), wk = 0.0027778 k( 52) = ( 0.0319149 0.5000000 0.0000000), wk = 0.0027778 k( 53) = ( 0.0425532 0.5000000 0.0000000), wk = 0.0027778 k( 54) = ( 0.0531915 0.5000000 0.0000000), wk = 0.0027778 k( 55) = ( 0.0638298 0.5000000 0.0000000), wk = 0.0027778 k( 56) = ( 0.0744681 0.5000000 0.0000000), wk = 0.0027778 k( 57) = ( 0.0851064 0.5000000 0.0000000), wk = 0.0027778 k( 58) = ( 0.0957447 0.5000000 0.0000000), wk = 0.0027778 k( 59) = ( 0.1063830 0.5000000 0.0000000), wk = 0.0027778 k( 60) = ( 0.1170213 0.5000000 0.0000000), wk = 0.0027778 k( 61) = ( 0.1276596 0.5000000 0.0000000), wk = 0.0027778 k( 62) = ( 0.1382979 0.5000000 0.0000000), wk = 0.0027778 k( 63) = ( 0.1489362 0.5000000 0.0000000), wk = 0.0027778 k( 64) = ( 0.1595745 0.5000000 0.0000000), wk = 0.0027778 k( 65) = ( 0.1702128 0.5000000 0.0000000), wk = 0.0027778 k( 66) = ( 0.1808511 0.5000000 0.0000000), wk = 0.0027778 k( 67) = ( 0.1914894 0.5000000 0.0000000), wk = 0.0027778 k( 68) = ( 0.2021277 0.5000000 0.0000000), wk = 0.0027778 k( 69) = ( 0.2127660 0.5000000 0.0000000), wk = 0.0027778 k( 70) = ( 0.2234043 0.5000000 0.0000000), wk = 0.0027778 k( 71) = ( 0.2340425 0.5000000 0.0000000), wk = 0.0027778 k( 72) = ( 0.2446809 0.5000000 0.0000000), wk = 0.0027778 k( 73) = ( 0.2553191 0.5000000 0.0000000), wk = 0.0027778 k( 74) = ( 0.2659574 0.5000000 0.0000000), wk = 0.0027778 k( 75) = ( 0.2765957 0.5000000 0.0000000), wk = 0.0027778 k( 76) = ( 0.2872340 0.5000000 0.0000000), wk = 0.0027778 k( 77) = ( 0.2978723 0.5000000 0.0000000), wk = 0.0027778 k( 78) = ( 0.3085106 0.5000000 -0.0000000), wk = 0.0027778 k( 79) = ( 0.3191489 0.5000000 -0.0000000), wk = 0.0027778 k( 80) = ( 0.3297872 0.5000000 0.0000000), wk = 0.0027778 k( 81) = ( 0.3404255 0.5000000 0.0000000), wk = 0.0027778 k( 82) = ( 0.3510638 0.5000000 0.0000000), wk = 0.0027778 k( 83) = ( 0.3617021 0.5000000 0.0000000), wk = 0.0027778 k( 84) = ( 0.3723404 0.5000000 0.0000000), wk = 0.0027778 k( 85) = ( 0.3829787 0.5000000 0.0000000), wk = 0.0027778 k( 86) = ( 0.3936170 0.5000000 0.0000000), wk = 0.0027778 k( 87) = ( 0.4042553 0.5000000 -0.0000000), wk = 0.0027778 k( 88) = ( 0.4148936 0.5000000 0.0000000), wk = 0.0027778 k( 89) = ( 0.4255319 0.5000000 0.0000000), wk = 0.0027778 k( 90) = ( 0.4361702 0.5000000 0.0000000), wk = 0.0027778 k( 91) = ( 0.4468085 0.5000000 0.0000000), wk = 0.0027778 k( 92) = ( 0.4574468 0.5000000 0.0000000), wk = 0.0027778 k( 93) = ( 0.4680851 0.5000000 0.0000000), wk = 0.0027778 k( 94) = ( 0.4787234 0.5000000 0.0000000), wk = 0.0027778 k( 95) = ( 0.4893617 0.5000000 0.0000000), wk = 0.0027778 k( 96) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 97) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 98) = ( 0.4924242 0.4924242 0.0000000), wk = 0.0027778 k( 99) = ( 0.4848485 0.4848485 0.0000000), wk = 0.0027778 k( 100) = ( 0.4772727 0.4772727 0.0000000), wk = 0.0027778 k( 101) = ( 0.4696970 0.4696970 0.0000000), wk = 0.0027778 k( 102) = ( 0.4621212 0.4621212 0.0000000), wk = 0.0027778 k( 103) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0027778 k( 104) = ( 0.4469697 0.4469697 0.0000000), wk = 0.0027778 k( 105) = ( 0.4393939 0.4393939 0.0000000), wk = 0.0027778 k( 106) = ( 0.4318182 0.4318182 0.0000000), wk = 0.0027778 k( 107) = ( 0.4242424 0.4242424 0.0000000), wk = 0.0027778 k( 108) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0027778 k( 109) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0027778 k( 110) = ( 0.4015151 0.4015151 0.0000000), wk = 0.0027778 k( 111) = ( 0.3939394 0.3939394 0.0000000), wk = 0.0027778 k( 112) = ( 0.3863636 0.3863636 0.0000000), wk = 0.0027778 k( 113) = ( 0.3787879 0.3787879 0.0000000), wk = 0.0027778 k( 114) = ( 0.3712121 0.3712121 0.0000000), wk = 0.0027778 k( 115) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0027778 k( 116) = ( 0.3560606 0.3560606 0.0000000), wk = 0.0027778 k( 117) = ( 0.3484849 0.3484849 0.0000000), wk = 0.0027778 k( 118) = ( 0.3409091 0.3409091 0.0000000), wk = 0.0027778 k( 119) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0027778 k( 120) = ( 0.3257576 0.3257576 0.0000000), wk = 0.0027778 k( 121) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0027778 k( 122) = ( 0.3106061 0.3106061 0.0000000), wk = 0.0027778 k( 123) = ( 0.3030303 0.3030303 0.0000000), wk = 0.0027778 k( 124) = ( 0.2954545 0.2954545 0.0000000), wk = 0.0027778 k( 125) = ( 0.2878788 0.2878788 0.0000000), wk = 0.0027778 k( 126) = ( 0.2803030 0.2803030 0.0000000), wk = 0.0027778 k( 127) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0027778 k( 128) = ( 0.2651515 0.2651515 0.0000000), wk = 0.0027778 k( 129) = ( 0.2575758 0.2575758 0.0000000), wk = 0.0027778 k( 130) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027778 k( 131) = ( 0.2424242 0.2424242 0.0000000), wk = 0.0027778 k( 132) = ( 0.2348485 0.2348485 0.0000000), wk = 0.0027778 k( 133) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0027778 k( 134) = ( 0.2196970 0.2196970 0.0000000), wk = 0.0027778 k( 135) = ( 0.2121212 0.2121212 0.0000000), wk = 0.0027778 k( 136) = ( 0.2045454 0.2045454 0.0000000), wk = 0.0027778 k( 137) = ( 0.1969697 0.1969697 0.0000000), wk = 0.0027778 k( 138) = ( 0.1893939 0.1893939 0.0000000), wk = 0.0027778 k( 139) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0027778 k( 140) = ( 0.1742424 0.1742424 0.0000000), wk = 0.0027778 k( 141) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0027778 k( 142) = ( 0.1590909 0.1590909 0.0000000), wk = 0.0027778 k( 143) = ( 0.1515151 0.1515151 0.0000000), wk = 0.0027778 k( 144) = ( 0.1439394 0.1439394 0.0000000), wk = 0.0027778 k( 145) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0027778 k( 146) = ( 0.1287879 0.1287879 0.0000000), wk = 0.0027778 k( 147) = ( 0.1212121 0.1212121 0.0000000), wk = 0.0027778 k( 148) = ( 0.1136364 0.1136364 0.0000000), wk = 0.0027778 k( 149) = ( 0.1060606 0.1060606 0.0000000), wk = 0.0027778 k( 150) = ( 0.0984848 0.0984848 0.0000000), wk = 0.0027778 k( 151) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0027778 k( 152) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0027778 k( 153) = ( 0.0757576 0.0757576 0.0000000), wk = 0.0027778 k( 154) = ( 0.0681818 0.0681818 0.0000000), wk = 0.0027778 k( 155) = ( 0.0606061 0.0606061 0.0000000), wk = 0.0027778 k( 156) = ( 0.0530303 0.0530303 0.0000000), wk = 0.0027778 k( 157) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0027778 k( 158) = ( 0.0378788 0.0378788 0.0000000), wk = 0.0027778 k( 159) = ( 0.0303030 0.0303030 0.0000000), wk = 0.0027778 k( 160) = ( 0.0227273 0.0227273 0.0000000), wk = 0.0027778 k( 161) = ( 0.0151515 0.0151515 0.0000000), wk = 0.0027778 k( 162) = ( 0.0075758 0.0075758 0.0000000), wk = 0.0027778 k( 163) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 164) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027778 k( 165) = ( 0.0061728 0.0061728 0.0061728), wk = 0.0027778 k( 166) = ( 0.0123457 0.0123457 0.0123457), wk = 0.0027778 k( 167) = ( 0.0185185 0.0185185 0.0185185), wk = 0.0027778 k( 168) = ( 0.0246914 0.0246914 0.0246914), wk = 0.0027778 k( 169) = ( 0.0308642 0.0308642 0.0308642), wk = 0.0027778 k( 170) = ( 0.0370370 0.0370370 0.0370370), wk = 0.0027778 k( 171) = ( 0.0432099 0.0432099 0.0432099), wk = 0.0027778 k( 172) = ( 0.0493827 0.0493827 0.0493827), wk = 0.0027778 k( 173) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0027778 k( 174) = ( 0.0617284 0.0617284 0.0617284), wk = 0.0027778 k( 175) = ( 0.0679012 0.0679012 0.0679012), wk = 0.0027778 k( 176) = ( 0.0740741 0.0740741 0.0740741), wk = 0.0027778 k( 177) = ( 0.0802469 0.0802469 0.0802469), wk = 0.0027778 k( 178) = ( 0.0864198 0.0864198 0.0864198), wk = 0.0027778 k( 179) = ( 0.0925926 0.0925926 0.0925926), wk = 0.0027778 k( 180) = ( 0.0987654 0.0987654 0.0987654), wk = 0.0027778 k( 181) = ( 0.1049383 0.1049383 0.1049383), wk = 0.0027778 k( 182) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0027778 k( 183) = ( 0.1172839 0.1172839 0.1172839), wk = 0.0027778 k( 184) = ( 0.1234568 0.1234568 0.1234568), wk = 0.0027778 k( 185) = ( 0.1296296 0.1296296 0.1296296), wk = 0.0027778 k( 186) = ( 0.1358025 0.1358025 0.1358025), wk = 0.0027778 k( 187) = ( 0.1419753 0.1419753 0.1419753), wk = 0.0027778 k( 188) = ( 0.1481482 0.1481482 0.1481482), wk = 0.0027778 k( 189) = ( 0.1543210 0.1543210 0.1543210), wk = 0.0027778 k( 190) = ( 0.1604938 0.1604938 0.1604938), wk = 0.0027778 k( 191) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0027778 k( 192) = ( 0.1728395 0.1728395 0.1728395), wk = 0.0027778 k( 193) = ( 0.1790123 0.1790123 0.1790123), wk = 0.0027778 k( 194) = ( 0.1851852 0.1851852 0.1851852), wk = 0.0027778 k( 195) = ( 0.1913580 0.1913580 0.1913580), wk = 0.0027778 k( 196) = ( 0.1975309 0.1975309 0.1975309), wk = 0.0027778 k( 197) = ( 0.2037037 0.2037037 0.2037037), wk = 0.0027778 k( 198) = ( 0.2098765 0.2098765 0.2098765), wk = 0.0027778 k( 199) = ( 0.2160494 0.2160494 0.2160494), wk = 0.0027778 k( 200) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0027778 k( 201) = ( 0.2283951 0.2283951 0.2283951), wk = 0.0027778 k( 202) = ( 0.2345679 0.2345679 0.2345679), wk = 0.0027778 k( 203) = ( 0.2407407 0.2407407 0.2407407), wk = 0.0027778 k( 204) = ( 0.2469136 0.2469136 0.2469136), wk = 0.0027778 k( 205) = ( 0.2530864 0.2530864 0.2530864), wk = 0.0027778 k( 206) = ( 0.2592593 0.2592593 0.2592593), wk = 0.0027778 k( 207) = ( 0.2654321 0.2654321 0.2654321), wk = 0.0027778 k( 208) = ( 0.2716049 0.2716049 0.2716049), wk = 0.0027778 k( 209) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0027778 k( 210) = ( 0.2839506 0.2839506 0.2839506), wk = 0.0027778 k( 211) = ( 0.2901235 0.2901235 0.2901235), wk = 0.0027778 k( 212) = ( 0.2962963 0.2962963 0.2962963), wk = 0.0027778 k( 213) = ( 0.3024691 0.3024691 0.3024691), wk = 0.0027778 k( 214) = ( 0.3086420 0.3086420 0.3086420), wk = 0.0027778 k( 215) = ( 0.3148148 0.3148148 0.3148148), wk = 0.0027778 k( 216) = ( 0.3209877 0.3209877 0.3209877), wk = 0.0027778 k( 217) = ( 0.3271605 0.3271605 0.3271605), wk = 0.0027778 k( 218) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0027778 k( 219) = ( 0.3395062 0.3395062 0.3395062), wk = 0.0027778 k( 220) = ( 0.3456790 0.3456790 0.3456790), wk = 0.0027778 k( 221) = ( 0.3518519 0.3518519 0.3518519), wk = 0.0027778 k( 222) = ( 0.3580247 0.3580247 0.3580247), wk = 0.0027778 k( 223) = ( 0.3641975 0.3641975 0.3641975), wk = 0.0027778 k( 224) = ( 0.3703704 0.3703704 0.3703704), wk = 0.0027778 k( 225) = ( 0.3765432 0.3765432 0.3765432), wk = 0.0027778 k( 226) = ( 0.3827160 0.3827160 0.3827160), wk = 0.0027778 k( 227) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0027778 k( 228) = ( 0.3950617 0.3950617 0.3950617), wk = 0.0027778 k( 229) = ( 0.4012346 0.4012346 0.4012346), wk = 0.0027778 k( 230) = ( 0.4074074 0.4074074 0.4074074), wk = 0.0027778 k( 231) = ( 0.4135802 0.4135802 0.4135802), wk = 0.0027778 k( 232) = ( 0.4197531 0.4197531 0.4197531), wk = 0.0027778 k( 233) = ( 0.4259259 0.4259259 0.4259259), wk = 0.0027778 k( 234) = ( 0.4320988 0.4320988 0.4320988), wk = 0.0027778 k( 235) = ( 0.4382716 0.4382716 0.4382716), wk = 0.0027778 k( 236) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0027778 k( 237) = ( 0.4506173 0.4506173 0.4506173), wk = 0.0027778 k( 238) = ( 0.4567901 0.4567901 0.4567901), wk = 0.0027778 k( 239) = ( 0.4629630 0.4629630 0.4629630), wk = 0.0027778 k( 240) = ( 0.4691358 0.4691358 0.4691358), wk = 0.0027778 k( 241) = ( 0.4753086 0.4753086 0.4753086), wk = 0.0027778 k( 242) = ( 0.4814815 0.4814815 0.4814815), wk = 0.0027778 k( 243) = ( 0.4876543 0.4876543 0.4876543), wk = 0.0027778 k( 244) = ( 0.4938272 0.4938272 0.4938272), wk = 0.0027778 k( 245) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 246) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 k( 247) = ( 0.4924242 0.5000000 0.4924242), wk = 0.0027778 k( 248) = ( 0.4848485 0.5000000 0.4848485), wk = 0.0027778 k( 249) = ( 0.4772727 0.5000000 0.4772727), wk = 0.0027778 k( 250) = ( 0.4696970 0.5000000 0.4696970), wk = 0.0027778 k( 251) = ( 0.4621212 0.5000000 0.4621212), wk = 0.0027778 k( 252) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0027778 k( 253) = ( 0.4469697 0.5000000 0.4469697), wk = 0.0027778 k( 254) = ( 0.4393939 0.5000000 0.4393939), wk = 0.0027778 k( 255) = ( 0.4318182 0.5000000 0.4318182), wk = 0.0027778 k( 256) = ( 0.4242424 0.5000000 0.4242424), wk = 0.0027778 k( 257) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0027778 k( 258) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0027778 k( 259) = ( 0.4015151 0.5000000 0.4015151), wk = 0.0027778 k( 260) = ( 0.3939394 0.5000000 0.3939394), wk = 0.0027778 k( 261) = ( 0.3863636 0.5000000 0.3863636), wk = 0.0027778 k( 262) = ( 0.3787879 0.5000000 0.3787879), wk = 0.0027778 k( 263) = ( 0.3712121 0.5000000 0.3712121), wk = 0.0027778 k( 264) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0027778 k( 265) = ( 0.3560606 0.5000000 0.3560606), wk = 0.0027778 k( 266) = ( 0.3484849 0.5000000 0.3484849), wk = 0.0027778 k( 267) = ( 0.3409091 0.5000000 0.3409091), wk = 0.0027778 k( 268) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0027778 k( 269) = ( 0.3257576 0.5000000 0.3257576), wk = 0.0027778 k( 270) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0027778 k( 271) = ( 0.3106061 0.5000000 0.3106061), wk = 0.0027778 k( 272) = ( 0.3030303 0.5000000 0.3030303), wk = 0.0027778 k( 273) = ( 0.2954545 0.5000000 0.2954545), wk = 0.0027778 k( 274) = ( 0.2878788 0.5000000 0.2878788), wk = 0.0027778 k( 275) = ( 0.2803030 0.5000000 0.2803030), wk = 0.0027778 k( 276) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0027778 k( 277) = ( 0.2651515 0.5000000 0.2651515), wk = 0.0027778 k( 278) = ( 0.2575758 0.5000000 0.2575758), wk = 0.0027778 k( 279) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027778 k( 280) = ( 0.2424242 0.5000000 0.2424242), wk = 0.0027778 k( 281) = ( 0.2348485 0.5000000 0.2348485), wk = 0.0027778 k( 282) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0027778 k( 283) = ( 0.2196970 0.5000000 0.2196970), wk = 0.0027778 k( 284) = ( 0.2121212 0.5000000 0.2121212), wk = 0.0027778 k( 285) = ( 0.2045454 0.5000000 0.2045454), wk = 0.0027778 k( 286) = ( 0.1969697 0.5000000 0.1969697), wk = 0.0027778 k( 287) = ( 0.1893939 0.5000000 0.1893939), wk = 0.0027778 k( 288) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0027778 k( 289) = ( 0.1742424 0.5000000 0.1742424), wk = 0.0027778 k( 290) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0027778 k( 291) = ( 0.1590909 0.5000000 0.1590909), wk = 0.0027778 k( 292) = ( 0.1515151 0.5000000 0.1515151), wk = 0.0027778 k( 293) = ( 0.1439394 0.5000000 0.1439394), wk = 0.0027778 k( 294) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0027778 k( 295) = ( 0.1287879 0.5000000 0.1287879), wk = 0.0027778 k( 296) = ( 0.1212121 0.5000000 0.1212121), wk = 0.0027778 k( 297) = ( 0.1136364 0.5000000 0.1136364), wk = 0.0027778 k( 298) = ( 0.1060606 0.5000000 0.1060606), wk = 0.0027778 k( 299) = ( 0.0984848 0.5000000 0.0984848), wk = 0.0027778 k( 300) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0027778 k( 301) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0027778 k( 302) = ( 0.0757576 0.5000000 0.0757576), wk = 0.0027778 k( 303) = ( 0.0681818 0.5000000 0.0681818), wk = 0.0027778 k( 304) = ( 0.0606061 0.5000000 0.0606061), wk = 0.0027778 k( 305) = ( 0.0530303 0.5000000 0.0530303), wk = 0.0027778 k( 306) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0027778 k( 307) = ( 0.0378788 0.5000000 0.0378788), wk = 0.0027778 k( 308) = ( 0.0303030 0.5000000 0.0303030), wk = 0.0027778 k( 309) = ( 0.0227273 0.5000000 0.0227273), wk = 0.0027778 k( 310) = ( 0.0151515 0.5000000 0.0151515), wk = 0.0027778 k( 311) = ( 0.0075758 0.5000000 0.0075758), wk = 0.0027778 k( 312) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027778 k( 313) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027778 k( 314) = ( 0.5000000 0.5000000 0.0106383), wk = 0.0027778 k( 315) = ( 0.5000000 0.5000000 0.0212766), wk = 0.0027778 k( 316) = ( 0.5000000 0.5000000 0.0319149), wk = 0.0027778 k( 317) = ( 0.5000000 0.5000000 0.0425532), wk = 0.0027778 k( 318) = ( 0.5000000 0.5000000 0.0531915), wk = 0.0027778 k( 319) = ( 0.5000000 0.5000000 0.0638298), wk = 0.0027778 k( 320) = ( 0.5000000 0.5000000 0.0744681), wk = 0.0027778 k( 321) = ( 0.5000000 0.5000000 0.0851064), wk = 0.0027778 k( 322) = ( 0.5000000 0.5000000 0.0957447), wk = 0.0027778 k( 323) = ( 0.5000000 0.5000000 0.1063830), wk = 0.0027778 k( 324) = ( 0.5000000 0.5000000 0.1170213), wk = 0.0027778 k( 325) = ( 0.5000000 0.5000000 0.1276596), wk = 0.0027778 k( 326) = ( 0.5000000 0.5000000 0.1382979), wk = 0.0027778 k( 327) = ( 0.5000000 0.5000000 0.1489362), wk = 0.0027778 k( 328) = ( 0.5000000 0.5000000 0.1595745), wk = 0.0027778 k( 329) = ( 0.5000000 0.5000000 0.1702128), wk = 0.0027778 k( 330) = ( 0.5000000 0.5000000 0.1808511), wk = 0.0027778 k( 331) = ( 0.5000000 0.5000000 0.1914894), wk = 0.0027778 k( 332) = ( 0.5000000 0.5000000 0.2021277), wk = 0.0027778 k( 333) = ( 0.5000000 0.5000000 0.2127660), wk = 0.0027778 k( 334) = ( 0.5000000 0.5000000 0.2234043), wk = 0.0027778 k( 335) = ( 0.5000000 0.5000000 0.2340425), wk = 0.0027778 k( 336) = ( 0.5000000 0.5000000 0.2446809), wk = 0.0027778 k( 337) = ( 0.5000000 0.5000000 0.2553191), wk = 0.0027778 k( 338) = ( 0.5000000 0.5000000 0.2659574), wk = 0.0027778 k( 339) = ( 0.5000000 0.5000000 0.2765957), wk = 0.0027778 k( 340) = ( 0.5000000 0.5000000 0.2872340), wk = 0.0027778 k( 341) = ( 0.5000000 0.5000000 0.2978723), wk = 0.0027778 k( 342) = ( 0.5000000 0.5000000 0.3085106), wk = 0.0027778 k( 343) = ( 0.5000000 0.5000000 0.3191489), wk = 0.0027778 k( 344) = ( 0.5000000 0.5000000 0.3297872), wk = 0.0027778 k( 345) = ( 0.5000000 0.5000000 0.3404255), wk = 0.0027778 k( 346) = ( 0.5000000 0.5000000 0.3510638), wk = 0.0027778 k( 347) = ( 0.5000000 0.5000000 0.3617021), wk = 0.0027778 k( 348) = ( 0.5000000 0.5000000 0.3723404), wk = 0.0027778 k( 349) = ( 0.5000000 0.5000000 0.3829787), wk = 0.0027778 k( 350) = ( 0.5000000 0.5000000 0.3936170), wk = 0.0027778 k( 351) = ( 0.5000000 0.5000000 0.4042553), wk = 0.0027778 k( 352) = ( 0.5000000 0.5000000 0.4148936), wk = 0.0027778 k( 353) = ( 0.5000000 0.5000000 0.4255319), wk = 0.0027778 k( 354) = ( 0.5000000 0.5000000 0.4361702), wk = 0.0027778 k( 355) = ( 0.5000000 0.5000000 0.4468085), wk = 0.0027778 k( 356) = ( 0.5000000 0.5000000 0.4574468), wk = 0.0027778 k( 357) = ( 0.5000000 0.5000000 0.4680851), wk = 0.0027778 k( 358) = ( 0.5000000 0.5000000 0.4787234), wk = 0.0027778 k( 359) = ( 0.5000000 0.5000000 0.4893617), wk = 0.0027778 k( 360) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027778 Dense grid: 18805 G-vectors FFT dimensions: ( 36, 36, 36) Smooth grid: 8829 G-vectors FFT dimensions: ( 25, 25, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 24) NL pseudopotentials 0.04 Mb ( 36, 68) Each V/rho on FFT grid 0.02 Mb ( 1296) Each G-vector array 0.00 Mb ( 521) G-vector shells 0.00 Mb ( 158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.05 Mb ( 68, 2, 24) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./SrS.save/charge-density.dat Starting wfc are 24 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.5 secs Computing kpt #: 6 total cpu time spent up to now is 2.6 secs Computing kpt #: 7 total cpu time spent up to now is 2.7 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 3.0 secs Computing kpt #: 10 total cpu time spent up to now is 3.1 secs Computing kpt #: 11 total cpu time spent up to now is 3.2 secs Computing kpt #: 12 total cpu time spent up to now is 3.3 secs Computing kpt #: 13 total cpu time spent up to now is 3.4 secs Computing kpt #: 14 total cpu time spent up to now is 3.6 secs Computing kpt #: 15 total cpu time spent up to now is 3.7 secs Computing kpt #: 16 total cpu time spent up to now is 3.8 secs Computing kpt #: 17 total cpu time spent up to now is 3.9 secs Computing kpt #: 18 total cpu time spent up to now is 4.0 secs Computing kpt #: 19 total cpu time spent up to now is 4.1 secs Computing kpt #: 20 total cpu time spent up to now is 4.2 secs Computing kpt #: 21 total cpu time spent up to now is 4.3 secs Computing kpt #: 22 total cpu time spent up to now is 4.4 secs Computing kpt #: 23 total cpu time spent up to now is 4.5 secs Computing kpt #: 24 total cpu time spent up to now is 4.6 secs Computing kpt #: 25 total cpu time spent up to now is 4.7 secs Computing kpt #: 26 total cpu time spent up to now is 5.0 secs Computing kpt #: 27 total cpu time spent up to now is 5.1 secs Computing kpt #: 28 total cpu time spent up to now is 5.2 secs Computing kpt #: 29 total cpu time spent up to now is 5.3 secs Computing kpt #: 30 total cpu time spent up to now is 5.5 secs Computing kpt #: 31 total cpu time spent up to now is 5.6 secs Computing kpt #: 32 total cpu time spent up to now is 5.8 secs Computing kpt #: 33 total cpu time spent up to now is 5.9 secs Computing kpt #: 34 total cpu time spent up to now is 6.1 secs Computing kpt #: 35 total cpu time spent up to now is 6.2 secs Computing kpt #: 36 total cpu time spent up to now is 6.3 secs Computing kpt #: 37 total cpu time spent up to now is 6.4 secs Computing kpt #: 38 total cpu time spent up to now is 6.6 secs Computing kpt #: 39 total cpu time spent up to now is 6.7 secs Computing kpt #: 40 total cpu time spent up to now is 6.9 secs Computing kpt #: 41 total cpu time spent up to now is 7.0 secs Computing kpt #: 42 total cpu time spent up to now is 7.1 secs Computing kpt #: 43 total cpu time spent up to now is 7.2 secs Computing kpt #: 44 total cpu time spent up to now is 7.3 secs Computing kpt #: 45 total cpu time spent up to now is 7.4 secs Computing kpt #: 46 total cpu time spent up to now is 7.5 secs Computing kpt #: 47 total cpu time spent up to now is 7.6 secs Computing kpt #: 48 total cpu time spent up to now is 7.7 secs Computing kpt #: 49 total cpu time spent up to now is 7.8 secs Computing kpt #: 50 total cpu time spent up to now is 7.9 secs Computing kpt #: 51 total cpu time spent up to now is 8.0 secs Computing kpt #: 52 total cpu time spent up to now is 8.1 secs Computing kpt #: 53 total cpu time spent up to now is 8.2 secs Computing kpt #: 54 total cpu time spent up to now is 8.4 secs Computing kpt #: 55 total cpu time spent up to now is 8.5 secs Computing kpt #: 56 total cpu time spent up to now is 8.6 secs Computing kpt #: 57 total cpu time spent up to now is 8.7 secs Computing kpt #: 58 total cpu time spent up to now is 8.8 secs Computing kpt #: 59 total cpu time spent up to now is 8.9 secs Computing kpt #: 60 total cpu time spent up to now is 9.1 secs Computing kpt #: 61 total cpu time spent up to now is 9.2 secs Computing kpt #: 62 total cpu time spent up to now is 9.2 secs Computing kpt #: 63 total cpu time spent up to now is 9.3 secs Computing kpt #: 64 total cpu time spent up to now is 9.4 secs Computing kpt #: 65 total cpu time spent up to now is 9.5 secs Computing kpt #: 66 total cpu time spent up to now is 9.6 secs Computing kpt #: 67 total cpu time spent up to now is 9.7 secs Computing kpt #: 68 total cpu time spent up to now is 9.8 secs Computing kpt #: 69 total cpu time spent up to now is 9.9 secs Computing kpt #: 70 total cpu time spent up to now is 10.0 secs Computing kpt #: 71 total cpu time spent up to now is 10.1 secs Computing kpt #: 72 total cpu time spent up to now is 10.2 secs Computing kpt #: 73 total cpu time spent up to now is 10.3 secs Computing kpt #: 74 total cpu time spent up to now is 10.4 secs Computing kpt #: 75 total cpu time spent up to now is 10.5 secs Computing kpt #: 76 total cpu time spent up to now is 10.6 secs Computing kpt #: 77 total cpu time spent up to now is 10.6 secs Computing kpt #: 78 total cpu time spent up to now is 10.7 secs Computing kpt #: 79 total cpu time spent up to now is 10.8 secs Computing kpt #: 80 total cpu time spent up to now is 10.9 secs Computing kpt #: 81 total cpu time spent up to now is 11.0 secs Computing kpt #: 82 total cpu time spent up to now is 11.0 secs Computing kpt #: 83 total cpu time spent up to now is 11.1 secs Computing kpt #: 84 total cpu time spent up to now is 11.2 secs Computing kpt #: 85 total cpu time spent up to now is 11.3 secs Computing kpt #: 86 total cpu time spent up to now is 11.4 secs Computing kpt #: 87 total cpu time spent up to now is 11.4 secs Computing kpt #: 88 total cpu time spent up to now is 11.5 secs Computing kpt #: 89 total cpu time spent up to now is 11.6 secs Computing kpt #: 90 total cpu time spent up to now is 11.7 secs Computing kpt #: 91 total cpu time spent up to now is 11.8 secs Computing kpt #: 92 total cpu time spent up to now is 11.9 secs Computing kpt #: 93 total cpu time spent up to now is 11.9 secs Computing kpt #: 94 total cpu time spent up to now is 12.0 secs Computing kpt #: 95 total cpu time spent up to now is 12.1 secs Computing kpt #: 96 total cpu time spent up to now is 12.2 secs Computing kpt #: 97 total cpu time spent up to now is 12.3 secs Computing kpt #: 98 total cpu time spent up to now is 12.4 secs Computing kpt #: 99 total cpu time spent up to now is 12.5 secs Computing kpt #: 100 total cpu time spent up to now is 12.6 secs Computing kpt #: 101 total cpu time spent up to now is 12.6 secs Computing kpt #: 102 total cpu time spent up to now is 12.7 secs Computing kpt #: 103 total cpu time spent up to now is 12.8 secs Computing kpt #: 104 total cpu time spent up to now is 12.9 secs Computing kpt #: 105 total cpu time spent up to now is 13.0 secs Computing kpt #: 106 total cpu time spent up to now is 13.1 secs Computing kpt #: 107 total cpu time spent up to now is 13.2 secs Computing kpt #: 108 total cpu time spent up to now is 13.3 secs Computing kpt #: 109 total cpu time spent up to now is 13.4 secs Computing kpt #: 110 total cpu time spent up to now is 13.5 secs Computing kpt #: 111 total cpu time spent up to now is 13.5 secs Computing kpt #: 112 total cpu time spent up to now is 13.6 secs Computing kpt #: 113 total cpu time spent up to now is 13.7 secs Computing kpt #: 114 total cpu time spent up to now is 13.8 secs Computing kpt #: 115 total cpu time spent up to now is 13.9 secs Computing kpt #: 116 total cpu time spent up to now is 14.0 secs Computing kpt #: 117 total cpu time spent up to now is 14.1 secs Computing kpt #: 118 total cpu time spent up to now is 14.2 secs Computing kpt #: 119 total cpu time spent up to now is 14.3 secs Computing kpt #: 120 total cpu time spent up to now is 14.4 secs Computing kpt #: 121 total cpu time spent up to now is 14.5 secs Computing kpt #: 122 total cpu time spent up to now is 14.6 secs Computing kpt #: 123 total cpu time spent up to now is 14.7 secs Computing kpt #: 124 total cpu time spent up to now is 14.8 secs Computing kpt #: 125 total cpu time spent up to now is 15.0 secs Computing kpt #: 126 total cpu time spent up to now is 15.0 secs Computing kpt #: 127 total cpu time spent up to now is 15.1 secs Computing kpt #: 128 total cpu time spent up to now is 15.2 secs Computing kpt #: 129 total cpu time spent up to now is 15.3 secs Computing kpt #: 130 total cpu time spent up to now is 15.4 secs Computing kpt #: 131 total cpu time spent up to now is 15.5 secs Computing kpt #: 132 total cpu time spent up to now is 15.6 secs Computing kpt #: 133 total cpu time spent up to now is 15.7 secs Computing kpt #: 134 total cpu time spent up to now is 15.8 secs Computing kpt #: 135 total cpu time spent up to now is 15.9 secs Computing kpt #: 136 total cpu time spent up to now is 16.0 secs Computing kpt #: 137 total cpu time spent up to now is 16.1 secs Computing kpt #: 138 total cpu time spent up to now is 16.2 secs Computing kpt #: 139 total cpu time spent up to now is 16.3 secs Computing kpt #: 140 total cpu time spent up to now is 16.4 secs Computing kpt #: 141 total cpu time spent up to now is 16.5 secs Computing kpt #: 142 total cpu time spent up to now is 16.6 secs Computing kpt #: 143 total cpu time spent up to now is 16.7 secs Computing kpt #: 144 total cpu time spent up to now is 16.8 secs Computing kpt #: 145 total cpu time spent up to now is 16.9 secs Computing kpt #: 146 total cpu time spent up to now is 17.0 secs Computing kpt #: 147 total cpu time spent up to now is 17.1 secs Computing kpt #: 148 total cpu time spent up to now is 17.2 secs Computing kpt #: 149 total cpu time spent up to now is 17.3 secs Computing kpt #: 150 total cpu time spent up to now is 17.4 secs Computing kpt #: 151 total cpu time spent up to now is 17.5 secs Computing kpt #: 152 total cpu time spent up to now is 17.6 secs Computing kpt #: 153 total cpu time spent up to now is 17.7 secs Computing kpt #: 154 total cpu time spent up to now is 17.9 secs Computing kpt #: 155 total cpu time spent up to now is 18.0 secs Computing kpt #: 156 total cpu time spent up to now is 18.1 secs Computing kpt #: 157 total cpu time spent up to now is 18.2 secs Computing kpt #: 158 total cpu time spent up to now is 18.3 secs Computing kpt #: 159 total cpu time spent up to now is 18.4 secs Computing kpt #: 160 total cpu time spent up to now is 18.5 secs Computing kpt #: 161 total cpu time spent up to now is 18.7 secs Computing kpt #: 162 total cpu time spent up to now is 18.9 secs Computing kpt #: 163 total cpu time spent up to now is 19.0 secs Computing kpt #: 164 total cpu time spent up to now is 19.1 secs Computing kpt #: 165 total cpu time spent up to now is 19.3 secs Computing kpt #: 166 total cpu time spent up to now is 19.5 secs Computing kpt #: 167 total cpu time spent up to now is 19.6 secs Computing kpt #: 168 total cpu time spent up to now is 19.7 secs Computing kpt #: 169 total cpu time spent up to now is 19.9 secs Computing kpt #: 170 total cpu time spent up to now is 20.0 secs Computing kpt #: 171 total cpu time spent up to now is 20.2 secs Computing kpt #: 172 total cpu time spent up to now is 20.3 secs Computing kpt #: 173 total cpu time spent up to now is 20.4 secs Computing kpt #: 174 total cpu time spent up to now is 20.5 secs Computing kpt #: 175 total cpu time spent up to now is 20.6 secs Computing kpt #: 176 total cpu time spent up to now is 20.7 secs Computing kpt #: 177 total cpu time spent up to now is 20.8 secs Computing kpt #: 178 total cpu time spent up to now is 21.0 secs Computing kpt #: 179 total cpu time spent up to now is 21.1 secs Computing kpt #: 180 total cpu time spent up to now is 21.2 secs Computing kpt #: 181 total cpu time spent up to now is 21.3 secs Computing kpt #: 182 total cpu time spent up to now is 21.4 secs Computing kpt #: 183 total cpu time spent up to now is 21.5 secs Computing kpt #: 184 total cpu time spent up to now is 21.6 secs Computing kpt #: 185 total cpu time spent up to now is 21.7 secs Computing kpt #: 186 total cpu time spent up to now is 21.8 secs Computing kpt #: 187 total cpu time spent up to now is 22.0 secs Computing kpt #: 188 total cpu time spent up to now is 22.1 secs Computing kpt #: 189 total cpu time spent up to now is 22.2 secs Computing kpt #: 190 total cpu time spent up to now is 22.3 secs Computing kpt #: 191 total cpu time spent up to now is 22.4 secs Computing kpt #: 192 total cpu time spent up to now is 22.5 secs Computing kpt #: 193 total cpu time spent up to now is 22.6 secs Computing kpt #: 194 total cpu time spent up to now is 22.7 secs Computing kpt #: 195 total cpu time spent up to now is 22.8 secs Computing kpt #: 196 total cpu time spent up to now is 22.9 secs Computing kpt #: 197 total cpu time spent up to now is 23.0 secs Computing kpt #: 198 total cpu time spent up to now is 23.1 secs Computing kpt #: 199 total cpu time spent up to now is 23.2 secs Computing kpt #: 200 total cpu time spent up to now is 23.3 secs Computing kpt #: 201 total cpu time spent up to now is 23.4 secs Computing kpt #: 202 total cpu time spent up to now is 23.5 secs Computing kpt #: 203 total cpu time spent up to now is 23.6 secs Computing kpt #: 204 total cpu time spent up to now is 23.7 secs Computing kpt #: 205 total cpu time spent up to now is 23.8 secs Computing kpt #: 206 total cpu time spent up to now is 23.9 secs Computing kpt #: 207 total cpu time spent up to now is 24.0 secs Computing kpt #: 208 total cpu time spent up to now is 24.1 secs Computing kpt #: 209 total cpu time spent up to now is 24.2 secs Computing kpt #: 210 total cpu time spent up to now is 24.3 secs Computing kpt #: 211 total cpu time spent up to now is 24.4 secs Computing kpt #: 212 total cpu time spent up to now is 24.5 secs Computing kpt #: 213 total cpu time spent up to now is 24.6 secs Computing kpt #: 214 total cpu time spent up to now is 24.7 secs Computing kpt #: 215 total cpu time spent up to now is 24.8 secs Computing kpt #: 216 total cpu time spent up to now is 25.0 secs Computing kpt #: 217 total cpu time spent up to now is 25.1 secs Computing kpt #: 218 total cpu time spent up to now is 25.2 secs Computing kpt #: 219 total cpu time spent up to now is 25.3 secs Computing kpt #: 220 total cpu time spent up to now is 25.4 secs Computing kpt #: 221 total cpu time spent up to now is 25.5 secs Computing kpt #: 222 total cpu time spent up to now is 25.6 secs Computing kpt #: 223 total cpu time spent up to now is 25.7 secs Computing kpt #: 224 total cpu time spent up to now is 25.8 secs Computing kpt #: 225 total cpu time spent up to now is 25.9 secs Computing kpt #: 226 total cpu time spent up to now is 26.0 secs Computing kpt #: 227 total cpu time spent up to now is 26.1 secs Computing kpt #: 228 total cpu time spent up to now is 26.2 secs Computing kpt #: 229 total cpu time spent up to now is 26.3 secs Computing kpt #: 230 total cpu time spent up to now is 26.5 secs Computing kpt #: 231 total cpu time spent up to now is 26.6 secs Computing kpt #: 232 total cpu time spent up to now is 26.7 secs Computing kpt #: 233 total cpu time spent up to now is 26.8 secs Computing kpt #: 234 total cpu time spent up to now is 26.9 secs Computing kpt #: 235 total cpu time spent up to now is 27.0 secs Computing kpt #: 236 total cpu time spent up to now is 27.1 secs Computing kpt #: 237 total cpu time spent up to now is 27.3 secs Computing kpt #: 238 total cpu time spent up to now is 27.4 secs Computing kpt #: 239 total cpu time spent up to now is 27.5 secs Computing kpt #: 240 total cpu time spent up to now is 27.7 secs Computing kpt #: 241 total cpu time spent up to now is 27.8 secs Computing kpt #: 242 total cpu time spent up to now is 27.9 secs Computing kpt #: 243 total cpu time spent up to now is 28.0 secs Computing kpt #: 244 total cpu time spent up to now is 28.2 secs Computing kpt #: 245 total cpu time spent up to now is 28.3 secs Computing kpt #: 246 total cpu time spent up to now is 28.4 secs Computing kpt #: 247 total cpu time spent up to now is 28.6 secs Computing kpt #: 248 total cpu time spent up to now is 28.7 secs Computing kpt #: 249 total cpu time spent up to now is 28.8 secs Computing kpt #: 250 total cpu time spent up to now is 28.9 secs Computing kpt #: 251 total cpu time spent up to now is 29.0 secs Computing kpt #: 252 total cpu time spent up to now is 29.1 secs Computing kpt #: 253 total cpu time spent up to now is 29.2 secs Computing kpt #: 254 total cpu time spent up to now is 29.3 secs Computing kpt #: 255 total cpu time spent up to now is 29.4 secs Computing kpt #: 256 total cpu time spent up to now is 29.5 secs Computing kpt #: 257 total cpu time spent up to now is 29.6 secs Computing kpt #: 258 total cpu time spent up to now is 29.7 secs Computing kpt #: 259 total cpu time spent up to now is 29.8 secs Computing kpt #: 260 total cpu time spent up to now is 30.0 secs Computing kpt #: 261 total cpu time spent up to now is 30.1 secs Computing kpt #: 262 total cpu time spent up to now is 30.2 secs Computing kpt #: 263 total cpu time spent up to now is 30.3 secs Computing kpt #: 264 total cpu time spent up to now is 30.4 secs Computing kpt #: 265 total cpu time spent up to now is 30.5 secs Computing kpt #: 266 total cpu time spent up to now is 30.6 secs Computing kpt #: 267 total cpu time spent up to now is 30.7 secs Computing kpt #: 268 total cpu time spent up to now is 30.8 secs Computing kpt #: 269 total cpu time spent up to now is 30.9 secs Computing kpt #: 270 total cpu time spent up to now is 31.0 secs Computing kpt #: 271 total cpu time spent up to now is 31.1 secs Computing kpt #: 272 total cpu time spent up to now is 31.2 secs Computing kpt #: 273 total cpu time spent up to now is 31.3 secs Computing kpt #: 274 total cpu time spent up to now is 31.4 secs Computing kpt #: 275 total cpu time spent up to now is 31.5 secs Computing kpt #: 276 total cpu time spent up to now is 31.6 secs Computing kpt #: 277 total cpu time spent up to now is 31.7 secs Computing kpt #: 278 total cpu time spent up to now is 31.8 secs Computing kpt #: 279 total cpu time spent up to now is 31.9 secs Computing kpt #: 280 total cpu time spent up to now is 32.0 secs Computing kpt #: 281 total cpu time spent up to now is 32.1 secs Computing kpt #: 282 total cpu time spent up to now is 32.2 secs Computing kpt #: 283 total cpu time spent up to now is 32.3 secs Computing kpt #: 284 total cpu time spent up to now is 32.4 secs Computing kpt #: 285 total cpu time spent up to now is 32.4 secs Computing kpt #: 286 total cpu time spent up to now is 32.5 secs Computing kpt #: 287 total cpu time spent up to now is 32.6 secs Computing kpt #: 288 total cpu time spent up to now is 32.7 secs Computing kpt #: 289 total cpu time spent up to now is 32.8 secs Computing kpt #: 290 total cpu time spent up to now is 32.9 secs Computing kpt #: 291 total cpu time spent up to now is 33.0 secs Computing kpt #: 292 total cpu time spent up to now is 33.1 secs Computing kpt #: 293 total cpu time spent up to now is 33.2 secs Computing kpt #: 294 total cpu time spent up to now is 33.3 secs Computing kpt #: 295 total cpu time spent up to now is 33.4 secs Computing kpt #: 296 total cpu time spent up to now is 33.5 secs Computing kpt #: 297 total cpu time spent up to now is 33.6 secs Computing kpt #: 298 total cpu time spent up to now is 33.7 secs Computing kpt #: 299 total cpu time spent up to now is 33.8 secs Computing kpt #: 300 total cpu time spent up to now is 33.9 secs Computing kpt #: 301 total cpu time spent up to now is 34.0 secs Computing kpt #: 302 total cpu time spent up to now is 34.1 secs Computing kpt #: 303 total cpu time spent up to now is 34.2 secs Computing kpt #: 304 total cpu time spent up to now is 34.3 secs Computing kpt #: 305 total cpu time spent up to now is 34.4 secs Computing kpt #: 306 total cpu time spent up to now is 34.5 secs Computing kpt #: 307 total cpu time spent up to now is 34.6 secs Computing kpt #: 308 total cpu time spent up to now is 34.7 secs Computing kpt #: 309 total cpu time spent up to now is 34.8 secs Computing kpt #: 310 total cpu time spent up to now is 34.9 secs Computing kpt #: 311 total cpu time spent up to now is 35.1 secs Computing kpt #: 312 total cpu time spent up to now is 35.1 secs Computing kpt #: 313 total cpu time spent up to now is 35.2 secs Computing kpt #: 314 total cpu time spent up to now is 35.3 secs Computing kpt #: 315 total cpu time spent up to now is 35.4 secs Computing kpt #: 316 total cpu time spent up to now is 35.5 secs Computing kpt #: 317 total cpu time spent up to now is 35.6 secs Computing kpt #: 318 total cpu time spent up to now is 35.6 secs Computing kpt #: 319 total cpu time spent up to now is 35.7 secs Computing kpt #: 320 total cpu time spent up to now is 35.8 secs Computing kpt #: 321 total cpu time spent up to now is 35.9 secs Computing kpt #: 322 total cpu time spent up to now is 35.9 secs Computing kpt #: 323 total cpu time spent up to now is 36.0 secs Computing kpt #: 324 total cpu time spent up to now is 36.1 secs Computing kpt #: 325 total cpu time spent up to now is 36.2 secs Computing kpt #: 326 total cpu time spent up to now is 36.2 secs Computing kpt #: 327 total cpu time spent up to now is 36.3 secs Computing kpt #: 328 total cpu time spent up to now is 36.4 secs Computing kpt #: 329 total cpu time spent up to now is 36.4 secs Computing kpt #: 330 total cpu time spent up to now is 36.5 secs Computing kpt #: 331 total cpu time spent up to now is 36.6 secs Computing kpt #: 332 total cpu time spent up to now is 36.7 secs Computing kpt #: 333 total cpu time spent up to now is 36.8 secs Computing kpt #: 334 total cpu time spent up to now is 36.8 secs Computing kpt #: 335 total cpu time spent up to now is 36.9 secs Computing kpt #: 336 total cpu time spent up to now is 37.0 secs Computing kpt #: 337 total cpu time spent up to now is 37.1 secs Computing kpt #: 338 total cpu time spent up to now is 37.1 secs Computing kpt #: 339 total cpu time spent up to now is 37.2 secs Computing kpt #: 340 total cpu time spent up to now is 37.3 secs Computing kpt #: 341 total cpu time spent up to now is 37.4 secs Computing kpt #: 342 total cpu time spent up to now is 37.5 secs Computing kpt #: 343 total cpu time spent up to now is 37.5 secs Computing kpt #: 344 total cpu time spent up to now is 37.6 secs Computing kpt #: 345 total cpu time spent up to now is 37.7 secs Computing kpt #: 346 total cpu time spent up to now is 37.8 secs Computing kpt #: 347 total cpu time spent up to now is 37.9 secs Computing kpt #: 348 total cpu time spent up to now is 38.0 secs Computing kpt #: 349 total cpu time spent up to now is 38.1 secs Computing kpt #: 350 total cpu time spent up to now is 38.2 secs Computing kpt #: 351 total cpu time spent up to now is 38.2 secs Computing kpt #: 352 total cpu time spent up to now is 38.3 secs Computing kpt #: 353 total cpu time spent up to now is 38.4 secs Computing kpt #: 354 total cpu time spent up to now is 38.5 secs Computing kpt #: 355 total cpu time spent up to now is 38.6 secs Computing kpt #: 356 total cpu time spent up to now is 38.7 secs Computing kpt #: 357 total cpu time spent up to now is 38.8 secs Computing kpt #: 358 total cpu time spent up to now is 38.9 secs Computing kpt #: 359 total cpu time spent up to now is 39.1 secs Computing kpt #: 360 total cpu time spent up to now is 39.3 secs ethr = 6.25E-08, avg # of iterations = 17.9 total cpu time spent up to now is 39.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1141 PWs) bands (ev): -23.1026 -23.1026 -5.6014 -5.6014 -4.4469 -4.4469 -4.4469 -4.4469 -1.4663 -1.4663 10.7613 10.7613 10.9214 10.9214 10.9214 10.9214 12.3682 12.3682 12.3682 12.3682 16.6043 16.6043 18.6284 18.6284 k = 0.0000 0.0106-0.0000 ( 1141 PWs) bands (ev): -23.1025 -23.1025 -5.6019 -5.6019 -4.4484 -4.4484 -4.4467 -4.4467 -1.4641 -1.4641 10.7567 10.7567 10.9129 10.9129 10.9205 10.9205 12.3694 12.3694 12.3793 12.3793 16.6100 16.6100 18.6287 18.6291 k = 0.0000 0.0213-0.0000 ( 1117 PWs) bands (ev): -23.1021 -23.1021 -5.6033 -5.6033 -4.4530 -4.4530 -4.4463 -4.4463 -1.4574 -1.4574 10.7407 10.7407 10.8902 10.8902 10.9179 10.9179 12.3731 12.3731 12.4114 12.4114 16.6271 16.6271 18.6292 18.6309 k = 0.0000 0.0319-0.0000 ( 1113 PWs) bands (ev): -23.1016 -23.1016 -5.6058 -5.6058 -4.4605 -4.4605 -4.4455 -4.4455 -1.4464 -1.4464 10.7078 10.7078 10.8618 10.8618 10.9134 10.9134 12.3791 12.3791 12.4621 12.4621 16.6554 16.6554 18.6302 18.6302 k = 0.0000 0.0426-0.0000 ( 1105 PWs) bands (ev): -23.1008 -23.1008 -5.6093 -5.6093 -4.4708 -4.4708 -4.4444 -4.4444 -1.4310 -1.4310 10.6522 10.6522 10.8367 10.8367 10.9073 10.9073 12.3875 12.3875 12.5283 12.5283 16.6944 16.6944 18.6316 18.6317 k = 0.0000 0.0532-0.0000 ( 1105 PWs) bands (ev): -23.0998 -23.0998 -5.6138 -5.6138 -4.4837 -4.4837 -4.4431 -4.4431 -1.4116 -1.4116 10.5750 10.5750 10.8173 10.8173 10.8993 10.8993 12.3983 12.3983 12.6069 12.6069 16.7438 16.7438 18.6336 18.6336 k = 0.0000 0.0638-0.0000 ( 1105 PWs) bands (ev): -23.0986 -23.0986 -5.6194 -5.6194 -4.4989 -4.4989 -4.4415 -4.4415 -1.3882 -1.3882 10.4816 10.4816 10.8013 10.8013 10.8897 10.8897 12.4114 12.4114 12.6954 12.6954 16.8029 16.8029 18.6362 18.6362 k = 0.0000 0.0745-0.0000 ( 1097 PWs) bands (ev): -23.0971 -23.0971 -5.6262 -5.6262 -4.5163 -4.5163 -4.4395 -4.4395 -1.3611 -1.3611 10.3764 10.3764 10.7866 10.7866 10.8785 10.8785 12.4270 12.4270 12.7920 12.7920 16.8711 16.8711 18.6395 18.6395 k = 0.0000 0.0851-0.0000 ( 1097 PWs) bands (ev): -23.0955 -23.0955 -5.6341 -5.6341 -4.5354 -4.5354 -4.4373 -4.4373 -1.3304 -1.3304 10.2628 10.2628 10.7719 10.7719 10.8657 10.8657 12.4449 12.4449 12.8952 12.8952 16.9476 16.9476 18.6437 18.6437 k = 0.0000 0.0957-0.0000 ( 1101 PWs) bands (ev): -23.0937 -23.0937 -5.6434 -5.6434 -4.5560 -4.5560 -4.4349 -4.4349 -1.2965 -1.2965 10.1427 10.1427 10.7567 10.7567 10.8513 10.8513 12.4651 12.4651 13.0041 13.0041 17.0317 17.0317 18.6487 18.6487 k = 0.0000 0.1064-0.0000 ( 1101 PWs) bands (ev): -23.0916 -23.0916 -5.6539 -5.6539 -4.5777 -4.5777 -4.4322 -4.4322 -1.2596 -1.2596 10.0179 10.0179 10.7406 10.7406 10.8355 10.8355 12.4877 12.4877 13.1182 13.1182 17.1226 17.1226 18.6548 18.6548 k = 0.0000 0.1170-0.0000 ( 1109 PWs) bands (ev): -23.0894 -23.0894 -5.6659 -5.6659 -4.6003 -4.6003 -4.4292 -4.4292 -1.2198 -1.2198 9.8893 9.8893 10.7236 10.7236 10.8182 10.8182 12.5125 12.5125 13.2370 13.2370 17.2194 17.2194 18.6620 18.6620 k = 0.0000 0.1277-0.0000 ( 1109 PWs) bands (ev): -23.0871 -23.0871 -5.6793 -5.6793 -4.6232 -4.6232 -4.4260 -4.4260 -1.1775 -1.1775 9.7580 9.7580 10.7056 10.7056 10.7997 10.7997 12.5396 12.5396 13.3604 13.3604 17.3213 17.3213 18.6706 18.6706 k = 0.0000 0.1383-0.0000 ( 1109 PWs) bands (ev): -23.0845 -23.0845 -5.6942 -5.6942 -4.6463 -4.6463 -4.4226 -4.4226 -1.1329 -1.1329 9.6246 9.6246 10.6866 10.6866 10.7799 10.7799 12.5690 12.5690 13.4881 13.4881 17.4274 17.4274 18.6806 18.6806 k = 0.0000 0.1489-0.0000 ( 1109 PWs) bands (ev): -23.0819 -23.0819 -5.7106 -5.7106 -4.6693 -4.6693 -4.4190 -4.4190 -1.0862 -1.0862 9.4898 9.4898 10.6667 10.6667 10.7589 10.7589 12.6005 12.6005 13.6202 13.6202 17.5370 17.5370 18.6922 18.6922 k = 0.0000 0.1596-0.0000 ( 1109 PWs) bands (ev): -23.0790 -23.0790 -5.7286 -5.7286 -4.6918 -4.6918 -4.4152 -4.4152 -1.0377 -1.0377 9.3541 9.3541 10.6458 10.6458 10.7369 10.7369 12.6342 12.6342 13.7566 13.7566 17.6492 17.6492 18.7054 18.7054 k = 0.0000 0.1702-0.0000 ( 1109 PWs) bands (ev): -23.0761 -23.0761 -5.7482 -5.7482 -4.7137 -4.7137 -4.4113 -4.4113 -0.9876 -0.9876 9.2180 9.2180 10.6242 10.6242 10.7140 10.7140 12.6701 12.6701 13.8972 13.8972 17.7634 17.7634 18.7205 18.7205 k = 0.0000 0.1809-0.0000 ( 1109 PWs) bands (ev): -23.0730 -23.0730 -5.7692 -5.7692 -4.7346 -4.7346 -4.4071 -4.4071 -0.9360 -0.9360 9.0819 9.0819 10.6017 10.6017 10.6902 10.6902 12.7080 12.7080 14.0422 14.0422 17.8788 17.8788 18.7376 18.7376 k = 0.0000 0.1915-0.0000 ( 1113 PWs) bands (ev): -23.0699 -23.0699 -5.7917 -5.7917 -4.7545 -4.7545 -4.4029 -4.4029 -0.8833 -0.8833 8.9462 8.9462 10.5787 10.5787 10.6656 10.6656 12.7480 12.7480 14.1913 14.1913 17.9946 17.9946 18.7567 18.7567 k = 0.0000 0.2021-0.0000 ( 1113 PWs) bands (ev): -23.0667 -23.0667 -5.8156 -5.8156 -4.7733 -4.7733 -4.3985 -4.3985 -0.8296 -0.8296 8.8112 8.8112 10.5550 10.5550 10.6404 10.6404 12.7900 12.7900 14.3446 14.3446 18.1103 18.1103 18.7779 18.7779 k = 0.0000 0.2128-0.0000 ( 1113 PWs) bands (ev): -23.0633 -23.0633 -5.8407 -5.8407 -4.7908 -4.7908 -4.3940 -4.3940 -0.7751 -0.7751 8.6774 8.6774 10.5309 10.5309 10.6148 10.6148 12.8338 12.8338 14.5020 14.5020 18.2253 18.2253 18.8014 18.8014 k = 0.0000 0.2234-0.0000 ( 1113 PWs) bands (ev): -23.0600 -23.0600 -5.8670 -5.8670 -4.8070 -4.8070 -4.3895 -4.3895 -0.7200 -0.7200 8.5448 8.5448 10.5065 10.5065 10.5887 10.5887 12.8795 12.8795 14.6635 14.6635 18.3388 18.3388 18.8272 18.8272 k = 0.0000 0.2340-0.0000 ( 1113 PWs) bands (ev): -23.0566 -23.0566 -5.8942 -5.8942 -4.8218 -4.8218 -4.3849 -4.3849 -0.6644 -0.6644 8.4140 8.4140 10.4818 10.4818 10.5623 10.5623 12.9269 12.9269 14.8289 14.8289 18.4504 18.4504 18.8554 18.8554 k = 0.0000 0.2447-0.0000 ( 1117 PWs) bands (ev): -23.0531 -23.0531 -5.9223 -5.9223 -4.8353 -4.8353 -4.3802 -4.3802 -0.6086 -0.6086 8.2852 8.2852 10.4570 10.4570 10.5358 10.5358 12.9760 12.9760 14.9980 14.9980 18.5596 18.5596 18.8861 18.8861 k = 0.0000 0.2553-0.0000 ( 1117 PWs) bands (ev): -23.0497 -23.0497 -5.9509 -5.9509 -4.8475 -4.8475 -4.3756 -4.3756 -0.5528 -0.5528 8.1586 8.1586 10.4321 10.4321 10.5093 10.5093 13.0266 13.0266 15.1708 15.1708 18.6658 18.6658 18.9194 18.9194 k = 0.0000 0.2660-0.0000 ( 1113 PWs) bands (ev): -23.0462 -23.0462 -5.9800 -5.9800 -4.8585 -4.8585 -4.3709 -4.3709 -0.4970 -0.4970 8.0345 8.0345 10.4073 10.4073 10.4828 10.4828 13.0787 13.0787 15.3471 15.3471 18.7684 18.7684 18.9553 18.9553 k = 0.0000 0.2766-0.0000 ( 1109 PWs) bands (ev): -23.0428 -23.0428 -6.0094 -6.0094 -4.8683 -4.8683 -4.3663 -4.3663 -0.4416 -0.4416 7.9132 7.9132 10.3827 10.3827 10.4565 10.4565 13.1321 13.1321 15.5265 15.5265 18.8669 18.8669 18.9940 18.9940 k = 0.0000 0.2872-0.0000 ( 1109 PWs) bands (ev): -23.0394 -23.0394 -6.0387 -6.0387 -4.8770 -4.8770 -4.3617 -4.3617 -0.3867 -0.3867 7.7949 7.7949 10.3584 10.3584 10.4306 10.4306 13.1866 13.1866 15.7088 15.7088 18.9601 18.9601 19.0363 19.0363 k = 0.0000 0.2979-0.0000 ( 1109 PWs) bands (ev): -23.0360 -23.0360 -6.0679 -6.0679 -4.8847 -4.8847 -4.3571 -4.3571 -0.3324 -0.3324 7.6800 7.6800 10.3346 10.3346 10.4051 10.4051 13.2421 13.2421 15.8939 15.8939 19.0445 19.0445 19.0852 19.0852 k = 0.0000 0.3085-0.0000 ( 1101 PWs) bands (ev): -23.0328 -23.0328 -6.0967 -6.0967 -4.8914 -4.8914 -4.3527 -4.3527 -0.2791 -0.2791 7.5686 7.5686 10.3112 10.3112 10.3801 10.3801 13.2984 13.2984 16.0813 16.0813 19.1098 19.1098 19.1506 19.1506 k = 0.0000 0.3191-0.0000 ( 1101 PWs) bands (ev): -23.0296 -23.0296 -6.1250 -6.1250 -4.8973 -4.8973 -4.3483 -4.3483 -0.2268 -0.2268 7.4611 7.4611 10.2884 10.2884 10.3558 10.3558 13.3553 13.3553 16.2706 16.2706 19.0294 19.0294 19.1623 19.1623 k = 0.0000 0.3298-0.0000 ( 1109 PWs) bands (ev): -23.0265 -23.0265 -6.1525 -6.1525 -4.9024 -4.9024 -4.3441 -4.3441 -0.1758 -0.1758 7.3578 7.3578 10.2664 10.2664 10.3323 10.3323 13.4125 13.4125 16.4615 16.4615 18.8915 18.8915 19.2138 19.2138 k = 0.0000 0.3404-0.0000 ( 1109 PWs) bands (ev): -23.0235 -23.0235 -6.1792 -6.1792 -4.9068 -4.9068 -4.3401 -4.3401 -0.1263 -0.1263 7.2588 7.2588 10.2452 10.2452 10.3096 10.3096 13.4698 13.4698 16.6536 16.6536 18.7577 18.7577 19.2664 19.2664 k = 0.0000 0.3511-0.0000 ( 1109 PWs) bands (ev): -23.0206 -23.0206 -6.2048 -6.2048 -4.9106 -4.9106 -4.3362 -4.3362 -0.0785 -0.0785 7.1644 7.1644 10.2248 10.2248 10.2879 10.2879 13.5268 13.5268 16.8462 16.8462 18.6288 18.6288 19.3206 19.3206 k = 0.0000 0.3617-0.0000 ( 1109 PWs) bands (ev): -23.0178 -23.0178 -6.2293 -6.2293 -4.9139 -4.9139 -4.3324 -4.3324 -0.0327 -0.0327 7.0750 7.0750 10.2055 10.2055 10.2673 10.2673 13.5833 13.5833 17.0389 17.0389 18.5052 18.5052 19.3763 19.3763 k = 0.0000 0.3723-0.0000 ( 1109 PWs) bands (ev): -23.0153 -23.0153 -6.2525 -6.2525 -4.9166 -4.9166 -4.3289 -4.3289 0.0110 0.0110 6.9908 6.9908 10.1873 10.1873 10.2478 10.2478 13.6387 13.6387 17.2310 17.2310 18.3874 18.3874 19.4331 19.4332 k = 0.0000 0.3830-0.0000 ( 1101 PWs) bands (ev): -23.0128 -23.0128 -6.2742 -6.2742 -4.9189 -4.9189 -4.3256 -4.3256 0.0522 0.0522 6.9121 6.9121 10.1702 10.1702 10.2295 10.2295 13.6928 13.6928 17.4218 17.4218 18.2758 18.2758 19.4904 19.4904 k = 0.0000 0.3936-0.0000 ( 1101 PWs) bands (ev): -23.0106 -23.0106 -6.2944 -6.2944 -4.9209 -4.9209 -4.3225 -4.3225 0.0909 0.0909 6.8391 6.8391 10.1543 10.1543 10.2126 10.2126 13.7450 13.7450 17.6105 17.6105 18.1709 18.1709 19.5458 19.5458 k = 0.0000 0.4043-0.0000 ( 1109 PWs) bands (ev): -23.0085 -23.0085 -6.3129 -6.3129 -4.9225 -4.9225 -4.3197 -4.3197 0.1267 0.1267 6.7721 6.7721 10.1398 10.1398 10.1971 10.1971 13.7948 13.7948 17.7963 17.7963 18.0734 18.0734 19.5880 19.5880 k = 0.0000 0.4149-0.0000 ( 1108 PWs) bands (ev): -23.0066 -23.0066 -6.3298 -6.3298 -4.9238 -4.9238 -4.3171 -4.3171 0.1595 0.1595 6.7114 6.7114 10.1266 10.1266 10.1830 10.1830 13.8417 13.8417 17.9782 17.9782 17.9837 17.9837 19.6023 19.6023 k = 0.0000 0.4255-0.0000 ( 1116 PWs) bands (ev): -23.0049 -23.0049 -6.3448 -6.3448 -4.9249 -4.9249 -4.3149 -4.3149 0.1890 0.1890 6.6571 6.6571 10.1148 10.1148 10.1704 10.1704 13.8851 13.8851 17.9025 17.9025 18.1551 18.1551 19.5995 19.5995 k = 0.0000 0.4362-0.0000 ( 1116 PWs) bands (ev): -23.0034 -23.0034 -6.3580 -6.3580 -4.9258 -4.9258 -4.3128 -4.3128 0.2150 0.2150 6.6096 6.6096 10.1045 10.1045 10.1594 10.1594 13.9243 13.9243 17.8305 17.8305 18.3260 18.3260 19.5834 19.5834 k = 0.0000 0.4468-0.0000 ( 1116 PWs) bands (ev): -23.0022 -23.0022 -6.3692 -6.3692 -4.9265 -4.9265 -4.3111 -4.3111 0.2373 0.2373 6.5690 6.5690 10.0957 10.0957 10.1500 10.1500 13.9588 13.9588 17.7682 17.7682 18.4894 18.4894 19.5544 19.5544 k = 0.0000 0.4574-0.0000 ( 1116 PWs) bands (ev): -23.0011 -23.0011 -6.3785 -6.3785 -4.9270 -4.9270 -4.3097 -4.3097 0.2558 0.2558 6.5356 6.5356 10.0884 10.0884 10.1423 10.1423 13.9880 13.9880 17.7162 17.7162 18.6439 18.6439 19.5126 19.5126 k = 0.0000 0.4681-0.0000 ( 1116 PWs) bands (ev): -23.0003 -23.0003 -6.3857 -6.3857 -4.9274 -4.9274 -4.3086 -4.3086 0.2704 0.2704 6.5094 6.5094 10.0827 10.0827 10.1362 10.1362 14.0114 14.0114 17.6751 17.6751 18.7876 18.7876 19.4583 19.4583 k = 0.0000 0.4787-0.0000 ( 1116 PWs) bands (ev): -22.9997 -22.9997 -6.3909 -6.3909 -4.9277 -4.9277 -4.3078 -4.3078 0.2809 0.2809 6.4906 6.4906 10.0787 10.0787 10.1319 10.1319 14.0284 14.0284 17.6454 17.6454 18.9172 18.9172 19.3936 19.3936 k = 0.0000 0.4894-0.0000 ( 1108 PWs) bands (ev): -22.9994 -22.9994 -6.3940 -6.3940 -4.9278 -4.9278 -4.3073 -4.3073 0.2872 0.2872 6.4793 6.4793 10.0762 10.0762 10.1293 10.1293 14.0388 14.0388 17.6275 17.6275 19.0242 19.0242 19.3259 19.3259 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -22.9993 -22.9993 -6.3951 -6.3951 -4.9279 -4.9279 -4.3072 -4.3072 0.2893 0.2893 6.4755 6.4755 10.0754 10.0754 10.1284 10.1284 14.0423 14.0423 17.6215 17.6215 19.0752 19.0752 19.2881 19.2881 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -22.9993 -22.9993 -6.3951 -6.3951 -4.9279 -4.9279 -4.3072 -4.3072 0.2893 0.2893 6.4755 6.4755 10.0754 10.0754 10.1284 10.1284 14.0423 14.0423 17.6215 17.6215 19.0752 19.0752 19.2881 19.2881 k = 0.0106 0.5000-0.0000 ( 1108 PWs) bands (ev): -22.9992 -22.9992 -6.3947 -6.3947 -4.9283 -4.9283 -4.3078 -4.3078 0.2887 0.2887 6.4775 6.4775 10.0744 10.0744 10.1275 10.1275 14.0439 14.0439 17.6263 17.6263 19.0705 19.0705 19.2728 19.2728 k = 0.0213 0.5000-0.0000 ( 1120 PWs) bands (ev): -22.9989 -22.9989 -6.3936 -6.3936 -4.9295 -4.9295 -4.3096 -4.3096 0.2868 0.2868 6.4836 6.4836 10.0705 10.0705 10.1256 10.1256 14.0487 14.0487 17.6406 17.6406 19.0563 19.0563 19.2309 19.2309 k = 0.0319 0.5000-0.0000 ( 1124 PWs) bands (ev): -22.9983 -22.9983 -6.3918 -6.3918 -4.9315 -4.9315 -4.3126 -4.3126 0.2836 0.2836 6.4938 6.4938 10.0619 10.0619 10.1249 10.1249 14.0567 14.0567 17.6637 17.6637 19.0330 19.0330 19.1716 19.1716 k = 0.0426 0.5000-0.0000 ( 1124 PWs) bands (ev): -22.9976 -22.9976 -6.3893 -6.3893 -4.9343 -4.9343 -4.3167 -4.3167 0.2791 0.2791 6.5080 6.5080 10.0468 10.0468 10.1270 10.1270 14.0677 14.0677 17.6943 17.6943 19.0009 19.0009 19.1040 19.1040 k = 0.0532 0.5000-0.0000 ( 1124 PWs) bands (ev): -22.9967 -22.9967 -6.3861 -6.3861 -4.9380 -4.9380 -4.3218 -4.3218 0.2734 0.2734 6.5262 6.5262 10.0251 10.0251 10.1326 10.1326 14.0815 14.0815 17.7304 17.7304 18.9603 18.9603 19.0354 19.0354 k = 0.0638 0.5000-0.0000 ( 1124 PWs) bands (ev): -22.9956 -22.9956 -6.3822 -6.3822 -4.9426 -4.9426 -4.3278 -4.3278 0.2664 0.2664 6.5482 6.5482 9.9976 9.9976 10.1411 10.1411 14.0978 14.0978 17.7688 17.7688 18.9122 18.9122 18.9717 18.9717 k = 0.0745 0.5000-0.0000 ( 1120 PWs) bands (ev): -22.9943 -22.9943 -6.3776 -6.3776 -4.9482 -4.9482 -4.3346 -4.3346 0.2582 0.2582 6.5740 6.5740 9.9650 9.9650 10.1521 10.1521 14.1164 14.1164 17.8052 17.8052 18.8598 18.8598 18.9168 18.9168 k = 0.0851 0.5000-0.0000 ( 1120 PWs) bands (ev): -22.9928 -22.9928 -6.3725 -6.3725 -4.9547 -4.9547 -4.3421 -4.3421 0.2488 0.2488 6.6035 6.6035 9.9279 9.9279 10.1654 10.1654 14.1368 14.1368 17.8336 17.8336 18.8068 18.8068 18.8738 18.8738 k = 0.0957 0.5000-0.0000 ( 1122 PWs) bands (ev): -22.9911 -22.9911 -6.3667 -6.3667 -4.9622 -4.9622 -4.3501 -4.3501 0.2382 0.2382 6.6366 6.6366 9.8870 9.8870 10.1807 10.1807 14.1585 14.1585 17.8473 17.8473 18.7525 18.7525 18.8368 18.8368 k = 0.1064 0.5000-0.0000 ( 1122 PWs) bands (ev): -22.9893 -22.9893 -6.3604 -6.3604 -4.9708 -4.9708 -4.3585 -4.3585 0.2264 0.2264 6.6731 6.6731 9.8429 9.8429 10.1980 10.1980 14.1811 14.1811 17.8410 17.8410 18.6938 18.6938 18.7273 18.7273 k = 0.1170 0.5000-0.0000 ( 1118 PWs) bands (ev): -22.9873 -22.9873 -6.3536 -6.3536 -4.9804 -4.9804 -4.3670 -4.3670 0.2135 0.2135 6.7129 6.7129 9.7960 9.7960 10.2171 10.2171 14.2039 14.2039 17.8125 17.8125 18.5875 18.5875 18.6427 18.6427 k = 0.1277 0.5000-0.0000 ( 1118 PWs) bands (ev): -22.9851 -22.9851 -6.3464 -6.3464 -4.9911 -4.9911 -4.3756 -4.3756 0.1995 0.1995 6.7559 6.7559 9.7468 9.7468 10.2381 10.2381 14.2263 14.2263 17.7641 17.7641 18.4540 18.4540 18.5855 18.5855 k = 0.1383 0.5000-0.0000 ( 1118 PWs) bands (ev): -22.9828 -22.9828 -6.3387 -6.3387 -5.0030 -5.0030 -4.3841 -4.3841 0.1844 0.1844 6.8018 6.8018 9.6957 9.6957 10.2608 10.2608 14.2474 14.2474 17.6999 17.6999 18.3205 18.3205 18.5320 18.5320 k = 0.1489 0.5000-0.0000 ( 1110 PWs) bands (ev): -22.9804 -22.9804 -6.3307 -6.3307 -5.0158 -5.0158 -4.3924 -4.3924 0.1683 0.1683 6.8506 6.8506 9.6433 9.6433 10.2851 10.2851 14.2664 14.2664 17.6246 17.6246 18.1886 18.1886 18.4831 18.4831 k = 0.1596 0.5000-0.0000 ( 1106 PWs) bands (ev): -22.9778 -22.9778 -6.3224 -6.3224 -5.0298 -5.0298 -4.4002 -4.4002 0.1513 0.1513 6.9021 6.9021 9.5900 9.5900 10.3111 10.3111 14.2826 14.2826 17.5416 17.5416 18.0587 18.0587 18.4405 18.4405 k = 0.1702 0.5000-0.0000 ( 1106 PWs) bands (ev): -22.9751 -22.9751 -6.3139 -6.3139 -5.0447 -5.0447 -4.4076 -4.4076 0.1333 0.1333 6.9560 6.9560 9.5360 9.5360 10.3387 10.3387 14.2951 14.2951 17.4537 17.4537 17.9312 17.9312 18.4054 18.4054 k = 0.1809 0.5000-0.0000 ( 1110 PWs) bands (ev): -22.9724 -22.9724 -6.3053 -6.3053 -5.0605 -5.0605 -4.4144 -4.4144 0.1144 0.1144 7.0122 7.0122 9.4818 9.4818 10.3678 10.3678 14.3029 14.3029 17.3628 17.3628 17.8065 17.8065 18.3793 18.3793 k = 0.1915 0.5000-0.0000 ( 1110 PWs) bands (ev): -22.9695 -22.9695 -6.2966 -6.2966 -5.0770 -5.0770 -4.4207 -4.4207 0.0948 0.0948 7.0705 7.0705 9.4277 9.4277 10.3983 10.3983 14.3054 14.3054 17.2703 17.2703 17.6847 17.6847 18.3600 18.3600 k = 0.2021 0.5000-0.0000 ( 1110 PWs) bands (ev): -22.9665 -22.9665 -6.2879 -6.2879 -5.0942 -5.0942 -4.4262 -4.4262 0.0744 0.0744 7.1307 7.1307 9.3740 9.3740 10.4301 10.4301 14.3018 14.3018 17.1772 17.1772 17.5660 17.5660 18.2329 18.2329 k = 0.2128 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9635 -22.9635 -6.2793 -6.2793 -5.1120 -5.1120 -4.4311 -4.4311 0.0533 0.0533 7.1926 7.1926 9.3210 9.3210 10.4633 10.4633 14.2916 14.2916 17.0841 17.0841 17.4505 17.4505 18.1018 18.1018 k = 0.2234 0.5000-0.0000 ( 1106 PWs) bands (ev): -22.9604 -22.9604 -6.2708 -6.2708 -5.1300 -5.1300 -4.4353 -4.4353 0.0317 0.0317 7.2560 7.2560 9.2689 9.2689 10.4976 10.4976 14.2745 14.2745 16.9918 16.9918 17.3384 17.3384 17.9712 17.9712 k = 0.2340 0.5000-0.0000 ( 1106 PWs) bands (ev): -22.9573 -22.9573 -6.2627 -6.2627 -5.1482 -5.1482 -4.4389 -4.4389 0.0095 0.0095 7.3207 7.3207 9.2179 9.2179 10.5331 10.5331 14.2502 14.2502 16.9006 16.9006 17.2299 17.2299 17.8416 17.8416 k = 0.2447 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9542 -22.9542 -6.2548 -6.2548 -5.1665 -5.1665 -4.4418 -4.4418 -0.0130 -0.0130 7.3866 7.3866 9.1683 9.1683 10.5695 10.5695 14.2188 14.2188 16.8110 16.8110 17.1250 17.1250 17.7135 17.7135 k = 0.2553 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9511 -22.9511 -6.2474 -6.2474 -5.1845 -5.1845 -4.4441 -4.4441 -0.0359 -0.0359 7.4532 7.4532 9.1201 9.1201 10.6069 10.6069 14.1806 14.1806 16.7233 16.7233 17.0237 17.0237 17.5870 17.5870 k = 0.2660 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9479 -22.9479 -6.2405 -6.2405 -5.2022 -5.2022 -4.4458 -4.4458 -0.0590 -0.0590 7.5206 7.5206 9.0736 9.0736 10.6450 10.6450 14.1359 14.1359 16.6377 16.6377 16.9263 16.9263 17.4625 17.4625 k = 0.2766 0.5000-0.0000 ( 1108 PWs) bands (ev): -22.9448 -22.9448 -6.2342 -6.2342 -5.2193 -5.2193 -4.4470 -4.4470 -0.0822 -0.0822 7.5883 7.5883 9.0288 9.0288 10.6837 10.6837 14.0855 14.0855 16.5545 16.5545 16.8327 16.8327 17.3404 17.3404 k = 0.2872 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9417 -22.9417 -6.2285 -6.2285 -5.2358 -5.2358 -4.4477 -4.4477 -0.1054 -0.1054 7.6562 7.6562 8.9859 8.9859 10.7229 10.7229 14.0298 14.0298 16.4740 16.4740 16.7431 16.7431 17.2209 17.2209 k = 0.2979 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9387 -22.9387 -6.2234 -6.2234 -5.2515 -5.2515 -4.4480 -4.4480 -0.1285 -0.1285 7.7240 7.7240 8.9450 8.9450 10.7624 10.7624 13.9698 13.9698 16.3962 16.3962 16.6574 16.6574 17.1043 17.1043 k = 0.3085 0.5000-0.0000 ( 1106 PWs) bands (ev): -22.9357 -22.9357 -6.2192 -6.2192 -5.2662 -5.2662 -4.4479 -4.4479 -0.1513 -0.1513 7.7914 7.7914 8.9061 8.9061 10.8021 10.8021 13.9063 13.9063 16.3214 16.3214 16.5759 16.5759 16.9909 16.9909 k = 0.3191 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9328 -22.9328 -6.2156 -6.2156 -5.2799 -5.2799 -4.4475 -4.4475 -0.1739 -0.1739 7.8582 7.8582 8.8693 8.8693 10.8418 10.8418 13.8400 13.8400 16.2498 16.2498 16.4984 16.4984 16.8811 16.8811 k = 0.3298 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9300 -22.9300 -6.2128 -6.2128 -5.2925 -5.2925 -4.4468 -4.4468 -0.1960 -0.1960 7.9241 7.9241 8.8346 8.8346 10.8812 10.8812 13.7719 13.7719 16.1814 16.1814 16.4251 16.4251 16.7751 16.7751 k = 0.3404 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9272 -22.9272 -6.2107 -6.2107 -5.3040 -5.3040 -4.4458 -4.4458 -0.2175 -0.2175 7.9887 7.9887 8.8020 8.8020 10.9202 10.9202 13.7027 13.7027 16.1165 16.1165 16.3560 16.3560 16.6732 16.6732 k = 0.3511 0.5000-0.0000 ( 1098 PWs) bands (ev): -22.9246 -22.9246 -6.2094 -6.2094 -5.3143 -5.3143 -4.4447 -4.4447 -0.2383 -0.2383 8.0517 8.0517 8.7717 8.7717 10.9585 10.9585 13.6333 13.6333 16.0552 16.0552 16.2912 16.2912 16.5757 16.5757 k = 0.3617 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9221 -22.9221 -6.2087 -6.2087 -5.3235 -5.3235 -4.4435 -4.4435 -0.2583 -0.2583 8.1128 8.1128 8.7436 8.7436 10.9958 10.9958 13.5645 13.5645 15.9976 15.9976 16.2306 16.2306 16.4829 16.4829 k = 0.3723 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9198 -22.9198 -6.2086 -6.2086 -5.3316 -5.3316 -4.4421 -4.4421 -0.2774 -0.2774 8.1716 8.1716 8.7177 8.7177 11.0320 11.0320 13.4970 13.4970 15.9437 15.9437 16.1744 16.1744 16.3953 16.3953 k = 0.3830 0.5000-0.0000 ( 1100 PWs) bands (ev): -22.9176 -22.9176 -6.2090 -6.2090 -5.3386 -5.3386 -4.4407 -4.4407 -0.2954 -0.2954 8.2277 8.2277 8.6941 8.6941 11.0668 11.0668 13.4317 13.4317 15.8938 15.8938 16.1225 16.1225 16.3131 16.3131 k = 0.3936 0.5000-0.0000 ( 1100 PWs) bands (ev): -22.9155 -22.9155 -6.2098 -6.2098 -5.3445 -5.3445 -4.4393 -4.4393 -0.3123 -0.3123 8.2806 8.2806 8.6728 8.6728 11.0998 11.0998 13.3691 13.3691 15.8479 15.8479 16.0749 16.0749 16.2365 16.2365 k = 0.4043 0.5000-0.0000 ( 1098 PWs) bands (ev): -22.9136 -22.9136 -6.2109 -6.2109 -5.3496 -5.3496 -4.4379 -4.4379 -0.3279 -0.3279 8.3299 8.3299 8.6538 8.6538 11.1308 11.1308 13.3101 13.3101 15.8061 15.8061 16.0318 16.0318 16.1661 16.1661 k = 0.4149 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9119 -22.9119 -6.2123 -6.2123 -5.3538 -5.3538 -4.4366 -4.4366 -0.3422 -0.3422 8.3750 8.3750 8.6372 8.6372 11.1596 11.1596 13.2551 13.2551 15.7685 15.7685 15.9931 15.9931 16.1021 16.1021 k = 0.4255 0.5000-0.0000 ( 1102 PWs) bands (ev): -22.9104 -22.9104 -6.2138 -6.2138 -5.3573 -5.3573 -4.4353 -4.4353 -0.3550 -0.3550 8.4155 8.4155 8.6232 8.6232 11.1857 11.1857 13.2050 13.2050 15.7351 15.7351 15.9587 15.9587 16.0449 16.0449 k = 0.4362 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9090 -22.9090 -6.2153 -6.2153 -5.3600 -5.3600 -4.4342 -4.4342 -0.3663 -0.3663 8.4507 8.4507 8.6121 8.6121 11.2091 11.2091 13.1602 13.1602 15.7060 15.7060 15.9286 15.9286 15.9948 15.9948 k = 0.4468 0.5000-0.0000 ( 1108 PWs) bands (ev): -22.9079 -22.9079 -6.2167 -6.2167 -5.3622 -5.3622 -4.4332 -4.4332 -0.3760 -0.3760 8.4798 8.4798 8.6041 8.6041 11.2293 11.2293 13.1214 13.1214 15.6813 15.6813 15.9028 15.9028 15.9523 15.9523 k = 0.4574 0.5000-0.0000 ( 1104 PWs) bands (ev): -22.9069 -22.9069 -6.2180 -6.2180 -5.3639 -5.3639 -4.4323 -4.4323 -0.3840 -0.3840 8.5020 8.5020 8.5997 8.5997 11.2462 11.2462 13.0888 13.0888 15.6610 15.6610 15.8810 15.8810 15.9178 15.9178 k = 0.4681 0.5000-0.0000 ( 1092 PWs) bands (ev): -22.9062 -22.9062 -6.2191 -6.2191 -5.3652 -5.3652 -4.4316 -4.4316 -0.3903 -0.3903 8.5169 8.5169 8.5991 8.5991 11.2596 11.2596 13.0631 13.0631 15.6452 15.6452 15.8631 15.8631 15.8916 15.8916 k = 0.4787 0.5000-0.0000 ( 1092 PWs) bands (ev): -22.9057 -22.9057 -6.2199 -6.2199 -5.3660 -5.3660 -4.4311 -4.4311 -0.3949 -0.3949 8.5252 8.5252 8.6011 8.6011 11.2693 11.2693 13.0445 13.0445 15.6339 15.6339 15.8492 15.8492 15.8739 15.8739 k = 0.4894 0.5000-0.0000 ( 1092 PWs) bands (ev): -22.9054 -22.9054 -6.2204 -6.2204 -5.3665 -5.3665 -4.4308 -4.4308 -0.3976 -0.3976 8.5290 8.5290 8.6036 8.6036 11.2751 11.2751 13.0332 13.0332 15.6271 15.6271 15.8402 15.8402 15.8639 15.8639 k = 0.5000 0.5000-0.0000 ( 1092 PWs) bands (ev): -22.9052 -22.9052 -6.2206 -6.2206 -5.3667 -5.3667 -4.4307 -4.4307 -0.3985 -0.3985 8.5300 8.5300 8.6046 8.6046 11.2771 11.2771 13.0294 13.0294 15.6249 15.6249 15.8370 15.8370 15.8607 15.8607 k = 0.5000 0.5000-0.0000 ( 1092 PWs) bands (ev): -22.9052 -22.9052 -6.2206 -6.2206 -5.3667 -5.3667 -4.4307 -4.4307 -0.3985 -0.3985 8.5300 8.5300 8.6046 8.6046 11.2771 11.2771 13.0294 13.0294 15.6249 15.6249 15.8370 15.8370 15.8607 15.8607 k = 0.4924 0.4924-0.0000 ( 1092 PWs) bands (ev): -22.9054 -22.9054 -6.2204 -6.2204 -5.3665 -5.3665 -4.4308 -4.4308 -0.3976 -0.3976 8.5290 8.5290 8.6035 8.6035 11.2751 11.2751 13.0332 13.0332 15.6272 15.6272 15.8401 15.8401 15.8641 15.8641 k = 0.4848 0.4848-0.0000 ( 1092 PWs) bands (ev): -22.9057 -22.9057 -6.2199 -6.2199 -5.3660 -5.3660 -4.4312 -4.4312 -0.3948 -0.3948 8.5255 8.5255 8.6007 8.6007 11.2692 11.2692 13.0447 13.0447 15.6340 15.6340 15.8472 15.8472 15.8762 15.8762 k = 0.4773 0.4773-0.0000 ( 1098 PWs) bands (ev): -22.9062 -22.9062 -6.2190 -6.2190 -5.3652 -5.3652 -4.4317 -4.4317 -0.3903 -0.3903 8.5184 8.5184 8.5974 8.5974 11.2594 11.2594 13.0635 13.0635 15.6454 15.6454 15.8556 15.8556 15.8999 15.8999 k = 0.4697 0.4697-0.0000 ( 1102 PWs) bands (ev): -22.9070 -22.9070 -6.2178 -6.2178 -5.3640 -5.3640 -4.4324 -4.4324 -0.3840 -0.3840 8.5064 8.5064 8.5952 8.5952 11.2460 11.2460 13.0895 13.0895 15.6613 15.6613 15.8648 15.8648 15.9352 15.9352 k = 0.4621 0.4621-0.0000 ( 1101 PWs) bands (ev): -22.9079 -22.9079 -6.2162 -6.2162 -5.3625 -5.3625 -4.4333 -4.4333 -0.3760 -0.3760 8.4887 8.4887 8.5954 8.5954 11.2292 11.2292 13.1222 13.1222 15.6814 15.6814 15.8756 15.8756 15.9811 15.9811 k = 0.4545 0.4545-0.0000 ( 1101 PWs) bands (ev): -22.9091 -22.9091 -6.2143 -6.2143 -5.3605 -5.3605 -4.4344 -4.4344 -0.3665 -0.3665 8.4655 8.4655 8.5980 8.5980 11.2092 11.2092 13.1611 13.1611 15.7057 15.7057 15.8884 15.8884 16.0372 16.0372 k = 0.4470 0.4470-0.0000 ( 1099 PWs) bands (ev): -22.9105 -22.9105 -6.2120 -6.2120 -5.3582 -5.3582 -4.4357 -4.4357 -0.3555 -0.3555 8.4377 8.4377 8.6030 8.6030 11.1864 11.1864 13.2057 13.2057 15.7338 15.7338 15.9032 15.9032 16.1027 16.1027 k = 0.4394 0.4394-0.0000 ( 1099 PWs) bands (ev): -22.9121 -22.9121 -6.2094 -6.2094 -5.3554 -5.3554 -4.4371 -4.4371 -0.3433 -0.3433 8.4062 8.4062 8.6098 8.6098 11.1611 11.1611 13.2555 13.2555 15.7655 15.7655 15.9202 15.9202 16.1774 16.1774 k = 0.4318 0.4318-0.0000 ( 1099 PWs) bands (ev): -22.9139 -22.9139 -6.2064 -6.2064 -5.3522 -5.3522 -4.4388 -4.4388 -0.3300 -0.3300 8.3717 8.3717 8.6184 8.6184 11.1338 11.1338 13.3097 13.3097 15.8005 15.8005 15.9393 15.9393 16.2606 16.2606 k = 0.4242 0.4242-0.0000 ( 1099 PWs) bands (ev): -22.9159 -22.9159 -6.2030 -6.2030 -5.3484 -5.3484 -4.4405 -4.4405 -0.3158 -0.3158 8.3352 8.3352 8.6284 8.6284 11.1047 11.1047 13.3678 13.3678 15.8383 15.8383 15.9607 15.9607 16.3520 16.3520 k = 0.4167 0.4167-0.0000 ( 1101 PWs) bands (ev): -22.9181 -22.9181 -6.1992 -6.1992 -5.3441 -5.3441 -4.4424 -4.4424 -0.3008 -0.3008 8.2973 8.2973 8.6399 8.6399 11.0742 11.0742 13.4291 13.4291 15.8783 15.8783 15.9842 15.9842 16.4512 16.4512 k = 0.4091 0.4091-0.0000 ( 1101 PWs) bands (ev): -22.9205 -22.9205 -6.1951 -6.1951 -5.3393 -5.3393 -4.4445 -4.4445 -0.2853 -0.2853 8.2587 8.2587 8.6527 8.6527 11.0427 11.0427 13.4930 13.4930 15.9201 15.9201 16.0100 16.0100 16.5577 16.5577 k = 0.4015 0.4015-0.0000 ( 1107 PWs) bands (ev): -22.9230 -22.9230 -6.1905 -6.1905 -5.3338 -5.3338 -4.4467 -4.4467 -0.2696 -0.2696 8.2201 8.2201 8.6667 8.6667 11.0105 11.0105 13.5588 13.5588 15.9629 15.9629 16.0380 16.0380 16.6710 16.6710 k = 0.3939 0.3939-0.0000 ( 1101 PWs) bands (ev): -22.9258 -22.9258 -6.1856 -6.1856 -5.3277 -5.3277 -4.4489 -4.4489 -0.2538 -0.2538 8.1821 8.1821 8.6820 8.6820 10.9779 10.9779 13.6259 13.6259 16.0060 16.0060 16.0682 16.0682 16.7908 16.7908 k = 0.3864 0.3864-0.0000 ( 1101 PWs) bands (ev): -22.9287 -22.9287 -6.1802 -6.1802 -5.3210 -5.3210 -4.4513 -4.4513 -0.2382 -0.2382 8.1452 8.1452 8.6986 8.6986 10.9453 10.9453 13.6936 13.6936 16.0485 16.0485 16.1007 16.1007 16.9166 16.9166 k = 0.3788 0.3788-0.0000 ( 1103 PWs) bands (ev): -22.9318 -22.9318 -6.1744 -6.1744 -5.3136 -5.3136 -4.4538 -4.4538 -0.2231 -0.2231 8.1102 8.1102 8.7163 8.7163 10.9129 10.9129 13.7614 13.7614 16.0898 16.0898 16.1352 16.1352 17.0481 17.0481 k = 0.3712 0.3712-0.0000 ( 1103 PWs) bands (ev): -22.9350 -22.9350 -6.1682 -6.1682 -5.3055 -5.3055 -4.4563 -4.4563 -0.2088 -0.2088 8.0774 8.0774 8.7353 8.7353 10.8810 10.8810 13.8286 13.8286 16.1292 16.1292 16.1716 16.1716 17.1848 17.1848 k = 0.3636 0.3636-0.0000 ( 1103 PWs) bands (ev): -22.9384 -22.9384 -6.1615 -6.1615 -5.2967 -5.2967 -4.4588 -4.4588 -0.1954 -0.1954 8.0474 8.0474 8.7554 8.7554 10.8498 10.8498 13.8946 13.8946 16.1662 16.1662 16.2096 16.2096 17.3262 17.3262 k = 0.3561 0.3561-0.0000 ( 1103 PWs) bands (ev): -22.9420 -22.9420 -6.1543 -6.1543 -5.2871 -5.2871 -4.4614 -4.4614 -0.1833 -0.1833 8.0206 8.0206 8.7768 8.7768 10.8194 10.8194 13.9587 13.9587 16.2003 16.2003 16.2489 16.2489 17.4721 17.4721 k = 0.3485 0.3485-0.0000 ( 1103 PWs) bands (ev): -22.9457 -22.9457 -6.1467 -6.1467 -5.2768 -5.2768 -4.4640 -4.4640 -0.1728 -0.1728 7.9975 7.9975 8.7994 8.7994 10.7902 10.7902 14.0201 14.0201 16.2306 16.2306 16.2900 16.2900 17.6219 17.6219 k = 0.3409 0.3409-0.0000 ( 1095 PWs) bands (ev): -22.9495 -22.9495 -6.1385 -6.1385 -5.2658 -5.2658 -4.4667 -4.4667 -0.1639 -0.1639 7.9784 7.9784 8.8231 8.8231 10.7622 10.7622 14.0781 14.0781 16.2567 16.2567 16.3330 16.3330 17.7754 17.7754 k = 0.3333 0.3333-0.0000 ( 1095 PWs) bands (ev): -22.9534 -22.9534 -6.1298 -6.1298 -5.2539 -5.2539 -4.4693 -4.4693 -0.1571 -0.1571 7.9638 7.9638 8.8481 8.8481 10.7357 10.7357 14.1318 14.1318 16.2785 16.2785 16.3779 16.3779 17.9318 17.9318 k = 0.3258 0.3258-0.0000 ( 1099 PWs) bands (ev): -22.9575 -22.9575 -6.1206 -6.1206 -5.2414 -5.2414 -4.4718 -4.4718 -0.1524 -0.1524 7.9539 7.9539 8.8742 8.8742 10.7106 10.7106 14.1803 14.1803 16.2965 16.2965 16.4249 16.4249 18.0909 18.0909 k = 0.3182 0.3182-0.0000 ( 1099 PWs) bands (ev): -22.9617 -22.9617 -6.1109 -6.1109 -5.2281 -5.2281 -4.4744 -4.4744 -0.1502 -0.1502 7.9490 7.9490 8.9016 8.9016 10.6873 10.6873 14.2227 14.2227 16.3116 16.3116 16.4737 16.4737 18.0755 18.0755 k = 0.3106 0.3106-0.0000 ( 1099 PWs) bands (ev): -22.9659 -22.9659 -6.1006 -6.1006 -5.2140 -5.2140 -4.4768 -4.4768 -0.1505 -0.1505 7.9493 7.9493 8.9302 8.9302 10.6656 10.6656 14.2579 14.2579 16.3249 16.3249 16.5243 16.5243 17.8957 17.8957 k = 0.3030 0.3030-0.0000 ( 1101 PWs) bands (ev): -22.9703 -22.9703 -6.0897 -6.0897 -5.1993 -5.1993 -4.4792 -4.4792 -0.1536 -0.1536 7.9552 7.9552 8.9600 8.9600 10.6458 10.6458 14.2850 14.2850 16.3379 16.3379 16.5767 16.5767 17.7162 17.7162 k = 0.2955 0.2955-0.0000 ( 1109 PWs) bands (ev): -22.9747 -22.9747 -6.0783 -6.0783 -5.1838 -5.1838 -4.4815 -4.4815 -0.1596 -0.1596 7.9667 7.9667 8.9910 8.9910 10.6278 10.6278 14.3031 14.3031 16.3521 16.3521 16.6306 16.6306 17.5371 17.5371 k = 0.2879 0.2879-0.0000 ( 1109 PWs) bands (ev): -22.9792 -22.9792 -6.0663 -6.0663 -5.1677 -5.1677 -4.4837 -4.4837 -0.1685 -0.1685 7.9839 7.9839 9.0233 9.0233 10.6117 10.6117 14.3115 14.3115 16.3689 16.3689 16.6862 16.6862 17.3585 17.3585 k = 0.2803 0.2803-0.0000 ( 1107 PWs) bands (ev): -22.9838 -22.9838 -6.0537 -6.0537 -5.1508 -5.1508 -4.4857 -4.4857 -0.1805 -0.1805 8.0071 8.0071 9.0568 9.0568 10.5976 10.5976 14.3098 14.3098 16.3898 16.3898 16.7431 16.7431 17.1806 17.1806 k = 0.2727 0.2727-0.0000 ( 1103 PWs) bands (ev): -22.9884 -22.9884 -6.0406 -6.0406 -5.1333 -5.1333 -4.4876 -4.4876 -0.1956 -0.1956 8.0361 8.0361 9.0915 9.0915 10.5855 10.5855 14.2977 14.2977 16.4157 16.4157 16.8013 16.8013 17.0037 17.0037 k = 0.2652 0.2652-0.0000 ( 1107 PWs) bands (ev): -22.9931 -22.9931 -6.0270 -6.0270 -5.1152 -5.1152 -4.4893 -4.4893 -0.2138 -0.2138 8.0710 8.0710 9.1276 9.1276 10.5754 10.5754 14.2754 14.2754 16.4472 16.4472 16.8231 16.8231 16.8655 16.8655 k = 0.2576 0.2576-0.0000 ( 1107 PWs) bands (ev): -22.9977 -22.9977 -6.0128 -6.0128 -5.0965 -5.0965 -4.4909 -4.4909 -0.2350 -0.2350 8.1119 8.1119 9.1648 9.1648 10.5672 10.5672 14.2435 14.2435 16.4842 16.4842 16.6513 16.6513 16.9235 16.9235 k = 0.2500 0.2500-0.0000 ( 1111 PWs) bands (ev): -23.0024 -23.0024 -5.9982 -5.9982 -5.0772 -5.0772 -4.4922 -4.4922 -0.2594 -0.2594 8.1586 8.1586 9.2034 9.2034 10.5611 10.5611 14.2027 14.2027 16.4737 16.4737 16.5310 16.5310 16.9855 16.9855 k = 0.2424 0.2424-0.0000 ( 1111 PWs) bands (ev): -23.0071 -23.0071 -5.9831 -5.9831 -5.0574 -5.0574 -4.4933 -4.4933 -0.2867 -0.2867 8.2110 8.2110 9.2433 9.2433 10.5569 10.5569 14.1539 14.1540 16.3029 16.3029 16.5775 16.5775 17.0487 17.0487 k = 0.2348 0.2348-0.0000 ( 1111 PWs) bands (ev): -23.0118 -23.0118 -5.9675 -5.9675 -5.0370 -5.0370 -4.4942 -4.4942 -0.3169 -0.3169 8.2690 8.2690 9.2844 9.2844 10.5546 10.5546 14.0984 14.0984 16.1314 16.1314 16.6305 16.6305 17.1130 17.1130 k = 0.2273 0.2273-0.0000 ( 1111 PWs) bands (ev): -23.0165 -23.0165 -5.9516 -5.9516 -5.0162 -5.0162 -4.4949 -4.4949 -0.3498 -0.3498 8.3325 8.3325 9.3269 9.3269 10.5541 10.5541 14.0370 14.0370 15.9613 15.9613 16.6877 16.6877 17.1781 17.1781 k = 0.2197 0.2197-0.0000 ( 1105 PWs) bands (ev): -23.0212 -23.0212 -5.9353 -5.9353 -4.9949 -4.9949 -4.4953 -4.4953 -0.3853 -0.3853 8.4012 8.4012 9.3707 9.3707 10.5555 10.5555 13.9709 13.9709 15.7927 15.7927 16.7479 16.7479 17.2439 17.2439 k = 0.2121 0.2121-0.0000 ( 1113 PWs) bands (ev): -23.0258 -23.0258 -5.9188 -5.9188 -4.9731 -4.9731 -4.4955 -4.4955 -0.4233 -0.4233 8.4749 8.4749 9.4158 9.4158 10.5587 10.5587 13.9010 13.9010 15.6257 15.6257 16.8101 16.8101 17.3104 17.3104 k = 0.2045 0.2045-0.0000 ( 1113 PWs) bands (ev): -23.0304 -23.0304 -5.9020 -5.9020 -4.9509 -4.9509 -4.4954 -4.4954 -0.4636 -0.4636 8.5534 8.5534 9.4623 9.4623 10.5636 10.5636 13.8284 13.8284 15.4605 15.4605 16.8735 16.8735 17.3774 17.3774 k = 0.1970 0.1970-0.0000 ( 1113 PWs) bands (ev): -23.0349 -23.0349 -5.8850 -5.8850 -4.9283 -4.9283 -4.4950 -4.4950 -0.5059 -0.5059 8.6365 8.6365 9.5101 9.5101 10.5700 10.5700 13.7538 13.7538 15.2971 15.2971 16.9370 16.9370 17.4446 17.4446 k = 0.1894 0.1894-0.0000 ( 1117 PWs) bands (ev): -23.0393 -23.0393 -5.8680 -5.8680 -4.9054 -4.9054 -4.4944 -4.4944 -0.5501 -0.5501 8.7237 8.7237 9.5593 9.5593 10.5780 10.5780 13.6779 13.6779 15.1358 15.1358 16.9995 16.9995 17.5121 17.5121 k = 0.1818 0.1818-0.0000 ( 1113 PWs) bands (ev): -23.0437 -23.0437 -5.8509 -5.8509 -4.8822 -4.8822 -4.4935 -4.4935 -0.5959 -0.5959 8.8149 8.8149 9.6098 9.6098 10.5875 10.5875 13.6014 13.6014 14.9766 14.9766 17.0599 17.0599 17.5796 17.5796 k = 0.1742 0.1742-0.0000 ( 1113 PWs) bands (ev): -23.0480 -23.0480 -5.8339 -5.8339 -4.8586 -4.8586 -4.4923 -4.4923 -0.6430 -0.6430 8.9097 8.9097 9.6617 9.6617 10.5982 10.5982 13.5248 13.5248 14.8195 14.8195 17.1173 17.1173 17.6469 17.6469 k = 0.1667 0.1667-0.0000 ( 1113 PWs) bands (ev): -23.0522 -23.0522 -5.8170 -5.8170 -4.8349 -4.8349 -4.4909 -4.4909 -0.6913 -0.6913 9.0076 9.0076 9.7150 9.7150 10.6101 10.6101 13.4486 13.4486 14.6649 14.6649 17.1702 17.1702 17.7139 17.7139 k = 0.1591 0.1591-0.0000 ( 1111 PWs) bands (ev): -23.0562 -23.0562 -5.8003 -5.8003 -4.8109 -4.8109 -4.4892 -4.4892 -0.7405 -0.7405 9.1084 9.1084 9.7696 9.7696 10.6232 10.6232 13.3732 13.3732 14.5126 14.5126 17.2175 17.2175 17.7804 17.7804 k = 0.1515 0.1515-0.0000 ( 1111 PWs) bands (ev): -23.0602 -23.0602 -5.7838 -5.7838 -4.7868 -4.7868 -4.4873 -4.4873 -0.7902 -0.7902 9.2117 9.2117 9.8255 9.8255 10.6372 10.6372 13.2990 13.2990 14.3629 14.3629 17.2579 17.2579 17.8462 17.8462 k = 0.1439 0.1439-0.0000 ( 1107 PWs) bands (ev): -23.0640 -23.0640 -5.7678 -5.7678 -4.7627 -4.7627 -4.4852 -4.4852 -0.8403 -0.8403 9.3169 9.3169 9.8827 9.8827 10.6520 10.6520 13.2261 13.2261 14.2159 14.2159 17.2899 17.2899 17.9110 17.9110 k = 0.1364 0.1364-0.0000 ( 1109 PWs) bands (ev): -23.0677 -23.0677 -5.7521 -5.7521 -4.7385 -4.7385 -4.4829 -4.4829 -0.8904 -0.8904 9.4237 9.4237 9.9412 9.9412 10.6675 10.6675 13.1550 13.1550 14.0718 14.0718 17.3121 17.3121 17.9747 17.9747 k = 0.1288 0.1288-0.0000 ( 1109 PWs) bands (ev): -23.0713 -23.0713 -5.7370 -5.7370 -4.7144 -4.7144 -4.4805 -4.4805 -0.9403 -0.9403 9.5316 9.5316 10.0009 10.0009 10.6835 10.6835 13.0857 13.0857 13.9305 13.9305 17.3231 17.3231 18.0369 18.0369 k = 0.1212 0.1212-0.0000 ( 1109 PWs) bands (ev): -23.0746 -23.0746 -5.7224 -5.7224 -4.6904 -4.6904 -4.4779 -4.4779 -0.9896 -0.9896 9.6400 9.6400 10.0618 10.0618 10.7000 10.7000 13.0186 13.0186 13.7925 13.7925 17.3216 17.3216 18.0975 18.0975 k = 0.1136 0.1136-0.0000 ( 1105 PWs) bands (ev): -23.0779 -23.0779 -5.7085 -5.7085 -4.6667 -4.6667 -4.4752 -4.4752 -1.0381 -1.0381 9.7483 9.7483 10.1238 10.1238 10.7167 10.7167 12.9536 12.9536 13.6577 13.6577 17.3071 17.3071 18.1563 18.1563 k = 0.1061 0.1061-0.0000 ( 1101 PWs) bands (ev): -23.0809 -23.0809 -5.6952 -5.6952 -4.6434 -4.6434 -4.4725 -4.4725 -1.0855 -1.0855 9.8558 9.8558 10.1868 10.1868 10.7335 10.7335 12.8910 12.8910 13.5264 13.5264 17.2793 17.2793 18.2129 18.2129 k = 0.0985 0.0985-0.0000 ( 1101 PWs) bands (ev): -23.0838 -23.0838 -5.6827 -5.6827 -4.6207 -4.6207 -4.4697 -4.4697 -1.1314 -1.1314 9.9620 9.9620 10.2508 10.2508 10.7502 10.7502 12.8308 12.8308 13.3990 13.3990 17.2391 17.2391 18.2670 18.2670 k = 0.0909 0.0909-0.0000 ( 1105 PWs) bands (ev): -23.0865 -23.0865 -5.6710 -5.6710 -4.5986 -4.5986 -4.4669 -4.4669 -1.1756 -1.1756 10.0658 10.0658 10.3155 10.3155 10.7668 10.7668 12.7731 12.7731 13.2755 13.2755 17.1880 17.1880 18.3185 18.3185 k = 0.0833 0.0833-0.0000 ( 1101 PWs) bands (ev): -23.0890 -23.0890 -5.6601 -5.6601 -4.5773 -4.5773 -4.4642 -4.4642 -1.2178 -1.2178 10.1665 10.1665 10.3809 10.3809 10.7831 10.7831 12.7181 12.7181 13.1565 13.1565 17.1284 17.1284 18.3671 18.3671 k = 0.0758 0.0758-0.0000 ( 1101 PWs) bands (ev): -23.0913 -23.0913 -5.6500 -5.6500 -4.5570 -4.5570 -4.4616 -4.4616 -1.2576 -1.2576 10.2629 10.2629 10.4468 10.4468 10.7990 10.7990 12.6659 12.6659 13.0423 13.0423 17.0630 17.0630 18.4124 18.4124 k = 0.0682 0.0682-0.0000 ( 1099 PWs) bands (ev): -23.0934 -23.0934 -5.6409 -5.6409 -4.5379 -4.5379 -4.4591 -4.4591 -1.2947 -1.2947 10.3538 10.3538 10.5129 10.5129 10.8145 10.8145 12.6167 12.6167 12.9335 12.9335 16.9946 16.9946 18.4542 18.4542 k = 0.0606 0.0606-0.0000 ( 1109 PWs) bands (ev): -23.0953 -23.0953 -5.6327 -5.6327 -4.5201 -4.5201 -4.4567 -4.4567 -1.3288 -1.3288 10.4378 10.4378 10.5789 10.5789 10.8295 10.8295 12.5706 12.5706 12.8308 12.8308 16.9259 16.9259 18.4922 18.4922 k = 0.0530 0.0530-0.0000 ( 1109 PWs) bands (ev): -23.0970 -23.0970 -5.6254 -5.6254 -4.5039 -4.5039 -4.4545 -4.4545 -1.3598 -1.3598 10.5136 10.5136 10.6440 10.6440 10.8441 10.8441 12.5279 12.5279 12.7349 12.7349 16.8595 16.8595 18.5261 18.5261 k = 0.0455 0.0455-0.0000 ( 1105 PWs) bands (ev): -23.0985 -23.0985 -5.6190 -5.6190 -4.4894 -4.4894 -4.4526 -4.4526 -1.3872 -1.3872 10.5803 10.5803 10.7069 10.7069 10.8584 10.8584 12.4891 12.4891 12.6469 12.6469 16.7975 16.7975 18.5555 18.5555 k = 0.0379 0.0379-0.0000 ( 1105 PWs) bands (ev): -23.0997 -23.0997 -5.6137 -5.6137 -4.4768 -4.4768 -4.4509 -4.4509 -1.4109 -1.4109 10.6370 10.6370 10.7657 10.7657 10.8724 10.8724 12.4545 12.4545 12.5681 12.5681 16.7418 16.7418 18.5802 18.5802 k = 0.0303 0.0303-0.0000 ( 1105 PWs) bands (ev): -23.1007 -23.1007 -5.6092 -5.6092 -4.4662 -4.4662 -4.4495 -4.4495 -1.4305 -1.4305 10.6831 10.6831 10.8179 10.8179 10.8862 10.8862 12.4249 12.4249 12.5000 12.5000 16.6941 16.6941 18.5998 18.5998 k = 0.0227 0.0227-0.0000 ( 1109 PWs) bands (ev): -23.1015 -23.1015 -5.6058 -5.6058 -4.4578 -4.4578 -4.4483 -4.4483 -1.4461 -1.4461 10.7183 10.7183 10.8614 10.8614 10.8994 10.8994 12.4008 12.4008 12.4442 12.4442 16.6556 16.6556 18.6138 18.6138 k = 0.0152 0.0152-0.0000 ( 1117 PWs) bands (ev): -23.1021 -23.1021 -5.6034 -5.6034 -4.4518 -4.4518 -4.4475 -4.4475 -1.4573 -1.4573 10.7426 10.7426 10.8942 10.8942 10.9107 10.9107 12.3830 12.3830 12.4027 12.4027 16.6274 16.6274 18.6226 18.6226 k = 0.0076 0.0076-0.0000 ( 1141 PWs) bands (ev): -23.1025 -23.1025 -5.6019 -5.6019 -4.4481 -4.4481 -4.4470 -4.4470 -1.4641 -1.4641 10.7567 10.7567 10.9145 10.9145 10.9186 10.9186 12.3720 12.3720 12.3770 12.3770 16.6101 16.6101 18.6271 18.6272 k = 0.0000 0.0000 0.0000 ( 1141 PWs) bands (ev): -23.1026 -23.1026 -5.6014 -5.6014 -4.4469 -4.4469 -4.4469 -4.4469 -1.4663 -1.4663 10.7613 10.7613 10.9214 10.9214 10.9214 10.9214 12.3682 12.3682 12.3682 12.3682 16.6043 16.6043 18.6284 18.6284 k = 0.0000 0.0000 0.0000 ( 1141 PWs) bands (ev): -23.1026 -23.1026 -5.6014 -5.6014 -4.4469 -4.4469 -4.4469 -4.4469 -1.4663 -1.4663 10.7613 10.7613 10.9214 10.9214 10.9214 10.9214 12.3682 12.3682 12.3682 12.3682 16.6043 16.6043 18.6284 18.6284 k = 0.0062 0.0062 0.0062 ( 1141 PWs) bands (ev): -23.1025 -23.1025 -5.6019 -5.6019 -4.4479 -4.4479 -4.4472 -4.4472 -1.4641 -1.4641 10.7568 10.7568 10.9162 10.9162 10.9169 10.9169 12.3743 12.3743 12.3745 12.3745 16.6101 16.6101 18.6268 18.6268 k = 0.0123 0.0123 0.0123 ( 1120 PWs) bands (ev): -23.1021 -23.1021 -5.6033 -5.6033 -4.4511 -4.4511 -4.4482 -4.4482 -1.4573 -1.4573 10.7434 10.7434 10.9007 10.9007 10.9035 10.9035 12.3924 12.3924 12.3932 12.3932 16.6272 16.6272 18.6222 18.6225 k = 0.0185 0.0185 0.0185 ( 1111 PWs) bands (ev): -23.1016 -23.1016 -5.6058 -5.6058 -4.4563 -4.4563 -4.4498 -4.4498 -1.4462 -1.4462 10.7214 10.7214 10.8755 10.8755 10.8819 10.8819 12.4219 12.4219 12.4236 12.4236 16.6552 16.6552 18.6146 18.6146 k = 0.0247 0.0247 0.0247 ( 1099 PWs) bands (ev): -23.1008 -23.1008 -5.6092 -5.6092 -4.4636 -4.4636 -4.4521 -4.4521 -1.4307 -1.4307 10.6915 10.6915 10.8412 10.8412 10.8531 10.8531 12.4619 12.4619 12.4647 12.4647 16.6933 16.6933 18.6039 18.6039 k = 0.0309 0.0309 0.0309 ( 1099 PWs) bands (ev): -23.0997 -23.0997 -5.6135 -5.6135 -4.4727 -4.4727 -4.4551 -4.4551 -1.4111 -1.4111 10.6543 10.6543 10.7992 10.7992 10.8180 10.8180 12.5114 12.5114 12.5155 12.5155 16.7404 16.7404 18.5902 18.5902 k = 0.0370 0.0370 0.0370 ( 1099 PWs) bands (ev): -23.0985 -23.0985 -5.6188 -5.6188 -4.4835 -4.4835 -4.4586 -4.4586 -1.3875 -1.3875 10.6102 10.6102 10.7505 10.7505 10.7777 10.7777 12.5694 12.5694 12.5748 12.5748 16.7953 16.7953 18.5736 18.5736 k = 0.0432 0.0432 0.0432 ( 1099 PWs) bands (ev): -23.0970 -23.0970 -5.6249 -5.6249 -4.4960 -4.4960 -4.4628 -4.4628 -1.3602 -1.3602 10.5598 10.5598 10.6967 10.6967 10.7333 10.7333 12.6348 12.6348 12.6414 12.6414 16.8566 16.8566 18.5540 18.5540 k = 0.0494 0.0494 0.0494 ( 1105 PWs) bands (ev): -23.0953 -23.0953 -5.6319 -5.6319 -4.5099 -4.5099 -4.4677 -4.4677 -1.3294 -1.3294 10.5032 10.5032 10.6394 10.6394 10.6855 10.6855 12.7068 12.7068 12.7146 12.7146 16.9230 16.9230 18.5318 18.5318 k = 0.0556 0.0556 0.0556 ( 1111 PWs) bands (ev): -23.0934 -23.0934 -5.6398 -5.6398 -4.5251 -4.5251 -4.4731 -4.4731 -1.2955 -1.2955 10.4408 10.4408 10.5800 10.5800 10.6352 10.6352 12.7844 12.7844 12.7933 12.7933 16.9931 16.9931 18.5068 18.5068 k = 0.0617 0.0617 0.0617 ( 1111 PWs) bands (ev): -23.0913 -23.0913 -5.6484 -5.6484 -4.5414 -4.5414 -4.4791 -4.4791 -1.2585 -1.2585 10.3730 10.3730 10.5197 10.5197 10.5829 10.5829 12.8671 12.8671 12.8770 12.8770 17.0655 17.0655 18.4794 18.4794 k = 0.0679 0.0679 0.0679 ( 1105 PWs) bands (ev): -23.0890 -23.0890 -5.6578 -5.6578 -4.5586 -4.5586 -4.4857 -4.4857 -1.2190 -1.2190 10.3004 10.3004 10.4592 10.4592 10.5290 10.5290 12.9541 12.9541 12.9649 12.9649 17.1393 17.1393 18.4498 18.4498 k = 0.0741 0.0741 0.0741 ( 1099 PWs) bands (ev): -23.0864 -23.0864 -5.6679 -5.6679 -4.5767 -4.5767 -4.4928 -4.4928 -1.1771 -1.1771 10.2241 10.2241 10.3989 10.3989 10.4740 10.4740 13.0450 13.0450 13.0566 13.0566 17.2134 17.2134 18.4181 18.4181 k = 0.0802 0.0802 0.0802 ( 1099 PWs) bands (ev): -23.0837 -23.0837 -5.6786 -5.6786 -4.5953 -4.5953 -4.5005 -4.5005 -1.1333 -1.1333 10.1452 10.1452 10.3388 10.3388 10.4181 10.4181 13.1392 13.1392 13.1515 13.1515 17.2873 17.2873 18.3847 18.3847 k = 0.0864 0.0864 0.0864 ( 1102 PWs) bands (ev): -23.0808 -23.0808 -5.6899 -5.6899 -4.6145 -4.6145 -4.5087 -4.5087 -1.0878 -1.0878 10.0646 10.0646 10.2791 10.2791 10.3616 10.3616 13.2362 13.2362 13.2493 13.2493 17.3603 17.3603 18.3498 18.3498 k = 0.0926 0.0926 0.0926 ( 1102 PWs) bands (ev): -23.0777 -23.0777 -5.7017 -5.7017 -4.6339 -4.6339 -4.5174 -4.5174 -1.0409 -1.0409 9.9834 9.9834 10.2195 10.2195 10.3045 10.3045 13.3358 13.3358 13.3496 13.3496 17.4321 17.4321 18.3140 18.3140 k = 0.0988 0.0988 0.0988 ( 1102 PWs) bands (ev): -23.0744 -23.0744 -5.7141 -5.7141 -4.6536 -4.6536 -4.5266 -4.5266 -0.9929 -0.9929 9.9026 9.9026 10.1600 10.1600 10.2470 10.2470 13.4376 13.4376 13.4520 13.4520 17.5027 17.5027 18.2776 18.2776 k = 0.1049 0.1049 0.1049 ( 1102 PWs) bands (ev): -23.0709 -23.0709 -5.7268 -5.7268 -4.6733 -4.6733 -4.5362 -4.5362 -0.9442 -0.9442 9.8227 9.8227 10.1006 10.1006 10.1892 10.1892 13.5411 13.5411 13.5563 13.5563 17.5720 17.5720 18.2410 18.2410 k = 0.1111 0.1111 0.1111 ( 1102 PWs) bands (ev): -23.0672 -23.0672 -5.7399 -5.7399 -4.6930 -4.6930 -4.5463 -4.5463 -0.8951 -0.8951 9.7447 9.7447 10.0412 10.0412 10.1311 10.1311 13.6460 13.6460 13.6620 13.6620 17.6400 17.6400 18.2048 18.2049 k = 0.1173 0.1173 0.1173 ( 1102 PWs) bands (ev): -23.0634 -23.0634 -5.7532 -5.7532 -4.7127 -4.7127 -4.5568 -4.5568 -0.8458 -0.8458 9.6689 9.6689 9.9819 9.9819 10.0727 10.0727 13.7521 13.7521 13.7689 13.7689 17.7067 17.7067 18.1695 18.1695 k = 0.1235 0.1235 0.1235 ( 1102 PWs) bands (ev): -23.0595 -23.0595 -5.7668 -5.7668 -4.7321 -4.7321 -4.5676 -4.5676 -0.7966 -0.7966 9.5960 9.5960 9.9225 9.9225 10.0141 10.0141 13.8589 13.8589 13.8766 13.8766 17.7724 17.7724 18.1356 18.1356 k = 0.1296 0.1296 0.1296 ( 1102 PWs) bands (ev): -23.0553 -23.0553 -5.7806 -5.7806 -4.7512 -4.7512 -4.5788 -4.5788 -0.7478 -0.7478 9.5265 9.5265 9.8630 9.8630 9.9551 9.9551 13.9662 13.9662 13.9848 13.9848 17.8370 17.8370 18.1038 18.1038 k = 0.1358 0.1358 0.1358 ( 1096 PWs) bands (ev): -23.0510 -23.0510 -5.7944 -5.7944 -4.7700 -4.7700 -4.5904 -4.5904 -0.6997 -0.6997 9.4606 9.4606 9.8034 9.8034 9.8959 9.8959 14.0735 14.0735 14.0932 14.0932 17.9005 17.9005 18.0746 18.0746 k = 0.1420 0.1420 0.1420 ( 1096 PWs) bands (ev): -23.0466 -23.0466 -5.8083 -5.8083 -4.7885 -4.7885 -4.6022 -4.6022 -0.6524 -0.6524 9.3989 9.3989 9.7436 9.7436 9.8364 9.8364 14.1805 14.1805 14.2015 14.2015 17.9630 17.9630 18.0486 18.0486 k = 0.1481 0.1481 0.1481 ( 1099 PWs) bands (ev): -23.0421 -23.0421 -5.8222 -5.8222 -4.8064 -4.8064 -4.6144 -4.6144 -0.6063 -0.6063 9.3414 9.3414 9.6836 9.6836 9.7765 9.7765 14.2868 14.2868 14.3092 14.3092 18.0240 18.0240 18.0265 18.0265 k = 0.1543 0.1543 0.1543 ( 1093 PWs) bands (ev): -23.0374 -23.0374 -5.8361 -5.8361 -4.8240 -4.8240 -4.6267 -4.6267 -0.5614 -0.5614 9.2886 9.2886 9.6234 9.6234 9.7162 9.7162 14.3921 14.3921 14.4160 14.4160 18.0088 18.0088 18.0204 18.0204 k = 0.1605 0.1605 0.1605 ( 1093 PWs) bands (ev): -23.0326 -23.0326 -5.8498 -5.8498 -4.8410 -4.8410 -4.6394 -4.6394 -0.5181 -0.5181 9.2405 9.2405 9.5629 9.5629 9.6555 9.6555 14.4959 14.4959 14.5215 14.5215 17.9961 17.9961 18.0070 18.0070 k = 0.1667 0.1667 0.1667 ( 1093 PWs) bands (ev): -23.0277 -23.0277 -5.8633 -5.8633 -4.8575 -4.8575 -4.6522 -4.6522 -0.4764 -0.4764 9.1974 9.1974 9.5021 9.5021 9.5944 9.5944 14.5979 14.5979 14.6254 14.6254 17.9890 17.9890 17.9992 17.9992 k = 0.1728 0.1728 0.1728 ( 1093 PWs) bands (ev): -23.0227 -23.0227 -5.8767 -5.8767 -4.8734 -4.8734 -4.6652 -4.6652 -0.4366 -0.4366 9.1591 9.1591 9.4410 9.4410 9.5328 9.5328 14.6976 14.6976 14.7273 14.7273 17.9880 17.9880 17.9978 17.9978 k = 0.1790 0.1790 0.1790 ( 1093 PWs) bands (ev): -23.0176 -23.0176 -5.8898 -5.8898 -4.8887 -4.8887 -4.6783 -4.6783 -0.3986 -0.3986 9.1259 9.1259 9.3796 9.3796 9.4708 9.4708 14.7948 14.7948 14.8269 14.8269 17.9935 17.9935 18.0031 18.0031 k = 0.1852 0.1852 0.1852 ( 1099 PWs) bands (ev): -23.0125 -23.0125 -5.9027 -5.9027 -4.9035 -4.9035 -4.6915 -4.6915 -0.3627 -0.3627 9.0975 9.0975 9.3178 9.3178 9.4082 9.4082 14.8890 14.8890 14.9238 14.9238 18.0061 18.0061 18.0155 18.0155 k = 0.1914 0.1914 0.1914 ( 1096 PWs) bands (ev): -23.0072 -23.0072 -5.9152 -5.9152 -4.9177 -4.9177 -4.7049 -4.7049 -0.3288 -0.3288 9.0740 9.0740 9.2557 9.2557 9.3452 9.3452 14.9801 14.9801 15.0178 15.0178 18.0260 18.0260 18.0354 18.0354 k = 0.1975 0.1975 0.1975 ( 1096 PWs) bands (ev): -23.0019 -23.0019 -5.9275 -5.9275 -4.9312 -4.9312 -4.7183 -4.7183 -0.2970 -0.2970 9.0551 9.0551 9.1932 9.1932 9.2816 9.2816 15.0679 15.0679 15.1087 15.1087 18.0534 18.0534 18.0630 18.0630 k = 0.2037 0.2037 0.2037 ( 1102 PWs) bands (ev): -22.9966 -22.9966 -5.9394 -5.9394 -4.9441 -4.9441 -4.7317 -4.7317 -0.2674 -0.2674 9.0403 9.0403 9.1307 9.1307 9.2176 9.2176 15.1522 15.1522 15.1963 15.1963 18.0885 18.0885 18.0985 18.0985 k = 0.2099 0.2099 0.2099 ( 1102 PWs) bands (ev): -22.9911 -22.9911 -5.9510 -5.9510 -4.9565 -4.9565 -4.7452 -4.7452 -0.2399 -0.2399 9.0284 9.0284 9.0691 9.0691 9.1531 9.1531 15.2329 15.2329 15.2806 15.2806 18.0887 18.0887 18.1312 18.1312 k = 0.2160 0.2160 0.2160 ( 1102 PWs) bands (ev): -22.9857 -22.9857 -5.9622 -5.9622 -4.9681 -4.9681 -4.7587 -4.7587 -0.2145 -0.2145 8.9979 8.9979 9.0296 9.0296 9.0881 9.0881 15.3102 15.3102 15.3617 15.3617 17.9388 17.9388 18.1816 18.1816 k = 0.2222 0.2222 0.2222 ( 1102 PWs) bands (ev): -22.9802 -22.9802 -5.9731 -5.9731 -4.9792 -4.9792 -4.7721 -4.7721 -0.1910 -0.1910 8.9368 8.9368 9.0228 9.0228 9.0237 9.0237 15.3842 15.3842 15.4397 15.4397 17.7691 17.7691 18.2393 18.2393 k = 0.2284 0.2284 0.2284 ( 1108 PWs) bands (ev): -22.9747 -22.9747 -5.9836 -5.9836 -4.9897 -4.9897 -4.7855 -4.7855 -0.1695 -0.1695 8.8731 8.8731 8.9571 8.9571 9.0231 9.0231 15.4551 15.4551 15.5147 15.5147 17.5899 17.5899 18.3040 18.3040 k = 0.2346 0.2346 0.2346 ( 1108 PWs) bands (ev): -22.9691 -22.9691 -5.9937 -5.9937 -4.9995 -4.9995 -4.7989 -4.7989 -0.1498 -0.1498 8.8088 8.8088 8.8910 8.8910 9.0251 9.0251 15.5232 15.5232 15.5871 15.5871 17.4076 17.4076 18.3752 18.3752 k = 0.2407 0.2407 0.2407 ( 1108 PWs) bands (ev): -22.9636 -22.9636 -6.0035 -6.0035 -5.0087 -5.0087 -4.8121 -4.8121 -0.1318 -0.1318 8.7442 8.7442 8.8248 8.8248 9.0290 9.0290 15.5889 15.5889 15.6572 15.6572 17.2267 17.2267 18.4524 18.4524 k = 0.2469 0.2469 0.2469 ( 1096 PWs) bands (ev): -22.9581 -22.9581 -6.0130 -6.0130 -5.0174 -5.0174 -4.8252 -4.8252 -0.1153 -0.1153 8.6794 8.6794 8.7584 8.7584 9.0339 9.0339 15.6527 15.6527 15.7254 15.7254 17.0501 17.0501 18.5350 18.5350 k = 0.2531 0.2531 0.2531 ( 1099 PWs) bands (ev): -22.9525 -22.9525 -6.0221 -6.0221 -5.0254 -5.0254 -4.8382 -4.8382 -0.1002 -0.1002 8.6146 8.6146 8.6919 8.6919 9.0391 9.0391 15.7148 15.7148 15.7921 15.7921 16.8799 16.8799 18.6223 18.6223 k = 0.2593 0.2593 0.2593 ( 1105 PWs) bands (ev): -22.9470 -22.9470 -6.0309 -6.0309 -5.0329 -5.0329 -4.8510 -4.8510 -0.0863 -0.0863 8.5498 8.5498 8.6253 8.6253 9.0438 9.0438 15.7757 15.7757 15.8577 15.8577 16.7179 16.7179 18.7137 18.7137 k = 0.2654 0.2654 0.2654 ( 1105 PWs) bands (ev): -22.9415 -22.9415 -6.0393 -6.0393 -5.0399 -5.0399 -4.8637 -4.8637 -0.0734 -0.0734 8.4851 8.4851 8.5589 8.5589 9.0472 9.0472 15.8358 15.8358 15.9226 15.9226 16.5656 16.5656 18.8084 18.8084 k = 0.2716 0.2716 0.2716 ( 1111 PWs) bands (ev): -22.9361 -22.9361 -6.0475 -6.0475 -5.0463 -5.0463 -4.8762 -4.8762 -0.0613 -0.0613 8.4205 8.4205 8.4925 8.4925 9.0483 9.0483 15.8954 15.8954 15.9873 15.9873 16.4244 16.4244 18.9058 18.9058 k = 0.2778 0.2778 0.2778 ( 1111 PWs) bands (ev): -22.9307 -22.9307 -6.0554 -6.0554 -5.0523 -5.0523 -4.8884 -4.8884 -0.0500 -0.0500 8.3563 8.3563 8.4265 8.4265 9.0465 9.0465 15.9544 15.9544 16.0520 16.0520 16.2958 16.2958 19.0052 19.0052 k = 0.2840 0.2840 0.2840 ( 1105 PWs) bands (ev): -22.9253 -22.9253 -6.0630 -6.0630 -5.0577 -5.0577 -4.9005 -4.9005 -0.0390 -0.0390 8.2924 8.2924 8.3608 8.3608 9.0407 9.0407 16.0114 16.0114 16.1171 16.1171 16.1825 16.1825 19.1059 19.1059 k = 0.2901 0.2901 0.2901 ( 1105 PWs) bands (ev): -22.9200 -22.9200 -6.0703 -6.0703 -5.0627 -5.0627 -4.9123 -4.9123 -0.0284 -0.0284 8.2289 8.2289 8.2956 8.2956 9.0302 9.0302 16.0416 16.0416 16.1103 16.1103 16.1829 16.1829 19.2073 19.2073 k = 0.2963 0.2963 0.2963 ( 1111 PWs) bands (ev): -22.9148 -22.9148 -6.0774 -6.0774 -5.0673 -5.0673 -4.9239 -4.9239 -0.0178 -0.0178 8.1660 8.1660 8.2309 8.2309 9.0144 9.0144 15.9765 15.9765 16.1491 16.1491 16.2497 16.2497 19.3088 19.3088 k = 0.3025 0.3025 0.3025 ( 1112 PWs) bands (ev): -22.9096 -22.9096 -6.0843 -6.0843 -5.0715 -5.0715 -4.9352 -4.9352 -0.0072 -0.0072 8.1038 8.1038 8.1668 8.1668 8.9925 8.9925 15.9061 15.9061 16.2095 16.2095 16.3176 16.3176 19.4098 19.4098 k = 0.3086 0.3086 0.3086 ( 1112 PWs) bands (ev): -22.9045 -22.9045 -6.0909 -6.0909 -5.0753 -5.0753 -4.9463 -4.9463 0.0036 0.0036 8.0423 8.0423 8.1036 8.1036 8.9641 8.9641 15.8493 15.8493 16.2732 16.2732 16.3868 16.3868 19.5100 19.5100 k = 0.3148 0.3148 0.3148 ( 1112 PWs) bands (ev): -22.8995 -22.8995 -6.0973 -6.0973 -5.0788 -5.0788 -4.9570 -4.9570 0.0149 0.0149 7.9817 7.9817 8.0412 8.0412 8.9289 8.9289 15.8079 15.8079 16.3389 16.3389 16.4575 16.4575 19.6087 19.6087 k = 0.3210 0.3210 0.3210 ( 1112 PWs) bands (ev): -22.8946 -22.8946 -6.1035 -6.1035 -5.0820 -5.0820 -4.9675 -4.9675 0.0267 0.0267 7.9220 7.9220 7.9797 7.9797 8.8866 8.8866 15.7822 15.7822 16.4065 16.4065 16.5298 16.5298 19.7057 19.7057 k = 0.3272 0.3272 0.3272 ( 1112 PWs) bands (ev): -22.8898 -22.8898 -6.1095 -6.1095 -5.0849 -5.0849 -4.9777 -4.9777 0.0391 0.0391 7.8633 7.8633 7.9194 7.9194 8.8371 8.8371 15.7724 15.7724 16.4759 16.4759 16.6037 16.6037 19.8004 19.8004 k = 0.3333 0.3333 0.3333 ( 1112 PWs) bands (ev): -22.8851 -22.8851 -6.1153 -6.1153 -5.0876 -5.0876 -4.9875 -4.9875 0.0523 0.0523 7.8058 7.8058 7.8602 7.8602 8.7808 8.7808 15.7783 15.7783 16.5470 16.5470 16.6793 16.6793 19.8927 19.8927 k = 0.3395 0.3395 0.3395 ( 1112 PWs) bands (ev): -22.8805 -22.8805 -6.1209 -6.1209 -5.0901 -5.0901 -4.9971 -4.9971 0.0663 0.0663 7.7496 7.7496 7.8023 7.8023 8.7178 8.7178 15.7993 15.7993 16.6200 16.6200 16.7566 16.7566 19.9821 19.9821 k = 0.3457 0.3457 0.3457 ( 1109 PWs) bands (ev): -22.8761 -22.8761 -6.1263 -6.1263 -5.0923 -5.0923 -5.0063 -5.0063 0.0812 0.0812 7.6946 7.6946 7.7457 7.7457 8.6485 8.6485 15.8351 15.8351 16.6947 16.6947 16.8356 16.8356 20.0684 20.0684 k = 0.3519 0.3519 0.3519 ( 1100 PWs) bands (ev): -22.8717 -22.8717 -6.1316 -6.1316 -5.0944 -5.0944 -5.0152 -5.0152 0.0970 0.0970 7.6411 7.6411 7.6906 7.6906 8.5737 8.5737 15.8850 15.8850 16.7711 16.7711 16.9162 16.9162 20.1515 20.1515 k = 0.3580 0.3580 0.3580 ( 1100 PWs) bands (ev): -22.8675 -22.8675 -6.1366 -6.1366 -5.0964 -5.0964 -5.0237 -5.0237 0.1139 0.1139 7.5890 7.5890 7.6370 7.6370 8.4938 8.4938 15.9480 15.9480 16.8492 16.8492 16.9985 16.9985 20.2310 20.2310 k = 0.3642 0.3642 0.3642 ( 1100 PWs) bands (ev): -22.8635 -22.8635 -6.1415 -6.1415 -5.0982 -5.0982 -5.0319 -5.0319 0.1316 0.1316 7.5385 7.5385 7.5851 7.5851 8.4097 8.4097 16.0234 16.0234 16.9288 16.9288 17.0822 17.0822 20.3068 20.3068 k = 0.3704 0.3704 0.3704 ( 1100 PWs) bands (ev): -22.8595 -22.8595 -6.1462 -6.1462 -5.1000 -5.1000 -5.0398 -5.0398 0.1504 0.1504 7.4897 7.4897 7.5349 7.5349 8.3221 8.3221 16.1102 16.1102 17.0100 17.0100 17.1673 17.1673 20.3787 20.3787 k = 0.3765 0.3765 0.3765 ( 1094 PWs) bands (ev): -22.8557 -22.8557 -6.1508 -6.1508 -5.1016 -5.1016 -5.0473 -5.0473 0.1700 0.1700 7.4427 7.4427 7.4865 7.4865 8.2319 8.2319 16.2074 16.2074 17.0925 17.0925 17.2537 17.2537 20.4467 20.4467 k = 0.3827 0.3827 0.3827 ( 1100 PWs) bands (ev): -22.8521 -22.8521 -6.1551 -6.1551 -5.1032 -5.1032 -5.0544 -5.0544 0.1904 0.1904 7.3974 7.3974 7.4399 7.4399 8.1398 8.1398 16.3139 16.3139 17.1762 17.1762 17.3411 17.3411 20.5106 20.5106 k = 0.3889 0.3889 0.3889 ( 1106 PWs) bands (ev): -22.8486 -22.8486 -6.1593 -6.1593 -5.1048 -5.1048 -5.0612 -5.0612 0.2115 0.2115 7.3540 7.3540 7.3953 7.3953 8.0467 8.0467 16.4287 16.4287 17.2609 17.2609 17.4294 17.4294 20.5703 20.5703 k = 0.3951 0.3951 0.3951 ( 1100 PWs) bands (ev): -22.8453 -22.8453 -6.1633 -6.1633 -5.1062 -5.1062 -5.0676 -5.0676 0.2333 0.2333 7.3126 7.3126 7.3527 7.3527 7.9534 7.9534 16.5508 16.5508 17.3466 17.3466 17.5183 17.5183 20.6256 20.6256 k = 0.4012 0.4012 0.4012 ( 1100 PWs) bands (ev): -22.8422 -22.8422 -6.1670 -6.1670 -5.1076 -5.1076 -5.0737 -5.0737 0.2555 0.2555 7.2732 7.2732 7.3122 7.3122 7.8607 7.8607 16.6788 16.6788 17.4330 17.4330 17.6076 17.6076 20.6765 20.6765 k = 0.4074 0.4074 0.4074 ( 1094 PWs) bands (ev): -22.8392 -22.8392 -6.1706 -6.1706 -5.1090 -5.1090 -5.0794 -5.0794 0.2780 0.2780 7.2358 7.2358 7.2738 7.2738 7.7693 7.7693 16.8117 16.8117 17.5198 17.5198 17.6970 17.6970 20.7228 20.7228 k = 0.4136 0.4136 0.4136 ( 1094 PWs) bands (ev): -22.8364 -22.8364 -6.1740 -6.1740 -5.1103 -5.1103 -5.0848 -5.0848 0.3006 0.3006 7.2006 7.2006 7.2377 7.2377 7.6800 7.6800 16.9481 16.9481 17.6070 17.6070 17.7860 17.7860 20.7643 20.7643 k = 0.4198 0.4198 0.4198 ( 1088 PWs) bands (ev): -22.8338 -22.8338 -6.1772 -6.1772 -5.1116 -5.1116 -5.0897 -5.0897 0.3232 0.3232 7.1675 7.1675 7.2038 7.2038 7.5935 7.5935 17.0867 17.0867 17.6942 17.6942 17.8743 17.8743 20.8011 20.8011 k = 0.4259 0.4259 0.4259 ( 1082 PWs) bands (ev): -22.8313 -22.8313 -6.1801 -6.1801 -5.1128 -5.1128 -5.0943 -5.0943 0.3454 0.3454 7.1367 7.1367 7.1722 7.1722 7.5105 7.5105 17.2259 17.2259 17.7815 17.7815 17.9614 17.9614 20.8328 20.8328 k = 0.4321 0.4321 0.4321 ( 1082 PWs) bands (ev): -22.8291 -22.8291 -6.1829 -6.1829 -5.1140 -5.1140 -5.0986 -5.0986 0.3670 0.3670 7.1081 7.1081 7.1430 7.1430 7.4316 7.4316 17.3639 17.3639 17.8686 17.8686 18.0467 18.0467 20.8593 20.8593 k = 0.4383 0.4383 0.4383 ( 1082 PWs) bands (ev): -22.8270 -22.8270 -6.1854 -6.1854 -5.1151 -5.1151 -5.1025 -5.1025 0.3879 0.3879 7.0818 7.0818 7.1161 7.1161 7.3574 7.3574 17.4987 17.4987 17.9555 17.9555 18.1295 18.1295 20.8806 20.8806 k = 0.4444 0.4444 0.4444 ( 1082 PWs) bands (ev): -22.8251 -22.8251 -6.1877 -6.1877 -5.1161 -5.1161 -5.1060 -5.1060 0.4078 0.4078 7.0577 7.0577 7.0917 7.0917 7.2886 7.2886 17.6279 17.6279 18.0424 18.0424 18.2092 18.2092 20.8966 20.8966 k = 0.4506 0.4506 0.4506 ( 1082 PWs) bands (ev): -22.8234 -22.8234 -6.1898 -6.1898 -5.1171 -5.1171 -5.1091 -5.1091 0.4264 0.4264 7.0360 7.0360 7.0698 7.0698 7.2256 7.2256 17.7488 17.7488 18.1293 18.1293 18.2849 18.2849 20.9074 20.9074 k = 0.4568 0.4568 0.4568 ( 1082 PWs) bands (ev): -22.8219 -22.8219 -6.1916 -6.1916 -5.1179 -5.1179 -5.1119 -5.1119 0.4435 0.4435 7.0165 7.0165 7.0504 7.0504 7.1690 7.1690 17.8586 17.8586 18.2162 18.2162 18.3556 18.3556 20.9133 20.9133 k = 0.4630 0.4630 0.4630 ( 1082 PWs) bands (ev): -22.8206 -22.8206 -6.1932 -6.1932 -5.1187 -5.1187 -5.1143 -5.1143 0.4589 0.4589 6.9992 6.9992 7.0335 7.0335 7.1194 7.1194 17.9551 17.9551 18.3020 18.3020 18.4203 18.4203 20.9148 20.9148 k = 0.4691 0.4691 0.4691 ( 1082 PWs) bands (ev): -22.8195 -22.8195 -6.1946 -6.1946 -5.1193 -5.1193 -5.1163 -5.1163 0.4723 0.4723 6.9841 6.9841 7.0191 7.0191 7.0772 7.0772 18.0367 18.0367 18.3848 18.3848 18.4779 18.4779 20.9127 20.9127 k = 0.4753 0.4753 0.4753 ( 1082 PWs) bands (ev): -22.8186 -22.8186 -6.1957 -6.1957 -5.1199 -5.1199 -5.1179 -5.1179 0.4835 0.4835 6.9709 6.9709 7.0074 7.0074 7.0430 7.0430 18.1029 18.1029 18.4611 18.4611 18.5271 18.5271 20.9083 20.9083 k = 0.4815 0.4815 0.4815 ( 1088 PWs) bands (ev): -22.8179 -22.8179 -6.1966 -6.1966 -5.1203 -5.1203 -5.1192 -5.1192 0.4924 0.4924 6.9596 6.9596 6.9982 6.9982 7.0171 7.0171 18.1539 18.1539 18.5267 18.5267 18.5669 18.5669 20.9030 20.9031 k = 0.4877 0.4877 0.4877 ( 1088 PWs) bands (ev): -22.8174 -22.8174 -6.1972 -6.1972 -5.1206 -5.1206 -5.1202 -5.1202 0.4989 0.4989 6.9504 6.9504 6.9917 6.9917 6.9995 6.9995 18.1901 18.1901 18.5773 18.5773 18.5962 18.5962 20.8965 20.8965 k = 0.4938 0.4938 0.4938 ( 1088 PWs) bands (ev): -22.8171 -22.8171 -6.1976 -6.1976 -5.1208 -5.1208 -5.1207 -5.1207 0.5028 0.5028 6.9442 6.9442 6.9877 6.9877 6.9896 6.9896 18.2117 18.2117 18.6093 18.6093 18.6142 18.6142 20.8916 20.8917 k = 0.5000 0.5000 0.5000 ( 1088 PWs) bands (ev): -22.8170 -22.8170 -6.1977 -6.1977 -5.1209 -5.1209 -5.1209 -5.1209 0.5042 0.5042 6.9420 6.9420 6.9864 6.9864 6.9864 6.9864 18.2189 18.2189 18.6202 18.6202 18.6202 18.6202 20.8892 20.8895 k = 0.5000 0.5000 0.5000 ( 1088 PWs) bands (ev): -22.8170 -22.8170 -6.1977 -6.1977 -5.1209 -5.1209 -5.1209 -5.1209 0.5042 0.5042 6.9420 6.9420 6.9864 6.9864 6.9864 6.9864 18.2189 18.2189 18.6202 18.6202 18.6202 18.6202 20.8892 20.8894 k = 0.4924 0.5000 0.4924 ( 1088 PWs) bands (ev): -22.8171 -22.8171 -6.1976 -6.1976 -5.1210 -5.1210 -5.1206 -5.1206 0.5028 0.5028 6.9442 6.9442 6.9878 6.9878 6.9895 6.9895 18.2117 18.2117 18.6092 18.6092 18.6142 18.6142 20.8901 20.8903 k = 0.4848 0.5000 0.4848 ( 1088 PWs) bands (ev): -22.8174 -22.8174 -6.1972 -6.1972 -5.1213 -5.1213 -5.1195 -5.1195 0.4989 0.4989 6.9505 6.9505 6.9919 6.9919 6.9993 6.9993 18.1900 18.1900 18.5771 18.5771 18.5961 18.5961 20.8876 20.8876 k = 0.4773 0.5000 0.4773 ( 1086 PWs) bands (ev): -22.8179 -22.8179 -6.1966 -6.1966 -5.1217 -5.1217 -5.1178 -5.1178 0.4924 0.4924 6.9599 6.9599 6.9987 6.9987 7.0165 7.0165 18.1535 18.1535 18.5264 18.5264 18.5666 18.5666 20.8827 20.8827 k = 0.4697 0.5000 0.4697 ( 1086 PWs) bands (ev): -22.8186 -22.8186 -6.1957 -6.1957 -5.1223 -5.1223 -5.1155 -5.1155 0.4834 0.4834 6.9715 6.9715 7.0084 7.0084 7.0418 7.0418 18.1020 18.1020 18.4608 18.4608 18.5262 18.5262 20.8758 20.8758 k = 0.4621 0.5000 0.4621 ( 1086 PWs) bands (ev): -22.8195 -22.8195 -6.1946 -6.1946 -5.1231 -5.1231 -5.1124 -5.1124 0.4720 0.4720 6.9851 6.9851 7.0208 7.0208 7.0753 7.0753 18.0350 18.0350 18.3845 18.3845 18.4759 18.4759 20.8669 20.8669 k = 0.4545 0.5000 0.4545 ( 1082 PWs) bands (ev): -22.8206 -22.8206 -6.1933 -6.1933 -5.1241 -5.1241 -5.1087 -5.1087 0.4585 0.4585 7.0004 7.0004 7.0361 7.0361 7.1169 7.1169 17.9525 17.9525 18.3014 18.3014 18.4166 18.4166 20.8561 20.8561 k = 0.4470 0.5000 0.4470 ( 1078 PWs) bands (ev): -22.8219 -22.8219 -6.1918 -6.1918 -5.1253 -5.1253 -5.1043 -5.1043 0.4429 0.4429 7.0177 7.0177 7.0542 7.0542 7.1660 7.1660 17.8552 17.8552 18.2147 18.2147 18.3494 18.3494 20.8434 20.8434 k = 0.4394 0.5000 0.4394 ( 1078 PWs) bands (ev): -22.8234 -22.8234 -6.1900 -6.1900 -5.1266 -5.1266 -5.0992 -5.0992 0.4255 0.4255 7.0368 7.0368 7.0751 7.0751 7.2223 7.2223 17.7447 17.7447 18.1260 18.1260 18.2754 18.2754 20.8288 20.8288 k = 0.4318 0.5000 0.4318 ( 1078 PWs) bands (ev): -22.8251 -22.8251 -6.1881 -6.1881 -5.1281 -5.1281 -5.0934 -5.0934 0.4065 0.4065 7.0579 7.0579 7.0985 7.0985 7.2855 7.2855 17.6233 17.6233 18.0360 18.0360 18.1954 18.1954 20.8124 20.8124 k = 0.4242 0.5000 0.4242 ( 1078 PWs) bands (ev): -22.8270 -22.8270 -6.1861 -6.1861 -5.1297 -5.1297 -5.0870 -5.0870 0.3861 0.3861 7.0811 7.0811 7.1244 7.1244 7.3551 7.3551 17.4936 17.4936 17.9447 17.9447 18.1104 18.1104 20.7942 20.7942 k = 0.4167 0.5000 0.4167 ( 1078 PWs) bands (ev): -22.8290 -22.8290 -6.1839 -6.1839 -5.1315 -5.1315 -5.0799 -5.0799 0.3646 0.3646 7.1063 7.1063 7.1525 7.1525 7.4308 7.4308 17.3581 17.3581 17.8520 17.8520 18.0213 18.0213 20.7743 20.7743 k = 0.4091 0.5000 0.4091 ( 1084 PWs) bands (ev): -22.8312 -22.8312 -6.1815 -6.1815 -5.1333 -5.1333 -5.0721 -5.0721 0.3422 0.3422 7.1336 7.1336 7.1826 7.1826 7.5122 7.5122 17.2189 17.2189 17.7579 17.7579 17.9289 17.9289 20.7526 20.7526 k = 0.4015 0.5000 0.4015 ( 1084 PWs) bands (ev): -22.8336 -22.8336 -6.1791 -6.1791 -5.1353 -5.1353 -5.0637 -5.0637 0.3191 0.3191 7.1631 7.1631 7.2145 7.2145 7.5989 7.5989 17.0778 17.0778 17.6624 17.6624 17.8338 17.8338 20.7294 20.7294 k = 0.3939 0.5000 0.3939 ( 1088 PWs) bands (ev): -22.8362 -22.8362 -6.1767 -6.1767 -5.1374 -5.1374 -5.0546 -5.0546 0.2956 0.2956 7.1946 7.1946 7.2478 7.2478 7.6905 7.6905 16.9362 16.9362 17.5655 17.5655 17.7368 17.7368 20.7045 20.7045 k = 0.3864 0.5000 0.3864 ( 1088 PWs) bands (ev): -22.8389 -22.8389 -6.1742 -6.1742 -5.1396 -5.1396 -5.0448 -5.0448 0.2720 0.2720 7.2282 7.2282 7.2822 7.2822 7.7866 7.7866 16.7956 16.7956 17.4674 17.4674 17.6385 17.6385 20.6781 20.6781 k = 0.3788 0.5000 0.3788 ( 1092 PWs) bands (ev): -22.8418 -22.8418 -6.1717 -6.1717 -5.1418 -5.1418 -5.0344 -5.0344 0.2484 0.2484 7.2638 7.2638 7.3176 7.3176 7.8868 7.8868 16.6570 16.6570 17.3684 17.3684 17.5395 17.5395 20.6502 20.6502 k = 0.3712 0.5000 0.3712 ( 1092 PWs) bands (ev): -22.8448 -22.8448 -6.1693 -6.1693 -5.1440 -5.1440 -5.0234 -5.0234 0.2250 0.2250 7.3015 7.3015 7.3535 7.3535 7.9906 7.9906 16.5215 16.5215 17.2685 17.2685 17.4404 17.4404 20.6210 20.6210 k = 0.3636 0.5000 0.3636 ( 1092 PWs) bands (ev): -22.8480 -22.8480 -6.1670 -6.1670 -5.1462 -5.1462 -5.0117 -5.0117 0.2021 0.2021 7.3411 7.3411 7.3897 7.3897 8.0977 8.0977 16.3898 16.3898 17.1681 17.1681 17.3418 17.3418 20.5903 20.5903 k = 0.3561 0.5000 0.3561 ( 1104 PWs) bands (ev): -22.8513 -22.8513 -6.1648 -6.1648 -5.1484 -5.1484 -4.9994 -4.9994 0.1799 0.1799 7.3823 7.3823 7.4260 7.4260 8.2075 8.2075 16.2630 16.2630 17.0672 17.0672 17.2442 17.2442 20.5583 20.5583 k = 0.3485 0.5000 0.3485 ( 1096 PWs) bands (ev): -22.8548 -22.8548 -6.1628 -6.1628 -5.1505 -5.1505 -4.9865 -4.9865 0.1585 0.1585 7.4248 7.4248 7.4625 7.4625 8.3195 8.3195 16.1417 16.1417 16.9661 16.9661 17.1482 17.1482 20.5250 20.5250 k = 0.3409 0.5000 0.3409 ( 1096 PWs) bands (ev): -22.8583 -22.8583 -6.1610 -6.1610 -5.1524 -5.1524 -4.9730 -4.9730 0.1380 0.1380 7.4673 7.4673 7.4998 7.4998 8.4334 8.4334 16.0267 16.0267 16.8648 16.8648 17.0545 17.0545 20.4906 20.4906 k = 0.3333 0.5000 0.3333 ( 1102 PWs) bands (ev): -22.8620 -22.8620 -6.1595 -6.1595 -5.1542 -5.1542 -4.9589 -4.9589 0.1187 0.1187 7.5073 7.5073 7.5400 7.5400 8.5485 8.5485 15.9187 15.9187 16.7635 16.7635 16.9635 16.9635 20.4549 20.4549 k = 0.3258 0.5000 0.3258 ( 1094 PWs) bands (ev): -22.8658 -22.8658 -6.1583 -6.1583 -5.1557 -5.1557 -4.9443 -4.9443 0.1007 0.1007 7.5423 7.5423 7.5853 7.5853 8.6644 8.6644 15.8185 15.8185 16.6623 16.6623 16.8759 16.8759 20.4181 20.4181 k = 0.3182 0.5000 0.3182 ( 1094 PWs) bands (ev): -22.8696 -22.8696 -6.1574 -6.1574 -5.1570 -5.1570 -4.9291 -4.9291 0.0840 0.0840 7.5724 7.5724 7.6350 7.6350 8.7806 8.7806 15.7266 15.7266 16.5613 16.5613 16.7923 16.7923 20.3801 20.3801 k = 0.3106 0.5000 0.3106 ( 1094 PWs) bands (ev): -22.8736 -22.8736 -6.1570 -6.1570 -5.1580 -5.1580 -4.9134 -4.9134 0.0687 0.0687 7.5983 7.5983 7.6879 7.6879 8.8964 8.8964 15.6437 15.6437 16.4608 16.4608 16.7132 16.7132 20.3411 20.3411 k = 0.3030 0.5000 0.3030 ( 1090 PWs) bands (ev): -22.8777 -22.8777 -6.1570 -6.1570 -5.1585 -5.1585 -4.8972 -4.8972 0.0550 0.0550 7.6203 7.6203 7.7432 7.7432 9.0114 9.0114 15.5703 15.5703 16.3608 16.3608 16.6392 16.6392 20.3009 20.3009 k = 0.2955 0.5000 0.2955 ( 1090 PWs) bands (ev): -22.8818 -22.8818 -6.1576 -6.1576 -5.1587 -5.1587 -4.8805 -4.8805 0.0428 0.0428 7.6383 7.6383 7.8007 7.8007 9.1249 9.1249 15.5070 15.5070 16.2615 16.2615 16.5707 16.5707 20.2596 20.2596 k = 0.2879 0.5000 0.2879 ( 1094 PWs) bands (ev): -22.8859 -22.8859 -6.1586 -6.1586 -5.1584 -5.1584 -4.8634 -4.8634 0.0323 0.0323 7.6521 7.6521 7.8602 7.8602 9.2363 9.2363 15.4543 15.4543 16.1631 16.1631 16.5085 16.5085 20.2172 20.2172 k = 0.2803 0.5000 0.2803 ( 1098 PWs) bands (ev): -22.8902 -22.8902 -6.1603 -6.1603 -5.1575 -5.1575 -4.8459 -4.8459 0.0235 0.0235 7.6614 7.6614 7.9214 7.9214 9.3449 9.3449 15.4125 15.4125 16.0658 16.0658 16.4530 16.4530 20.1736 20.1736 k = 0.2727 0.5000 0.2727 ( 1098 PWs) bands (ev): -22.8944 -22.8944 -6.1625 -6.1625 -5.1562 -5.1562 -4.8279 -4.8279 0.0163 0.0163 7.6661 7.6661 7.9844 7.9844 9.4503 9.4503 15.3821 15.3821 15.9697 15.9697 16.4049 16.4049 20.1288 20.1288 k = 0.2652 0.5000 0.2652 ( 1106 PWs) bands (ev): -22.8987 -22.8987 -6.1654 -6.1654 -5.1542 -5.1542 -4.8097 -4.8097 0.0108 0.0108 7.6659 7.6659 8.0490 8.0490 9.5517 9.5517 15.3633 15.3633 15.8750 15.8750 16.3647 16.3647 20.0827 20.0827 k = 0.2576 0.5000 0.2576 ( 1106 PWs) bands (ev): -22.9031 -22.9031 -6.1688 -6.1688 -5.1516 -5.1516 -4.7911 -4.7911 0.0070 0.0070 7.6607 7.6607 8.1152 8.1152 9.6486 9.6486 15.3562 15.3562 15.7819 15.7819 16.3330 16.3330 20.0351 20.0351 k = 0.2500 0.5000 0.2500 ( 1106 PWs) bands (ev): -22.9074 -22.9074 -6.1730 -6.1730 -5.1484 -5.1484 -4.7722 -4.7722 0.0048 0.0048 7.6505 7.6505 8.1828 8.1828 9.7403 9.7403 15.3609 15.3609 15.6905 15.6905 16.3104 16.3104 19.9859 19.9859 k = 0.2424 0.5000 0.2424 ( 1106 PWs) bands (ev): -22.9117 -22.9117 -6.1777 -6.1777 -5.1445 -5.1445 -4.7530 -4.7530 0.0043 0.0043 7.6353 7.6353 8.2518 8.2518 9.8262 9.8262 15.3770 15.3770 15.6015 15.6015 16.2973 16.2973 19.9349 19.9349 k = 0.2348 0.5000 0.2348 ( 1106 PWs) bands (ev): -22.9161 -22.9161 -6.1831 -6.1831 -5.1400 -5.1400 -4.7337 -4.7337 0.0053 0.0053 7.6152 7.6152 8.3220 8.3220 9.9060 9.9060 15.4026 15.4026 15.5168 15.5168 16.2942 16.2942 19.8819 19.8819 k = 0.2273 0.5000 0.2273 ( 1112 PWs) bands (ev): -22.9204 -22.9204 -6.1891 -6.1891 -5.1349 -5.1349 -4.7142 -4.7142 0.0078 0.0078 7.5904 7.5904 8.3935 8.3935 9.9791 9.9791 15.4062 15.4062 15.4679 15.4679 16.3015 16.3015 19.8267 19.8267 k = 0.2197 0.5000 0.2197 ( 1104 PWs) bands (ev): -22.9247 -22.9247 -6.1957 -6.1957 -5.1291 -5.1291 -4.6945 -4.6945 0.0118 0.0118 7.5611 7.5611 8.4660 8.4660 10.0452 10.0452 15.3343 15.3343 15.5081 15.5081 16.3196 16.3196 19.7688 19.7688 k = 0.2121 0.5000 0.2121 ( 1104 PWs) bands (ev): -22.9289 -22.9289 -6.2028 -6.2028 -5.1227 -5.1227 -4.6748 -4.6748 0.0171 0.0171 7.5275 7.5275 8.5394 8.5394 10.1041 10.1041 15.2539 15.2539 15.5703 15.5703 16.3486 16.3486 19.7080 19.7080 k = 0.2045 0.5000 0.2045 ( 1104 PWs) bands (ev): -22.9331 -22.9331 -6.2105 -6.2105 -5.1158 -5.1158 -4.6551 -4.6551 0.0238 0.0238 7.4901 7.4901 8.6136 8.6136 10.1556 10.1556 15.1745 15.1745 15.6448 15.6448 16.3886 16.3886 19.6438 19.6438 k = 0.1970 0.5000 0.1970 ( 1114 PWs) bands (ev): -22.9373 -22.9373 -6.2186 -6.2186 -5.1083 -5.1083 -4.6353 -4.6353 0.0316 0.0316 7.4492 7.4492 8.6885 8.6885 10.1997 10.1997 15.0969 15.0969 15.7304 15.7304 16.4395 16.4395 19.5758 19.5758 k = 0.1894 0.5000 0.1894 ( 1114 PWs) bands (ev): -22.9414 -22.9414 -6.2271 -6.2271 -5.1003 -5.1003 -4.6157 -4.6157 0.0406 0.0406 7.4052 7.4052 8.7639 8.7639 10.2365 10.2365 15.0215 15.0215 15.8265 15.8265 16.5013 16.5013 19.5037 19.5037 k = 0.1818 0.5000 0.1818 ( 1118 PWs) bands (ev): -22.9454 -22.9454 -6.2359 -6.2359 -5.0919 -5.0919 -4.5961 -4.5961 0.0505 0.0505 7.3586 7.3586 8.8397 8.8397 10.2662 10.2662 14.9484 14.9484 15.9325 15.9325 16.5736 16.5736 19.4271 19.4271 k = 0.1742 0.5000 0.1742 ( 1120 PWs) bands (ev): -22.9493 -22.9493 -6.2450 -6.2450 -5.0831 -5.0831 -4.5767 -4.5767 0.0613 0.0613 7.3098 7.3098 8.9157 8.9157 10.2891 10.2891 14.8777 14.8777 16.0479 16.0479 16.6561 16.6561 19.3459 19.3459 k = 0.1667 0.5000 0.1667 ( 1120 PWs) bands (ev): -22.9532 -22.9532 -6.2544 -6.2544 -5.0740 -5.0740 -4.5576 -4.5576 0.0730 0.0730 7.2592 7.2592 8.9916 8.9916 10.3056 10.3056 14.8094 14.8094 16.1722 16.1722 16.7482 16.7482 19.2598 19.2598 k = 0.1591 0.5000 0.1591 ( 1120 PWs) bands (ev): -22.9569 -22.9569 -6.2638 -6.2638 -5.0647 -5.0647 -4.5387 -4.5387 0.0853 0.0853 7.2074 7.2074 9.0674 9.0674 10.3161 10.3161 14.7437 14.7437 16.3049 16.3049 16.8493 16.8493 19.1692 19.1692 k = 0.1515 0.5000 0.1515 ( 1116 PWs) bands (ev): -22.9605 -22.9605 -6.2734 -6.2734 -5.0552 -5.0552 -4.5202 -4.5202 0.0981 0.0981 7.1549 7.1549 9.1427 9.1427 10.3213 10.3213 14.6807 14.6807 16.4453 16.4453 16.9587 16.9587 19.0743 19.0743 k = 0.1439 0.5000 0.1439 ( 1116 PWs) bands (ev): -22.9640 -22.9640 -6.2830 -6.2830 -5.0456 -5.0456 -4.5021 -4.5021 0.1113 0.1113 7.1019 7.1019 9.2173 9.2173 10.3217 10.3217 14.6203 14.6203 16.5929 16.5929 17.0757 17.0757 18.9757 18.9757 k = 0.1364 0.5000 0.1364 ( 1112 PWs) bands (ev): -22.9674 -22.9674 -6.2925 -6.2925 -5.0360 -5.0360 -4.4844 -4.4844 0.1249 0.1249 7.0490 7.0490 9.2910 9.2910 10.3178 10.3178 14.5626 14.5626 16.7472 16.7472 17.1994 17.1994 18.8743 18.8743 k = 0.1288 0.5000 0.1288 ( 1116 PWs) bands (ev): -22.9707 -22.9707 -6.3020 -6.3020 -5.0264 -5.0264 -4.4673 -4.4673 0.1386 0.1386 6.9966 6.9966 9.3636 9.3636 10.3103 10.3103 14.5077 14.5077 16.9075 16.9075 17.3291 17.3291 18.7709 18.7709 k = 0.1212 0.5000 0.1212 ( 1116 PWs) bands (ev): -22.9738 -22.9738 -6.3112 -6.3112 -5.0169 -5.0169 -4.4507 -4.4507 0.1523 0.1523 6.9451 6.9451 9.4346 9.4346 10.2998 10.2998 14.4557 14.4557 17.0731 17.0731 17.4637 17.4637 18.6666 18.6666 k = 0.1136 0.5000 0.1136 ( 1112 PWs) bands (ev): -22.9767 -22.9767 -6.3202 -6.3202 -5.0076 -5.0076 -4.4348 -4.4348 0.1660 0.1660 6.8948 6.8948 9.5039 9.5039 10.2868 10.2868 14.4066 14.4066 17.2434 17.2434 17.6024 17.6024 18.5624 18.5624 k = 0.1061 0.5000 0.1061 ( 1120 PWs) bands (ev): -22.9795 -22.9795 -6.3289 -6.3289 -4.9985 -4.9985 -4.4195 -4.4195 0.1795 0.1795 6.8461 6.8461 9.5710 9.5710 10.2720 10.2720 14.3604 14.3604 17.4174 17.4174 17.7443 17.7443 18.4596 18.4596 k = 0.0985 0.5000 0.0985 ( 1120 PWs) bands (ev): -22.9821 -22.9821 -6.3373 -6.3373 -4.9897 -4.9897 -4.4051 -4.4051 0.1927 0.1927 6.7993 6.7993 9.6357 9.6357 10.2559 10.2559 14.3172 14.3172 17.5943 17.5943 17.8882 17.8882 18.3590 18.3590 k = 0.0909 0.5000 0.0909 ( 1116 PWs) bands (ev): -22.9846 -22.9846 -6.3452 -6.3452 -4.9814 -4.9814 -4.3914 -4.3914 0.2054 0.2054 6.7548 6.7548 9.6976 9.6976 10.2391 10.2391 14.2770 14.2770 17.7730 17.7730 18.0332 18.0332 18.2618 18.2618 k = 0.0833 0.5000 0.0833 ( 1116 PWs) bands (ev): -22.9869 -22.9869 -6.3527 -6.3527 -4.9734 -4.9734 -4.3785 -4.3785 0.2175 0.2175 6.7128 6.7128 9.7564 9.7564 10.2219 10.2219 14.2399 14.2399 17.9522 17.9522 18.1663 18.1663 18.1808 18.1808 k = 0.0758 0.5000 0.0758 ( 1116 PWs) bands (ev): -22.9890 -22.9890 -6.3597 -6.3597 -4.9660 -4.9660 -4.3666 -4.3666 0.2291 0.2291 6.6736 6.6736 9.8115 9.8115 10.2048 10.2048 14.2059 14.2059 18.0804 18.0804 18.1301 18.1301 18.3225 18.3225 k = 0.0682 0.5000 0.0682 ( 1116 PWs) bands (ev): -22.9909 -22.9909 -6.3662 -6.3662 -4.9591 -4.9591 -4.3557 -4.3557 0.2398 0.2398 6.6374 6.6374 9.8628 9.8628 10.1883 10.1883 14.1750 14.1750 17.9986 17.9986 18.3040 18.3040 18.4642 18.4642 k = 0.0606 0.5000 0.0606 ( 1116 PWs) bands (ev): -22.9926 -22.9926 -6.3721 -6.3721 -4.9528 -4.9528 -4.3458 -4.3458 0.2497 0.2497 6.6044 6.6044 9.9096 9.9096 10.1728 10.1728 14.1473 14.1473 17.9231 17.9231 18.4710 18.4710 18.6024 18.6024 k = 0.0530 0.5000 0.0530 ( 1120 PWs) bands (ev): -22.9942 -22.9942 -6.3773 -6.3773 -4.9471 -4.9471 -4.3369 -4.3369 0.2586 0.2586 6.5749 6.5749 9.9516 9.9516 10.1587 10.1587 14.1228 14.1228 17.8550 17.8550 18.6265 18.6265 18.7352 18.7352 k = 0.0455 0.5000 0.0455 ( 1120 PWs) bands (ev): -22.9955 -22.9955 -6.3820 -6.3820 -4.9421 -4.9421 -4.3291 -4.3291 0.2665 0.2665 6.5490 6.5490 9.9884 9.9884 10.1464 10.1464 14.1015 14.1015 17.7947 17.7947 18.7650 18.7650 18.8597 18.8597 k = 0.0379 0.5000 0.0379 ( 1120 PWs) bands (ev): -22.9967 -22.9967 -6.3859 -6.3859 -4.9378 -4.9378 -4.3225 -4.3225 0.2734 0.2734 6.5268 6.5268 10.0193 10.0193 10.1363 10.1363 14.0834 14.0834 17.7427 17.7427 18.8802 18.8802 18.9726 18.9726 k = 0.0303 0.5000 0.0303 ( 1120 PWs) bands (ev): -22.9976 -22.9976 -6.3892 -6.3892 -4.9343 -4.9343 -4.3170 -4.3170 0.2790 0.2790 6.5084 6.5084 10.0436 10.0436 10.1292 10.1292 14.0686 14.0686 17.6996 17.6996 18.9661 18.9661 19.0725 19.0725 k = 0.0227 0.5000 0.0227 ( 1120 PWs) bands (ev): -22.9983 -22.9983 -6.3917 -6.3917 -4.9315 -4.9315 -4.3127 -4.3127 0.2835 0.2835 6.4941 6.4941 10.0605 10.0605 10.1258 10.1258 14.0571 14.0571 17.6656 17.6656 19.0218 19.0218 19.1588 19.1588 k = 0.0152 0.5000 0.0152 ( 1116 PWs) bands (ev): -22.9988 -22.9988 -6.3936 -6.3936 -4.9295 -4.9295 -4.3096 -4.3096 0.2867 0.2867 6.4838 6.4838 10.0702 10.0702 10.1258 10.1258 14.0489 14.0489 17.6412 17.6412 19.0540 19.0540 19.2274 19.2274 k = 0.0076 0.5000 0.0076 ( 1112 PWs) bands (ev): -22.9992 -22.9992 -6.3947 -6.3947 -4.9283 -4.9283 -4.3078 -4.3078 0.2887 0.2887 6.4776 6.4776 10.0744 10.0744 10.1275 10.1275 14.0439 14.0439 17.6264 17.6264 19.0703 19.0703 19.2723 19.2723 k = 0.0000 0.5000-0.0000 ( 1108 PWs) bands (ev): -22.9993 -22.9993 -6.3951 -6.3951 -4.9279 -4.9279 -4.3072 -4.3072 0.2893 0.2893 6.4755 6.4755 10.0754 10.0754 10.1284 10.1284 14.0423 14.0423 17.6215 17.6215 19.0752 19.0752 19.2881 19.2881 k = 0.5000 0.5000-0.0000 ( 1092 PWs) bands (ev): -22.9052 -22.9052 -6.2206 -6.2206 -5.3667 -5.3667 -4.4307 -4.4307 -0.3985 -0.3985 8.5300 8.5300 8.6046 8.6046 11.2771 11.2771 13.0294 13.0294 15.6249 15.6249 15.8370 15.8370 15.8607 15.8607 k = 0.5000 0.5000 0.0106 ( 1092 PWs) bands (ev): -22.9051 -22.9051 -6.2205 -6.2205 -5.3664 -5.3664 -4.4317 -4.4317 -0.3977 -0.3977 8.5280 8.5280 8.6024 8.6024 11.2677 11.2677 13.0335 13.0335 15.6355 15.6355 15.8394 15.8394 15.8633 15.8633 k = 0.5000 0.5000 0.0213 ( 1092 PWs) bands (ev): -22.9049 -22.9049 -6.2201 -6.2201 -5.3656 -5.3656 -4.4346 -4.4346 -0.3953 -0.3953 8.5217 8.5217 8.5957 8.5957 11.2400 11.2400 13.0459 13.0459 15.6673 15.6673 15.8464 15.8464 15.8711 15.8711 k = 0.5000 0.5000 0.0319 ( 1092 PWs) bands (ev): -22.9044 -22.9044 -6.2196 -6.2196 -5.3643 -5.3643 -4.4394 -4.4394 -0.3912 -0.3912 8.5115 8.5115 8.5846 8.5846 11.1948 11.1948 13.0665 13.0665 15.7192 15.7192 15.8582 15.8582 15.8841 15.8841 k = 0.5000 0.5000 0.0426 ( 1092 PWs) bands (ev): -22.9037 -22.9037 -6.2187 -6.2187 -5.3625 -5.3625 -4.4460 -4.4460 -0.3856 -0.3856 8.4972 8.4972 8.5692 8.5692 11.1333 11.1333 13.0952 13.0952 15.7897 15.7897 15.8745 15.8745 15.9024 15.9024 k = 0.5000 0.5000 0.0532 ( 1088 PWs) bands (ev): -22.9028 -22.9028 -6.2177 -6.2177 -5.3602 -5.3602 -4.4545 -4.4545 -0.3784 -0.3784 8.4790 8.4790 8.5496 8.5496 11.0571 11.0571 13.1321 13.1321 15.8761 15.8761 15.8954 15.8954 15.9271 15.9271 k = 0.5000 0.5000 0.0638 ( 1104 PWs) bands (ev): -22.9018 -22.9018 -6.2165 -6.2165 -5.3573 -5.3573 -4.4647 -4.4647 -0.3696 -0.3696 8.4570 8.4570 8.5259 8.5259 10.9681 10.9681 13.1770 13.1770 15.9207 15.9207 15.9469 15.9469 15.9875 15.9875 k = 0.5000 0.5000 0.0745 ( 1104 PWs) bands (ev): -22.9006 -22.9006 -6.2151 -6.2151 -5.3540 -5.3540 -4.4767 -4.4767 -0.3593 -0.3593 8.4315 8.4315 8.4984 8.4984 10.8680 10.8680 13.2298 13.2298 15.9502 15.9502 15.9822 15.9822 16.1018 16.1018 k = 0.5000 0.5000 0.0851 ( 1100 PWs) bands (ev): -22.8992 -22.8992 -6.2135 -6.2135 -5.3503 -5.3503 -4.4902 -4.4902 -0.3474 -0.3474 8.4025 8.4025 8.4672 8.4672 10.7585 10.7585 13.2905 13.2905 15.9839 15.9839 16.0195 16.0195 16.2304 16.2304 k = 0.5000 0.5000 0.0957 ( 1100 PWs) bands (ev): -22.8976 -22.8976 -6.2117 -6.2117 -5.3460 -5.3460 -4.5053 -4.5053 -0.3341 -0.3341 8.3703 8.3703 8.4326 8.4326 10.6412 10.6412 13.3590 13.3590 16.0217 16.0217 16.0608 16.0608 16.3694 16.3694 k = 0.5000 0.5000 0.1064 ( 1100 PWs) bands (ev): -22.8959 -22.8959 -6.2098 -6.2098 -5.3413 -5.3413 -4.5219 -4.5219 -0.3192 -0.3192 8.3352 8.3352 8.3948 8.3948 10.5176 10.5176 13.4350 13.4350 16.0632 16.0632 16.1061 16.1061 16.5170 16.5170 k = 0.5000 0.5000 0.1170 ( 1108 PWs) bands (ev): -22.8940 -22.8940 -6.2077 -6.2077 -5.3362 -5.3362 -4.5397 -4.5397 -0.3030 -0.3030 8.2973 8.2973 8.3540 8.3540 10.3890 10.3890 13.5184 13.5184 16.1083 16.1083 16.1552 16.1552 16.6718 16.6718 k = 0.5000 0.5000 0.1277 ( 1108 PWs) bands (ev): -22.8920 -22.8920 -6.2056 -6.2056 -5.3307 -5.3307 -4.5588 -4.5588 -0.2853 -0.2853 8.2568 8.2568 8.3106 8.3106 10.2565 10.2565 13.6091 13.6091 16.1570 16.1570 16.2080 16.2080 16.8325 16.8325 k = 0.5000 0.5000 0.1383 ( 1108 PWs) bands (ev): -22.8898 -22.8898 -6.2034 -6.2034 -5.3248 -5.3248 -4.5789 -4.5789 -0.2663 -0.2663 8.2142 8.2142 8.2648 8.2648 10.1210 10.1210 13.7069 13.7069 16.2089 16.2089 16.2643 16.2643 16.9978 16.9978 k = 0.5000 0.5000 0.1489 ( 1108 PWs) bands (ev): -22.8875 -22.8875 -6.2012 -6.2012 -5.3186 -5.3186 -4.6000 -4.6000 -0.2460 -0.2460 8.1695 8.1695 8.2169 8.2169 9.9835 9.9835 13.8117 13.8117 16.2639 16.2639 16.3239 16.3239 17.1669 17.1669 k = 0.5000 0.5000 0.1596 ( 1100 PWs) bands (ev): -22.8851 -22.8851 -6.1989 -6.1989 -5.3120 -5.3120 -4.6220 -4.6220 -0.2244 -0.2244 8.1231 8.1231 8.1672 8.1672 9.8447 9.8447 13.9231 13.9231 16.3218 16.3218 16.3866 16.3866 17.3386 17.3386 k = 0.5000 0.5000 0.1702 ( 1092 PWs) bands (ev): -22.8826 -22.8826 -6.1967 -6.1967 -5.3051 -5.3051 -4.6446 -4.6446 -0.2016 -0.2016 8.0752 8.0752 8.1159 8.1159 9.7053 9.7053 14.0410 14.0410 16.3824 16.3824 16.4521 16.4521 17.5122 17.5122 k = 0.5000 0.5000 0.1809 ( 1100 PWs) bands (ev): -22.8800 -22.8800 -6.1944 -6.1944 -5.2980 -5.2980 -4.6678 -4.6678 -0.1778 -0.1778 8.0261 8.0261 8.0633 8.0633 9.5658 9.5658 14.1652 14.1652 16.4455 16.4455 16.5203 16.5203 17.6869 17.6869 k = 0.5000 0.5000 0.1915 ( 1100 PWs) bands (ev): -22.8773 -22.8773 -6.1923 -6.1923 -5.2906 -5.2906 -4.6914 -4.6914 -0.1528 -0.1528 7.9760 7.9760 8.0097 8.0097 9.4267 9.4267 14.2954 14.2954 16.5110 16.5110 16.5909 16.5909 17.8619 17.8619 k = 0.5000 0.5000 0.2021 ( 1104 PWs) bands (ev): -22.8745 -22.8745 -6.1902 -6.1902 -5.2829 -5.2829 -4.7154 -4.7154 -0.1269 -0.1269 7.9252 7.9252 7.9554 7.9554 9.2886 9.2886 14.4314 14.4314 16.5787 16.5787 16.6638 16.6638 18.0366 18.0366 k = 0.5000 0.5000 0.2128 ( 1104 PWs) bands (ev): -22.8717 -22.8717 -6.1883 -6.1883 -5.2751 -5.2751 -4.7394 -4.7394 -0.1001 -0.1001 7.8739 7.8739 7.9007 7.9007 9.1518 9.1518 14.5729 14.5729 16.6484 16.6484 16.7388 16.7388 18.2102 18.2102 k = 0.5000 0.5000 0.2234 ( 1096 PWs) bands (ev): -22.8688 -22.8688 -6.1865 -6.1865 -5.2672 -5.2672 -4.7635 -4.7635 -0.0724 -0.0724 7.8224 7.8224 7.8457 7.8457 9.0167 9.0167 14.7196 14.7196 16.7199 16.7199 16.8156 16.8156 18.3821 18.3821 k = 0.5000 0.5000 0.2340 ( 1096 PWs) bands (ev): -22.8659 -22.8659 -6.1849 -6.1849 -5.2591 -5.2591 -4.7875 -4.7875 -0.0441 -0.0441 7.7710 7.7710 7.7907 7.7907 8.8836 8.8836 14.8712 14.8712 16.7931 16.7931 16.8942 16.8942 18.5517 18.5517 k = 0.5000 0.5000 0.2447 ( 1104 PWs) bands (ev): -22.8629 -22.8629 -6.1835 -6.1835 -5.2509 -5.2509 -4.8113 -4.8113 -0.0151 -0.0151 7.7197 7.7197 7.7360 7.7360 8.7529 8.7529 15.0273 15.0273 16.8678 16.8678 16.9744 16.9744 18.7186 18.7186 k = 0.5000 0.5000 0.2553 ( 1104 PWs) bands (ev): -22.8600 -22.8600 -6.1823 -6.1823 -5.2427 -5.2427 -4.8347 -4.8347 0.0144 0.0144 7.6689 7.6689 7.6819 7.6819 8.6248 8.6248 15.1878 15.1878 16.9438 16.9438 17.0559 17.0559 18.8820 18.8820 k = 0.5000 0.5000 0.2660 ( 1096 PWs) bands (ev): -22.8570 -22.8570 -6.1813 -6.1813 -5.2345 -5.2345 -4.8576 -4.8576 0.0443 0.0443 7.6187 7.6187 7.6284 7.6284 8.4998 8.4998 15.3520 15.3520 17.0210 17.0210 17.1386 17.1386 19.0415 19.0415 k = 0.5000 0.5000 0.2766 ( 1096 PWs) bands (ev): -22.8541 -22.8541 -6.1806 -6.1806 -5.2263 -5.2263 -4.8800 -4.8800 0.0744 0.0744 7.5694 7.5694 7.5758 7.5758 8.3779 8.3779 15.5198 15.5198 17.0993 17.0993 17.2224 17.2224 19.1965 19.1965 k = 0.5000 0.5000 0.2872 ( 1104 PWs) bands (ev): -22.8512 -22.8512 -6.1801 -6.1801 -5.2182 -5.2182 -4.9017 -4.9017 0.1047 0.1047 7.5212 7.5212 7.5244 7.5244 8.2595 8.2595 15.6905 15.6905 17.1784 17.1784 17.3070 17.3070 19.3466 19.3466 k = 0.5000 0.5000 0.2979 ( 1104 PWs) bands (ev): -22.8483 -22.8483 -6.1799 -6.1799 -5.2102 -5.2102 -4.9226 -4.9226 0.1350 0.1350 7.4741 7.4741 7.4743 7.4743 8.1449 8.1449 15.8638 15.8638 17.2583 17.2583 17.3922 17.3922 19.4914 19.4914 k = 0.5000 0.5000 0.3085 ( 1104 PWs) bands (ev): -22.8456 -22.8456 -6.1800 -6.1800 -5.2023 -5.2023 -4.9427 -4.9427 0.1652 0.1652 7.4256 7.4256 7.4285 7.4285 8.0342 8.0342 16.0392 16.0392 17.3387 17.3387 17.4779 17.4779 19.6304 19.6304 k = 0.5000 0.5000 0.3191 ( 1096 PWs) bands (ev): -22.8428 -22.8428 -6.1803 -6.1803 -5.1946 -5.1946 -4.9618 -4.9618 0.1951 0.1951 7.3787 7.3787 7.3844 7.3844 7.9278 7.9278 16.2159 16.2159 17.4195 17.4195 17.5639 17.5639 19.7633 19.7633 k = 0.5000 0.5000 0.3298 ( 1096 PWs) bands (ev): -22.8402 -22.8402 -6.1809 -6.1809 -5.1871 -5.1871 -4.9800 -4.9800 0.2246 0.2246 7.3335 7.3335 7.3420 7.3420 7.8259 7.8259 16.3935 16.3935 17.5005 17.5005 17.6498 17.6498 19.8897 19.8897 k = 0.5000 0.5000 0.3404 ( 1096 PWs) bands (ev): -22.8376 -22.8376 -6.1816 -6.1816 -5.1799 -5.1799 -4.9972 -4.9972 0.2534 0.2534 7.2903 7.2903 7.3014 7.3014 7.7286 7.7286 16.5710 16.5710 17.5816 17.5816 17.7356 17.7356 20.0093 20.0093 k = 0.5000 0.5000 0.3511 ( 1096 PWs) bands (ev): -22.8352 -22.8352 -6.1826 -6.1826 -5.1729 -5.1729 -5.0133 -5.0133 0.2815 0.2815 7.2492 7.2492 7.2629 7.2629 7.6363 7.6363 16.7476 16.7476 17.6626 17.6626 17.8207 17.8207 20.1218 20.1218 k = 0.5000 0.5000 0.3617 ( 1084 PWs) bands (ev): -22.8328 -22.8328 -6.1838 -6.1838 -5.1663 -5.1663 -5.0283 -5.0283 0.3087 0.3087 7.2103 7.2103 7.2264 7.2264 7.5492 7.5492 16.9222 16.9222 17.7433 17.7433 17.9050 17.9050 20.2272 20.2272 k = 0.5000 0.5000 0.3723 ( 1084 PWs) bands (ev): -22.8306 -22.8306 -6.1851 -6.1851 -5.1600 -5.1600 -5.0422 -5.0422 0.3347 0.3347 7.1737 7.1737 7.1922 7.1922 7.4675 7.4675 17.0937 17.0937 17.8237 17.8237 17.9879 17.9879 20.3250 20.3250 k = 0.5000 0.5000 0.3830 ( 1080 PWs) bands (ev): -22.8285 -22.8285 -6.1865 -6.1865 -5.1541 -5.1541 -5.0549 -5.0549 0.3595 0.3595 7.1396 7.1396 7.1603 7.1603 7.3915 7.3915 17.2604 17.2604 17.9037 17.9037 18.0691 18.0691 20.4153 20.4153 k = 0.5000 0.5000 0.3936 ( 1080 PWs) bands (ev): -22.8266 -22.8266 -6.1879 -6.1879 -5.1485 -5.1485 -5.0665 -5.0665 0.3828 0.3828 7.1080 7.1080 7.1309 7.1309 7.3213 7.3213 17.4205 17.4205 17.9835 17.9835 18.1480 18.1480 20.4979 20.4979 k = 0.5000 0.5000 0.4043 ( 1080 PWs) bands (ev): -22.8249 -22.8249 -6.1894 -6.1894 -5.1435 -5.1435 -5.0770 -5.0770 0.4046 0.4046 7.0790 7.0790 7.1040 7.1040 7.2572 7.2572 17.5716 17.5716 18.0633 18.0633 18.2240 18.2240 20.5727 20.5727 k = 0.5000 0.5000 0.4149 ( 1080 PWs) bands (ev): -22.8232 -22.8232 -6.1909 -6.1909 -5.1389 -5.1389 -5.0863 -5.0863 0.4245 0.4245 7.0527 7.0527 7.0797 7.0797 7.1995 7.1995 17.7111 17.7111 18.1436 18.1436 18.2962 18.2962 20.6397 20.6397 k = 0.5000 0.5000 0.4255 ( 1080 PWs) bands (ev): -22.8218 -22.8218 -6.1923 -6.1923 -5.1347 -5.1347 -5.0945 -5.0945 0.4425 0.4425 7.0290 7.0290 7.0581 7.0581 7.1483 7.1483 17.8358 17.8358 18.2248 18.2248 18.3639 18.3639 20.6988 20.6988 k = 0.5000 0.5000 0.4362 ( 1080 PWs) bands (ev): -22.8206 -22.8206 -6.1936 -6.1936 -5.1311 -5.1311 -5.1015 -5.1015 0.4584 0.4584 7.0080 7.0080 7.0393 7.0393 7.1040 7.1040 17.9430 17.9430 18.3064 18.3064 18.4261 18.4261 20.7500 20.7500 k = 0.5000 0.5000 0.4468 ( 1080 PWs) bands (ev): -22.8195 -22.8195 -6.1948 -6.1948 -5.1280 -5.1280 -5.1075 -5.1075 0.4721 0.4721 6.9896 6.9896 7.0232 7.0232 7.0667 7.0667 18.0315 18.0315 18.3867 18.3867 18.4816 18.4816 20.7933 20.7933 k = 0.5000 0.5000 0.4574 ( 1088 PWs) bands (ev): -22.8186 -22.8186 -6.1958 -6.1958 -5.1255 -5.1255 -5.1123 -5.1123 0.4835 0.4835 6.9738 6.9738 7.0100 7.0100 7.0367 7.0367 18.1013 18.1013 18.4619 18.4619 18.5293 18.5293 20.8287 20.8287 k = 0.5000 0.5000 0.4681 ( 1088 PWs) bands (ev): -22.8179 -22.8179 -6.1966 -6.1966 -5.1235 -5.1235 -5.1161 -5.1161 0.4925 0.4925 6.9606 6.9606 6.9997 6.9997 7.0140 7.0140 18.1537 18.1537 18.5270 18.5270 18.5681 18.5681 20.8562 20.8562 k = 0.5000 0.5000 0.4787 ( 1088 PWs) bands (ev): -22.8174 -22.8174 -6.1972 -6.1972 -5.1220 -5.1220 -5.1188 -5.1188 0.4990 0.4990 6.9506 6.9506 6.9923 6.9923 6.9984 6.9984 18.1902 18.1902 18.5774 18.5774 18.5967 18.5967 20.8758 20.8758 k = 0.5000 0.5000 0.4894 ( 1088 PWs) bands (ev): -22.8171 -22.8171 -6.1976 -6.1976 -5.1212 -5.1212 -5.1204 -5.1204 0.5029 0.5029 6.9442 6.9442 6.9879 6.9879 6.9893 6.9893 18.2118 18.2118 18.6093 18.6093 18.6143 18.6143 20.8874 20.8874 k = 0.5000 0.5000 0.5000 ( 1088 PWs) bands (ev): -22.8170 -22.8170 -6.1977 -6.1977 -5.1209 -5.1209 -5.1209 -5.1209 0.5042 0.5042 6.9420 6.9420 6.9864 6.9864 6.9864 6.9864 18.2189 18.2189 18.6202 18.6202 18.6202 18.6202 20.8892 20.8893 Writing output data file SrS.save init_run : 0.12s CPU 0.23s WALL ( 1 calls) electrons : 36.47s CPU 37.46s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 36.46s CPU 37.46s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.01s WALL ( 360 calls) cegterg : 34.02s CPU 34.74s WALL ( 420 calls) Called by sum_band: Called by *egterg: h_psi : 13.56s CPU 14.14s WALL ( 7220 calls) s_psi : 0.82s CPU 0.81s WALL ( 7220 calls) g_psi : 0.03s CPU 0.04s WALL ( 6440 calls) cdiaghg : 18.58s CPU 18.73s WALL ( 6800 calls) cegterg:over : 0.98s CPU 1.00s WALL ( 6440 calls) cegterg:upda : 0.71s CPU 0.74s WALL ( 6440 calls) cegterg:last : 0.39s CPU 0.40s WALL ( 1209 calls) cdiaghg:chol : 0.88s CPU 0.94s WALL ( 6800 calls) cdiaghg:inve : 0.21s CPU 0.27s WALL ( 6800 calls) cdiaghg:para : 1.14s CPU 1.24s WALL ( 13600 calls) Called by h_psi: h_psi:vloc : 11.78s CPU 12.29s WALL ( 7220 calls) h_psi:vnl : 1.73s CPU 1.82s WALL ( 7220 calls) add_vuspsi : 1.04s CPU 1.05s WALL ( 7220 calls) General routines calbec : 0.69s CPU 0.75s WALL ( 7220 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.18s CPU 11.68s WALL ( 365276 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.08s CPU 0.15s WALL ( 720 calls) Parallel routines fft_scatter : 6.44s CPU 6.65s WALL ( 365299 calls) PWSCF : 42.66s CPU 57.84s WALL This run was terminated on: 21:16:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=