Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:23: 4 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: ./AlF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 20 6 838 414 70 Max 34 21 7 841 429 75 Sum 1185 749 225 30215 15203 2553 bravais-lattice index = 14 lattice parameter (alat) = 6.8157 a.u. unit-cell volume = 316.6114 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.815675 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 F 7.00 18.99840 F( 1.00) Al 3.00 26.98150 Al( 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= 338 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( 0.0000000 0.0113636 -0.0000000), wk = 0.0029586 k( 3) = ( 0.0000000 0.0227273 -0.0000000), wk = 0.0029586 k( 4) = ( 0.0000000 0.0340909 -0.0000000), wk = 0.0029586 k( 5) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0029586 k( 6) = ( 0.0000000 0.0568182 -0.0000000), wk = 0.0029586 k( 7) = ( 0.0000000 0.0681818 -0.0000000), wk = 0.0029586 k( 8) = ( 0.0000000 0.0795455 -0.0000000), wk = 0.0029586 k( 9) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0029586 k( 10) = ( 0.0000000 0.1022727 -0.0000000), wk = 0.0029586 k( 11) = ( 0.0000000 0.1136364 -0.0000000), wk = 0.0029586 k( 12) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0029586 k( 13) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0029586 k( 14) = ( 0.0000000 0.1477273 -0.0000000), wk = 0.0029586 k( 15) = ( 0.0000000 0.1590909 -0.0000000), wk = 0.0029586 k( 16) = ( 0.0000000 0.1704546 -0.0000000), wk = 0.0029586 k( 17) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0029586 k( 18) = ( 0.0000000 0.1931818 -0.0000000), wk = 0.0029586 k( 19) = ( 0.0000000 0.2045454 -0.0000000), wk = 0.0029586 k( 20) = ( 0.0000000 0.2159091 -0.0000000), wk = 0.0029586 k( 21) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0029586 k( 22) = ( 0.0000000 0.2386364 -0.0000000), wk = 0.0029586 k( 23) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0029586 k( 24) = ( 0.0000000 0.2613636 -0.0000000), wk = 0.0029586 k( 25) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0029586 k( 26) = ( 0.0000000 0.2840909 -0.0000000), wk = 0.0029586 k( 27) = ( 0.0000000 0.2954545 -0.0000000), wk = 0.0029586 k( 28) = ( 0.0000000 0.3068182 -0.0000000), wk = 0.0029586 k( 29) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0029586 k( 30) = ( 0.0000000 0.3295455 -0.0000000), wk = 0.0029586 k( 31) = ( 0.0000000 0.3409091 -0.0000000), wk = 0.0029586 k( 32) = ( 0.0000000 0.3522727 -0.0000000), wk = 0.0029586 k( 33) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0029586 k( 34) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0029586 k( 35) = ( 0.0000000 0.3863636 -0.0000000), wk = 0.0029586 k( 36) = ( 0.0000000 0.3977273 -0.0000000), wk = 0.0029586 k( 37) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0029586 k( 38) = ( 0.0000000 0.4204545 -0.0000000), wk = 0.0029586 k( 39) = ( 0.0000000 0.4318182 -0.0000000), wk = 0.0029586 k( 40) = ( 0.0000000 0.4431818 -0.0000000), wk = 0.0029586 k( 41) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0029586 k( 42) = ( 0.0000000 0.4659091 -0.0000000), wk = 0.0029586 k( 43) = ( 0.0000000 0.4772727 -0.0000000), wk = 0.0029586 k( 44) = ( 0.0000000 0.4886364 -0.0000000), wk = 0.0029586 k( 45) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029586 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029586 k( 47) = ( 0.0113636 0.5000000 -0.0000000), wk = 0.0029586 k( 48) = ( 0.0227273 0.5000000 -0.0000000), wk = 0.0029586 k( 49) = ( 0.0340909 0.5000000 -0.0000000), wk = 0.0029586 k( 50) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0029586 k( 51) = ( 0.0568182 0.5000000 -0.0000000), wk = 0.0029586 k( 52) = ( 0.0681818 0.5000000 -0.0000000), wk = 0.0029586 k( 53) = ( 0.0795455 0.5000000 -0.0000000), wk = 0.0029586 k( 54) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0029586 k( 55) = ( 0.1022727 0.5000000 -0.0000000), wk = 0.0029586 k( 56) = ( 0.1136364 0.5000000 -0.0000000), wk = 0.0029586 k( 57) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0029586 k( 58) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0029586 k( 59) = ( 0.1477273 0.5000000 -0.0000000), wk = 0.0029586 k( 60) = ( 0.1590909 0.5000000 -0.0000000), wk = 0.0029586 k( 61) = ( 0.1704546 0.5000000 -0.0000000), wk = 0.0029586 k( 62) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0029586 k( 63) = ( 0.1931818 0.5000000 -0.0000000), wk = 0.0029586 k( 64) = ( 0.2045454 0.5000000 -0.0000000), wk = 0.0029586 k( 65) = ( 0.2159091 0.5000000 -0.0000000), wk = 0.0029586 k( 66) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0029586 k( 67) = ( 0.2386364 0.5000000 -0.0000000), wk = 0.0029586 k( 68) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0029586 k( 69) = ( 0.2613636 0.5000000 -0.0000000), wk = 0.0029586 k( 70) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0029586 k( 71) = ( 0.2840909 0.5000000 -0.0000000), wk = 0.0029586 k( 72) = ( 0.2954545 0.5000000 -0.0000000), wk = 0.0029586 k( 73) = ( 0.3068182 0.5000000 -0.0000000), wk = 0.0029586 k( 74) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0029586 k( 75) = ( 0.3295455 0.5000000 -0.0000000), wk = 0.0029586 k( 76) = ( 0.3409091 0.5000000 -0.0000000), wk = 0.0029586 k( 77) = ( 0.3522727 0.5000000 -0.0000000), wk = 0.0029586 k( 78) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0029586 k( 79) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0029586 k( 80) = ( 0.3863636 0.5000000 -0.0000000), wk = 0.0029586 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0029586 k( 82) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0029586 k( 83) = ( 0.4204545 0.5000000 -0.0000000), wk = 0.0029586 k( 84) = ( 0.4318182 0.5000000 -0.0000000), wk = 0.0029586 k( 85) = ( 0.4431818 0.5000000 -0.0000000), wk = 0.0029586 k( 86) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0029586 k( 87) = ( 0.4659091 0.5000000 -0.0000000), wk = 0.0029586 k( 88) = ( 0.4772727 0.5000000 -0.0000000), wk = 0.0029586 k( 89) = ( 0.4886364 0.5000000 -0.0000000), wk = 0.0029586 k( 90) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029586 k( 91) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029586 k( 92) = ( 0.4919355 0.4919355 -0.0000000), wk = 0.0029586 k( 93) = ( 0.4838710 0.4838710 -0.0000000), wk = 0.0029586 k( 94) = ( 0.4758064 0.4758064 -0.0000000), wk = 0.0029586 k( 95) = ( 0.4677419 0.4677419 -0.0000000), wk = 0.0029586 k( 96) = ( 0.4596774 0.4596774 -0.0000000), wk = 0.0029586 k( 97) = ( 0.4516129 0.4516129 -0.0000000), wk = 0.0029586 k( 98) = ( 0.4435484 0.4435484 -0.0000000), wk = 0.0029586 k( 99) = ( 0.4354839 0.4354839 -0.0000000), wk = 0.0029586 k( 100) = ( 0.4274193 0.4274193 -0.0000000), wk = 0.0029586 k( 101) = ( 0.4193548 0.4193548 -0.0000000), wk = 0.0029586 k( 102) = ( 0.4112903 0.4112903 -0.0000000), wk = 0.0029586 k( 103) = ( 0.4032258 0.4032258 -0.0000000), wk = 0.0029586 k( 104) = ( 0.3951613 0.3951613 -0.0000000), wk = 0.0029586 k( 105) = ( 0.3870968 0.3870968 -0.0000000), wk = 0.0029586 k( 106) = ( 0.3790323 0.3790323 -0.0000000), wk = 0.0029586 k( 107) = ( 0.3709677 0.3709677 -0.0000000), wk = 0.0029586 k( 108) = ( 0.3629032 0.3629032 -0.0000000), wk = 0.0029586 k( 109) = ( 0.3548387 0.3548387 -0.0000000), wk = 0.0029586 k( 110) = ( 0.3467742 0.3467742 -0.0000000), wk = 0.0029586 k( 111) = ( 0.3387097 0.3387097 -0.0000000), wk = 0.0029586 k( 112) = ( 0.3306452 0.3306452 -0.0000000), wk = 0.0029586 k( 113) = ( 0.3225807 0.3225806 -0.0000000), wk = 0.0029586 k( 114) = ( 0.3145161 0.3145161 -0.0000000), wk = 0.0029586 k( 115) = ( 0.3064516 0.3064516 -0.0000000), wk = 0.0029586 k( 116) = ( 0.2983871 0.2983871 -0.0000000), wk = 0.0029586 k( 117) = ( 0.2903226 0.2903226 -0.0000000), wk = 0.0029586 k( 118) = ( 0.2822581 0.2822581 -0.0000000), wk = 0.0029586 k( 119) = ( 0.2741936 0.2741936 -0.0000000), wk = 0.0029586 k( 120) = ( 0.2661290 0.2661290 -0.0000000), wk = 0.0029586 k( 121) = ( 0.2580645 0.2580645 -0.0000000), wk = 0.0029586 k( 122) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0029586 k( 123) = ( 0.2419355 0.2419355 -0.0000000), wk = 0.0029586 k( 124) = ( 0.2338710 0.2338710 -0.0000000), wk = 0.0029586 k( 125) = ( 0.2258064 0.2258064 -0.0000000), wk = 0.0029586 k( 126) = ( 0.2177419 0.2177419 -0.0000000), wk = 0.0029586 k( 127) = ( 0.2096774 0.2096774 -0.0000000), wk = 0.0029586 k( 128) = ( 0.2016129 0.2016129 -0.0000000), wk = 0.0029586 k( 129) = ( 0.1935484 0.1935484 -0.0000000), wk = 0.0029586 k( 130) = ( 0.1854839 0.1854839 -0.0000000), wk = 0.0029586 k( 131) = ( 0.1774194 0.1774193 -0.0000000), wk = 0.0029586 k( 132) = ( 0.1693548 0.1693548 -0.0000000), wk = 0.0029586 k( 133) = ( 0.1612903 0.1612903 -0.0000000), wk = 0.0029586 k( 134) = ( 0.1532258 0.1532258 -0.0000000), wk = 0.0029586 k( 135) = ( 0.1451613 0.1451613 -0.0000000), wk = 0.0029586 k( 136) = ( 0.1370968 0.1370968 -0.0000000), wk = 0.0029586 k( 137) = ( 0.1290323 0.1290323 -0.0000000), wk = 0.0029586 k( 138) = ( 0.1209677 0.1209677 -0.0000000), wk = 0.0029586 k( 139) = ( 0.1129032 0.1129032 -0.0000000), wk = 0.0029586 k( 140) = ( 0.1048387 0.1048387 -0.0000000), wk = 0.0029586 k( 141) = ( 0.0967742 0.0967742 -0.0000000), wk = 0.0029586 k( 142) = ( 0.0887097 0.0887097 -0.0000000), wk = 0.0029586 k( 143) = ( 0.0806452 0.0806452 -0.0000000), wk = 0.0029586 k( 144) = ( 0.0725806 0.0725806 -0.0000000), wk = 0.0029586 k( 145) = ( 0.0645161 0.0645161 -0.0000000), wk = 0.0029586 k( 146) = ( 0.0564516 0.0564516 -0.0000000), wk = 0.0029586 k( 147) = ( 0.0483871 0.0483871 -0.0000000), wk = 0.0029586 k( 148) = ( 0.0403226 0.0403226 -0.0000000), wk = 0.0029586 k( 149) = ( 0.0322581 0.0322581 -0.0000000), wk = 0.0029586 k( 150) = ( 0.0241936 0.0241935 -0.0000000), wk = 0.0029586 k( 151) = ( 0.0161290 0.0161290 -0.0000000), wk = 0.0029586 k( 152) = ( 0.0080645 0.0080645 -0.0000000), wk = 0.0029586 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 155) = ( 0.0065790 0.0065789 0.0065789), wk = 0.0029586 k( 156) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0029586 k( 157) = ( 0.0197368 0.0197368 0.0197368), wk = 0.0029586 k( 158) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0029586 k( 159) = ( 0.0328947 0.0328947 0.0328947), wk = 0.0029586 k( 160) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0029586 k( 161) = ( 0.0460526 0.0460526 0.0460526), wk = 0.0029586 k( 162) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0029586 k( 163) = ( 0.0592105 0.0592105 0.0592105), wk = 0.0029586 k( 164) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0029586 k( 165) = ( 0.0723684 0.0723684 0.0723684), wk = 0.0029586 k( 166) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0029586 k( 167) = ( 0.0855263 0.0855263 0.0855263), wk = 0.0029586 k( 168) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0029586 k( 169) = ( 0.0986842 0.0986842 0.0986842), wk = 0.0029586 k( 170) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0029586 k( 171) = ( 0.1118421 0.1118421 0.1118421), wk = 0.0029586 k( 172) = ( 0.1184210 0.1184210 0.1184210), wk = 0.0029586 k( 173) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029586 k( 174) = ( 0.1315790 0.1315790 0.1315789), wk = 0.0029586 k( 175) = ( 0.1381579 0.1381579 0.1381579), wk = 0.0029586 k( 176) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0029586 k( 177) = ( 0.1513158 0.1513158 0.1513158), wk = 0.0029586 k( 178) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0029586 k( 179) = ( 0.1644737 0.1644737 0.1644737), wk = 0.0029586 k( 180) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0029586 k( 181) = ( 0.1776316 0.1776316 0.1776316), wk = 0.0029586 k( 182) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0029586 k( 183) = ( 0.1907895 0.1907895 0.1907895), wk = 0.0029586 k( 184) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0029586 k( 185) = ( 0.2039474 0.2039474 0.2039474), wk = 0.0029586 k( 186) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0029586 k( 187) = ( 0.2171053 0.2171053 0.2171053), wk = 0.0029586 k( 188) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0029586 k( 189) = ( 0.2302632 0.2302632 0.2302632), wk = 0.0029586 k( 190) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0029586 k( 191) = ( 0.2434210 0.2434210 0.2434210), wk = 0.0029586 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 193) = ( 0.2565789 0.2565789 0.2565789), wk = 0.0029586 k( 194) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0029586 k( 195) = ( 0.2697368 0.2697368 0.2697368), wk = 0.0029586 k( 196) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0029586 k( 197) = ( 0.2828947 0.2828947 0.2828947), wk = 0.0029586 k( 198) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0029586 k( 199) = ( 0.2960526 0.2960526 0.2960526), wk = 0.0029586 k( 200) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0029586 k( 201) = ( 0.3092105 0.3092105 0.3092105), wk = 0.0029586 k( 202) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0029586 k( 203) = ( 0.3223684 0.3223684 0.3223684), wk = 0.0029586 k( 204) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0029586 k( 205) = ( 0.3355263 0.3355263 0.3355263), wk = 0.0029586 k( 206) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0029586 k( 207) = ( 0.3486842 0.3486842 0.3486842), wk = 0.0029586 k( 208) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0029586 k( 209) = ( 0.3618421 0.3618421 0.3618421), wk = 0.0029586 k( 210) = ( 0.3684211 0.3684210 0.3684210), wk = 0.0029586 k( 211) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029586 k( 212) = ( 0.3815789 0.3815789 0.3815789), wk = 0.0029586 k( 213) = ( 0.3881579 0.3881579 0.3881579), wk = 0.0029586 k( 214) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0029586 k( 215) = ( 0.4013158 0.4013158 0.4013158), wk = 0.0029586 k( 216) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0029586 k( 217) = ( 0.4144737 0.4144737 0.4144737), wk = 0.0029586 k( 218) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0029586 k( 219) = ( 0.4276316 0.4276316 0.4276316), wk = 0.0029586 k( 220) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0029586 k( 221) = ( 0.4407895 0.4407895 0.4407895), wk = 0.0029586 k( 222) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0029586 k( 223) = ( 0.4539474 0.4539474 0.4539474), wk = 0.0029586 k( 224) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0029586 k( 225) = ( 0.4671053 0.4671053 0.4671053), wk = 0.0029586 k( 226) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0029586 k( 227) = ( 0.4802632 0.4802632 0.4802632), wk = 0.0029586 k( 228) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0029586 k( 229) = ( 0.4934211 0.4934210 0.4934210), wk = 0.0029586 k( 230) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029586 k( 231) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029586 k( 232) = ( 0.4919355 0.5000000 0.4919355), wk = 0.0029586 k( 233) = ( 0.4838710 0.5000000 0.4838710), wk = 0.0029586 k( 234) = ( 0.4758064 0.5000000 0.4758064), wk = 0.0029586 k( 235) = ( 0.4677419 0.5000000 0.4677419), wk = 0.0029586 k( 236) = ( 0.4596774 0.5000000 0.4596774), wk = 0.0029586 k( 237) = ( 0.4516129 0.5000000 0.4516129), wk = 0.0029586 k( 238) = ( 0.4435484 0.5000000 0.4435484), wk = 0.0029586 k( 239) = ( 0.4354839 0.5000000 0.4354839), wk = 0.0029586 k( 240) = ( 0.4274193 0.5000000 0.4274193), wk = 0.0029586 k( 241) = ( 0.4193548 0.5000000 0.4193548), wk = 0.0029586 k( 242) = ( 0.4112903 0.5000000 0.4112903), wk = 0.0029586 k( 243) = ( 0.4032258 0.5000000 0.4032258), wk = 0.0029586 k( 244) = ( 0.3951613 0.5000000 0.3951613), wk = 0.0029586 k( 245) = ( 0.3870968 0.5000000 0.3870968), wk = 0.0029586 k( 246) = ( 0.3790323 0.5000000 0.3790323), wk = 0.0029586 k( 247) = ( 0.3709677 0.5000000 0.3709677), wk = 0.0029586 k( 248) = ( 0.3629032 0.5000000 0.3629032), wk = 0.0029586 k( 249) = ( 0.3548387 0.5000000 0.3548387), wk = 0.0029586 k( 250) = ( 0.3467742 0.5000000 0.3467742), wk = 0.0029586 k( 251) = ( 0.3387097 0.5000000 0.3387097), wk = 0.0029586 k( 252) = ( 0.3306452 0.5000000 0.3306452), wk = 0.0029586 k( 253) = ( 0.3225807 0.5000000 0.3225806), wk = 0.0029586 k( 254) = ( 0.3145161 0.5000000 0.3145161), wk = 0.0029586 k( 255) = ( 0.3064516 0.5000000 0.3064516), wk = 0.0029586 k( 256) = ( 0.2983871 0.5000000 0.2983871), wk = 0.0029586 k( 257) = ( 0.2903226 0.5000000 0.2903226), wk = 0.0029586 k( 258) = ( 0.2822581 0.5000000 0.2822581), wk = 0.0029586 k( 259) = ( 0.2741936 0.5000000 0.2741935), wk = 0.0029586 k( 260) = ( 0.2661290 0.5000000 0.2661290), wk = 0.0029586 k( 261) = ( 0.2580645 0.5000000 0.2580645), wk = 0.0029586 k( 262) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0029586 k( 263) = ( 0.2419355 0.5000000 0.2419355), wk = 0.0029586 k( 264) = ( 0.2338710 0.5000000 0.2338710), wk = 0.0029586 k( 265) = ( 0.2258064 0.5000000 0.2258064), wk = 0.0029586 k( 266) = ( 0.2177419 0.5000000 0.2177419), wk = 0.0029586 k( 267) = ( 0.2096774 0.5000000 0.2096774), wk = 0.0029586 k( 268) = ( 0.2016129 0.5000000 0.2016129), wk = 0.0029586 k( 269) = ( 0.1935484 0.5000000 0.1935484), wk = 0.0029586 k( 270) = ( 0.1854839 0.5000000 0.1854839), wk = 0.0029586 k( 271) = ( 0.1774194 0.5000000 0.1774193), wk = 0.0029586 k( 272) = ( 0.1693548 0.5000000 0.1693548), wk = 0.0029586 k( 273) = ( 0.1612903 0.5000000 0.1612903), wk = 0.0029586 k( 274) = ( 0.1532258 0.5000000 0.1532258), wk = 0.0029586 k( 275) = ( 0.1451613 0.5000000 0.1451613), wk = 0.0029586 k( 276) = ( 0.1370968 0.5000000 0.1370968), wk = 0.0029586 k( 277) = ( 0.1290323 0.5000000 0.1290323), wk = 0.0029586 k( 278) = ( 0.1209677 0.5000000 0.1209677), wk = 0.0029586 k( 279) = ( 0.1129032 0.5000000 0.1129032), wk = 0.0029586 k( 280) = ( 0.1048387 0.5000000 0.1048387), wk = 0.0029586 k( 281) = ( 0.0967742 0.5000000 0.0967742), wk = 0.0029586 k( 282) = ( 0.0887097 0.5000000 0.0887097), wk = 0.0029586 k( 283) = ( 0.0806452 0.5000000 0.0806452), wk = 0.0029586 k( 284) = ( 0.0725806 0.5000000 0.0725806), wk = 0.0029586 k( 285) = ( 0.0645161 0.5000000 0.0645161), wk = 0.0029586 k( 286) = ( 0.0564516 0.5000000 0.0564516), wk = 0.0029586 k( 287) = ( 0.0483871 0.5000000 0.0483871), wk = 0.0029586 k( 288) = ( 0.0403226 0.5000000 0.0403226), wk = 0.0029586 k( 289) = ( 0.0322581 0.5000000 0.0322581), wk = 0.0029586 k( 290) = ( 0.0241936 0.5000000 0.0241935), wk = 0.0029586 k( 291) = ( 0.0161290 0.5000000 0.0161290), wk = 0.0029586 k( 292) = ( 0.0080645 0.5000000 0.0080645), wk = 0.0029586 k( 293) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029586 k( 294) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029586 k( 295) = ( 0.5000000 0.5000000 0.0113636), wk = 0.0029586 k( 296) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0029586 k( 297) = ( 0.5000000 0.5000000 0.0340909), wk = 0.0029586 k( 298) = ( 0.5000000 0.5000000 0.0454545), wk = 0.0029586 k( 299) = ( 0.5000000 0.5000000 0.0568182), wk = 0.0029586 k( 300) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0029586 k( 301) = ( 0.5000000 0.5000000 0.0795454), wk = 0.0029586 k( 302) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0029586 k( 303) = ( 0.5000000 0.5000000 0.1022727), wk = 0.0029586 k( 304) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0029586 k( 305) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0029586 k( 306) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0029586 k( 307) = ( 0.5000000 0.5000000 0.1477273), wk = 0.0029586 k( 308) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0029586 k( 309) = ( 0.5000000 0.5000000 0.1704545), wk = 0.0029586 k( 310) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0029586 k( 311) = ( 0.5000000 0.5000000 0.1931818), wk = 0.0029586 k( 312) = ( 0.5000000 0.5000000 0.2045454), wk = 0.0029586 k( 313) = ( 0.5000000 0.5000000 0.2159091), wk = 0.0029586 k( 314) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0029586 k( 315) = ( 0.5000000 0.5000000 0.2386364), wk = 0.0029586 k( 316) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0029586 k( 317) = ( 0.5000000 0.5000000 0.2613636), wk = 0.0029586 k( 318) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0029586 k( 319) = ( 0.5000000 0.5000000 0.2840909), wk = 0.0029586 k( 320) = ( 0.5000000 0.5000000 0.2954545), wk = 0.0029586 k( 321) = ( 0.5000000 0.5000000 0.3068182), wk = 0.0029586 k( 322) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0029586 k( 323) = ( 0.5000000 0.5000000 0.3295454), wk = 0.0029586 k( 324) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0029586 k( 325) = ( 0.5000000 0.5000000 0.3522727), wk = 0.0029586 k( 326) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0029586 k( 327) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0029586 k( 328) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0029586 k( 329) = ( 0.5000000 0.5000000 0.3977273), wk = 0.0029586 k( 330) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0029586 k( 331) = ( 0.5000000 0.5000000 0.4204545), wk = 0.0029586 k( 332) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0029586 k( 333) = ( 0.5000000 0.5000000 0.4431818), wk = 0.0029586 k( 334) = ( 0.5000000 0.5000000 0.4545454), wk = 0.0029586 k( 335) = ( 0.5000000 0.5000000 0.4659091), wk = 0.0029586 k( 336) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0029586 k( 337) = ( 0.5000000 0.5000000 0.4886364), wk = 0.0029586 k( 338) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029586 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 2) = ( 0.0000000 0.0113636 0.0000000), wk = 0.0029586 k( 3) = ( 0.0000000 0.0227273 0.0000000), wk = 0.0029586 k( 4) = ( 0.0000000 0.0340909 0.0000000), wk = 0.0029586 k( 5) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0029586 k( 6) = ( 0.0000000 0.0568182 0.0000000), wk = 0.0029586 k( 7) = ( 0.0000000 0.0681818 0.0000000), wk = 0.0029586 k( 8) = ( 0.0000000 0.0795455 0.0000000), wk = 0.0029586 k( 9) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0029586 k( 10) = ( 0.0000000 0.1022727 0.0000000), wk = 0.0029586 k( 11) = ( 0.0000000 0.1136364 0.0000000), wk = 0.0029586 k( 12) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0029586 k( 13) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0029586 k( 14) = ( 0.0000000 0.1477273 0.0000000), wk = 0.0029586 k( 15) = ( 0.0000000 0.1590909 0.0000000), wk = 0.0029586 k( 16) = ( 0.0000000 0.1704546 0.0000000), wk = 0.0029586 k( 17) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0029586 k( 18) = ( 0.0000000 0.1931818 0.0000000), wk = 0.0029586 k( 19) = ( 0.0000000 0.2045454 0.0000000), wk = 0.0029586 k( 20) = ( 0.0000000 0.2159091 0.0000000), wk = 0.0029586 k( 21) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0029586 k( 22) = ( 0.0000000 0.2386364 0.0000000), wk = 0.0029586 k( 23) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0029586 k( 24) = ( 0.0000000 0.2613636 0.0000000), wk = 0.0029586 k( 25) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0029586 k( 26) = ( 0.0000000 0.2840909 0.0000000), wk = 0.0029586 k( 27) = ( 0.0000000 0.2954545 0.0000000), wk = 0.0029586 k( 28) = ( 0.0000000 0.3068182 0.0000000), wk = 0.0029586 k( 29) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0029586 k( 30) = ( 0.0000000 0.3295455 0.0000000), wk = 0.0029586 k( 31) = ( 0.0000000 0.3409091 0.0000000), wk = 0.0029586 k( 32) = ( 0.0000000 0.3522727 0.0000000), wk = 0.0029586 k( 33) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0029586 k( 34) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0029586 k( 35) = ( 0.0000000 0.3863636 0.0000000), wk = 0.0029586 k( 36) = ( 0.0000000 0.3977273 0.0000000), wk = 0.0029586 k( 37) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0029586 k( 38) = ( 0.0000000 0.4204545 0.0000000), wk = 0.0029586 k( 39) = ( 0.0000000 0.4318182 0.0000000), wk = 0.0029586 k( 40) = ( 0.0000000 0.4431818 0.0000000), wk = 0.0029586 k( 41) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0029586 k( 42) = ( 0.0000000 0.4659091 0.0000000), wk = 0.0029586 k( 43) = ( 0.0000000 0.4772727 0.0000000), wk = 0.0029586 k( 44) = ( 0.0000000 0.4886364 0.0000000), wk = 0.0029586 k( 45) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 46) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 47) = ( 0.0113636 0.5000000 0.0000000), wk = 0.0029586 k( 48) = ( 0.0227273 0.5000000 0.0000000), wk = 0.0029586 k( 49) = ( 0.0340909 0.5000000 0.0000000), wk = 0.0029586 k( 50) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0029586 k( 51) = ( 0.0568182 0.5000000 0.0000000), wk = 0.0029586 k( 52) = ( 0.0681818 0.5000000 0.0000000), wk = 0.0029586 k( 53) = ( 0.0795455 0.5000000 0.0000000), wk = 0.0029586 k( 54) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0029586 k( 55) = ( 0.1022727 0.5000000 0.0000000), wk = 0.0029586 k( 56) = ( 0.1136364 0.5000000 0.0000000), wk = 0.0029586 k( 57) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0029586 k( 58) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0029586 k( 59) = ( 0.1477273 0.5000000 0.0000000), wk = 0.0029586 k( 60) = ( 0.1590909 0.5000000 0.0000000), wk = 0.0029586 k( 61) = ( 0.1704546 0.5000000 0.0000000), wk = 0.0029586 k( 62) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0029586 k( 63) = ( 0.1931818 0.5000000 0.0000000), wk = 0.0029586 k( 64) = ( 0.2045454 0.5000000 0.0000000), wk = 0.0029586 k( 65) = ( 0.2159091 0.5000000 0.0000000), wk = 0.0029586 k( 66) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0029586 k( 67) = ( 0.2386364 0.5000000 0.0000000), wk = 0.0029586 k( 68) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0029586 k( 69) = ( 0.2613636 0.5000000 0.0000000), wk = 0.0029586 k( 70) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0029586 k( 71) = ( 0.2840909 0.5000000 0.0000000), wk = 0.0029586 k( 72) = ( 0.2954545 0.5000000 0.0000000), wk = 0.0029586 k( 73) = ( 0.3068182 0.5000000 0.0000000), wk = 0.0029586 k( 74) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0029586 k( 75) = ( 0.3295455 0.5000000 0.0000000), wk = 0.0029586 k( 76) = ( 0.3409091 0.5000000 0.0000000), wk = 0.0029586 k( 77) = ( 0.3522727 0.5000000 0.0000000), wk = 0.0029586 k( 78) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0029586 k( 79) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0029586 k( 80) = ( 0.3863636 0.5000000 0.0000000), wk = 0.0029586 k( 81) = ( 0.3977273 0.5000000 -0.0000000), wk = 0.0029586 k( 82) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0029586 k( 83) = ( 0.4204545 0.5000000 0.0000000), wk = 0.0029586 k( 84) = ( 0.4318182 0.5000000 0.0000000), wk = 0.0029586 k( 85) = ( 0.4431818 0.5000000 0.0000000), wk = 0.0029586 k( 86) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0029586 k( 87) = ( 0.4659091 0.5000000 0.0000000), wk = 0.0029586 k( 88) = ( 0.4772727 0.5000000 0.0000000), wk = 0.0029586 k( 89) = ( 0.4886364 0.5000000 0.0000000), wk = 0.0029586 k( 90) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029586 k( 91) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029586 k( 92) = ( 0.4919355 0.4919355 0.0000000), wk = 0.0029586 k( 93) = ( 0.4838710 0.4838710 0.0000000), wk = 0.0029586 k( 94) = ( 0.4758064 0.4758064 0.0000000), wk = 0.0029586 k( 95) = ( 0.4677419 0.4677419 0.0000000), wk = 0.0029586 k( 96) = ( 0.4596774 0.4596774 0.0000000), wk = 0.0029586 k( 97) = ( 0.4516129 0.4516129 0.0000000), wk = 0.0029586 k( 98) = ( 0.4435484 0.4435484 0.0000000), wk = 0.0029586 k( 99) = ( 0.4354839 0.4354839 0.0000000), wk = 0.0029586 k( 100) = ( 0.4274193 0.4274193 0.0000000), wk = 0.0029586 k( 101) = ( 0.4193548 0.4193548 0.0000000), wk = 0.0029586 k( 102) = ( 0.4112903 0.4112903 0.0000000), wk = 0.0029586 k( 103) = ( 0.4032258 0.4032258 0.0000000), wk = 0.0029586 k( 104) = ( 0.3951613 0.3951613 0.0000000), wk = 0.0029586 k( 105) = ( 0.3870968 0.3870968 0.0000000), wk = 0.0029586 k( 106) = ( 0.3790323 0.3790323 0.0000000), wk = 0.0029586 k( 107) = ( 0.3709677 0.3709677 0.0000000), wk = 0.0029586 k( 108) = ( 0.3629032 0.3629032 0.0000000), wk = 0.0029586 k( 109) = ( 0.3548387 0.3548387 0.0000000), wk = 0.0029586 k( 110) = ( 0.3467742 0.3467742 0.0000000), wk = 0.0029586 k( 111) = ( 0.3387097 0.3387097 0.0000000), wk = 0.0029586 k( 112) = ( 0.3306452 0.3306452 0.0000000), wk = 0.0029586 k( 113) = ( 0.3225807 0.3225807 0.0000000), wk = 0.0029586 k( 114) = ( 0.3145161 0.3145161 0.0000000), wk = 0.0029586 k( 115) = ( 0.3064516 0.3064516 0.0000000), wk = 0.0029586 k( 116) = ( 0.2983871 0.2983871 0.0000000), wk = 0.0029586 k( 117) = ( 0.2903226 0.2903226 0.0000000), wk = 0.0029586 k( 118) = ( 0.2822581 0.2822581 0.0000000), wk = 0.0029586 k( 119) = ( 0.2741936 0.2741936 0.0000000), wk = 0.0029586 k( 120) = ( 0.2661290 0.2661290 0.0000000), wk = 0.0029586 k( 121) = ( 0.2580645 0.2580645 0.0000000), wk = 0.0029586 k( 122) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0029586 k( 123) = ( 0.2419355 0.2419355 0.0000000), wk = 0.0029586 k( 124) = ( 0.2338710 0.2338710 0.0000000), wk = 0.0029586 k( 125) = ( 0.2258064 0.2258064 0.0000000), wk = 0.0029586 k( 126) = ( 0.2177419 0.2177419 0.0000000), wk = 0.0029586 k( 127) = ( 0.2096774 0.2096774 0.0000000), wk = 0.0029586 k( 128) = ( 0.2016129 0.2016129 0.0000000), wk = 0.0029586 k( 129) = ( 0.1935484 0.1935484 0.0000000), wk = 0.0029586 k( 130) = ( 0.1854839 0.1854839 0.0000000), wk = 0.0029586 k( 131) = ( 0.1774194 0.1774194 0.0000000), wk = 0.0029586 k( 132) = ( 0.1693548 0.1693548 0.0000000), wk = 0.0029586 k( 133) = ( 0.1612903 0.1612903 0.0000000), wk = 0.0029586 k( 134) = ( 0.1532258 0.1532258 0.0000000), wk = 0.0029586 k( 135) = ( 0.1451613 0.1451613 0.0000000), wk = 0.0029586 k( 136) = ( 0.1370968 0.1370968 0.0000000), wk = 0.0029586 k( 137) = ( 0.1290323 0.1290323 0.0000000), wk = 0.0029586 k( 138) = ( 0.1209677 0.1209677 0.0000000), wk = 0.0029586 k( 139) = ( 0.1129032 0.1129032 0.0000000), wk = 0.0029586 k( 140) = ( 0.1048387 0.1048387 0.0000000), wk = 0.0029586 k( 141) = ( 0.0967742 0.0967742 0.0000000), wk = 0.0029586 k( 142) = ( 0.0887097 0.0887097 0.0000000), wk = 0.0029586 k( 143) = ( 0.0806452 0.0806452 0.0000000), wk = 0.0029586 k( 144) = ( 0.0725806 0.0725806 0.0000000), wk = 0.0029586 k( 145) = ( 0.0645161 0.0645161 0.0000000), wk = 0.0029586 k( 146) = ( 0.0564516 0.0564516 0.0000000), wk = 0.0029586 k( 147) = ( 0.0483871 0.0483871 0.0000000), wk = 0.0029586 k( 148) = ( 0.0403226 0.0403226 0.0000000), wk = 0.0029586 k( 149) = ( 0.0322581 0.0322581 0.0000000), wk = 0.0029586 k( 150) = ( 0.0241936 0.0241936 0.0000000), wk = 0.0029586 k( 151) = ( 0.0161290 0.0161290 0.0000000), wk = 0.0029586 k( 152) = ( 0.0080645 0.0080645 0.0000000), wk = 0.0029586 k( 153) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 154) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029586 k( 155) = ( 0.0065790 0.0065790 0.0065790), wk = 0.0029586 k( 156) = ( 0.0131579 0.0131579 0.0131579), wk = 0.0029586 k( 157) = ( 0.0197368 0.0197368 0.0197368), wk = 0.0029586 k( 158) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0029586 k( 159) = ( 0.0328947 0.0328947 0.0328947), wk = 0.0029586 k( 160) = ( 0.0394737 0.0394737 0.0394737), wk = 0.0029586 k( 161) = ( 0.0460526 0.0460526 0.0460526), wk = 0.0029586 k( 162) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0029586 k( 163) = ( 0.0592105 0.0592105 0.0592105), wk = 0.0029586 k( 164) = ( 0.0657895 0.0657895 0.0657895), wk = 0.0029586 k( 165) = ( 0.0723684 0.0723684 0.0723684), wk = 0.0029586 k( 166) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0029586 k( 167) = ( 0.0855263 0.0855263 0.0855263), wk = 0.0029586 k( 168) = ( 0.0921053 0.0921053 0.0921053), wk = 0.0029586 k( 169) = ( 0.0986842 0.0986842 0.0986842), wk = 0.0029586 k( 170) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0029586 k( 171) = ( 0.1118421 0.1118421 0.1118421), wk = 0.0029586 k( 172) = ( 0.1184210 0.1184210 0.1184210), wk = 0.0029586 k( 173) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0029586 k( 174) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0029586 k( 175) = ( 0.1381579 0.1381579 0.1381579), wk = 0.0029586 k( 176) = ( 0.1447368 0.1447368 0.1447368), wk = 0.0029586 k( 177) = ( 0.1513158 0.1513158 0.1513158), wk = 0.0029586 k( 178) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0029586 k( 179) = ( 0.1644737 0.1644737 0.1644737), wk = 0.0029586 k( 180) = ( 0.1710526 0.1710526 0.1710526), wk = 0.0029586 k( 181) = ( 0.1776316 0.1776316 0.1776316), wk = 0.0029586 k( 182) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0029586 k( 183) = ( 0.1907895 0.1907895 0.1907895), wk = 0.0029586 k( 184) = ( 0.1973684 0.1973684 0.1973684), wk = 0.0029586 k( 185) = ( 0.2039474 0.2039474 0.2039474), wk = 0.0029586 k( 186) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0029586 k( 187) = ( 0.2171053 0.2171053 0.2171053), wk = 0.0029586 k( 188) = ( 0.2236842 0.2236842 0.2236842), wk = 0.0029586 k( 189) = ( 0.2302632 0.2302632 0.2302632), wk = 0.0029586 k( 190) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0029586 k( 191) = ( 0.2434210 0.2434210 0.2434210), wk = 0.0029586 k( 192) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0029586 k( 193) = ( 0.2565789 0.2565789 0.2565789), wk = 0.0029586 k( 194) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0029586 k( 195) = ( 0.2697368 0.2697368 0.2697368), wk = 0.0029586 k( 196) = ( 0.2763158 0.2763158 0.2763158), wk = 0.0029586 k( 197) = ( 0.2828947 0.2828947 0.2828947), wk = 0.0029586 k( 198) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0029586 k( 199) = ( 0.2960526 0.2960526 0.2960526), wk = 0.0029586 k( 200) = ( 0.3026316 0.3026316 0.3026316), wk = 0.0029586 k( 201) = ( 0.3092105 0.3092105 0.3092105), wk = 0.0029586 k( 202) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0029586 k( 203) = ( 0.3223684 0.3223684 0.3223684), wk = 0.0029586 k( 204) = ( 0.3289474 0.3289474 0.3289474), wk = 0.0029586 k( 205) = ( 0.3355263 0.3355263 0.3355263), wk = 0.0029586 k( 206) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0029586 k( 207) = ( 0.3486842 0.3486842 0.3486842), wk = 0.0029586 k( 208) = ( 0.3552632 0.3552632 0.3552632), wk = 0.0029586 k( 209) = ( 0.3618421 0.3618421 0.3618421), wk = 0.0029586 k( 210) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0029586 k( 211) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0029586 k( 212) = ( 0.3815789 0.3815789 0.3815789), wk = 0.0029586 k( 213) = ( 0.3881579 0.3881579 0.3881579), wk = 0.0029586 k( 214) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0029586 k( 215) = ( 0.4013158 0.4013158 0.4013158), wk = 0.0029586 k( 216) = ( 0.4078947 0.4078947 0.4078947), wk = 0.0029586 k( 217) = ( 0.4144737 0.4144737 0.4144737), wk = 0.0029586 k( 218) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0029586 k( 219) = ( 0.4276316 0.4276316 0.4276316), wk = 0.0029586 k( 220) = ( 0.4342105 0.4342105 0.4342105), wk = 0.0029586 k( 221) = ( 0.4407895 0.4407895 0.4407895), wk = 0.0029586 k( 222) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0029586 k( 223) = ( 0.4539474 0.4539474 0.4539474), wk = 0.0029586 k( 224) = ( 0.4605263 0.4605263 0.4605263), wk = 0.0029586 k( 225) = ( 0.4671053 0.4671053 0.4671053), wk = 0.0029586 k( 226) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0029586 k( 227) = ( 0.4802632 0.4802632 0.4802632), wk = 0.0029586 k( 228) = ( 0.4868421 0.4868421 0.4868421), wk = 0.0029586 k( 229) = ( 0.4934211 0.4934211 0.4934211), wk = 0.0029586 k( 230) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029586 k( 231) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029586 k( 232) = ( 0.4919355 0.5000000 0.4919355), wk = 0.0029586 k( 233) = ( 0.4838710 0.5000000 0.4838710), wk = 0.0029586 k( 234) = ( 0.4758064 0.5000000 0.4758064), wk = 0.0029586 k( 235) = ( 0.4677419 0.5000000 0.4677419), wk = 0.0029586 k( 236) = ( 0.4596774 0.5000000 0.4596774), wk = 0.0029586 k( 237) = ( 0.4516129 0.5000000 0.4516129), wk = 0.0029586 k( 238) = ( 0.4435484 0.5000000 0.4435484), wk = 0.0029586 k( 239) = ( 0.4354839 0.5000000 0.4354839), wk = 0.0029586 k( 240) = ( 0.4274193 0.5000000 0.4274193), wk = 0.0029586 k( 241) = ( 0.4193548 0.5000000 0.4193548), wk = 0.0029586 k( 242) = ( 0.4112903 0.5000000 0.4112903), wk = 0.0029586 k( 243) = ( 0.4032258 0.5000000 0.4032258), wk = 0.0029586 k( 244) = ( 0.3951613 0.5000000 0.3951613), wk = 0.0029586 k( 245) = ( 0.3870968 0.5000000 0.3870968), wk = 0.0029586 k( 246) = ( 0.3790323 0.5000000 0.3790323), wk = 0.0029586 k( 247) = ( 0.3709677 0.5000000 0.3709677), wk = 0.0029586 k( 248) = ( 0.3629032 0.5000000 0.3629032), wk = 0.0029586 k( 249) = ( 0.3548387 0.5000000 0.3548387), wk = 0.0029586 k( 250) = ( 0.3467742 0.5000000 0.3467742), wk = 0.0029586 k( 251) = ( 0.3387097 0.5000000 0.3387097), wk = 0.0029586 k( 252) = ( 0.3306452 0.5000000 0.3306452), wk = 0.0029586 k( 253) = ( 0.3225807 0.5000000 0.3225807), wk = 0.0029586 k( 254) = ( 0.3145161 0.5000000 0.3145161), wk = 0.0029586 k( 255) = ( 0.3064516 0.5000000 0.3064516), wk = 0.0029586 k( 256) = ( 0.2983871 0.5000000 0.2983871), wk = 0.0029586 k( 257) = ( 0.2903226 0.5000000 0.2903226), wk = 0.0029586 k( 258) = ( 0.2822581 0.5000000 0.2822581), wk = 0.0029586 k( 259) = ( 0.2741936 0.5000000 0.2741936), wk = 0.0029586 k( 260) = ( 0.2661290 0.5000000 0.2661290), wk = 0.0029586 k( 261) = ( 0.2580645 0.5000000 0.2580645), wk = 0.0029586 k( 262) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0029586 k( 263) = ( 0.2419355 0.5000000 0.2419355), wk = 0.0029586 k( 264) = ( 0.2338710 0.5000000 0.2338710), wk = 0.0029586 k( 265) = ( 0.2258064 0.5000000 0.2258064), wk = 0.0029586 k( 266) = ( 0.2177419 0.5000000 0.2177419), wk = 0.0029586 k( 267) = ( 0.2096774 0.5000000 0.2096774), wk = 0.0029586 k( 268) = ( 0.2016129 0.5000000 0.2016129), wk = 0.0029586 k( 269) = ( 0.1935484 0.5000000 0.1935484), wk = 0.0029586 k( 270) = ( 0.1854839 0.5000000 0.1854839), wk = 0.0029586 k( 271) = ( 0.1774194 0.5000000 0.1774194), wk = 0.0029586 k( 272) = ( 0.1693548 0.5000000 0.1693548), wk = 0.0029586 k( 273) = ( 0.1612903 0.5000000 0.1612903), wk = 0.0029586 k( 274) = ( 0.1532258 0.5000000 0.1532258), wk = 0.0029586 k( 275) = ( 0.1451613 0.5000000 0.1451613), wk = 0.0029586 k( 276) = ( 0.1370968 0.5000000 0.1370968), wk = 0.0029586 k( 277) = ( 0.1290323 0.5000000 0.1290323), wk = 0.0029586 k( 278) = ( 0.1209677 0.5000000 0.1209677), wk = 0.0029586 k( 279) = ( 0.1129032 0.5000000 0.1129032), wk = 0.0029586 k( 280) = ( 0.1048387 0.5000000 0.1048387), wk = 0.0029586 k( 281) = ( 0.0967742 0.5000000 0.0967742), wk = 0.0029586 k( 282) = ( 0.0887097 0.5000000 0.0887097), wk = 0.0029586 k( 283) = ( 0.0806452 0.5000000 0.0806452), wk = 0.0029586 k( 284) = ( 0.0725806 0.5000000 0.0725806), wk = 0.0029586 k( 285) = ( 0.0645161 0.5000000 0.0645161), wk = 0.0029586 k( 286) = ( 0.0564516 0.5000000 0.0564516), wk = 0.0029586 k( 287) = ( 0.0483871 0.5000000 0.0483871), wk = 0.0029586 k( 288) = ( 0.0403226 0.5000000 0.0403226), wk = 0.0029586 k( 289) = ( 0.0322581 0.5000000 0.0322581), wk = 0.0029586 k( 290) = ( 0.0241936 0.5000000 0.0241936), wk = 0.0029586 k( 291) = ( 0.0161290 0.5000000 0.0161290), wk = 0.0029586 k( 292) = ( 0.0080645 0.5000000 0.0080645), wk = 0.0029586 k( 293) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029586 k( 294) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029586 k( 295) = ( 0.5000000 0.5000000 0.0113636), wk = 0.0029586 k( 296) = ( 0.5000000 0.5000000 0.0227273), wk = 0.0029586 k( 297) = ( 0.5000000 0.5000000 0.0340909), wk = 0.0029586 k( 298) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0029586 k( 299) = ( 0.5000000 0.5000000 0.0568182), wk = 0.0029586 k( 300) = ( 0.5000000 0.5000000 0.0681818), wk = 0.0029586 k( 301) = ( 0.5000000 0.5000000 0.0795455), wk = 0.0029586 k( 302) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0029586 k( 303) = ( 0.5000000 0.5000000 0.1022727), wk = 0.0029586 k( 304) = ( 0.5000000 0.5000000 0.1136364), wk = 0.0029586 k( 305) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0029586 k( 306) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0029586 k( 307) = ( 0.5000000 0.5000000 0.1477273), wk = 0.0029586 k( 308) = ( 0.5000000 0.5000000 0.1590909), wk = 0.0029586 k( 309) = ( 0.5000000 0.5000000 0.1704546), wk = 0.0029586 k( 310) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0029586 k( 311) = ( 0.5000000 0.5000000 0.1931818), wk = 0.0029586 k( 312) = ( 0.5000000 0.5000000 0.2045454), wk = 0.0029586 k( 313) = ( 0.5000000 0.5000000 0.2159091), wk = 0.0029586 k( 314) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0029586 k( 315) = ( 0.5000000 0.5000000 0.2386364), wk = 0.0029586 k( 316) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0029586 k( 317) = ( 0.5000000 0.5000000 0.2613636), wk = 0.0029586 k( 318) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0029586 k( 319) = ( 0.5000000 0.5000000 0.2840909), wk = 0.0029586 k( 320) = ( 0.5000000 0.5000000 0.2954545), wk = 0.0029586 k( 321) = ( 0.5000000 0.5000000 0.3068182), wk = 0.0029586 k( 322) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0029586 k( 323) = ( 0.5000000 0.5000000 0.3295455), wk = 0.0029586 k( 324) = ( 0.5000000 0.5000000 0.3409091), wk = 0.0029586 k( 325) = ( 0.5000000 0.5000000 0.3522727), wk = 0.0029586 k( 326) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0029586 k( 327) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0029586 k( 328) = ( 0.5000000 0.5000000 0.3863636), wk = 0.0029586 k( 329) = ( 0.5000000 0.5000000 0.3977273), wk = 0.0029586 k( 330) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0029586 k( 331) = ( 0.5000000 0.5000000 0.4204545), wk = 0.0029586 k( 332) = ( 0.5000000 0.5000000 0.4318182), wk = 0.0029586 k( 333) = ( 0.5000000 0.5000000 0.4431818), wk = 0.0029586 k( 334) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0029586 k( 335) = ( 0.5000000 0.5000000 0.4659091), wk = 0.0029586 k( 336) = ( 0.5000000 0.5000000 0.4772727), wk = 0.0029586 k( 337) = ( 0.5000000 0.5000000 0.4886364), wk = 0.0029586 k( 338) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029586 Dense grid: 30215 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15203 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 112, 32) NL pseudopotentials 0.06 Mb ( 56, 76) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 839) G-vector shells 0.00 Mb ( 220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.22 Mb ( 112, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./AlF3.save/charge-density.dat Starting wfc are 32 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.5 secs Computing kpt #: 2 total cpu time spent up to now is 1.7 secs Computing kpt #: 3 total cpu time spent up to now is 1.9 secs Computing kpt #: 4 total cpu time spent up to now is 2.1 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.7 secs Computing kpt #: 7 total cpu time spent up to now is 3.0 secs Computing kpt #: 8 total cpu time spent up to now is 3.2 secs Computing kpt #: 9 total cpu time spent up to now is 3.4 secs Computing kpt #: 10 total cpu time spent up to now is 3.7 secs Computing kpt #: 11 total cpu time spent up to now is 4.0 secs Computing kpt #: 12 total cpu time spent up to now is 4.3 secs Computing kpt #: 13 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 4.9 secs Computing kpt #: 14 total cpu time spent up to now is 5.1 secs Computing kpt #: 15 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 5.7 secs Computing kpt #: 16 total cpu time spent up to now is 6.2 secs Computing kpt #: 17 total cpu time spent up to now is 6.7 secs Computing kpt #: 18 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 7.3 secs Computing kpt #: 19 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 7.9 secs Computing kpt #: 20 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 9.0 secs Computing kpt #: 22 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 9.6 secs Computing kpt #: 23 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 10.2 secs Computing kpt #: 24 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 10.9 secs Computing kpt #: 25 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 11.4 secs Computing kpt #: 26 total cpu time spent up to now is 11.9 secs Computing kpt #: 27 total cpu time spent up to now is 12.4 secs Computing kpt #: 28 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 13.0 secs Computing kpt #: 29 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 13.5 secs Computing kpt #: 30 total cpu time spent up to now is 14.1 secs Computing kpt #: 31 total cpu time spent up to now is 14.6 secs Computing kpt #: 32 total cpu time spent up to now is 15.0 secs Computing kpt #: 33 total cpu time spent up to now is 15.4 secs Computing kpt #: 34 total cpu time spent up to now is 15.8 secs Computing kpt #: 35 total cpu time spent up to now is 16.3 secs Computing kpt #: 36 total cpu time spent up to now is 16.6 secs Computing kpt #: 37 total cpu time spent up to now is 17.1 secs Computing kpt #: 38 total cpu time spent up to now is 17.5 secs Computing kpt #: 39 total cpu time spent up to now is 17.9 secs Computing kpt #: 40 total cpu time spent up to now is 18.3 secs Computing kpt #: 41 total cpu time spent up to now is 18.6 secs Computing kpt #: 42 total cpu time spent up to now is 19.0 secs Computing kpt #: 43 total cpu time spent up to now is 19.3 secs Computing kpt #: 44 total cpu time spent up to now is 19.6 secs Computing kpt #: 45 total cpu time spent up to now is 19.9 secs Computing kpt #: 46 total cpu time spent up to now is 20.1 secs Computing kpt #: 47 total cpu time spent up to now is 20.4 secs Computing kpt #: 48 total cpu time spent up to now is 20.6 secs Computing kpt #: 49 total cpu time spent up to now is 20.8 secs Computing kpt #: 50 total cpu time spent up to now is 21.0 secs Computing kpt #: 51 total cpu time spent up to now is 21.1 secs Computing kpt #: 52 total cpu time spent up to now is 21.3 secs Computing kpt #: 53 total cpu time spent up to now is 21.4 secs Computing kpt #: 54 total cpu time spent up to now is 21.6 secs Computing kpt #: 55 total cpu time spent up to now is 21.7 secs Computing kpt #: 56 total cpu time spent up to now is 21.8 secs Computing kpt #: 57 total cpu time spent up to now is 21.9 secs Computing kpt #: 58 total cpu time spent up to now is 22.1 secs Computing kpt #: 59 total cpu time spent up to now is 22.2 secs Computing kpt #: 60 total cpu time spent up to now is 22.3 secs Computing kpt #: 61 total cpu time spent up to now is 22.4 secs Computing kpt #: 62 total cpu time spent up to now is 22.5 secs Computing kpt #: 63 total cpu time spent up to now is 22.6 secs Computing kpt #: 64 total cpu time spent up to now is 22.7 secs Computing kpt #: 65 total cpu time spent up to now is 22.9 secs Computing kpt #: 66 total cpu time spent up to now is 23.0 secs Computing kpt #: 67 total cpu time spent up to now is 23.1 secs Computing kpt #: 68 total cpu time spent up to now is 23.2 secs Computing kpt #: 69 total cpu time spent up to now is 23.3 secs Computing kpt #: 70 total cpu time spent up to now is 23.4 secs Computing kpt #: 71 total cpu time spent up to now is 23.5 secs Computing kpt #: 72 total cpu time spent up to now is 23.7 secs Computing kpt #: 73 total cpu time spent up to now is 23.8 secs Computing kpt #: 74 total cpu time spent up to now is 23.9 secs Computing kpt #: 75 total cpu time spent up to now is 24.0 secs Computing kpt #: 76 total cpu time spent up to now is 24.1 secs Computing kpt #: 77 total cpu time spent up to now is 24.2 secs Computing kpt #: 78 total cpu time spent up to now is 24.3 secs Computing kpt #: 79 total cpu time spent up to now is 24.4 secs Computing kpt #: 80 total cpu time spent up to now is 24.5 secs Computing kpt #: 81 total cpu time spent up to now is 24.6 secs Computing kpt #: 82 total cpu time spent up to now is 24.7 secs Computing kpt #: 83 total cpu time spent up to now is 24.8 secs Computing kpt #: 84 total cpu time spent up to now is 24.9 secs Computing kpt #: 85 total cpu time spent up to now is 25.0 secs Computing kpt #: 86 total cpu time spent up to now is 25.1 secs Computing kpt #: 87 total cpu time spent up to now is 25.2 secs Computing kpt #: 88 total cpu time spent up to now is 25.3 secs Computing kpt #: 89 total cpu time spent up to now is 25.4 secs Computing kpt #: 90 total cpu time spent up to now is 25.5 secs Computing kpt #: 91 total cpu time spent up to now is 25.6 secs Computing kpt #: 92 total cpu time spent up to now is 25.7 secs Computing kpt #: 93 total cpu time spent up to now is 25.8 secs Computing kpt #: 94 total cpu time spent up to now is 25.9 secs Computing kpt #: 95 total cpu time spent up to now is 26.0 secs Computing kpt #: 96 total cpu time spent up to now is 26.1 secs Computing kpt #: 97 total cpu time spent up to now is 26.2 secs Computing kpt #: 98 total cpu time spent up to now is 26.3 secs Computing kpt #: 99 total cpu time spent up to now is 26.4 secs Computing kpt #: 100 total cpu time spent up to now is 26.5 secs Computing kpt #: 101 total cpu time spent up to now is 26.6 secs Computing kpt #: 102 total cpu time spent up to now is 26.7 secs Computing kpt #: 103 total cpu time spent up to now is 26.8 secs Computing kpt #: 104 total cpu time spent up to now is 27.0 secs Computing kpt #: 105 total cpu time spent up to now is 27.1 secs Computing kpt #: 106 total cpu time spent up to now is 27.2 secs Computing kpt #: 107 total cpu time spent up to now is 27.3 secs Computing kpt #: 108 total cpu time spent up to now is 27.4 secs Computing kpt #: 109 total cpu time spent up to now is 27.5 secs Computing kpt #: 110 total cpu time spent up to now is 27.6 secs Computing kpt #: 111 total cpu time spent up to now is 27.7 secs Computing kpt #: 112 total cpu time spent up to now is 27.9 secs Computing kpt #: 113 total cpu time spent up to now is 28.0 secs Computing kpt #: 114 total cpu time spent up to now is 28.1 secs Computing kpt #: 115 total cpu time spent up to now is 28.2 secs Computing kpt #: 116 total cpu time spent up to now is 28.4 secs Computing kpt #: 117 total cpu time spent up to now is 28.5 secs Computing kpt #: 118 total cpu time spent up to now is 28.6 secs Computing kpt #: 119 total cpu time spent up to now is 28.8 secs Computing kpt #: 120 total cpu time spent up to now is 28.9 secs Computing kpt #: 121 total cpu time spent up to now is 29.1 secs Computing kpt #: 122 total cpu time spent up to now is 29.2 secs Computing kpt #: 123 total cpu time spent up to now is 29.4 secs Computing kpt #: 124 total cpu time spent up to now is 29.5 secs Computing kpt #: 125 total cpu time spent up to now is 29.7 secs Computing kpt #: 126 total cpu time spent up to now is 29.9 secs Computing kpt #: 127 total cpu time spent up to now is 30.0 secs Computing kpt #: 128 total cpu time spent up to now is 30.2 secs Computing kpt #: 129 total cpu time spent up to now is 30.4 secs Computing kpt #: 130 total cpu time spent up to now is 30.5 secs Computing kpt #: 131 total cpu time spent up to now is 30.7 secs Computing kpt #: 132 total cpu time spent up to now is 30.9 secs Computing kpt #: 133 total cpu time spent up to now is 31.1 secs Computing kpt #: 134 total cpu time spent up to now is 31.3 secs Computing kpt #: 135 total cpu time spent up to now is 31.4 secs Computing kpt #: 136 total cpu time spent up to now is 31.7 secs Computing kpt #: 137 total cpu time spent up to now is 32.0 secs Computing kpt #: 138 total cpu time spent up to now is 32.3 secs Computing kpt #: 139 total cpu time spent up to now is 32.7 secs Computing kpt #: 140 total cpu time spent up to now is 33.0 secs Computing kpt #: 141 total cpu time spent up to now is 33.3 secs Computing kpt #: 142 total cpu time spent up to now is 33.7 secs Computing kpt #: 143 total cpu time spent up to now is 34.1 secs Computing kpt #: 144 total cpu time spent up to now is 34.5 secs Computing kpt #: 145 total cpu time spent up to now is 34.8 secs Computing kpt #: 146 total cpu time spent up to now is 35.1 secs Computing kpt #: 147 total cpu time spent up to now is 35.3 secs Computing kpt #: 148 total cpu time spent up to now is 35.6 secs Computing kpt #: 149 total cpu time spent up to now is 35.8 secs Computing kpt #: 150 total cpu time spent up to now is 36.1 secs Computing kpt #: 151 total cpu time spent up to now is 36.3 secs Computing kpt #: 152 total cpu time spent up to now is 36.6 secs Computing kpt #: 153 total cpu time spent up to now is 36.8 secs Computing kpt #: 154 total cpu time spent up to now is 36.9 secs Computing kpt #: 155 total cpu time spent up to now is 37.2 secs Computing kpt #: 156 total cpu time spent up to now is 37.4 secs Computing kpt #: 157 total cpu time spent up to now is 37.7 secs Computing kpt #: 158 total cpu time spent up to now is 37.9 secs Computing kpt #: 159 total cpu time spent up to now is 38.2 secs Computing kpt #: 160 total cpu time spent up to now is 38.5 secs Computing kpt #: 161 total cpu time spent up to now is 38.7 secs Computing kpt #: 162 total cpu time spent up to now is 39.0 secs Computing kpt #: 163 total cpu time spent up to now is 39.3 secs Computing kpt #: 164 total cpu time spent up to now is 39.6 secs Computing kpt #: 165 total cpu time spent up to now is 39.8 secs Computing kpt #: 166 total cpu time spent up to now is 39.9 secs Computing kpt #: 167 total cpu time spent up to now is 40.1 secs Computing kpt #: 168 total cpu time spent up to now is 40.2 secs Computing kpt #: 169 total cpu time spent up to now is 40.4 secs Computing kpt #: 170 total cpu time spent up to now is 40.5 secs Computing kpt #: 171 total cpu time spent up to now is 40.7 secs Computing kpt #: 172 total cpu time spent up to now is 40.8 secs Computing kpt #: 173 total cpu time spent up to now is 41.0 secs Computing kpt #: 174 total cpu time spent up to now is 41.1 secs Computing kpt #: 175 total cpu time spent up to now is 41.2 secs Computing kpt #: 176 total cpu time spent up to now is 41.3 secs Computing kpt #: 177 total cpu time spent up to now is 41.5 secs Computing kpt #: 178 total cpu time spent up to now is 41.6 secs Computing kpt #: 179 total cpu time spent up to now is 41.7 secs Computing kpt #: 180 total cpu time spent up to now is 41.8 secs Computing kpt #: 181 total cpu time spent up to now is 41.9 secs Computing kpt #: 182 total cpu time spent up to now is 42.1 secs Computing kpt #: 183 total cpu time spent up to now is 42.2 secs Computing kpt #: 184 total cpu time spent up to now is 42.3 secs Computing kpt #: 185 total cpu time spent up to now is 42.4 secs Computing kpt #: 186 total cpu time spent up to now is 42.5 secs Computing kpt #: 187 total cpu time spent up to now is 42.6 secs Computing kpt #: 188 total cpu time spent up to now is 42.8 secs Computing kpt #: 189 total cpu time spent up to now is 42.9 secs Computing kpt #: 190 total cpu time spent up to now is 43.0 secs Computing kpt #: 191 total cpu time spent up to now is 43.1 secs Computing kpt #: 192 total cpu time spent up to now is 43.2 secs Computing kpt #: 193 total cpu time spent up to now is 43.3 secs Computing kpt #: 194 total cpu time spent up to now is 43.4 secs Computing kpt #: 195 total cpu time spent up to now is 43.5 secs Computing kpt #: 196 total cpu time spent up to now is 43.6 secs Computing kpt #: 197 total cpu time spent up to now is 43.8 secs Computing kpt #: 198 total cpu time spent up to now is 43.9 secs Computing kpt #: 199 total cpu time spent up to now is 44.0 secs Computing kpt #: 200 total cpu time spent up to now is 44.1 secs Computing kpt #: 201 total cpu time spent up to now is 44.2 secs Computing kpt #: 202 total cpu time spent up to now is 44.3 secs Computing kpt #: 203 total cpu time spent up to now is 44.4 secs Computing kpt #: 204 total cpu time spent up to now is 44.5 secs Computing kpt #: 205 total cpu time spent up to now is 44.6 secs Computing kpt #: 206 total cpu time spent up to now is 44.7 secs Computing kpt #: 207 total cpu time spent up to now is 44.8 secs Computing kpt #: 208 total cpu time spent up to now is 44.9 secs Computing kpt #: 209 total cpu time spent up to now is 45.0 secs Computing kpt #: 210 total cpu time spent up to now is 45.1 secs Computing kpt #: 211 total cpu time spent up to now is 45.2 secs Computing kpt #: 212 total cpu time spent up to now is 45.4 secs Computing kpt #: 213 total cpu time spent up to now is 45.5 secs Computing kpt #: 214 total cpu time spent up to now is 45.6 secs Computing kpt #: 215 total cpu time spent up to now is 45.7 secs Computing kpt #: 216 total cpu time spent up to now is 45.8 secs Computing kpt #: 217 total cpu time spent up to now is 45.9 secs Computing kpt #: 218 total cpu time spent up to now is 46.0 secs Computing kpt #: 219 total cpu time spent up to now is 46.1 secs Computing kpt #: 220 total cpu time spent up to now is 46.2 secs Computing kpt #: 221 total cpu time spent up to now is 46.3 secs Computing kpt #: 222 total cpu time spent up to now is 46.4 secs Computing kpt #: 223 total cpu time spent up to now is 46.5 secs Computing kpt #: 224 total cpu time spent up to now is 46.7 secs Computing kpt #: 225 total cpu time spent up to now is 46.8 secs Computing kpt #: 226 total cpu time spent up to now is 46.9 secs Computing kpt #: 227 total cpu time spent up to now is 47.0 secs Computing kpt #: 228 total cpu time spent up to now is 47.1 secs Computing kpt #: 229 total cpu time spent up to now is 47.2 secs Computing kpt #: 230 total cpu time spent up to now is 47.3 secs Computing kpt #: 231 total cpu time spent up to now is 47.4 secs Computing kpt #: 232 total cpu time spent up to now is 47.5 secs Computing kpt #: 233 total cpu time spent up to now is 47.6 secs Computing kpt #: 234 total cpu time spent up to now is 47.8 secs Computing kpt #: 235 total cpu time spent up to now is 47.9 secs Computing kpt #: 236 total cpu time spent up to now is 48.0 secs Computing kpt #: 237 total cpu time spent up to now is 48.1 secs Computing kpt #: 238 total cpu time spent up to now is 48.2 secs Computing kpt #: 239 total cpu time spent up to now is 48.3 secs Computing kpt #: 240 total cpu time spent up to now is 48.4 secs Computing kpt #: 241 total cpu time spent up to now is 48.5 secs Computing kpt #: 242 total cpu time spent up to now is 48.6 secs Computing kpt #: 243 total cpu time spent up to now is 48.7 secs Computing kpt #: 244 total cpu time spent up to now is 48.8 secs Computing kpt #: 245 total cpu time spent up to now is 48.9 secs Computing kpt #: 246 total cpu time spent up to now is 49.0 secs Computing kpt #: 247 total cpu time spent up to now is 49.2 secs Computing kpt #: 248 total cpu time spent up to now is 49.3 secs Computing kpt #: 249 total cpu time spent up to now is 49.4 secs Computing kpt #: 250 total cpu time spent up to now is 49.5 secs Computing kpt #: 251 total cpu time spent up to now is 49.6 secs Computing kpt #: 252 total cpu time spent up to now is 49.7 secs Computing kpt #: 253 total cpu time spent up to now is 49.8 secs Computing kpt #: 254 total cpu time spent up to now is 49.9 secs Computing kpt #: 255 total cpu time spent up to now is 50.0 secs Computing kpt #: 256 total cpu time spent up to now is 50.1 secs Computing kpt #: 257 total cpu time spent up to now is 50.2 secs Computing kpt #: 258 total cpu time spent up to now is 50.3 secs Computing kpt #: 259 total cpu time spent up to now is 50.4 secs Computing kpt #: 260 total cpu time spent up to now is 50.5 secs Computing kpt #: 261 total cpu time spent up to now is 50.6 secs Computing kpt #: 262 total cpu time spent up to now is 50.7 secs Computing kpt #: 263 total cpu time spent up to now is 50.8 secs Computing kpt #: 264 total cpu time spent up to now is 51.0 secs Computing kpt #: 265 total cpu time spent up to now is 51.1 secs Computing kpt #: 266 total cpu time spent up to now is 51.3 secs Computing kpt #: 267 total cpu time spent up to now is 51.4 secs Computing kpt #: 268 total cpu time spent up to now is 51.5 secs Computing kpt #: 269 total cpu time spent up to now is 51.6 secs Computing kpt #: 270 total cpu time spent up to now is 51.8 secs Computing kpt #: 271 total cpu time spent up to now is 51.9 secs Computing kpt #: 272 total cpu time spent up to now is 52.0 secs Computing kpt #: 273 total cpu time spent up to now is 52.1 secs Computing kpt #: 274 total cpu time spent up to now is 52.2 secs Computing kpt #: 275 total cpu time spent up to now is 52.4 secs Computing kpt #: 276 total cpu time spent up to now is 52.5 secs Computing kpt #: 277 total cpu time spent up to now is 52.6 secs Computing kpt #: 278 total cpu time spent up to now is 52.7 secs Computing kpt #: 279 total cpu time spent up to now is 52.8 secs Computing kpt #: 280 total cpu time spent up to now is 53.0 secs Computing kpt #: 281 total cpu time spent up to now is 53.1 secs Computing kpt #: 282 total cpu time spent up to now is 53.2 secs Computing kpt #: 283 total cpu time spent up to now is 53.3 secs Computing kpt #: 284 total cpu time spent up to now is 53.4 secs Computing kpt #: 285 total cpu time spent up to now is 53.6 secs Computing kpt #: 286 total cpu time spent up to now is 53.7 secs Computing kpt #: 287 total cpu time spent up to now is 53.9 secs Computing kpt #: 288 total cpu time spent up to now is 54.0 secs Computing kpt #: 289 total cpu time spent up to now is 54.2 secs Computing kpt #: 290 total cpu time spent up to now is 54.4 secs Computing kpt #: 291 total cpu time spent up to now is 54.7 secs Computing kpt #: 292 total cpu time spent up to now is 54.9 secs Computing kpt #: 293 total cpu time spent up to now is 55.4 secs Computing kpt #: 294 total cpu time spent up to now is 55.5 secs Computing kpt #: 295 total cpu time spent up to now is 55.6 secs Computing kpt #: 296 total cpu time spent up to now is 55.7 secs Computing kpt #: 297 total cpu time spent up to now is 55.8 secs Computing kpt #: 298 total cpu time spent up to now is 55.9 secs Computing kpt #: 299 total cpu time spent up to now is 56.0 secs Computing kpt #: 300 total cpu time spent up to now is 56.1 secs Computing kpt #: 301 total cpu time spent up to now is 56.2 secs Computing kpt #: 302 total cpu time spent up to now is 56.3 secs Computing kpt #: 303 total cpu time spent up to now is 56.4 secs Computing kpt #: 304 total cpu time spent up to now is 56.5 secs Computing kpt #: 305 total cpu time spent up to now is 56.6 secs Computing kpt #: 306 total cpu time spent up to now is 56.7 secs Computing kpt #: 307 total cpu time spent up to now is 56.9 secs Computing kpt #: 308 total cpu time spent up to now is 57.0 secs Computing kpt #: 309 total cpu time spent up to now is 57.1 secs Computing kpt #: 310 total cpu time spent up to now is 57.2 secs Computing kpt #: 311 total cpu time spent up to now is 57.3 secs Computing kpt #: 312 total cpu time spent up to now is 57.4 secs Computing kpt #: 313 total cpu time spent up to now is 57.5 secs Computing kpt #: 314 total cpu time spent up to now is 57.7 secs Computing kpt #: 315 total cpu time spent up to now is 57.8 secs Computing kpt #: 316 total cpu time spent up to now is 57.9 secs Computing kpt #: 317 total cpu time spent up to now is 58.0 secs Computing kpt #: 318 total cpu time spent up to now is 58.1 secs Computing kpt #: 319 total cpu time spent up to now is 58.2 secs Computing kpt #: 320 total cpu time spent up to now is 58.3 secs Computing kpt #: 321 total cpu time spent up to now is 58.4 secs Computing kpt #: 322 total cpu time spent up to now is 58.6 secs Computing kpt #: 323 total cpu time spent up to now is 58.7 secs Computing kpt #: 324 total cpu time spent up to now is 58.8 secs Computing kpt #: 325 total cpu time spent up to now is 58.9 secs Computing kpt #: 326 total cpu time spent up to now is 59.0 secs Computing kpt #: 327 total cpu time spent up to now is 59.1 secs Computing kpt #: 328 total cpu time spent up to now is 59.2 secs Computing kpt #: 329 total cpu time spent up to now is 59.3 secs Computing kpt #: 330 total cpu time spent up to now is 59.5 secs Computing kpt #: 331 total cpu time spent up to now is 59.6 secs Computing kpt #: 332 total cpu time spent up to now is 59.7 secs Computing kpt #: 333 total cpu time spent up to now is 59.8 secs Computing kpt #: 334 total cpu time spent up to now is 59.9 secs Computing kpt #: 335 total cpu time spent up to now is 60.0 secs Computing kpt #: 336 total cpu time spent up to now is 60.1 secs Computing kpt #: 337 total cpu time spent up to now is 60.2 secs Computing kpt #: 338 total cpu time spent up to now is 60.3 secs ethr = 4.17E-08, avg # of iterations = 27.6 total cpu time spent up to now is 60.3 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -21.4256 -21.4256 -19.8857 -19.8857 -19.8857 -19.8857 -4.2717 -4.2717 -4.2717 -4.2717 -4.2608 -4.2608 -0.4975 -0.4975 -0.4975 -0.4975 -0.4712 -0.4712 -0.4664 -0.4664 -0.4070 -0.4070 -0.4070 -0.4070 8.0932 8.0932 12.3904 12.3904 17.8469 17.8469 17.8470 17.8474 k = 0.0000 0.0114-0.0000 ( 1863 PWs) bands (ev): -21.4252 -21.4252 -19.8861 -19.8861 -19.8857 -19.8857 -4.2714 -4.2714 -4.2713 -4.2713 -4.2605 -4.2605 -0.4979 -0.4979 -0.4978 -0.4978 -0.4720 -0.4720 -0.4667 -0.4667 -0.4082 -0.4082 -0.4073 -0.4073 8.0959 8.0959 12.3920 12.3920 17.8476 17.8476 17.8478 17.8480 k = 0.0000 0.0227-0.0000 ( 1879 PWs) bands (ev): -21.4240 -21.4240 -19.8873 -19.8873 -19.8856 -19.8856 -4.2704 -4.2704 -4.2701 -4.2701 -4.2594 -4.2594 -0.4992 -0.4992 -0.4988 -0.4988 -0.4745 -0.4745 -0.4678 -0.4678 -0.4120 -0.4120 -0.4083 -0.4083 8.1040 8.1040 12.3969 12.3969 17.8491 17.8493 17.8497 17.8499 k = 0.0000 0.0341-0.0000 ( 1891 PWs) bands (ev): -21.4219 -21.4219 -19.8893 -19.8893 -19.8855 -19.8855 -4.2689 -4.2689 -4.2682 -4.2682 -4.2576 -4.2576 -0.5014 -0.5014 -0.5003 -0.5003 -0.4788 -0.4788 -0.4696 -0.4696 -0.4179 -0.4179 -0.4099 -0.4099 8.1175 8.1175 12.4049 12.4049 17.8516 17.8516 17.8520 17.8520 k = 0.0000 0.0455-0.0000 ( 1891 PWs) bands (ev): -21.4190 -21.4190 -19.8922 -19.8922 -19.8854 -19.8854 -4.2667 -4.2667 -4.2654 -4.2654 -4.2550 -4.2550 -0.5048 -0.5048 -0.5025 -0.5025 -0.4852 -0.4852 -0.4723 -0.4723 -0.4251 -0.4251 -0.4119 -0.4119 8.1363 8.1363 12.4161 12.4161 17.8553 17.8553 17.8558 17.8558 k = 0.0000 0.0568-0.0000 ( 1891 PWs) bands (ev): -21.4152 -21.4152 -19.8958 -19.8958 -19.8852 -19.8852 -4.2639 -4.2639 -4.2619 -4.2619 -4.2517 -4.2517 -0.5100 -0.5100 -0.5054 -0.5054 -0.4941 -0.4941 -0.4759 -0.4759 -0.4329 -0.4329 -0.4142 -0.4142 8.1603 8.1603 12.4304 12.4304 17.8599 17.8599 17.8605 17.8605 k = 0.0000 0.0682-0.0000 ( 1887 PWs) bands (ev): -21.4106 -21.4106 -19.9003 -19.9003 -19.8850 -19.8850 -4.2606 -4.2606 -4.2576 -4.2576 -4.2477 -4.2477 -0.5180 -0.5180 -0.5091 -0.5091 -0.5052 -0.5052 -0.4805 -0.4805 -0.4402 -0.4402 -0.4165 -0.4165 8.1895 8.1895 12.4477 12.4477 17.8480 17.8480 17.8655 17.8655 k = 0.0000 0.0795-0.0000 ( 1887 PWs) bands (ev): -21.4051 -21.4051 -19.9055 -19.9055 -19.8848 -19.8848 -4.2567 -4.2567 -4.2526 -4.2526 -4.2429 -4.2429 -0.5312 -0.5312 -0.5168 -0.5168 -0.5137 -0.5137 -0.4862 -0.4862 -0.4462 -0.4462 -0.4188 -0.4188 8.2237 8.2237 12.4679 12.4679 17.7380 17.7380 17.8720 17.8727 k = 0.0000 0.0909-0.0000 ( 1895 PWs) bands (ev): -21.3989 -21.3989 -19.9115 -19.9115 -19.8845 -19.8845 -4.2523 -4.2523 -4.2469 -4.2469 -4.2373 -4.2373 -0.5510 -0.5510 -0.5277 -0.5277 -0.5193 -0.5193 -0.4927 -0.4927 -0.4508 -0.4508 -0.4210 -0.4210 8.2629 8.2629 12.4908 12.4908 17.6259 17.6259 17.8794 17.8806 k = 0.0000 0.1023-0.0000 ( 1895 PWs) bands (ev): -21.3919 -21.3919 -19.9183 -19.9183 -19.8842 -19.8842 -4.2473 -4.2473 -4.2405 -4.2405 -4.2310 -4.2310 -0.5756 -0.5756 -0.5391 -0.5391 -0.5263 -0.5263 -0.4999 -0.4999 -0.4540 -0.4540 -0.4228 -0.4228 8.3068 8.3068 12.5163 12.5163 17.5126 17.5126 17.8877 17.8879 k = 0.0000 0.1136-0.0000 ( 1895 PWs) bands (ev): -21.3841 -21.3841 -19.9258 -19.9258 -19.8839 -19.8839 -4.2418 -4.2418 -4.2333 -4.2333 -4.2240 -4.2240 -0.6040 -0.6040 -0.5516 -0.5516 -0.5349 -0.5349 -0.5074 -0.5074 -0.4563 -0.4563 -0.4243 -0.4243 8.3555 8.3555 12.5441 12.5441 17.3990 17.3990 17.8968 17.8972 k = 0.0000 0.1250-0.0000 ( 1895 PWs) bands (ev): -21.3755 -21.3755 -19.9341 -19.9341 -19.8835 -19.8835 -4.2357 -4.2357 -4.2255 -4.2255 -4.2162 -4.2162 -0.6355 -0.6355 -0.5653 -0.5653 -0.5453 -0.5453 -0.5149 -0.5149 -0.4579 -0.4579 -0.4254 -0.4254 8.4086 8.4086 12.5741 12.5741 17.2854 17.2854 17.9063 17.9071 k = 0.0000 0.1364-0.0000 ( 1887 PWs) bands (ev): -21.3662 -21.3662 -19.9431 -19.9431 -19.8831 -19.8831 -4.2290 -4.2290 -4.2171 -4.2171 -4.2078 -4.2078 -0.6698 -0.6698 -0.5802 -0.5802 -0.5575 -0.5575 -0.5224 -0.5224 -0.4589 -0.4589 -0.4263 -0.4263 8.4661 8.4661 12.6060 12.6060 17.1725 17.1725 17.9167 17.9176 k = 0.0000 0.1477-0.0000 ( 1887 PWs) bands (ev): -21.3561 -21.3561 -19.9528 -19.9528 -19.8827 -19.8827 -4.2219 -4.2219 -4.2081 -4.2081 -4.1988 -4.1988 -0.7066 -0.7066 -0.5962 -0.5962 -0.5715 -0.5715 -0.5297 -0.5297 -0.4595 -0.4595 -0.4270 -0.4270 8.5278 8.5278 12.6394 12.6394 17.0606 17.0606 17.9278 17.9289 k = 0.0000 0.1591-0.0000 ( 1887 PWs) bands (ev): -21.3454 -21.3454 -19.9632 -19.9632 -19.8823 -19.8823 -4.2141 -4.2141 -4.1985 -4.1985 -4.1891 -4.1891 -0.7456 -0.7456 -0.6133 -0.6133 -0.5869 -0.5869 -0.5371 -0.5371 -0.4599 -0.4599 -0.4274 -0.4274 8.5935 8.5935 12.6741 12.6741 16.9502 16.9502 17.9389 17.9401 k = 0.0000 0.1705-0.0000 ( 1887 PWs) bands (ev): -21.3339 -21.3339 -19.9743 -19.9743 -19.8818 -19.8818 -4.2059 -4.2059 -4.1883 -4.1883 -4.1789 -4.1789 -0.7864 -0.7864 -0.6313 -0.6313 -0.6036 -0.6036 -0.5446 -0.5446 -0.4600 -0.4600 -0.4276 -0.4276 8.6631 8.6631 12.7096 12.7096 16.8418 16.8418 17.9508 17.9508 k = 0.0000 0.1818-0.0000 ( 1883 PWs) bands (ev): -21.3218 -21.3218 -19.9861 -19.9861 -19.8814 -19.8814 -4.1970 -4.1970 -4.1777 -4.1777 -4.1682 -4.1682 -0.8290 -0.8290 -0.6501 -0.6501 -0.6213 -0.6213 -0.5521 -0.5521 -0.4600 -0.4600 -0.4277 -0.4277 8.7363 8.7363 12.7454 12.7454 16.7359 16.7359 17.9629 17.9630 k = 0.0000 0.1932-0.0000 ( 1895 PWs) bands (ev): -21.3090 -21.3090 -19.9984 -19.9984 -19.8809 -19.8809 -4.1877 -4.1877 -4.1666 -4.1666 -4.1570 -4.1570 -0.8730 -0.8730 -0.6697 -0.6697 -0.6400 -0.6400 -0.5598 -0.5598 -0.4598 -0.4598 -0.4277 -0.4277 8.8130 8.8130 12.7811 12.7811 16.6329 16.6329 17.9753 17.9774 k = 0.0000 0.2045-0.0000 ( 1895 PWs) bands (ev): -21.2956 -21.2956 -20.0114 -20.0114 -19.8804 -19.8804 -4.1778 -4.1778 -4.1551 -4.1551 -4.1454 -4.1454 -0.9182 -0.9182 -0.6900 -0.6900 -0.6595 -0.6595 -0.5676 -0.5676 -0.4595 -0.4595 -0.4275 -0.4275 8.8930 8.8930 12.8160 12.8160 16.5335 16.5335 17.9879 17.9880 k = 0.0000 0.2159-0.0000 ( 1895 PWs) bands (ev): -21.2817 -21.2817 -20.0249 -20.0249 -19.8799 -19.8799 -4.1675 -4.1675 -4.1432 -4.1432 -4.1333 -4.1333 -0.9644 -0.9644 -0.7108 -0.7108 -0.6797 -0.6797 -0.5754 -0.5754 -0.4591 -0.4591 -0.4273 -0.4273 8.9761 8.9761 12.8495 12.8495 16.4383 16.4383 18.0006 18.0022 k = 0.0000 0.2273-0.0000 ( 1891 PWs) bands (ev): -21.2672 -21.2672 -20.0390 -20.0390 -19.8794 -19.8794 -4.1566 -4.1566 -4.1310 -4.1310 -4.1210 -4.1210 -1.0114 -1.0114 -0.7321 -0.7321 -0.7004 -0.7004 -0.5833 -0.5833 -0.4587 -0.4587 -0.4270 -0.4270 9.0621 9.0621 12.8808 12.8808 16.3479 16.3479 18.0134 18.0135 k = 0.0000 0.2386-0.0000 ( 1891 PWs) bands (ev): -21.2522 -21.2522 -20.0536 -20.0536 -19.8789 -19.8789 -4.1453 -4.1453 -4.1185 -4.1185 -4.1083 -4.1083 -1.0589 -1.0589 -0.7538 -0.7538 -0.7215 -0.7215 -0.5913 -0.5913 -0.4582 -0.4582 -0.4266 -0.4266 9.1510 9.1510 12.9092 12.9092 16.2631 16.2631 18.0262 18.0262 k = 0.0000 0.2500-0.0000 ( 1891 PWs) bands (ev): -21.2367 -21.2367 -20.0687 -20.0687 -19.8783 -19.8783 -4.1335 -4.1335 -4.1058 -4.1058 -4.0955 -4.0955 -1.1067 -1.1067 -0.7757 -0.7757 -0.7429 -0.7429 -0.5993 -0.5993 -0.4577 -0.4577 -0.4262 -0.4262 9.2424 9.2424 12.9338 12.9338 16.1848 16.1848 18.0387 18.0393 k = 0.0000 0.2614-0.0000 ( 1891 PWs) bands (ev): -21.2209 -21.2209 -20.0841 -20.0841 -19.8778 -19.8778 -4.1213 -4.1213 -4.0930 -4.0930 -4.0825 -4.0825 -1.1547 -1.1547 -0.7977 -0.7977 -0.7645 -0.7645 -0.6072 -0.6072 -0.4571 -0.4571 -0.4257 -0.4257 9.3362 9.3362 12.9536 12.9536 16.1136 16.1136 18.0512 18.0514 k = 0.0000 0.2727-0.0000 ( 1899 PWs) bands (ev): -21.2046 -21.2046 -20.1000 -20.1000 -19.8773 -19.8773 -4.1088 -4.1088 -4.0801 -4.0801 -4.0694 -4.0694 -1.2025 -1.2025 -0.8198 -0.8198 -0.7862 -0.7862 -0.6151 -0.6151 -0.4566 -0.4566 -0.4252 -0.4252 9.4323 9.4323 12.9677 12.9677 16.0503 16.0503 18.0633 18.0634 k = 0.0000 0.2841-0.0000 ( 1907 PWs) bands (ev): -21.1881 -21.1881 -20.1162 -20.1162 -19.8768 -19.8768 -4.0960 -4.0960 -4.0672 -4.0672 -4.0563 -4.0563 -1.2500 -1.2500 -0.8418 -0.8418 -0.8078 -0.8078 -0.6229 -0.6229 -0.4560 -0.4560 -0.4247 -0.4247 9.5305 9.5305 12.9753 12.9753 15.9958 15.9958 18.0751 18.0752 k = 0.0000 0.2955-0.0000 ( 1907 PWs) bands (ev): -21.1713 -21.1713 -20.1326 -20.1326 -19.8763 -19.8763 -4.0829 -4.0829 -4.0543 -4.0543 -4.0432 -4.0432 -1.2970 -1.2970 -0.8637 -0.8637 -0.8292 -0.8292 -0.6305 -0.6305 -0.4554 -0.4554 -0.4242 -0.4242 9.6306 9.6306 12.9756 12.9756 15.9507 15.9507 18.0866 18.0867 k = 0.0000 0.3068-0.0000 ( 1907 PWs) bands (ev): -21.1542 -21.1542 -20.1492 -20.1492 -19.8758 -19.8758 -4.0696 -4.0696 -4.0416 -4.0416 -4.0303 -4.0303 -1.3431 -1.3431 -0.8852 -0.8852 -0.8504 -0.8504 -0.6379 -0.6379 -0.4548 -0.4548 -0.4236 -0.4236 9.7325 9.7325 12.9677 12.9677 15.9154 15.9154 18.0977 18.0977 k = 0.0000 0.3182-0.0000 ( 1907 PWs) bands (ev): -21.1371 -21.1371 -20.1660 -20.1660 -19.8753 -19.8753 -4.0563 -4.0563 -4.0290 -4.0290 -4.0175 -4.0175 -1.3883 -1.3883 -0.9062 -0.9062 -0.8711 -0.8711 -0.6452 -0.6452 -0.4542 -0.4542 -0.4231 -0.4231 9.8359 9.8359 12.9512 12.9512 15.8904 15.8904 18.1083 18.1085 k = 0.0000 0.3295-0.0000 ( 1915 PWs) bands (ev): -21.1199 -21.1199 -20.1828 -20.1828 -19.8748 -19.8748 -4.0429 -4.0429 -4.0167 -4.0167 -4.0050 -4.0050 -1.4323 -1.4323 -0.9268 -0.9268 -0.8914 -0.8914 -0.6522 -0.6522 -0.4536 -0.4536 -0.4226 -0.4226 9.9407 9.9407 12.9258 12.9258 15.8755 15.8755 18.1183 18.1184 k = 0.0000 0.3409-0.0000 ( 1900 PWs) bands (ev): -21.1028 -21.1028 -20.1996 -20.1996 -19.8744 -19.8744 -4.0294 -4.0294 -4.0047 -4.0047 -3.9928 -3.9928 -1.4748 -1.4748 -0.9467 -0.9467 -0.9109 -0.9109 -0.6588 -0.6588 -0.4531 -0.4531 -0.4220 -0.4220 10.0466 10.0466 12.8915 12.8915 15.8706 15.8706 18.1279 18.1279 k = 0.0000 0.3523-0.0000 ( 1900 PWs) bands (ev): -21.0858 -21.0858 -20.2162 -20.2162 -19.8739 -19.8739 -4.0163 -4.0163 -3.9932 -3.9932 -3.9810 -3.9810 -1.5157 -1.5157 -0.9658 -0.9658 -0.9297 -0.9297 -0.6652 -0.6652 -0.4525 -0.4525 -0.4215 -0.4215 10.1536 10.1536 12.8484 12.8484 15.8751 15.8751 18.1369 18.1369 k = 0.0000 0.3636-0.0000 ( 1900 PWs) bands (ev): -21.0691 -21.0691 -20.2326 -20.2326 -19.8735 -19.8735 -4.0033 -4.0033 -3.9821 -3.9821 -3.9697 -3.9697 -1.5547 -1.5547 -0.9840 -0.9840 -0.9477 -0.9477 -0.6713 -0.6713 -0.4520 -0.4520 -0.4210 -0.4210 10.2614 10.2614 12.7970 12.7970 15.8882 15.8882 18.1452 18.1453 k = 0.0000 0.3750-0.0000 ( 1900 PWs) bands (ev): -21.0527 -21.0527 -20.2487 -20.2487 -19.8731 -19.8731 -3.9908 -3.9908 -3.9715 -3.9715 -3.9590 -3.9590 -1.5916 -1.5916 -1.0013 -1.0013 -0.9647 -0.9647 -0.6769 -0.6769 -0.4515 -0.4515 -0.4206 -0.4206 10.3697 10.3697 12.7378 12.7378 15.9088 15.9088 18.1530 18.1530 k = 0.0000 0.3864-0.0000 ( 1908 PWs) bands (ev): -21.0369 -21.0369 -20.2643 -20.2643 -19.8728 -19.8728 -3.9788 -3.9788 -3.9616 -3.9616 -3.9489 -3.9489 -1.6262 -1.6262 -1.0175 -1.0175 -0.9806 -0.9806 -0.6822 -0.6822 -0.4511 -0.4511 -0.4202 -0.4202 10.4782 10.4782 12.6718 12.6718 15.9358 15.9358 18.1601 18.1601 k = 0.0000 0.3977-0.0000 ( 1908 PWs) bands (ev): -21.0217 -21.0217 -20.2793 -20.2793 -19.8725 -19.8725 -3.9673 -3.9673 -3.9524 -3.9524 -3.9395 -3.9395 -1.6583 -1.6583 -1.0324 -1.0324 -0.9954 -0.9954 -0.6871 -0.6871 -0.4506 -0.4506 -0.4198 -0.4198 10.5867 10.5867 12.5996 12.5996 15.9676 15.9676 18.1665 18.1665 k = 0.0000 0.4091-0.0000 ( 1904 PWs) bands (ev): -21.0073 -21.0073 -20.2934 -20.2934 -19.8722 -19.8722 -3.9566 -3.9566 -3.9440 -3.9440 -3.9309 -3.9309 -1.6877 -1.6877 -1.0461 -1.0461 -1.0088 -1.0088 -0.6915 -0.6915 -0.4502 -0.4502 -0.4194 -0.4194 10.6947 10.6947 12.5224 12.5224 16.0027 16.0027 18.1722 18.1723 k = 0.0000 0.4205-0.0000 ( 1896 PWs) bands (ev): -20.9940 -20.9940 -20.3065 -20.3065 -19.8719 -19.8719 -3.9468 -3.9468 -3.9363 -3.9363 -3.9231 -3.9231 -1.7141 -1.7141 -1.0584 -1.0584 -1.0209 -1.0209 -0.6955 -0.6955 -0.4499 -0.4499 -0.4191 -0.4191 10.8016 10.8016 12.4412 12.4412 16.0396 16.0396 18.1773 18.1774 k = 0.0000 0.4318-0.0000 ( 1896 PWs) bands (ev): -20.9818 -20.9818 -20.3185 -20.3185 -19.8716 -19.8716 -3.9380 -3.9380 -3.9296 -3.9296 -3.9163 -3.9163 -1.7375 -1.7375 -1.0692 -1.0692 -1.0316 -1.0316 -0.6989 -0.6989 -0.4496 -0.4496 -0.4188 -0.4188 10.9066 10.9066 12.3575 12.3575 16.0765 16.0765 18.1818 18.1818 k = 0.0000 0.4432-0.0000 ( 1896 PWs) bands (ev): -20.9711 -20.9711 -20.3291 -20.3291 -19.8714 -19.8714 -3.9304 -3.9304 -3.9238 -3.9238 -3.9104 -3.9104 -1.7576 -1.7576 -1.0785 -1.0785 -1.0407 -1.0407 -0.7019 -0.7019 -0.4493 -0.4493 -0.4185 -0.4185 11.0085 11.0085 12.2727 12.2727 16.1116 16.1116 18.1855 18.1855 k = 0.0000 0.4545-0.0000 ( 1896 PWs) bands (ev): -20.9619 -20.9619 -20.3381 -20.3381 -19.8712 -19.8712 -3.9239 -3.9239 -3.9190 -3.9190 -3.9056 -3.9056 -1.7743 -1.7743 -1.0862 -1.0862 -1.0483 -1.0483 -0.7043 -0.7043 -0.4491 -0.4491 -0.4183 -0.4183 11.1054 11.1054 12.1893 12.1893 16.1432 16.1432 18.1885 18.1886 k = 0.0000 0.4659-0.0000 ( 1896 PWs) bands (ev): -20.9546 -20.9546 -20.3454 -20.3454 -19.8711 -19.8711 -3.9188 -3.9188 -3.9152 -3.9152 -3.9017 -3.9017 -1.7874 -1.7874 -1.0922 -1.0922 -1.0542 -1.0542 -0.7062 -0.7062 -0.4489 -0.4489 -0.4181 -0.4181 11.1942 11.1942 12.1107 12.1107 16.1699 16.1699 18.1910 18.1910 k = 0.0000 0.4773-0.0000 ( 1888 PWs) bands (ev): -20.9492 -20.9492 -20.3507 -20.3507 -19.8710 -19.8710 -3.9150 -3.9150 -3.9125 -3.9125 -3.8990 -3.8990 -1.7968 -1.7968 -1.0966 -1.0966 -1.0585 -1.0585 -0.7075 -0.7075 -0.4488 -0.4488 -0.4180 -0.4180 11.2694 11.2694 12.0426 12.0426 16.1900 16.1900 18.1927 18.1927 k = 0.0000 0.4886-0.0000 ( 1888 PWs) bands (ev): -20.9459 -20.9459 -20.3540 -20.3540 -19.8709 -19.8709 -3.9128 -3.9128 -3.9108 -3.9108 -3.8973 -3.8973 -1.8025 -1.8025 -1.0992 -1.0992 -1.0611 -1.0611 -0.7083 -0.7083 -0.4487 -0.4487 -0.4180 -0.4180 11.3222 11.3222 11.9940 11.9940 16.2026 16.2026 18.1937 18.1937 k = 0.0000 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.9448 -20.9448 -20.3551 -20.3551 -19.8709 -19.8709 -3.9120 -3.9120 -3.9103 -3.9103 -3.8967 -3.8967 -1.8044 -1.8044 -1.1001 -1.1001 -1.0620 -1.0620 -0.7086 -0.7086 -0.4487 -0.4487 -0.4179 -0.4179 11.3416 11.3416 11.9759 11.9759 16.2069 16.2069 18.1941 18.1941 k = 0.0000 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.9448 -20.9448 -20.3551 -20.3551 -19.8709 -19.8709 -3.9120 -3.9120 -3.9103 -3.9103 -3.8967 -3.8967 -1.8044 -1.8044 -1.1001 -1.1001 -1.0620 -1.0620 -0.7086 -0.7086 -0.4487 -0.4487 -0.4179 -0.4179 11.3416 11.3416 11.9759 11.9759 16.2069 16.2069 18.1941 18.1941 k = 0.0114 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.9444 -20.9444 -20.3550 -20.3550 -19.8712 -19.8712 -3.9622 -3.9622 -3.9033 -3.9033 -3.8530 -3.8530 -1.8063 -1.8063 -1.1010 -1.1010 -1.0632 -1.0632 -0.7045 -0.7045 -0.4495 -0.4495 -0.4187 -0.4187 11.3434 11.3434 11.9769 11.9769 16.2079 16.2079 18.1779 18.1779 k = 0.0227 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.9433 -20.9433 -20.3549 -20.3549 -19.8721 -19.8721 -4.0157 -4.0157 -3.9020 -3.9020 -3.7992 -3.7992 -1.8117 -1.8117 -1.1042 -1.1042 -1.0662 -1.0662 -0.6927 -0.6927 -0.4517 -0.4517 -0.4209 -0.4209 11.3489 11.3489 11.9798 11.9798 16.2107 16.2107 18.1228 18.1228 k = 0.0341 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.9414 -20.9414 -20.3548 -20.3548 -19.8735 -19.8735 -4.0692 -4.0692 -3.8999 -3.8999 -3.7451 -3.7451 -1.8207 -1.8207 -1.1101 -1.1101 -1.0697 -1.0697 -0.6741 -0.6741 -0.4554 -0.4554 -0.4247 -0.4247 11.3580 11.3580 11.9847 11.9847 16.2154 16.2154 18.0419 18.0419 k = 0.0455 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.9387 -20.9387 -20.3545 -20.3545 -19.8756 -19.8756 -4.1223 -4.1223 -3.8971 -3.8971 -3.6910 -3.6910 -1.8332 -1.8332 -1.1186 -1.1186 -1.0726 -1.0726 -0.6500 -0.6500 -0.4606 -0.4606 -0.4299 -0.4299 11.3707 11.3707 11.9914 11.9914 16.2217 16.2217 17.9451 17.9451 k = 0.0568 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.9354 -20.9354 -20.3542 -20.3542 -19.8782 -19.8782 -4.1751 -4.1751 -3.8936 -3.8936 -3.6369 -3.6369 -1.8490 -1.8490 -1.1290 -1.1290 -1.0744 -1.0744 -0.6216 -0.6216 -0.4672 -0.4672 -0.4365 -0.4365 11.3870 11.3870 12.0002 12.0002 16.2296 16.2296 17.8387 17.8387 k = 0.0682 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.9313 -20.9313 -20.3538 -20.3538 -19.8814 -19.8814 -4.2275 -4.2275 -3.8892 -3.8892 -3.5830 -3.5830 -1.8678 -1.8678 -1.1404 -1.1404 -1.0754 -1.0754 -0.5899 -0.5899 -0.4753 -0.4753 -0.4445 -0.4445 11.4069 11.4069 12.0108 12.0108 16.2388 16.2388 17.7265 17.7265 k = 0.0795 0.5000-0.0000 ( 1886 PWs) bands (ev): -20.9264 -20.9264 -20.3534 -20.3534 -19.8852 -19.8852 -4.2795 -4.2795 -3.8841 -3.8841 -3.5292 -3.5292 -1.8896 -1.8896 -1.1520 -1.1520 -1.0758 -1.0758 -0.5559 -0.5559 -0.4848 -0.4848 -0.4538 -0.4538 11.4303 11.4303 12.0234 12.0234 16.2490 16.2490 17.6108 17.6108 k = 0.0909 0.5000-0.0000 ( 1886 PWs) bands (ev): -20.9208 -20.9208 -20.3529 -20.3529 -19.8896 -19.8896 -4.3309 -4.3309 -3.8782 -3.8782 -3.4756 -3.4756 -1.9139 -1.9139 -1.1631 -1.1631 -1.0757 -1.0757 -0.5206 -0.5206 -0.4956 -0.4956 -0.4638 -0.4638 11.4571 11.4571 12.0378 12.0378 16.2599 16.2599 17.4931 17.4931 k = 0.1023 0.5000-0.0000 ( 1886 PWs) bands (ev): -20.9146 -20.9146 -20.3523 -20.3523 -19.8945 -19.8945 -4.3817 -4.3817 -3.8716 -3.8716 -3.4222 -3.4222 -1.9406 -1.9406 -1.1735 -1.1735 -1.0754 -1.0754 -0.5084 -0.5084 -0.4894 -0.4894 -0.4692 -0.4692 11.4875 11.4875 12.0542 12.0542 16.2710 16.2710 17.3742 17.3742 k = 0.1136 0.5000-0.0000 ( 1894 PWs) bands (ev): -20.9076 -20.9076 -20.3517 -20.3517 -19.9000 -19.9000 -4.4319 -4.4319 -3.8644 -3.8644 -3.3692 -3.3692 -1.9693 -1.9693 -1.1829 -1.1829 -1.0750 -1.0750 -0.5218 -0.5218 -0.4931 -0.4931 -0.4405 -0.4405 11.5212 11.5212 12.0725 12.0725 16.2818 16.2818 17.2549 17.2549 k = 0.1250 0.5000-0.0000 ( 1898 PWs) bands (ev): -20.8999 -20.8999 -20.3511 -20.3511 -19.9061 -19.9061 -4.4814 -4.4814 -3.8564 -3.8564 -3.3165 -3.3165 -1.9998 -1.9998 -1.1913 -1.1913 -1.0743 -1.0743 -0.5368 -0.5368 -0.5067 -0.5067 -0.4024 -0.4024 11.5583 11.5583 12.0926 12.0926 16.2919 16.2919 17.1355 17.1355 k = 0.1364 0.5000-0.0000 ( 1890 PWs) bands (ev): -20.8916 -20.8916 -20.3503 -20.3503 -19.9127 -19.9127 -4.5301 -4.5301 -3.8478 -3.8478 -3.2642 -3.2642 -2.0315 -2.0315 -1.1986 -1.1986 -1.0735 -1.0735 -0.5529 -0.5529 -0.5219 -0.5219 -0.3633 -0.3633 11.5986 11.5986 12.1146 12.1146 16.3005 16.3005 17.0165 17.0165 k = 0.1477 0.5000-0.0000 ( 1890 PWs) bands (ev): -20.8825 -20.8825 -20.3496 -20.3496 -19.9199 -19.9199 -4.5780 -4.5780 -3.8386 -3.8386 -3.2123 -3.2123 -2.0645 -2.0645 -1.2050 -1.2050 -1.0726 -1.0726 -0.5703 -0.5703 -0.5384 -0.5384 -0.3239 -0.3239 11.6422 11.6422 12.1384 12.1384 16.3070 16.3070 16.8980 16.8980 k = 0.1591 0.5000-0.0000 ( 1890 PWs) bands (ev): -20.8729 -20.8729 -20.3488 -20.3488 -19.9277 -19.9277 -4.6250 -4.6250 -3.8287 -3.8287 -3.1609 -3.1609 -2.0982 -2.0982 -1.2106 -1.2106 -1.0716 -1.0716 -0.5889 -0.5889 -0.5559 -0.5559 -0.2846 -0.2846 11.6890 11.6890 12.1641 12.1641 16.3106 16.3106 16.7802 16.7802 k = 0.1705 0.5000-0.0000 ( 1890 PWs) bands (ev): -20.8625 -20.8625 -20.3479 -20.3479 -19.9360 -19.9360 -4.6712 -4.6712 -3.8183 -3.8183 -3.1100 -3.1100 -2.1325 -2.1325 -1.2153 -1.2153 -1.0705 -1.0705 -0.6085 -0.6085 -0.5742 -0.5742 -0.2454 -0.2454 11.7388 11.7388 12.1916 12.1916 16.3104 16.3104 16.6633 16.6633 k = 0.1818 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.8516 -20.8516 -20.3471 -20.3471 -19.9448 -19.9448 -4.7163 -4.7163 -3.8074 -3.8074 -3.0597 -3.0597 -2.1672 -2.1672 -1.2193 -1.2193 -1.0693 -1.0693 -0.6292 -0.6292 -0.5933 -0.5933 -0.2067 -0.2067 11.7916 11.7916 12.2209 12.2209 16.3058 16.3058 16.5474 16.5474 k = 0.1932 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.8400 -20.8400 -20.3461 -20.3461 -19.9542 -19.9542 -4.7604 -4.7604 -3.7959 -3.7959 -3.0099 -3.0099 -2.2020 -2.2020 -1.2226 -1.2226 -1.0681 -1.0681 -0.6509 -0.6509 -0.6131 -0.6131 -0.1684 -0.1684 11.8474 11.8474 12.2520 12.2520 16.2958 16.2958 16.4327 16.4327 k = 0.2045 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.8279 -20.8279 -20.3452 -20.3452 -19.9641 -19.9641 -4.8034 -4.8034 -3.7841 -3.7841 -2.9608 -2.9608 -2.2368 -2.2368 -1.2253 -1.2253 -1.0669 -1.0669 -0.6735 -0.6735 -0.6335 -0.6335 -0.1309 -0.1309 11.9061 11.9061 12.2848 12.2848 16.2798 16.2798 16.3191 16.3191 k = 0.2159 0.5000-0.0000 ( 1890 PWs) bands (ev): -20.8152 -20.8152 -20.3443 -20.3443 -19.9745 -19.9745 -4.8452 -4.8452 -3.7719 -3.7719 -2.9123 -2.9123 -2.2712 -2.2712 -1.2276 -1.2276 -1.0656 -1.0656 -0.6969 -0.6969 -0.6545 -0.6545 -0.0940 -0.0940 11.9675 11.9675 12.3193 12.3193 16.2065 16.2065 16.2575 16.2575 k = 0.2273 0.5000-0.0000 ( 1890 PWs) bands (ev): -20.8019 -20.8019 -20.3433 -20.3433 -19.9854 -19.9854 -4.8859 -4.8859 -3.7593 -3.7593 -2.8646 -2.8646 -2.3053 -2.3053 -1.2294 -1.2294 -1.0643 -1.0643 -0.7211 -0.7211 -0.6758 -0.6758 -0.0580 -0.0580 12.0317 12.0317 12.3556 12.3556 16.0955 16.0955 16.2280 16.2280 k = 0.2386 0.5000-0.0000 ( 1894 PWs) bands (ev): -20.7882 -20.7882 -20.3423 -20.3423 -19.9969 -19.9969 -4.9253 -4.9253 -3.7464 -3.7464 -2.8176 -2.8176 -2.3389 -2.3389 -1.2308 -1.2308 -1.0630 -1.0630 -0.7460 -0.7460 -0.6974 -0.6974 -0.0230 -0.0230 12.0985 12.0985 12.3936 12.3936 15.9857 15.9857 16.1913 16.1913 k = 0.2500 0.5000-0.0000 ( 1914 PWs) bands (ev): -20.7739 -20.7739 -20.3414 -20.3414 -20.0088 -20.0088 -4.9635 -4.9635 -3.7334 -3.7334 -2.7714 -2.7714 -2.3718 -2.3718 -1.2319 -1.2319 -1.0617 -1.0617 -0.7716 -0.7716 -0.7193 -0.7193 0.0110 0.0110 12.1678 12.1678 12.4332 12.4332 15.8774 15.8774 16.1473 16.1473 k = 0.2614 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.7591 -20.7591 -20.3404 -20.3404 -20.0212 -20.0212 -5.0002 -5.0002 -3.7201 -3.7201 -2.7260 -2.7260 -2.4037 -2.4037 -1.2327 -1.2327 -1.0603 -1.0603 -0.7975 -0.7975 -0.7412 -0.7412 0.0440 0.0440 12.2396 12.2396 12.4744 12.4744 15.7705 15.7705 16.0964 16.0964 k = 0.2727 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.7439 -20.7439 -20.3394 -20.3394 -20.0341 -20.0341 -5.0356 -5.0356 -3.7067 -3.7067 -2.6816 -2.6816 -2.4348 -2.4348 -1.2333 -1.2333 -1.0590 -1.0590 -0.8239 -0.8239 -0.7632 -0.7632 0.0758 0.0758 12.3137 12.3137 12.5172 12.5172 15.6650 15.6650 16.0386 16.0386 k = 0.2841 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.7283 -20.7283 -20.3384 -20.3384 -20.0474 -20.0474 -5.0695 -5.0695 -3.6933 -3.6933 -2.6383 -2.6383 -2.4646 -2.4646 -1.2336 -1.2336 -1.0576 -1.0576 -0.8506 -0.8506 -0.7851 -0.7851 0.1064 0.1064 12.3902 12.3902 12.5616 12.5616 15.5611 15.5611 15.9744 15.9744 k = 0.2955 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.7122 -20.7122 -20.3375 -20.3375 -20.0612 -20.0612 -5.1020 -5.1020 -3.6799 -3.6799 -2.5965 -2.5965 -2.4929 -2.4929 -1.2338 -1.2338 -1.0563 -1.0563 -0.8776 -0.8776 -0.8068 -0.8068 0.1357 0.1357 12.4688 12.4688 12.6075 12.6075 15.4588 15.4588 15.9045 15.9045 k = 0.3068 0.5000-0.0000 ( 1892 PWs) bands (ev): -20.6958 -20.6958 -20.3365 -20.3365 -20.0753 -20.0753 -5.1330 -5.1330 -3.6666 -3.6666 -2.5590 -2.5590 -2.5167 -2.5167 -1.2338 -1.2338 -1.0550 -1.0550 -0.9046 -0.9046 -0.8282 -0.8282 0.1638 0.1638 12.5496 12.5496 12.6549 12.6549 15.3581 15.3581 15.8292 15.8292 k = 0.3182 0.5000-0.0000 ( 1896 PWs) bands (ev): -20.6790 -20.6790 -20.3356 -20.3356 -20.0900 -20.0900 -5.1624 -5.1624 -3.6534 -3.6534 -2.5554 -2.5554 -2.5064 -2.5064 -1.2338 -1.2338 -1.0538 -1.0538 -0.9316 -0.9316 -0.8491 -0.8491 0.1904 0.1904 12.6324 12.6324 12.7037 12.7037 15.2590 15.2590 15.7491 15.7491 k = 0.3295 0.5000-0.0000 ( 1896 PWs) bands (ev): -20.6620 -20.6620 -20.3347 -20.3347 -20.1049 -20.1049 -5.1903 -5.1903 -3.6406 -3.6406 -2.5777 -2.5777 -2.4701 -2.4701 -1.2336 -1.2336 -1.0526 -1.0526 -0.9585 -0.9585 -0.8695 -0.8695 0.2156 0.2156 12.7170 12.7170 12.7540 12.7540 15.1617 15.1617 15.6648 15.6648 k = 0.3409 0.5000-0.0000 ( 1896 PWs) bands (ev): -20.6446 -20.6446 -20.3339 -20.3339 -20.1203 -20.1203 -5.2165 -5.2165 -3.6280 -3.6280 -2.6010 -2.6010 -2.4327 -2.4327 -1.2334 -1.2334 -1.0515 -1.0515 -0.9851 -0.9851 -0.8893 -0.8893 0.2394 0.2394 12.8011 12.8011 12.8079 12.8079 15.0662 15.0662 15.5769 15.5769 k = 0.3523 0.5000-0.0000 ( 1896 PWs) bands (ev): -20.6270 -20.6270 -20.3331 -20.3331 -20.1360 -20.1360 -5.2410 -5.2410 -3.6159 -3.6159 -2.6233 -2.6233 -2.3962 -2.3962 -1.2332 -1.2332 -1.0505 -1.0505 -1.0113 -1.0113 -0.9083 -0.9083 0.2617 0.2617 12.8573 12.8573 12.8928 12.8928 14.9726 14.9726 15.4858 15.4858 k = 0.3636 0.5000-0.0000 ( 1900 PWs) bands (ev): -20.6091 -20.6091 -20.3323 -20.3323 -20.1520 -20.1520 -5.2639 -5.2639 -3.6042 -3.6042 -2.6443 -2.6443 -2.3610 -2.3610 -1.2330 -1.2330 -1.0500 -1.0500 -1.0364 -1.0364 -0.9265 -0.9265 0.2824 0.2824 12.9111 12.9111 12.9827 12.9827 14.8810 14.8810 15.3919 15.3919 k = 0.3750 0.5000-0.0000 ( 1896 PWs) bands (ev): -20.5911 -20.5911 -20.3316 -20.3316 -20.1683 -20.1683 -5.2850 -5.2850 -3.5931 -3.5931 -2.6638 -2.6638 -2.3273 -2.3273 -1.2328 -1.2328 -1.0630 -1.0630 -1.0473 -1.0473 -0.9437 -0.9437 0.3017 0.3017 12.9657 12.9657 13.0744 13.0744 14.7915 14.7915 15.2958 15.2958 k = 0.3864 0.5000-0.0000 ( 1900 PWs) bands (ev): -20.5729 -20.5729 -20.3309 -20.3309 -20.1849 -20.1849 -5.3044 -5.3044 -3.5827 -3.5827 -2.6818 -2.6818 -2.2954 -2.2954 -1.2327 -1.2327 -1.0864 -1.0864 -1.0469 -1.0469 -0.9598 -0.9598 0.3193 0.3193 13.0210 13.0210 13.1677 13.1677 14.7043 14.7043 15.1976 15.1976 k = 0.3977 0.5000-0.0000 ( 1902 PWs) bands (ev): -20.5547 -20.5547 -20.3303 -20.3303 -20.2016 -20.2016 -5.3220 -5.3220 -3.5730 -3.5730 -2.6983 -2.6983 -2.2653 -2.2653 -1.2327 -1.2327 -1.1090 -1.1090 -1.0461 -1.0461 -0.9747 -0.9747 0.3353 0.3353 13.0767 13.0767 13.2623 13.2623 14.6198 14.6198 15.0979 15.0979 k = 0.4091 0.5000-0.0000 ( 1906 PWs) bands (ev): -20.5365 -20.5365 -20.3297 -20.3297 -20.2185 -20.2185 -5.3379 -5.3379 -3.5641 -3.5641 -2.7131 -2.7131 -2.2374 -2.2374 -1.2329 -1.2329 -1.1302 -1.1302 -1.0454 -1.0454 -0.9884 -0.9884 0.3497 0.3497 13.1326 13.1326 13.3583 13.3583 14.5382 14.5382 14.9968 14.9968 k = 0.4205 0.5000-0.0000 ( 1910 PWs) bands (ev): -20.5183 -20.5183 -20.3292 -20.3292 -20.2355 -20.2355 -5.3519 -5.3519 -3.5560 -3.5560 -2.7262 -2.7262 -2.2119 -2.2119 -1.2334 -1.2334 -1.1496 -1.1496 -1.0447 -1.0447 -1.0007 -1.0007 0.3624 0.3624 13.1881 13.1881 13.4555 13.4555 14.4599 14.4599 14.8947 14.8947 k = 0.4318 0.5000-0.0000 ( 1906 PWs) bands (ev): -20.5003 -20.5003 -20.3288 -20.3288 -20.2524 -20.2524 -5.3641 -5.3641 -3.5489 -3.5489 -2.7376 -2.7376 -2.1889 -2.1889 -1.2343 -1.2343 -1.1668 -1.1668 -1.0441 -1.0441 -1.0115 -1.0115 0.3735 0.3735 13.2426 13.2426 13.5539 13.5539 14.3858 14.3858 14.7919 14.7919 k = 0.4432 0.5000-0.0000 ( 1902 PWs) bands (ev): -20.4827 -20.4827 -20.3284 -20.3284 -20.2692 -20.2692 -5.3744 -5.3744 -3.5427 -3.5427 -2.7473 -2.7473 -2.1689 -2.1689 -1.2357 -1.2357 -1.1813 -1.1813 -1.0436 -1.0436 -1.0208 -1.0208 0.3830 0.3830 13.2950 13.2950 13.6532 13.6532 14.3168 14.3168 14.6886 14.6886 k = 0.4545 0.5000-0.0000 ( 1910 PWs) bands (ev): -20.4657 -20.4657 -20.3281 -20.3281 -20.2854 -20.2854 -5.3829 -5.3829 -3.5376 -3.5376 -2.7553 -2.7553 -2.1520 -2.1520 -1.2378 -1.2378 -1.1927 -1.1927 -1.0432 -1.0432 -1.0285 -1.0285 0.3907 0.3907 13.3439 13.3439 13.7533 13.7533 14.2543 14.2543 14.5851 14.5851 k = 0.4659 0.5000-0.0000 ( 1910 PWs) bands (ev): -20.4499 -20.4499 -20.3279 -20.3279 -20.3007 -20.3007 -5.3895 -5.3895 -3.5336 -3.5336 -2.7616 -2.7616 -2.1385 -2.1385 -1.2406 -1.2406 -1.2008 -1.2008 -1.0429 -1.0429 -1.0345 -1.0345 0.3967 0.3967 13.3872 13.3872 13.8539 13.8539 14.2005 14.2005 14.4817 14.4817 k = 0.4773 0.5000-0.0000 ( 1922 PWs) bands (ev): -20.4361 -20.4361 -20.3277 -20.3277 -20.3141 -20.3141 -5.3942 -5.3942 -3.5307 -3.5307 -2.7660 -2.7660 -2.1287 -2.1287 -1.2435 -1.2435 -1.2059 -1.2059 -1.0427 -1.0427 -1.0389 -1.0389 0.4009 0.4009 13.4220 13.4220 13.9544 13.9544 14.1582 14.1582 14.3790 14.3790 k = 0.4886 0.5000-0.0000 ( 1924 PWs) bands (ev): -20.4261 -20.4261 -20.3277 -20.3277 -20.3237 -20.3237 -5.3971 -5.3971 -3.5290 -3.5290 -2.7687 -2.7687 -2.1227 -2.1227 -1.2457 -1.2457 -1.2085 -1.2085 -1.0426 -1.0426 -1.0414 -1.0414 0.4035 0.4035 13.4450 13.4450 14.0520 14.0520 14.1314 14.1314 14.2794 14.2794 k = 0.5000 0.5000-0.0000 ( 1924 PWs) bands (ev): -20.4223 -20.4223 -20.3283 -20.3283 -20.3268 -20.3268 -5.3980 -5.3980 -3.5284 -3.5284 -2.7696 -2.7696 -2.1207 -2.1207 -1.2465 -1.2465 -1.2093 -1.2093 -1.0428 -1.0428 -1.0420 -1.0420 0.4044 0.4044 13.4531 13.4531 14.1096 14.1096 14.1321 14.1321 14.2110 14.2110 k = 0.5000 0.5000-0.0000 ( 1924 PWs) bands (ev): -20.4223 -20.4223 -20.3283 -20.3283 -20.3268 -20.3268 -5.3980 -5.3980 -3.5284 -3.5284 -2.7696 -2.7696 -2.1207 -2.1207 -1.2465 -1.2465 -1.2093 -1.2093 -1.0428 -1.0428 -1.0420 -1.0420 0.4044 0.4044 13.4531 13.4531 14.1096 14.1096 14.1321 14.1321 14.2110 14.2110 k = 0.4919 0.4919-0.0000 ( 1924 PWs) bands (ev): -20.4261 -20.4261 -20.3275 -20.3275 -20.3240 -20.3240 -5.3971 -5.3971 -3.5290 -3.5290 -2.7687 -2.7687 -2.1227 -2.1227 -1.2457 -1.2457 -1.2085 -1.2085 -1.0424 -1.0424 -1.0416 -1.0416 0.4035 0.4035 13.4448 13.4448 14.0574 14.0574 14.1240 14.1240 14.2817 14.2817 k = 0.4839 0.4839-0.0000 ( 1924 PWs) bands (ev): -20.4363 -20.4363 -20.3265 -20.3265 -20.3150 -20.3150 -5.3942 -5.3942 -3.5308 -3.5308 -2.7660 -2.7660 -2.1287 -2.1287 -1.2433 -1.2433 -1.2061 -1.2061 -1.0413 -1.0413 -1.0402 -1.0402 0.4009 0.4009 13.4189 13.4189 13.9769 13.9769 14.1293 14.1293 14.3885 14.3885 k = 0.4758 0.4758-0.0000 ( 1910 PWs) bands (ev): -20.4506 -20.4506 -20.3252 -20.3252 -20.3027 -20.3027 -5.3894 -5.3894 -3.5337 -3.5337 -2.7615 -2.7615 -2.1387 -2.1387 -1.2394 -1.2394 -1.2018 -1.2018 -1.0395 -1.0395 -1.0378 -1.0378 0.3966 0.3966 13.3738 13.3738 13.9083 13.9083 14.1394 14.1394 14.5018 14.5018 k = 0.4677 0.4677-0.0000 ( 1900 PWs) bands (ev): -20.4672 -20.4672 -20.3233 -20.3233 -20.2887 -20.2887 -5.3828 -5.3828 -3.5377 -3.5377 -2.7551 -2.7551 -2.1524 -2.1524 -1.2343 -1.2343 -1.1957 -1.1957 -1.0371 -1.0371 -1.0344 -1.0344 0.3907 0.3907 13.3089 13.3089 13.8559 13.8559 14.1535 14.1535 14.6182 14.6182 k = 0.4597 0.4597-0.0000 ( 1908 PWs) bands (ev): -20.4854 -20.4854 -20.3209 -20.3209 -20.2740 -20.2740 -5.3744 -5.3744 -3.5429 -3.5429 -2.7470 -2.7470 -2.1697 -2.1697 -1.2284 -1.2284 -1.1877 -1.1877 -1.0341 -1.0341 -1.0300 -1.0300 0.3830 0.3830 13.2266 13.2266 13.8188 13.8188 14.1717 14.1717 14.7363 14.7363 k = 0.4516 0.4516-0.0000 ( 1908 PWs) bands (ev): -20.5046 -20.5046 -20.3180 -20.3180 -20.2590 -20.2590 -5.3641 -5.3641 -3.5493 -3.5493 -2.7371 -2.7371 -2.1904 -2.1904 -1.2218 -1.2218 -1.1778 -1.1778 -1.0304 -1.0304 -1.0246 -1.0246 0.3738 0.3738 13.1308 13.1308 13.7938 13.7938 14.1937 14.1937 14.8553 14.8553 k = 0.4435 0.4435-0.0000 ( 1904 PWs) bands (ev): -20.5245 -20.5245 -20.3146 -20.3146 -20.2440 -20.2440 -5.3521 -5.3521 -3.5566 -3.5566 -2.7253 -2.7253 -2.2142 -2.2142 -1.2146 -1.2146 -1.1660 -1.1660 -1.0261 -1.0261 -1.0183 -1.0183 0.3631 0.3631 13.0256 13.0256 13.7773 13.7773 14.2197 14.2197 14.9747 14.9747 k = 0.4355 0.4355-0.0000 ( 1904 PWs) bands (ev): -20.5450 -20.5450 -20.3107 -20.3107 -20.2291 -20.2291 -5.3384 -5.3384 -3.5651 -3.5651 -2.7117 -2.7117 -2.2409 -2.2409 -1.2069 -1.2069 -1.1525 -1.1525 -1.0212 -1.0212 -1.0112 -1.0112 0.3509 0.3509 12.9140 12.9140 13.7663 13.7663 14.2493 14.2493 15.0941 15.0941 k = 0.4274 0.4274-0.0000 ( 1904 PWs) bands (ev): -20.5660 -20.5660 -20.3063 -20.3063 -20.2144 -20.2144 -5.3231 -5.3231 -3.5745 -3.5745 -2.6962 -2.6962 -2.2703 -2.2703 -1.1987 -1.1987 -1.1377 -1.1377 -1.0157 -1.0157 -1.0032 -1.0032 0.3373 0.3373 12.7982 12.7982 13.7590 13.7590 14.2826 14.2826 15.2133 15.2133 k = 0.4194 0.4194-0.0000 ( 1897 PWs) bands (ev): -20.5873 -20.5873 -20.3014 -20.3014 -20.2000 -20.2000 -5.3061 -5.3061 -3.5849 -3.5849 -2.6788 -2.6788 -2.3022 -2.3022 -1.1898 -1.1898 -1.1216 -1.1216 -1.0095 -1.0095 -0.9943 -0.9943 0.3223 0.3223 12.6796 12.6796 13.7540 13.7540 14.3195 14.3195 15.3320 15.3320 k = 0.4113 0.4113-0.0000 ( 1889 PWs) bands (ev): -20.6091 -20.6091 -20.2960 -20.2960 -20.1860 -20.1860 -5.2877 -5.2877 -3.5962 -3.5962 -2.6595 -2.6595 -2.3363 -2.3363 -1.1804 -1.1804 -1.1046 -1.1046 -1.0027 -1.0027 -0.9847 -0.9847 0.3062 0.3062 12.5590 12.5590 13.7503 13.7503 14.3597 14.3597 15.4499 15.4499 k = 0.4032 0.4032-0.0000 ( 1881 PWs) bands (ev): -20.6311 -20.6311 -20.2901 -20.2901 -20.1722 -20.1722 -5.2678 -5.2678 -3.6084 -3.6084 -2.6384 -2.6384 -2.3724 -2.3724 -1.1703 -1.1703 -1.0869 -1.0869 -0.9954 -0.9954 -0.9744 -0.9744 0.2890 0.2890 12.4372 12.4372 13.7474 13.7474 14.4033 14.4033 15.5669 15.5669 k = 0.3952 0.3952-0.0000 ( 1881 PWs) bands (ev): -20.6533 -20.6533 -20.2838 -20.2838 -20.1589 -20.1589 -5.2466 -5.2466 -3.6214 -3.6214 -2.6155 -2.6155 -2.4104 -2.4104 -1.1595 -1.1595 -1.0686 -1.0686 -0.9874 -0.9874 -0.9633 -0.9633 0.2707 0.2707 12.3146 12.3146 13.7447 13.7447 14.4500 14.4500 15.6827 15.6827 k = 0.3871 0.3871-0.0000 ( 1889 PWs) bands (ev): -20.6758 -20.6758 -20.2771 -20.2771 -20.1459 -20.1459 -5.2242 -5.2242 -3.6352 -3.6352 -2.5909 -2.5909 -2.4499 -2.4499 -1.1482 -1.1482 -1.0499 -1.0499 -0.9790 -0.9790 -0.9516 -0.9516 0.2515 0.2515 12.1915 12.1915 13.7419 13.7419 14.4997 14.4997 15.7972 15.7972 k = 0.3790 0.3790-0.0000 ( 1889 PWs) bands (ev): -20.6984 -20.6984 -20.2700 -20.2700 -20.1333 -20.1333 -5.2006 -5.2006 -3.6496 -3.6496 -2.5653 -2.5653 -2.4900 -2.4900 -1.1361 -1.1361 -1.0308 -1.0308 -0.9699 -0.9699 -0.9393 -0.9393 0.2315 0.2315 12.0681 12.0681 13.7385 13.7385 14.5524 14.5524 15.9102 15.9102 k = 0.3710 0.3710-0.0000 ( 1895 PWs) bands (ev): -20.7212 -20.7212 -20.2624 -20.2624 -20.1211 -20.1211 -5.1760 -5.1760 -3.6648 -3.6648 -2.5501 -2.5501 -2.5194 -2.5194 -1.1234 -1.1234 -1.0116 -1.0116 -0.9604 -0.9604 -0.9265 -0.9265 0.2107 0.2107 11.9447 11.9447 13.7343 13.7343 14.6078 14.6078 16.0215 16.0215 k = 0.3629 0.3629-0.0000 ( 1895 PWs) bands (ev): -20.7441 -20.7441 -20.2545 -20.2545 -20.1092 -20.1092 -5.1504 -5.1504 -3.6805 -3.6805 -2.5839 -2.5839 -2.4990 -2.4990 -1.1101 -1.1101 -0.9922 -0.9922 -0.9503 -0.9503 -0.9131 -0.9131 0.1893 0.1893 11.8215 11.8215 13.7291 13.7291 14.6658 14.6658 16.1309 16.1309 k = 0.3548 0.3548-0.0000 ( 1893 PWs) bands (ev): -20.7671 -20.7671 -20.2461 -20.2461 -20.0977 -20.0977 -5.1239 -5.1239 -3.6968 -3.6968 -2.6283 -2.6283 -2.4673 -2.4673 -1.0962 -1.0962 -0.9729 -0.9729 -0.9397 -0.9397 -0.8993 -0.8993 0.1674 0.1674 11.6984 11.6984 13.7226 13.7226 14.7262 14.7262 16.2381 16.2381 k = 0.3468 0.3468-0.0000 ( 1893 PWs) bands (ev): -20.7901 -20.7901 -20.2375 -20.2375 -20.0866 -20.0866 -5.0967 -5.0967 -3.7136 -3.7136 -2.6748 -2.6748 -2.4327 -2.4327 -1.0817 -1.0817 -0.9536 -0.9536 -0.9286 -0.9286 -0.8850 -0.8850 0.1451 0.1451 11.5758 11.5758 13.7145 13.7145 14.7890 14.7890 16.3429 16.3429 k = 0.3387 0.3387-0.0000 ( 1881 PWs) bands (ev): -20.8131 -20.8131 -20.2284 -20.2284 -20.0759 -20.0759 -5.0689 -5.0689 -3.7307 -3.7307 -2.7225 -2.7225 -2.3958 -2.3958 -1.0666 -1.0666 -0.9346 -0.9346 -0.9168 -0.9168 -0.8704 -0.8704 0.1224 0.1224 11.4536 11.4536 13.7047 13.7047 14.8540 14.8540 16.4450 16.4450 k = 0.3306 0.3306-0.0000 ( 1877 PWs) bands (ev): -20.8362 -20.8362 -20.2191 -20.2191 -20.0655 -20.0655 -5.0405 -5.0405 -3.7483 -3.7483 -2.7712 -2.7712 -2.3568 -2.3568 -1.0510 -1.0510 -0.9161 -0.9161 -0.9042 -0.9042 -0.8554 -0.8554 0.0995 0.0995 11.3319 11.3319 13.6929 13.6929 14.9210 14.9211 16.5442 16.5442 k = 0.3226 0.3226-0.0000 ( 1885 PWs) bands (ev): -20.8592 -20.8592 -20.2095 -20.2095 -20.0555 -20.0555 -5.0117 -5.0117 -3.7662 -3.7662 -2.8209 -2.8209 -2.3159 -2.3159 -1.0349 -1.0349 -0.8992 -0.8992 -0.8900 -0.8900 -0.8402 -0.8402 0.0765 0.0765 11.2110 11.2110 13.6790 13.6790 14.9900 14.9900 16.6402 16.6402 k = 0.3145 0.3145-0.0000 ( 1885 PWs) bands (ev): -20.8821 -20.8821 -20.1996 -20.1996 -20.0459 -20.0459 -4.9825 -4.9825 -3.7844 -3.7844 -2.8712 -2.8712 -2.2729 -2.2729 -1.0184 -1.0184 -0.8843 -0.8843 -0.8734 -0.8734 -0.8247 -0.8247 0.0533 0.0533 11.0907 11.0907 13.6628 13.6628 15.0608 15.0608 16.7326 16.7326 k = 0.3065 0.3065-0.0000 ( 1887 PWs) bands (ev): -20.9049 -20.9049 -20.1894 -20.1894 -20.0367 -20.0367 -4.9532 -4.9532 -3.8028 -3.8028 -2.9222 -2.9222 -2.2280 -2.2280 -1.0014 -1.0014 -0.8707 -0.8707 -0.8556 -0.8556 -0.8090 -0.8090 0.0302 0.0302 10.9713 10.9713 13.6442 13.6442 15.1333 15.1333 16.8210 16.8210 k = 0.2984 0.2984-0.0000 ( 1887 PWs) bands (ev): -20.9275 -20.9275 -20.1791 -20.1791 -20.0277 -20.0277 -4.9237 -4.9237 -3.8213 -3.8213 -2.9736 -2.9736 -2.1813 -2.1813 -0.9840 -0.9840 -0.8572 -0.8572 -0.8375 -0.8375 -0.7932 -0.7932 0.0072 0.0072 10.8528 10.8528 13.6231 13.6231 15.2073 15.2073 16.9052 16.9052 k = 0.2903 0.2903-0.0000 ( 1891 PWs) bands (ev): -20.9500 -20.9500 -20.1685 -20.1685 -20.0192 -20.0192 -4.8942 -4.8942 -3.8400 -3.8400 -3.0255 -3.0255 -2.1326 -2.1326 -0.9663 -0.9663 -0.8437 -0.8437 -0.8195 -0.8195 -0.7773 -0.7773 -0.0157 -0.0157 10.7353 10.7353 13.5995 13.5995 15.2829 15.2829 16.9848 16.9848 k = 0.2823 0.2823-0.0000 ( 1889 PWs) bands (ev): -20.9723 -20.9723 -20.1578 -20.1578 -20.0109 -20.0109 -4.8648 -4.8648 -3.8587 -3.8587 -3.0775 -3.0775 -2.0823 -2.0823 -0.9482 -0.9482 -0.8301 -0.8301 -0.8017 -0.8017 -0.7614 -0.7614 -0.0383 -0.0383 10.6188 10.6188 13.5733 13.5733 15.3598 15.3598 17.0592 17.0592 k = 0.2742 0.2742-0.0000 ( 1885 PWs) bands (ev): -20.9944 -20.9944 -20.1469 -20.1469 -20.0030 -20.0030 -4.8355 -4.8355 -3.8773 -3.8773 -3.1298 -3.1298 -2.0302 -2.0302 -0.9299 -0.9299 -0.8163 -0.8163 -0.7842 -0.7842 -0.7454 -0.7454 -0.0607 -0.0607 10.5035 10.5035 13.5445 13.5445 15.4380 15.4380 17.1283 17.1283 k = 0.2661 0.2661-0.0000 ( 1885 PWs) bands (ev): -21.0162 -21.0162 -20.1359 -20.1359 -19.9954 -19.9954 -4.8064 -4.8064 -3.8960 -3.8960 -3.1821 -3.1821 -1.9765 -1.9765 -0.9114 -0.9114 -0.8024 -0.8024 -0.7669 -0.7669 -0.7295 -0.7295 -0.0828 -0.0828 10.3895 10.3895 13.5132 13.5132 15.5174 15.5174 17.1919 17.1919 k = 0.2581 0.2581-0.0000 ( 1893 PWs) bands (ev): -21.0377 -21.0377 -20.1248 -20.1248 -19.9881 -19.9881 -4.7777 -4.7777 -3.9146 -3.9146 -3.2343 -3.2343 -1.9213 -1.9213 -0.8926 -0.8926 -0.7884 -0.7884 -0.7500 -0.7500 -0.7136 -0.7136 -0.1045 -0.1045 10.2767 10.2767 13.4795 13.4795 15.5980 15.5980 17.2497 17.2497 k = 0.2500 0.2500-0.0000 ( 1893 PWs) bands (ev): -21.0589 -21.0589 -20.1137 -20.1137 -19.9812 -19.9812 -4.7493 -4.7493 -3.9331 -3.9331 -3.2863 -3.2863 -1.8647 -1.8647 -0.8738 -0.8738 -0.7744 -0.7744 -0.7334 -0.7334 -0.6979 -0.6979 -0.1258 -0.1258 10.1654 10.1654 13.4434 13.4434 15.6796 15.6796 17.3017 17.3017 k = 0.2419 0.2419-0.0000 ( 1893 PWs) bands (ev): -21.0797 -21.0797 -20.1025 -20.1025 -19.9745 -19.9745 -4.7214 -4.7214 -3.9514 -3.9514 -3.3381 -3.3381 -1.8068 -1.8068 -0.8548 -0.8548 -0.7603 -0.7603 -0.7171 -0.7171 -0.6824 -0.6824 -0.1465 -0.1465 10.0556 10.0556 13.4051 13.4051 15.7623 15.7623 17.3483 17.3483 k = 0.2339 0.2339-0.0000 ( 1891 PWs) bands (ev): -21.1002 -21.1002 -20.0913 -20.0913 -19.9681 -19.9681 -4.6940 -4.6940 -3.9695 -3.9695 -3.3894 -3.3894 -1.7478 -1.7478 -0.8358 -0.8358 -0.7461 -0.7461 -0.7011 -0.7011 -0.6671 -0.6671 -0.1668 -0.1668 9.9473 9.9473 13.3649 13.3649 15.8460 15.8460 17.3898 17.3898 k = 0.2258 0.2258-0.0000 ( 1891 PWs) bands (ev): -21.1203 -21.1203 -20.0801 -20.0801 -19.9620 -19.9620 -4.6671 -4.6671 -3.9873 -3.9873 -3.4402 -3.4402 -1.6877 -1.6877 -0.8168 -0.8168 -0.7320 -0.7320 -0.6855 -0.6855 -0.6520 -0.6520 -0.1866 -0.1866 9.8408 9.8408 13.3229 13.3229 15.9305 15.9305 17.4270 17.4270 k = 0.2177 0.2177-0.0000 ( 1891 PWs) bands (ev): -21.1399 -21.1399 -20.0690 -20.0690 -19.9562 -19.9562 -4.6409 -4.6409 -4.0049 -4.0049 -3.4903 -3.4903 -1.6268 -1.6268 -0.7978 -0.7978 -0.7180 -0.7180 -0.6703 -0.6703 -0.6372 -0.6372 -0.2057 -0.2057 9.7360 9.7360 13.2793 13.2793 16.0160 16.0160 17.4607 17.4607 k = 0.2097 0.2097-0.0000 ( 1893 PWs) bands (ev): -21.1590 -21.1590 -20.0579 -20.0579 -19.9507 -19.9507 -4.6153 -4.6153 -4.0221 -4.0221 -3.5397 -3.5397 -1.5652 -1.5652 -0.7790 -0.7790 -0.7041 -0.7041 -0.6555 -0.6555 -0.6228 -0.6228 -0.2243 -0.2243 9.6332 9.6332 13.2344 13.2344 16.1023 16.1023 17.4917 17.4917 k = 0.2016 0.2016-0.0000 ( 1893 PWs) bands (ev): -21.1777 -21.1777 -20.0470 -20.0470 -19.9454 -19.9454 -4.5904 -4.5904 -4.0390 -4.0390 -3.5883 -3.5883 -1.5031 -1.5031 -0.7603 -0.7603 -0.6903 -0.6903 -0.6411 -0.6411 -0.6087 -0.6087 -0.2423 -0.2423 9.5324 9.5324 13.1884 13.1884 16.1894 16.1894 17.5209 17.5209 k = 0.1935 0.1935-0.0000 ( 1893 PWs) bands (ev): -21.1959 -21.1959 -20.0362 -20.0362 -19.9404 -19.9404 -4.5663 -4.5663 -4.0554 -4.0554 -3.6359 -3.6359 -1.4407 -1.4407 -0.7418 -0.7418 -0.6767 -0.6767 -0.6270 -0.6270 -0.5949 -0.5949 -0.2596 -0.2596 9.4337 9.4337 13.1416 13.1416 16.2773 16.2773 17.5488 17.5488 k = 0.1855 0.1855-0.0000 ( 1889 PWs) bands (ev): -21.2135 -21.2135 -20.0256 -20.0256 -19.9357 -19.9357 -4.5430 -4.5430 -4.0714 -4.0714 -3.6824 -3.6824 -1.3781 -1.3781 -0.7236 -0.7236 -0.6633 -0.6633 -0.6134 -0.6134 -0.5816 -0.5816 -0.2762 -0.2762 9.3373 9.3373 13.0943 13.0943 16.3660 16.3660 17.5761 17.5761 k = 0.1774 0.1774-0.0000 ( 1885 PWs) bands (ev): -21.2305 -21.2305 -20.0151 -20.0151 -19.9312 -19.9312 -4.5205 -4.5205 -4.0870 -4.0870 -3.7278 -3.7278 -1.3157 -1.3157 -0.7058 -0.7058 -0.6501 -0.6501 -0.6002 -0.6002 -0.5687 -0.5687 -0.2921 -0.2921 9.2433 9.2433 13.0467 13.0467 16.4554 16.4554 17.6032 17.6032 k = 0.1694 0.1694-0.0000 ( 1893 PWs) bands (ev): -21.2470 -21.2470 -20.0049 -20.0049 -19.9269 -19.9269 -4.4988 -4.4988 -4.1021 -4.1021 -3.7719 -3.7719 -1.2536 -1.2536 -0.6883 -0.6883 -0.6373 -0.6373 -0.5875 -0.5875 -0.5563 -0.5563 -0.3074 -0.3074 9.1518 9.1518 12.9992 12.9992 16.5456 16.5456 17.6303 17.6303 k = 0.1613 0.1613-0.0000 ( 1893 PWs) bands (ev): -21.2629 -21.2629 -19.9950 -19.9950 -19.9229 -19.9229 -4.4780 -4.4780 -4.1167 -4.1167 -3.8146 -3.8146 -1.1921 -1.1921 -0.6712 -0.6712 -0.6247 -0.6247 -0.5752 -0.5752 -0.5444 -0.5444 -0.3218 -0.3218 9.0630 9.0630 12.9519 12.9519 16.6364 16.6364 17.6577 17.6577 k = 0.1532 0.1532-0.0000 ( 1885 PWs) bands (ev): -21.2781 -21.2781 -19.9853 -19.9853 -19.9191 -19.9191 -4.4581 -4.4581 -4.1307 -4.1307 -3.8559 -3.8559 -1.1313 -1.1313 -0.6546 -0.6546 -0.6125 -0.6125 -0.5634 -0.5634 -0.5330 -0.5330 -0.3356 -0.3356 8.9771 8.9771 12.9052 12.9052 16.7280 16.7280 17.6852 17.6852 k = 0.1452 0.1452-0.0000 ( 1881 PWs) bands (ev): -21.2927 -21.2927 -19.9759 -19.9759 -19.9155 -19.9155 -4.4391 -4.4391 -4.1441 -4.1441 -3.8956 -3.8956 -1.0716 -1.0716 -0.6385 -0.6385 -0.6007 -0.6007 -0.5521 -0.5521 -0.5222 -0.5222 -0.3485 -0.3485 8.8940 8.8940 12.8593 12.8593 16.8202 16.8202 17.7129 17.7129 k = 0.1371 0.1371-0.0000 ( 1885 PWs) bands (ev): -21.3066 -21.3066 -19.9669 -19.9669 -19.9122 -19.9122 -4.4210 -4.4210 -4.1570 -4.1570 -3.9337 -3.9337 -1.0133 -1.0133 -0.6231 -0.6231 -0.5892 -0.5892 -0.5412 -0.5412 -0.5119 -0.5119 -0.3606 -0.3606 8.8142 8.8142 12.8145 12.8145 16.9130 16.9130 17.7404 17.7404 k = 0.1290 0.1290-0.0000 ( 1889 PWs) bands (ev): -21.3198 -21.3198 -19.9582 -19.9582 -19.9091 -19.9091 -4.4039 -4.4039 -4.1692 -4.1692 -3.9701 -3.9701 -0.9564 -0.9564 -0.6083 -0.6083 -0.5783 -0.5783 -0.5309 -0.5309 -0.5023 -0.5023 -0.3718 -0.3718 8.7376 8.7376 12.7709 12.7709 17.0063 17.0063 17.7673 17.7673 k = 0.1210 0.1210-0.0000 ( 1885 PWs) bands (ev): -21.3323 -21.3323 -19.9499 -19.9499 -19.9061 -19.9061 -4.3877 -4.3877 -4.1808 -4.1808 -4.0046 -4.0046 -0.9014 -0.9014 -0.5941 -0.5941 -0.5679 -0.5679 -0.5210 -0.5210 -0.4934 -0.4934 -0.3820 -0.3820 8.6644 8.6644 12.7288 12.7288 17.1002 17.1002 17.7931 17.7931 k = 0.1129 0.1129-0.0000 ( 1887 PWs) bands (ev): -21.3441 -21.3441 -19.9421 -19.9421 -19.9034 -19.9034 -4.3725 -4.3725 -4.1918 -4.1918 -4.0373 -4.0373 -0.8485 -0.8485 -0.5808 -0.5808 -0.5579 -0.5579 -0.5117 -0.5117 -0.4852 -0.4852 -0.3913 -0.3913 8.5949 8.5949 12.6885 12.6885 17.1945 17.1945 17.8167 17.8167 k = 0.1048 0.1048-0.0000 ( 1883 PWs) bands (ev): -21.3551 -21.3551 -19.9346 -19.9346 -19.9009 -19.9009 -4.3583 -4.3583 -4.2021 -4.2021 -4.0681 -4.0681 -0.7980 -0.7980 -0.5682 -0.5682 -0.5485 -0.5485 -0.5030 -0.5030 -0.4779 -0.4779 -0.3993 -0.3993 8.5292 8.5292 12.6501 12.6501 17.2892 17.2892 17.8348 17.8349 k = 0.0968 0.0968-0.0000 ( 1891 PWs) bands (ev): -21.3654 -21.3654 -19.9277 -19.9277 -19.8986 -19.8986 -4.3452 -4.3452 -4.2117 -4.2117 -4.0969 -4.0969 -0.7502 -0.7502 -0.5564 -0.5564 -0.5398 -0.5398 -0.4949 -0.4949 -0.4714 -0.4714 -0.4061 -0.4061 8.4675 8.4675 12.6137 12.6137 17.3840 17.3840 17.8356 17.8356 k = 0.0887 0.0887-0.0000 ( 1891 PWs) bands (ev): -21.3749 -21.3749 -19.9212 -19.9212 -19.8965 -19.8965 -4.3330 -4.3330 -4.2205 -4.2205 -4.1236 -4.1236 -0.7054 -0.7054 -0.5455 -0.5455 -0.5316 -0.5316 -0.4874 -0.4874 -0.4660 -0.4660 -0.4113 -0.4113 8.4099 8.4099 12.5796 12.5796 17.4790 17.4790 17.8365 17.8365 k = 0.0806 0.0806-0.0000 ( 1891 PWs) bands (ev): -21.3836 -21.3836 -19.9152 -19.9152 -19.8946 -19.8946 -4.3219 -4.3219 -4.2287 -4.2287 -4.1481 -4.1481 -0.6639 -0.6639 -0.5355 -0.5355 -0.5241 -0.5241 -0.4810 -0.4810 -0.4614 -0.4614 -0.4148 -0.4148 8.3567 8.3567 12.5480 12.5480 17.5738 17.5738 17.8376 17.8377 k = 0.0726 0.0726-0.0000 ( 1891 PWs) bands (ev): -21.3915 -21.3915 -19.9097 -19.9097 -19.8929 -19.8929 -4.3118 -4.3118 -4.2361 -4.2361 -4.1705 -4.1705 -0.6262 -0.6262 -0.5264 -0.5264 -0.5174 -0.5174 -0.4759 -0.4759 -0.4572 -0.4572 -0.4165 -0.4165 8.3079 8.3079 12.5189 12.5189 17.6682 17.6682 17.8389 17.8389 k = 0.0645 0.0645-0.0000 ( 1891 PWs) bands (ev): -21.3987 -21.3987 -19.9047 -19.9047 -19.8914 -19.8914 -4.3028 -4.3028 -4.2428 -4.2428 -4.1906 -4.1906 -0.5925 -0.5925 -0.5180 -0.5180 -0.5115 -0.5115 -0.4726 -0.4726 -0.4526 -0.4526 -0.4166 -0.4166 8.2638 8.2638 12.4926 12.4926 17.7618 17.7618 17.8402 17.8403 k = 0.0565 0.0565-0.0000 ( 1895 PWs) bands (ev): -21.4050 -21.4050 -19.9003 -19.9003 -19.8900 -19.8900 -4.2948 -4.2948 -4.2487 -4.2487 -4.2084 -4.2084 -0.5636 -0.5636 -0.5106 -0.5106 -0.5064 -0.5064 -0.4709 -0.4709 -0.4471 -0.4471 -0.4157 -0.4157 8.2244 8.2244 12.4691 12.4691 17.8416 17.8416 17.8539 17.8539 k = 0.0484 0.0484-0.0000 ( 1895 PWs) bands (ev): -21.4105 -21.4105 -19.8965 -19.8965 -19.8889 -19.8889 -4.2880 -4.2880 -4.2539 -4.2539 -4.2238 -4.2238 -0.5400 -0.5400 -0.5046 -0.5046 -0.5011 -0.5011 -0.4702 -0.4702 -0.4406 -0.4406 -0.4141 -0.4141 8.1901 8.1901 12.4485 12.4485 17.8428 17.8428 17.8631 17.8631 k = 0.0403 0.0403-0.0000 ( 1889 PWs) bands (ev): -21.4151 -21.4151 -19.8932 -19.8932 -19.8879 -19.8879 -4.2823 -4.2823 -4.2584 -4.2584 -4.2367 -4.2367 -0.5226 -0.5226 -0.5011 -0.5011 -0.4942 -0.4942 -0.4697 -0.4697 -0.4333 -0.4333 -0.4123 -0.4123 8.1607 8.1607 12.4309 12.4309 17.8440 17.8440 17.8590 17.8590 k = 0.0323 0.0323-0.0000 ( 1889 PWs) bands (ev): -21.4189 -21.4189 -19.8905 -19.8905 -19.8871 -19.8871 -4.2778 -4.2778 -4.2622 -4.2622 -4.2470 -4.2470 -0.5111 -0.5111 -0.4992 -0.4992 -0.4866 -0.4866 -0.4691 -0.4691 -0.4257 -0.4257 -0.4105 -0.4105 8.1366 8.1366 12.4164 12.4164 17.8451 17.8451 17.8551 17.8551 k = 0.0242 0.0242-0.0000 ( 1889 PWs) bands (ev): -21.4219 -21.4219 -19.8884 -19.8884 -19.8865 -19.8865 -4.2746 -4.2746 -4.2656 -4.2656 -4.2544 -4.2544 -0.5043 -0.5043 -0.4982 -0.4982 -0.4798 -0.4798 -0.4683 -0.4683 -0.4185 -0.4185 -0.4091 -0.4091 8.1177 8.1177 12.4050 12.4050 17.8459 17.8459 17.8517 17.8517 k = 0.0161 0.0161-0.0000 ( 1881 PWs) bands (ev): -21.4240 -21.4240 -19.8869 -19.8869 -19.8860 -19.8860 -4.2727 -4.2727 -4.2686 -4.2686 -4.2587 -4.2587 -0.5003 -0.5003 -0.4978 -0.4978 -0.4748 -0.4748 -0.4674 -0.4674 -0.4124 -0.4124 -0.4079 -0.4079 8.1041 8.1041 12.3969 12.3969 17.8465 17.8465 17.8492 17.8492 k = 0.0081 0.0081-0.0000 ( 1863 PWs) bands (ev): -21.4252 -21.4252 -19.8860 -19.8860 -19.8858 -19.8858 -4.2719 -4.2719 -4.2709 -4.2709 -4.2604 -4.2604 -0.4982 -0.4982 -0.4976 -0.4976 -0.4720 -0.4720 -0.4667 -0.4667 -0.4083 -0.4083 -0.4072 -0.4072 8.0960 8.0960 12.3920 12.3920 17.8469 17.8469 17.8476 17.8479 k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -21.4256 -21.4256 -19.8857 -19.8857 -19.8857 -19.8857 -4.2717 -4.2717 -4.2717 -4.2717 -4.2608 -4.2608 -0.4975 -0.4975 -0.4975 -0.4975 -0.4712 -0.4712 -0.4664 -0.4664 -0.4070 -0.4070 -0.4070 -0.4070 8.0932 8.0932 12.3904 12.3904 17.8469 17.8469 17.8471 17.8474 k = 0.0000 0.0000 0.0000 ( 1863 PWs) bands (ev): -21.4256 -21.4256 -19.8857 -19.8857 -19.8857 -19.8857 -4.2717 -4.2717 -4.2717 -4.2717 -4.2608 -4.2608 -0.4975 -0.4975 -0.4975 -0.4975 -0.4712 -0.4712 -0.4664 -0.4664 -0.4070 -0.4070 -0.4070 -0.4070 8.0932 8.0932 12.3904 12.3904 17.8469 17.8469 17.8472 17.8474 k = 0.0066 0.0066 0.0066 ( 1866 PWs) bands (ev): -21.4252 -21.4252 -19.8859 -19.8859 -19.8859 -19.8859 -4.2720 -4.2720 -4.2708 -4.2708 -4.2604 -4.2604 -0.4982 -0.4982 -0.4975 -0.4975 -0.4720 -0.4720 -0.4667 -0.4667 -0.4084 -0.4084 -0.4072 -0.4072 8.0960 8.0960 12.3920 12.3920 17.8466 17.8466 17.8481 17.8481 k = 0.0132 0.0132 0.0132 ( 1881 PWs) bands (ev): -21.4240 -21.4240 -19.8865 -19.8865 -19.8865 -19.8865 -4.2734 -4.2734 -4.2679 -4.2679 -4.2586 -4.2586 -0.5004 -0.5004 -0.4977 -0.4977 -0.4749 -0.4749 -0.4674 -0.4674 -0.4125 -0.4125 -0.4078 -0.4078 8.1041 8.1041 12.3969 12.3969 17.8454 17.8454 17.8514 17.8514 k = 0.0197 0.0197 0.0197 ( 1887 PWs) bands (ev): -21.4219 -21.4219 -19.8874 -19.8874 -19.8874 -19.8874 -4.2766 -4.2766 -4.2632 -4.2632 -4.2547 -4.2547 -0.5042 -0.5042 -0.4986 -0.4986 -0.4796 -0.4796 -0.4683 -0.4683 -0.4187 -0.4187 -0.4086 -0.4086 8.1176 8.1176 12.4050 12.4050 17.8432 17.8432 17.8569 17.8569 k = 0.0263 0.0263 0.0263 ( 1887 PWs) bands (ev): -21.4189 -21.4189 -19.8888 -19.8888 -19.8888 -19.8888 -4.2819 -4.2819 -4.2567 -4.2567 -4.2485 -4.2485 -0.5097 -0.5097 -0.5018 -0.5018 -0.4860 -0.4860 -0.4694 -0.4694 -0.4258 -0.4258 -0.4094 -0.4094 8.1365 8.1365 12.4164 12.4164 17.8402 17.8402 17.8645 17.8645 k = 0.0329 0.0329 0.0329 ( 1899 PWs) bands (ev): -21.4151 -21.4151 -19.8906 -19.8906 -19.8905 -19.8905 -4.2889 -4.2889 -4.2482 -4.2482 -4.2403 -4.2403 -0.5171 -0.5171 -0.5096 -0.5096 -0.4937 -0.4937 -0.4703 -0.4703 -0.4323 -0.4323 -0.4102 -0.4102 8.1606 8.1606 12.4309 12.4309 17.8363 17.8363 17.8740 17.8740 k = 0.0395 0.0395 0.0395 ( 1899 PWs) bands (ev): -21.4105 -21.4105 -19.8927 -19.8927 -19.8927 -19.8927 -4.2977 -4.2977 -4.2380 -4.2380 -4.2302 -4.2302 -0.5265 -0.5265 -0.5230 -0.5230 -0.5038 -0.5038 -0.4698 -0.4698 -0.4366 -0.4366 -0.4107 -0.4107 8.1898 8.1898 12.4485 12.4485 17.8315 17.8315 17.8848 17.8848 k = 0.0461 0.0461 0.0461 ( 1893 PWs) bands (ev): -21.4050 -21.4050 -19.8952 -19.8952 -19.8951 -19.8951 -4.3081 -4.3081 -4.2259 -4.2259 -4.2181 -4.2181 -0.5419 -0.5419 -0.5381 -0.5381 -0.5173 -0.5173 -0.4676 -0.4676 -0.4384 -0.4384 -0.4107 -0.4107 8.2242 8.2242 12.4691 12.4691 17.8258 17.8258 17.8953 17.8953 k = 0.0526 0.0526 0.0526 ( 1893 PWs) bands (ev): -21.3987 -21.3987 -19.8980 -19.8980 -19.8980 -19.8980 -4.3202 -4.3202 -4.2120 -4.2120 -4.2042 -4.2042 -0.5659 -0.5659 -0.5519 -0.5519 -0.5333 -0.5333 -0.4640 -0.4640 -0.4383 -0.4383 -0.4102 -0.4102 8.2634 8.2634 12.4927 12.4927 17.8191 17.8191 17.8930 17.8930 k = 0.0592 0.0592 0.0592 ( 1893 PWs) bands (ev): -21.3916 -21.3916 -19.9013 -19.9013 -19.9012 -19.9012 -4.3339 -4.3339 -4.1963 -4.1963 -4.1885 -4.1885 -0.5945 -0.5945 -0.5678 -0.5678 -0.5515 -0.5515 -0.4594 -0.4594 -0.4367 -0.4367 -0.4091 -0.4091 8.3073 8.3073 12.5193 12.5193 17.8115 17.8115 17.8472 17.8472 k = 0.0658 0.0658 0.0658 ( 1893 PWs) bands (ev): -21.3836 -21.3836 -19.9049 -19.9049 -19.9048 -19.9048 -4.3493 -4.3493 -4.1788 -4.1788 -4.1709 -4.1709 -0.6271 -0.6271 -0.5860 -0.5860 -0.5714 -0.5714 -0.4541 -0.4541 -0.4340 -0.4340 -0.4075 -0.4075 8.3559 8.3559 12.5485 12.5485 17.7835 17.7835 17.7857 17.7857 k = 0.0724 0.0724 0.0724 ( 1890 PWs) bands (ev): -21.3749 -21.3749 -19.9088 -19.9088 -19.9087 -19.9087 -4.3663 -4.3663 -4.1596 -4.1596 -4.1517 -4.1517 -0.6632 -0.6632 -0.6062 -0.6062 -0.5932 -0.5932 -0.4483 -0.4483 -0.4303 -0.4303 -0.4053 -0.4053 8.4089 8.4089 12.5805 12.5805 17.7168 17.7168 17.7190 17.7190 k = 0.0789 0.0789 0.0789 ( 1890 PWs) bands (ev): -21.3654 -21.3654 -19.9131 -19.9131 -19.9130 -19.9130 -4.3849 -4.3849 -4.1387 -4.1387 -4.1307 -4.1307 -0.7023 -0.7023 -0.6284 -0.6284 -0.6167 -0.6167 -0.4424 -0.4424 -0.4254 -0.4254 -0.4026 -0.4026 8.4662 8.4662 12.6150 12.6150 17.6493 17.6493 17.6516 17.6516 k = 0.0855 0.0855 0.0855 ( 1893 PWs) bands (ev): -21.3551 -21.3551 -19.9177 -19.9177 -19.9176 -19.9176 -4.4051 -4.4051 -4.1161 -4.1161 -4.1080 -4.1080 -0.7441 -0.7441 -0.6526 -0.6526 -0.6419 -0.6419 -0.4364 -0.4364 -0.4193 -0.4193 -0.3994 -0.3994 8.5275 8.5275 12.6518 12.6518 17.5817 17.5817 17.5840 17.5840 k = 0.0921 0.0921 0.0921 ( 1893 PWs) bands (ev): -21.3440 -21.3440 -19.9226 -19.9226 -19.9225 -19.9225 -4.4270 -4.4270 -4.0919 -4.0919 -4.0837 -4.0837 -0.7883 -0.7883 -0.6785 -0.6785 -0.6688 -0.6688 -0.4306 -0.4306 -0.4120 -0.4120 -0.3957 -0.3957 8.5928 8.5928 12.6910 12.6910 17.5143 17.5143 17.5167 17.5167 k = 0.0987 0.0987 0.0987 ( 1893 PWs) bands (ev): -21.3322 -21.3322 -19.9279 -19.9279 -19.9277 -19.9277 -4.4504 -4.4504 -4.0662 -4.0662 -4.0578 -4.0578 -0.8347 -0.8347 -0.7062 -0.7062 -0.6973 -0.6973 -0.4249 -0.4249 -0.4034 -0.4034 -0.3916 -0.3916 8.6617 8.6617 12.7322 12.7322 17.4473 17.4473 17.4498 17.4498 k = 0.1053 0.1053 0.1053 ( 1893 PWs) bands (ev): -21.3196 -21.3196 -19.9334 -19.9334 -19.9333 -19.9333 -4.4755 -4.4755 -4.0388 -4.0388 -4.0304 -4.0304 -0.8828 -0.8828 -0.7356 -0.7356 -0.7274 -0.7274 -0.4191 -0.4191 -0.3939 -0.3939 -0.3870 -0.3870 8.7341 8.7341 12.7753 12.7753 17.3809 17.3809 17.3834 17.3834 k = 0.1118 0.1118 0.1118 ( 1893 PWs) bands (ev): -21.3064 -21.3064 -19.9393 -19.9393 -19.9391 -19.9391 -4.5021 -4.5021 -4.0100 -4.0100 -4.0014 -4.0014 -0.9326 -0.9326 -0.7666 -0.7666 -0.7589 -0.7589 -0.4132 -0.4132 -0.3835 -0.3835 -0.3819 -0.3819 8.8098 8.8098 12.8201 12.8201 17.3150 17.3150 17.3175 17.3175 k = 0.1184 0.1184 0.1184 ( 1887 PWs) bands (ev): -21.2923 -21.2923 -19.9454 -19.9454 -19.9451 -19.9451 -4.5303 -4.5303 -3.9797 -3.9797 -3.9709 -3.9709 -0.9837 -0.9837 -0.7990 -0.7990 -0.7918 -0.7918 -0.4071 -0.4071 -0.3764 -0.3764 -0.3723 -0.3723 8.8887 8.8887 12.8664 12.8664 17.2497 17.2497 17.2522 17.2522 k = 0.1250 0.1250 0.1250 ( 1887 PWs) bands (ev): -21.2777 -21.2777 -19.9517 -19.9517 -19.9515 -19.9515 -4.5601 -4.5601 -3.9480 -3.9480 -3.9391 -3.9391 -1.0359 -1.0359 -0.8328 -0.8328 -0.8261 -0.8261 -0.4006 -0.4006 -0.3705 -0.3705 -0.3605 -0.3605 8.9705 8.9705 12.9140 12.9140 17.1850 17.1850 17.1875 17.1875 k = 0.1316 0.1316 0.1316 ( 1881 PWs) bands (ev): -21.2623 -21.2623 -19.9583 -19.9583 -19.9581 -19.9581 -4.5914 -4.5914 -3.9150 -3.9150 -3.9058 -3.9058 -1.0891 -1.0891 -0.8679 -0.8679 -0.8616 -0.8616 -0.3939 -0.3939 -0.3642 -0.3642 -0.3480 -0.3480 9.0551 9.0551 12.9628 12.9628 17.1209 17.1209 17.1234 17.1234 k = 0.1382 0.1382 0.1382 ( 1893 PWs) bands (ev): -21.2463 -21.2463 -19.9652 -19.9652 -19.9649 -19.9649 -4.6243 -4.6243 -3.8807 -3.8807 -3.8714 -3.8714 -1.1429 -1.1429 -0.9043 -0.9043 -0.8984 -0.8984 -0.3868 -0.3868 -0.3574 -0.3574 -0.3349 -0.3349 9.1422 9.1422 13.0123 13.0123 17.0575 17.0575 17.0598 17.0598 k = 0.1447 0.1447 0.1447 ( 1893 PWs) bands (ev): -21.2297 -21.2297 -19.9723 -19.9723 -19.9720 -19.9720 -4.6588 -4.6588 -3.8451 -3.8451 -3.8356 -3.8356 -1.1972 -1.1972 -0.9418 -0.9418 -0.9362 -0.9362 -0.3793 -0.3793 -0.3502 -0.3502 -0.3213 -0.3213 9.2318 9.2318 13.0624 13.0624 16.9945 16.9945 16.9968 16.9968 k = 0.1513 0.1513 0.1513 ( 1893 PWs) bands (ev): -21.2125 -21.2125 -19.9796 -19.9796 -19.9792 -19.9792 -4.6947 -4.6947 -3.8084 -3.8084 -3.7987 -3.7987 -1.2518 -1.2518 -0.9804 -0.9804 -0.9750 -0.9750 -0.3715 -0.3715 -0.3426 -0.3426 -0.3072 -0.3072 9.3236 9.3236 13.1127 13.1127 16.9321 16.9321 16.9343 16.9343 k = 0.1579 0.1579 0.1579 ( 1893 PWs) bands (ev): -21.1947 -21.1947 -19.9871 -19.9871 -19.9867 -19.9867 -4.7321 -4.7321 -3.7706 -3.7706 -3.7607 -3.7607 -1.3064 -1.3064 -1.0199 -1.0199 -1.0148 -1.0148 -0.3632 -0.3632 -0.3345 -0.3345 -0.2926 -0.2926 9.4174 9.4174 13.1632 13.1632 16.8702 16.8702 16.8723 16.8723 k = 0.1645 0.1645 0.1645 ( 1905 PWs) bands (ev): -21.1763 -21.1763 -19.9947 -19.9947 -19.9943 -19.9943 -4.7710 -4.7710 -3.7318 -3.7318 -3.7216 -3.7216 -1.3609 -1.3609 -1.0603 -1.0603 -1.0555 -1.0555 -0.3545 -0.3545 -0.3260 -0.3260 -0.2775 -0.2775 9.5132 9.5132 13.2134 13.2134 16.8087 16.8087 16.8106 16.8106 k = 0.1711 0.1711 0.1711 ( 1905 PWs) bands (ev): -21.1574 -21.1574 -20.0026 -20.0026 -20.0021 -20.0021 -4.8112 -4.8112 -3.6920 -3.6920 -3.6816 -3.6816 -1.4152 -1.4152 -1.1014 -1.1014 -1.0969 -1.0969 -0.3454 -0.3454 -0.3170 -0.3170 -0.2620 -0.2620 9.6107 9.6107 13.2630 13.2630 16.7475 16.7475 16.7492 16.7492 k = 0.1776 0.1776 0.1776 ( 1893 PWs) bands (ev): -21.1380 -21.1380 -20.0105 -20.0105 -20.0101 -20.0101 -4.8528 -4.8528 -3.6513 -3.6513 -3.6407 -3.6407 -1.4690 -1.4690 -1.1432 -1.1432 -1.1389 -1.1389 -0.3359 -0.3359 -0.3076 -0.3076 -0.2460 -0.2460 9.7098 9.7098 13.3118 13.3118 16.6867 16.6867 16.6881 16.6881 k = 0.1842 0.1842 0.1842 ( 1893 PWs) bands (ev): -21.1181 -21.1181 -20.0186 -20.0186 -20.0181 -20.0181 -4.8958 -4.8958 -3.6098 -3.6098 -3.5989 -3.5989 -1.5222 -1.5222 -1.1857 -1.1857 -1.1816 -1.1816 -0.3259 -0.3259 -0.2977 -0.2977 -0.2298 -0.2298 9.8104 9.8104 13.3594 13.3594 16.6260 16.6260 16.6271 16.6271 k = 0.1908 0.1908 0.1908 ( 1893 PWs) bands (ev): -21.0977 -21.0977 -20.0268 -20.0268 -20.0263 -20.0263 -4.9400 -4.9400 -3.5676 -3.5676 -3.5564 -3.5564 -1.5747 -1.5747 -1.2287 -1.2287 -1.2248 -1.2248 -0.3155 -0.3155 -0.2873 -0.2873 -0.2131 -0.2131 9.9123 9.9123 13.4056 13.4056 16.5654 16.5654 16.5663 16.5663 k = 0.1974 0.1974 0.1974 ( 1887 PWs) bands (ev): -21.0770 -21.0770 -20.0352 -20.0352 -20.0346 -20.0346 -4.9854 -4.9854 -3.5248 -3.5248 -3.5133 -3.5133 -1.6264 -1.6264 -1.2721 -1.2721 -1.2684 -1.2684 -0.3045 -0.3045 -0.2765 -0.2765 -0.1961 -0.1961 10.0154 10.0154 13.4501 13.4501 16.5049 16.5049 16.5054 16.5054 k = 0.2039 0.2039 0.2039 ( 1887 PWs) bands (ev): -21.0558 -21.0558 -20.0436 -20.0436 -20.0430 -20.0430 -5.0320 -5.0320 -3.4814 -3.4814 -3.4696 -3.4696 -1.6772 -1.6772 -1.3158 -1.3158 -1.3124 -1.3124 -0.2932 -0.2932 -0.2651 -0.2651 -0.1789 -0.1789 10.1196 10.1196 13.4925 13.4925 16.4443 16.4443 16.4444 16.4444 k = 0.2105 0.2105 0.2105 ( 1893 PWs) bands (ev): -21.0343 -21.0343 -20.0521 -20.0521 -20.0515 -20.0515 -5.0798 -5.0798 -3.4375 -3.4375 -3.4254 -3.4254 -1.7269 -1.7269 -1.3598 -1.3598 -1.3566 -1.3566 -0.2813 -0.2813 -0.2533 -0.2533 -0.1613 -0.1613 10.2247 10.2247 13.5325 13.5325 16.3833 16.3833 16.3836 16.3836 k = 0.2171 0.2171 0.2171 ( 1893 PWs) bands (ev): -21.0124 -21.0124 -20.0606 -20.0606 -20.0600 -20.0600 -5.1285 -5.1285 -3.3932 -3.3932 -3.3809 -3.3809 -1.7754 -1.7754 -1.4040 -1.4040 -1.4010 -1.4010 -0.2689 -0.2689 -0.2410 -0.2410 -0.1435 -0.1435 10.3305 10.3305 13.5699 13.5699 16.3220 16.3220 16.3227 16.3227 k = 0.2237 0.2237 0.2237 ( 1893 PWs) bands (ev): -20.9902 -20.9902 -20.0692 -20.0692 -20.0685 -20.0685 -5.1781 -5.1781 -3.3487 -3.3487 -3.3360 -3.3360 -1.8228 -1.8228 -1.4483 -1.4483 -1.4455 -1.4455 -0.2561 -0.2561 -0.2281 -0.2281 -0.1256 -0.1256 10.4370 10.4370 13.6045 13.6045 16.2603 16.2603 16.2616 16.2616 k = 0.2303 0.2303 0.2303 ( 1893 PWs) bands (ev): -20.9678 -20.9678 -20.0778 -20.0778 -20.0771 -20.0771 -5.2286 -5.2286 -3.3040 -3.3040 -3.2909 -3.2909 -1.8688 -1.8688 -1.4926 -1.4926 -1.4901 -1.4901 -0.2427 -0.2427 -0.2148 -0.2148 -0.1074 -0.1074 10.5441 10.5441 13.6358 13.6358 16.1982 16.1982 16.2001 16.2001 k = 0.2368 0.2368 0.2368 ( 1893 PWs) bands (ev): -20.9451 -20.9451 -20.0864 -20.0864 -20.0857 -20.0857 -5.2799 -5.2799 -3.2591 -3.2591 -3.2457 -3.2457 -1.9136 -1.9136 -1.5367 -1.5367 -1.5345 -1.5345 -0.2288 -0.2288 -0.2009 -0.2009 -0.0891 -0.0891 10.6516 10.6516 13.6639 13.6639 16.1357 16.1357 16.1381 16.1381 k = 0.2434 0.2434 0.2434 ( 1893 PWs) bands (ev): -20.9223 -20.9223 -20.0950 -20.0950 -20.0943 -20.0943 -5.3318 -5.3318 -3.2143 -3.2143 -3.2005 -3.2005 -1.9570 -1.9570 -1.5808 -1.5808 -1.5788 -1.5788 -0.2144 -0.2144 -0.1865 -0.1865 -0.0706 -0.0706 10.7594 10.7594 13.6884 13.6884 16.0727 16.0727 16.0757 16.0757 k = 0.2500 0.2500 0.2500 ( 1899 PWs) bands (ev): -20.8993 -20.8993 -20.1036 -20.1036 -20.1029 -20.1029 -5.3843 -5.3843 -3.1696 -3.1696 -3.1554 -3.1554 -1.9989 -1.9989 -1.6246 -1.6246 -1.6228 -1.6228 -0.1994 -0.1994 -0.1716 -0.1716 -0.0521 -0.0521 10.8674 10.8674 13.7092 13.7092 16.0091 16.0091 16.0128 16.0128 k = 0.2566 0.2566 0.2566 ( 1893 PWs) bands (ev): -20.8762 -20.8762 -20.1122 -20.1122 -20.1114 -20.1114 -5.4373 -5.4373 -3.1251 -3.1251 -3.1105 -3.1105 -2.0394 -2.0394 -1.6680 -1.6680 -1.6665 -1.6665 -0.1840 -0.1840 -0.1562 -0.1562 -0.0335 -0.0335 10.9755 10.9755 13.7263 13.7263 15.9450 15.9450 15.9494 15.9494 k = 0.2632 0.2632 0.2632 ( 1893 PWs) bands (ev): -20.8529 -20.8529 -20.1207 -20.1207 -20.1199 -20.1199 -5.4907 -5.4907 -3.0809 -3.0809 -3.0659 -3.0659 -2.0785 -2.0785 -1.7110 -1.7110 -1.7099 -1.7099 -0.1680 -0.1680 -0.1402 -0.1402 -0.0149 -0.0149 11.0835 11.0835 13.7396 13.7396 15.8803 15.8803 15.8854 15.8854 k = 0.2697 0.2697 0.2697 ( 1890 PWs) bands (ev): -20.8297 -20.8297 -20.1291 -20.1291 -20.1283 -20.1283 -5.5442 -5.5442 -3.0371 -3.0371 -3.0216 -3.0216 -2.1161 -2.1161 -1.7535 -1.7535 -1.7528 -1.7528 -0.1515 -0.1515 -0.1238 -0.1238 0.0037 0.0037 11.1913 11.1913 13.7490 13.7490 15.8150 15.8150 15.8208 15.8208 k = 0.2763 0.2763 0.2763 ( 1890 PWs) bands (ev): -20.8064 -20.8064 -20.1375 -20.1375 -20.1366 -20.1366 -5.5980 -5.5980 -2.9939 -2.9939 -2.9779 -2.9779 -2.1522 -2.1522 -1.7954 -1.7954 -1.7951 -1.7951 -0.1345 -0.1345 -0.1068 -0.1068 0.0223 0.0223 11.2987 11.2987 13.7546 13.7546 15.7491 15.7491 15.7557 15.7557 k = 0.2829 0.2829 0.2829 ( 1890 PWs) bands (ev): -20.7832 -20.7832 -20.1458 -20.1458 -20.1449 -20.1449 -5.6517 -5.6517 -2.9513 -2.9513 -2.9347 -2.9347 -2.1869 -2.1869 -1.8368 -1.8368 -1.8367 -1.8367 -0.1170 -0.1170 -0.0893 -0.0893 0.0408 0.0408 11.4057 11.4057 13.7566 13.7566 15.6827 15.6827 15.6901 15.6901 k = 0.2895 0.2895 0.2895 ( 1887 PWs) bands (ev): -20.7601 -20.7601 -20.1540 -20.1540 -20.1530 -20.1530 -5.7054 -5.7054 -2.9094 -2.9094 -2.8923 -2.8923 -2.2201 -2.2201 -1.8777 -1.8777 -1.8771 -1.8771 -0.0990 -0.0990 -0.0713 -0.0713 0.0592 0.0592 11.5121 11.5121 13.7550 13.7550 15.6158 15.6158 15.6241 15.6241 k = 0.2961 0.2961 0.2961 ( 1893 PWs) bands (ev): -20.7370 -20.7370 -20.1621 -20.1621 -20.1611 -20.1611 -5.7589 -5.7589 -2.8685 -2.8685 -2.8507 -2.8507 -2.2519 -2.2519 -1.9178 -1.9178 -1.9167 -1.9167 -0.0805 -0.0805 -0.0530 -0.0530 0.0774 0.0774 11.6177 11.6177 13.7500 13.7500 15.5486 15.5486 15.5576 15.5576 k = 0.3026 0.3026 0.3026 ( 1893 PWs) bands (ev): -20.7142 -20.7142 -20.1700 -20.1700 -20.1690 -20.1690 -5.8120 -5.8120 -2.8286 -2.8286 -2.8100 -2.8100 -2.2822 -2.2822 -1.9570 -1.9570 -1.9553 -1.9553 -0.0617 -0.0617 -0.0341 -0.0341 0.0956 0.0956 11.7224 11.7224 13.7421 13.7421 15.4810 15.4810 15.4909 15.4909 k = 0.3092 0.3092 0.3092 ( 1881 PWs) bands (ev): -20.6915 -20.6915 -20.1778 -20.1778 -20.1768 -20.1768 -5.8647 -5.8647 -2.7898 -2.7898 -2.7704 -2.7704 -2.3112 -2.3112 -1.9952 -1.9952 -1.9928 -1.9928 -0.0424 -0.0424 -0.0149 -0.0149 0.1135 0.1135 11.8259 11.8259 13.7313 13.7313 15.4133 15.4133 15.4240 15.4240 k = 0.3158 0.3158 0.3158 ( 1887 PWs) bands (ev): -20.6691 -20.6691 -20.1855 -20.1855 -20.1844 -20.1844 -5.9169 -5.9169 -2.7524 -2.7524 -2.7321 -2.7321 -2.3388 -2.3388 -2.0322 -2.0322 -2.0290 -2.0290 -0.0227 -0.0227 0.0047 0.0047 0.1311 0.1311 11.9280 11.9280 13.7182 13.7182 15.3455 15.3455 15.3570 15.3570 k = 0.3224 0.3224 0.3224 ( 1881 PWs) bands (ev): -20.6469 -20.6469 -20.1929 -20.1929 -20.1919 -20.1919 -5.9684 -5.9684 -2.7165 -2.7165 -2.6952 -2.6952 -2.3650 -2.3650 -2.0680 -2.0680 -2.0638 -2.0638 -0.0027 -0.0027 0.0247 0.0247 0.1486 0.1486 12.0285 12.0285 13.7031 13.7031 15.2778 15.2778 15.2901 15.2901 k = 0.3289 0.3289 0.3289 ( 1878 PWs) bands (ev): -20.6251 -20.6251 -20.2002 -20.2002 -20.1991 -20.1991 -6.0191 -6.0191 -2.6823 -2.6823 -2.6598 -2.6598 -2.3898 -2.3898 -2.1022 -2.1022 -2.0969 -2.0969 0.0176 0.0176 0.0449 0.0449 0.1657 0.1657 12.1271 12.1271 13.6865 13.6865 15.2103 15.2103 15.2234 15.2234 k = 0.3355 0.3355 0.3355 ( 1878 PWs) bands (ev): -20.6037 -20.6037 -20.2074 -20.2074 -20.2062 -20.2062 -6.0690 -6.0690 -2.6502 -2.6502 -2.6263 -2.6263 -2.4134 -2.4134 -2.1348 -2.1348 -2.1281 -2.1281 0.0381 0.0381 0.0654 0.0654 0.1825 0.1825 12.2235 12.2235 13.6690 13.6690 15.1432 15.1432 15.1571 15.1571 k = 0.3421 0.3421 0.3421 ( 1878 PWs) bands (ev): -20.5827 -20.5827 -20.2143 -20.2143 -20.2132 -20.2132 -6.1178 -6.1178 -2.6205 -2.6205 -2.5950 -2.5950 -2.4358 -2.4358 -2.1653 -2.1653 -2.1571 -2.1571 0.0588 0.0588 0.0860 0.0860 0.1989 0.1989 12.3171 12.3171 13.6512 13.6512 15.0768 15.0768 15.0914 15.0914 k = 0.3487 0.3487 0.3487 ( 1881 PWs) bands (ev): -20.5621 -20.5621 -20.2210 -20.2210 -20.2199 -20.2199 -6.1656 -6.1656 -2.5937 -2.5937 -2.5664 -2.5664 -2.4569 -2.4569 -2.1933 -2.1933 -2.1833 -2.1833 0.0796 0.0796 0.1068 0.1068 0.2150 0.2150 12.4074 12.4074 13.6337 13.6337 15.0110 15.0110 15.0264 15.0264 k = 0.3553 0.3553 0.3553 ( 1875 PWs) bands (ev): -20.5421 -20.5421 -20.2275 -20.2275 -20.2263 -20.2263 -6.2121 -6.2121 -2.5704 -2.5704 -2.5411 -2.5411 -2.4767 -2.4767 -2.2182 -2.2182 -2.2062 -2.2062 0.1005 0.1005 0.1276 0.1276 0.2306 0.2306 12.4939 12.4939 13.6175 13.6175 14.9462 14.9462 14.9623 14.9623 k = 0.3618 0.3618 0.3618 ( 1875 PWs) bands (ev): -20.5226 -20.5226 -20.2338 -20.2338 -20.2326 -20.2326 -6.2573 -6.2573 -2.5513 -2.5513 -2.5203 -2.5203 -2.4951 -2.4951 -2.2391 -2.2391 -2.2250 -2.2250 0.1213 0.1213 0.1483 0.1483 0.2458 0.2458 12.5757 12.5757 13.6035 13.6035 14.8826 14.8826 14.8993 14.8993 k = 0.3684 0.3684 0.3684 ( 1887 PWs) bands (ev): -20.5036 -20.5036 -20.2399 -20.2399 -20.2386 -20.2386 -6.3011 -6.3011 -2.5372 -2.5372 -2.5147 -2.5147 -2.5025 -2.5025 -2.2547 -2.2547 -2.2390 -2.2390 0.1419 0.1419 0.1690 0.1690 0.2605 0.2605 12.6517 12.6517 13.5929 13.5929 14.8203 14.8203 14.8377 14.8377 k = 0.3750 0.3750 0.3750 ( 1875 PWs) bands (ev): -20.4853 -20.4853 -20.2457 -20.2457 -20.2444 -20.2444 -6.3434 -6.3434 -2.5303 -2.5303 -2.5288 -2.5288 -2.4940 -2.4940 -2.2641 -2.2641 -2.2473 -2.2473 0.1624 0.1624 0.1895 0.1895 0.2748 0.2748 12.7209 12.7209 13.5870 13.5870 14.7595 14.7595 14.7775 14.7775 k = 0.3816 0.3816 0.3816 ( 1884 PWs) bands (ev): -20.4677 -20.4677 -20.2512 -20.2512 -20.2500 -20.2500 -6.3841 -6.3841 -2.5457 -2.5457 -2.5263 -2.5263 -2.4918 -2.4918 -2.2665 -2.2665 -2.2500 -2.2500 0.1826 0.1826 0.2097 0.2097 0.2885 0.2885 12.7818 12.7818 13.5871 13.5871 14.7005 14.7005 14.7190 14.7190 k = 0.3882 0.3882 0.3882 ( 1884 PWs) bands (ev): -20.4508 -20.4508 -20.2565 -20.2565 -20.2553 -20.2553 -6.4231 -6.4231 -2.5602 -2.5602 -2.5292 -2.5292 -2.4959 -2.4959 -2.2626 -2.2626 -2.2475 -2.2475 0.2024 0.2024 0.2295 0.2295 0.3017 0.3017 12.8333 12.8333 13.5947 13.5947 14.6434 14.6434 14.6625 14.6625 k = 0.3947 0.3947 0.3947 ( 1884 PWs) bands (ev): -20.4346 -20.4346 -20.2616 -20.2616 -20.2603 -20.2603 -6.4604 -6.4604 -2.5737 -2.5737 -2.5363 -2.5363 -2.5050 -2.5050 -2.2539 -2.2539 -2.2407 -2.2407 0.2217 0.2217 0.2488 0.2488 0.3143 0.3143 12.8744 12.8744 13.6106 13.6106 14.5884 14.5884 14.6080 14.6080 k = 0.4013 0.4013 0.4013 ( 1884 PWs) bands (ev): -20.4192 -20.4192 -20.2663 -20.2663 -20.2650 -20.2650 -6.4958 -6.4958 -2.5863 -2.5863 -2.5466 -2.5466 -2.5173 -2.5173 -2.2420 -2.2420 -2.2310 -2.2310 0.2405 0.2405 0.2677 0.2677 0.3263 0.3263 12.9049 12.9049 13.6350 13.6350 14.5357 14.5357 14.5558 14.5558 k = 0.4079 0.4079 0.4079 ( 1878 PWs) bands (ev): -20.4046 -20.4046 -20.2708 -20.2708 -20.2695 -20.2695 -6.5293 -6.5293 -2.5979 -2.5979 -2.5587 -2.5587 -2.5313 -2.5313 -2.2284 -2.2284 -2.2194 -2.2194 0.2585 0.2585 0.2858 0.2858 0.3378 0.3378 12.9255 12.9255 13.6673 13.6673 14.4855 14.4855 14.5061 14.5061 k = 0.4145 0.4145 0.4145 ( 1884 PWs) bands (ev): -20.3908 -20.3908 -20.2751 -20.2751 -20.2737 -20.2737 -6.5608 -6.5608 -2.6087 -2.6087 -2.5719 -2.5719 -2.5461 -2.5461 -2.2142 -2.2142 -2.2069 -2.2069 0.2757 0.2757 0.3032 0.3032 0.3486 0.3486 12.9375 12.9375 13.7062 13.7062 14.4379 14.4379 14.4589 14.4589 k = 0.4211 0.4211 0.4211 ( 1887 PWs) bands (ev): -20.3780 -20.3780 -20.2790 -20.2790 -20.2776 -20.2776 -6.5902 -6.5902 -2.6186 -2.6186 -2.5854 -2.5854 -2.5608 -2.5608 -2.2000 -2.2000 -2.1942 -2.1942 0.2921 0.2921 0.3198 0.3198 0.3588 0.3588 12.9425 12.9425 13.7498 13.7498 14.3932 14.3932 14.4145 14.4145 k = 0.4276 0.4276 0.4276 ( 1881 PWs) bands (ev): -20.3660 -20.3660 -20.2826 -20.2826 -20.2812 -20.2812 -6.6175 -6.6175 -2.6278 -2.6278 -2.5987 -2.5987 -2.5751 -2.5751 -2.1862 -2.1862 -2.1816 -2.1816 0.3074 0.3074 0.3355 0.3355 0.3684 0.3684 12.9423 12.9423 13.7961 13.7961 14.3515 14.3515 14.3731 14.3731 k = 0.4342 0.4342 0.4342 ( 1880 PWs) bands (ev): -20.3550 -20.3550 -20.2859 -20.2859 -20.2845 -20.2845 -6.6426 -6.6426 -2.6361 -2.6361 -2.6115 -2.6115 -2.5886 -2.5886 -2.1731 -2.1731 -2.1695 -2.1695 0.3216 0.3216 0.3501 0.3501 0.3773 0.3773 12.9385 12.9385 13.8435 13.8435 14.3129 14.3129 14.3347 14.3347 k = 0.4408 0.4408 0.4408 ( 1880 PWs) bands (ev): -20.3450 -20.3450 -20.2889 -20.2889 -20.2875 -20.2875 -6.6655 -6.6655 -2.6437 -2.6437 -2.6235 -2.6235 -2.6010 -2.6010 -2.1610 -2.1610 -2.1582 -2.1582 0.3346 0.3346 0.3636 0.3636 0.3855 0.3855 12.9323 12.9323 13.8904 13.8904 14.2776 14.2776 14.2996 14.2996 k = 0.4474 0.4474 0.4474 ( 1880 PWs) bands (ev): -20.3359 -20.3359 -20.2916 -20.2916 -20.2902 -20.2902 -6.6861 -6.6861 -2.6506 -2.6506 -2.6346 -2.6346 -2.6123 -2.6123 -2.1500 -2.1500 -2.1479 -2.1479 0.3464 0.3464 0.3760 0.3760 0.3931 0.3931 12.9249 12.9249 13.9354 13.9354 14.2457 14.2457 14.2678 14.2678 k = 0.4539 0.4539 0.4539 ( 1880 PWs) bands (ev): -20.3279 -20.3279 -20.2940 -20.2940 -20.2926 -20.2926 -6.7045 -6.7045 -2.6567 -2.6567 -2.6447 -2.6447 -2.6223 -2.6223 -2.1401 -2.1401 -2.1386 -2.1386 0.3568 0.3568 0.3870 0.3870 0.4000 0.4000 12.9169 12.9169 13.9775 13.9775 14.2174 14.2174 14.2395 14.2395 k = 0.4605 0.4605 0.4605 ( 1880 PWs) bands (ev): -20.3209 -20.3209 -20.2961 -20.2961 -20.2947 -20.2947 -6.7204 -6.7204 -2.6622 -2.6622 -2.6535 -2.6535 -2.6309 -2.6309 -2.1314 -2.1314 -2.1304 -2.1304 0.3658 0.3658 0.3968 0.3968 0.4061 0.4061 12.9090 12.9090 14.0156 14.0156 14.1929 14.1929 14.2148 14.2148 k = 0.4671 0.4671 0.4671 ( 1880 PWs) bands (ev): -20.3149 -20.3149 -20.2978 -20.2978 -20.2964 -20.2964 -6.7339 -6.7339 -2.6670 -2.6670 -2.6611 -2.6611 -2.6382 -2.6382 -2.1241 -2.1241 -2.1233 -2.1233 0.3733 0.3733 0.4051 0.4051 0.4115 0.4115 12.9017 12.9017 14.0489 14.0489 14.1724 14.1724 14.1937 14.1937 k = 0.4737 0.4737 0.4737 ( 1880 PWs) bands (ev): -20.3101 -20.3101 -20.2992 -20.2992 -20.2979 -20.2979 -6.7451 -6.7451 -2.6711 -2.6711 -2.6674 -2.6674 -2.6440 -2.6440 -2.1180 -2.1180 -2.1176 -2.1176 0.3795 0.3795 0.4121 0.4121 0.4161 0.4161 12.8953 12.8953 14.0763 14.0763 14.1562 14.1562 14.1763 14.1763 k = 0.4803 0.4803 0.4803 ( 1880 PWs) bands (ev): -20.3063 -20.3063 -20.3003 -20.3003 -20.2990 -20.2990 -6.7537 -6.7537 -2.6743 -2.6743 -2.6723 -2.6723 -2.6484 -2.6484 -2.1133 -2.1133 -2.1130 -2.1130 0.3842 0.3842 0.4175 0.4175 0.4197 0.4197 12.8901 12.8901 14.0963 14.0963 14.1455 14.1455 14.1627 14.1627 k = 0.4868 0.4868 0.4868 ( 1880 PWs) bands (ev): -20.3038 -20.3038 -20.3009 -20.3009 -20.2998 -20.2998 -6.7599 -6.7599 -2.6767 -2.6767 -2.6758 -2.6758 -2.6515 -2.6515 -2.1099 -2.1099 -2.1098 -2.1098 0.3876 0.3876 0.4214 0.4214 0.4223 0.4223 12.8863 12.8863 14.1068 14.1068 14.1419 14.1419 14.1530 14.1530 k = 0.4934 0.4934 0.4934 ( 1886 PWs) bands (ev): -20.3028 -20.3028 -20.3007 -20.3007 -20.3003 -20.3003 -6.7637 -6.7637 -2.6782 -2.6782 -2.6780 -2.6780 -2.6533 -2.6533 -2.1079 -2.1079 -2.1078 -2.1078 0.3895 0.3895 0.4237 0.4237 0.4240 0.4240 12.8839 12.8839 14.1092 14.1092 14.1437 14.1437 14.1471 14.1471 k = 0.5000 0.5000 0.5000 ( 1904 PWs) bands (ev): -20.3027 -20.3027 -20.3005 -20.3005 -20.3005 -20.3005 -6.7650 -6.7650 -2.6787 -2.6787 -2.6787 -2.6787 -2.6540 -2.6540 -2.1072 -2.1072 -2.1072 -2.1072 0.3902 0.3902 0.4245 0.4245 0.4245 0.4245 12.8831 12.8831 14.1092 14.1092 14.1452 14.1452 14.1452 14.1452 k = 0.5000 0.5000 0.5000 ( 1904 PWs) bands (ev): -20.3027 -20.3027 -20.3005 -20.3005 -20.3005 -20.3005 -6.7650 -6.7650 -2.6787 -2.6787 -2.6787 -2.6787 -2.6540 -2.6540 -2.1072 -2.1072 -2.1072 -2.1072 0.3902 0.3902 0.4245 0.4245 0.4245 0.4245 12.8831 12.8831 14.1092 14.1092 14.1452 14.1452 14.1452 14.1452 k = 0.4919 0.5000 0.4919 ( 1888 PWs) bands (ev): -20.3028 -20.3028 -20.3007 -20.3007 -20.3003 -20.3003 -6.7637 -6.7637 -2.6783 -2.6783 -2.6779 -2.6779 -2.6533 -2.6533 -2.1082 -2.1082 -2.1076 -2.1076 0.3895 0.3895 0.4236 0.4236 0.4240 0.4240 12.8839 12.8839 14.1093 14.1093 14.1439 14.1439 14.1470 14.1470 k = 0.4839 0.5000 0.4839 ( 1888 PWs) bands (ev): -20.3035 -20.3035 -20.3012 -20.3012 -20.2998 -20.2998 -6.7600 -6.7600 -2.6771 -2.6771 -2.6755 -2.6755 -2.6515 -2.6515 -2.1111 -2.1111 -2.1086 -2.1086 0.3875 0.3875 0.4211 0.4211 0.4226 0.4226 12.8863 12.8863 14.1079 14.1079 14.1407 14.1407 14.1530 14.1530 k = 0.4758 0.5000 0.4758 ( 1884 PWs) bands (ev): -20.3055 -20.3055 -20.3015 -20.3015 -20.2986 -20.2986 -6.7537 -6.7537 -2.6752 -2.6752 -2.6716 -2.6716 -2.6482 -2.6482 -2.1161 -2.1161 -2.1102 -2.1102 0.3841 0.3841 0.4169 0.4169 0.4204 0.4204 12.8902 12.8902 14.1016 14.1016 14.1380 14.1380 14.1648 14.1648 k = 0.4677 0.5000 0.4677 ( 1884 PWs) bands (ev): -20.3085 -20.3085 -20.3018 -20.3018 -20.2969 -20.2969 -6.7450 -6.7450 -2.6728 -2.6728 -2.6663 -2.6663 -2.6433 -2.6433 -2.1231 -2.1231 -2.1126 -2.1126 0.3791 0.3791 0.4111 0.4111 0.4173 0.4173 12.8955 12.8955 14.0883 14.0883 14.1372 14.1372 14.1830 14.1830 k = 0.4597 0.5000 0.4597 ( 1884 PWs) bands (ev): -20.3125 -20.3125 -20.3021 -20.3021 -20.2946 -20.2946 -6.7339 -6.7339 -2.6697 -2.6697 -2.6598 -2.6598 -2.6367 -2.6367 -2.1320 -2.1320 -2.1155 -2.1155 0.3725 0.3725 0.4038 0.4038 0.4135 0.4135 12.9021 12.9021 14.0686 14.0686 14.1381 14.1381 14.2075 14.2075 k = 0.4516 0.5000 0.4516 ( 1880 PWs) bands (ev): -20.3174 -20.3174 -20.3024 -20.3024 -20.2918 -20.2918 -6.7203 -6.7203 -2.6663 -2.6663 -2.6522 -2.6522 -2.6280 -2.6280 -2.1429 -2.1429 -2.1190 -2.1190 0.3641 0.3641 0.3952 0.3952 0.4091 0.4091 12.9098 12.9098 14.0436 14.0436 14.1401 14.1401 14.2380 14.2380 k = 0.4435 0.5000 0.4435 ( 1880 PWs) bands (ev): -20.3231 -20.3231 -20.3029 -20.3029 -20.2885 -20.2885 -6.7043 -6.7043 -2.6624 -2.6624 -2.6436 -2.6436 -2.6173 -2.6173 -2.1558 -2.1558 -2.1231 -2.1231 0.3539 0.3539 0.3853 0.3853 0.4040 0.4040 12.9184 12.9184 14.0141 14.0141 14.1433 14.1433 14.2742 14.2742 k = 0.4355 0.5000 0.4355 ( 1880 PWs) bands (ev): -20.3297 -20.3297 -20.3033 -20.3033 -20.2847 -20.2847 -6.6860 -6.6860 -2.6582 -2.6582 -2.6341 -2.6341 -2.6047 -2.6047 -2.1706 -2.1706 -2.1276 -2.1276 0.3419 0.3419 0.3742 0.3742 0.3985 0.3985 12.9276 12.9276 13.9805 13.9805 14.1476 14.1476 14.3158 14.3158 k = 0.4274 0.5000 0.4274 ( 1880 PWs) bands (ev): -20.3370 -20.3370 -20.3039 -20.3039 -20.2804 -20.2804 -6.6653 -6.6653 -2.6535 -2.6535 -2.6236 -2.6236 -2.5902 -2.5902 -2.1874 -2.1874 -2.1324 -2.1324 0.3281 0.3281 0.3619 0.3619 0.3923 0.3923 12.9371 12.9371 13.9432 13.9432 14.1534 14.1534 14.3629 14.3629 k = 0.4194 0.5000 0.4194 ( 1880 PWs) bands (ev): -20.3452 -20.3452 -20.3045 -20.3045 -20.2757 -20.2757 -6.6424 -6.6424 -2.6485 -2.6485 -2.6120 -2.6120 -2.5741 -2.5741 -2.2061 -2.2061 -2.1374 -2.1374 0.3126 0.3126 0.3486 0.3486 0.3857 0.3857 12.9467 12.9467 13.9025 13.9025 14.1608 14.1608 14.4151 14.4151 k = 0.4113 0.5000 0.4113 ( 1882 PWs) bands (ev): -20.3541 -20.3541 -20.3052 -20.3052 -20.2704 -20.2704 -6.6172 -6.6172 -2.6430 -2.6430 -2.5994 -2.5994 -2.5567 -2.5567 -2.2267 -2.2267 -2.1424 -2.1424 0.2956 0.2956 0.3340 0.3340 0.3785 0.3785 12.9559 12.9559 13.8587 13.8587 14.1704 14.1704 14.4722 14.4722 k = 0.4032 0.5000 0.4032 ( 1886 PWs) bands (ev): -20.3638 -20.3638 -20.3060 -20.3060 -20.2647 -20.2647 -6.5898 -6.5898 -2.6370 -2.6370 -2.5858 -2.5858 -2.5384 -2.5384 -2.2493 -2.2493 -2.1471 -2.1471 0.2773 0.2773 0.3184 0.3184 0.3708 0.3708 12.9644 12.9644 13.8121 13.8121 14.1823 14.1823 14.5342 14.5342 k = 0.3952 0.5000 0.3952 ( 1878 PWs) bands (ev): -20.3742 -20.3742 -20.3067 -20.3067 -20.2586 -20.2586 -6.5603 -6.5603 -2.6306 -2.6306 -2.5711 -2.5711 -2.5194 -2.5194 -2.2736 -2.2736 -2.1512 -2.1512 0.2579 0.2579 0.3016 0.3016 0.3624 0.3624 12.9717 12.9717 13.7630 13.7630 14.1970 14.1970 14.6010 14.6010 k = 0.3871 0.5000 0.3871 ( 1888 PWs) bands (ev): -20.3852 -20.3852 -20.3076 -20.3076 -20.2520 -20.2520 -6.5287 -6.5287 -2.6237 -2.6237 -2.5554 -2.5554 -2.5004 -2.5004 -2.2997 -2.2997 -2.1542 -2.1542 0.2373 0.2373 0.2837 0.2837 0.3535 0.3535 12.9775 12.9775 13.7116 13.7116 14.2148 14.2148 14.6721 14.6721 k = 0.3790 0.5000 0.3790 ( 1888 PWs) bands (ev): -20.3969 -20.3969 -20.3085 -20.3085 -20.2450 -20.2450 -6.4951 -6.4951 -2.6163 -2.6163 -2.5388 -2.5388 -2.4821 -2.4821 -2.3275 -2.3275 -2.1553 -2.1553 0.2160 0.2160 0.2647 0.2647 0.3440 0.3440 12.9814 12.9814 13.6582 13.6582 14.2362 14.2362 14.7475 14.7475 k = 0.3710 0.5000 0.3710 ( 1876 PWs) bands (ev): -20.4092 -20.4092 -20.3094 -20.3094 -20.2376 -20.2376 -6.4595 -6.4595 -2.6083 -2.6083 -2.5214 -2.5214 -2.4654 -2.4654 -2.3568 -2.3568 -2.1538 -2.1538 0.1939 0.1939 0.2446 0.2446 0.3338 0.3338 12.9831 12.9831 13.6029 13.6029 14.2613 14.2613 14.8271 14.8271 k = 0.3629 0.5000 0.3629 ( 1876 PWs) bands (ev): -20.4220 -20.4220 -20.3104 -20.3104 -20.2299 -20.2299 -6.4220 -6.4220 -2.5998 -2.5998 -2.5035 -2.5035 -2.4514 -2.4514 -2.3871 -2.3871 -2.1488 -2.1488 0.1713 0.1713 0.2235 0.2235 0.3230 0.3230 12.9824 12.9824 13.5460 13.5460 14.2905 14.2905 14.9105 14.9105 k = 0.3548 0.5000 0.3548 ( 1876 PWs) bands (ev): -20.4353 -20.4353 -20.3115 -20.3115 -20.2218 -20.2218 -6.3827 -6.3827 -2.5908 -2.5908 -2.4863 -2.4863 -2.4423 -2.4423 -2.4158 -2.4158 -2.1391 -2.1391 0.1482 0.1482 0.2012 0.2012 0.3116 0.3116 12.9789 12.9789 13.4877 13.4877 14.3240 14.3240 14.9976 14.9976 k = 0.3468 0.5000 0.3468 ( 1868 PWs) bands (ev): -20.4491 -20.4491 -20.3126 -20.3126 -20.2133 -20.2133 -6.3416 -6.3416 -2.5812 -2.5812 -2.4784 -2.4784 -2.4479 -2.4479 -2.4256 -2.4256 -2.1242 -2.1242 0.1249 0.1249 0.1780 0.1780 0.2995 0.2995 12.9726 12.9726 13.4281 13.4281 14.3619 14.3619 15.0882 15.0882 k = 0.3387 0.5000 0.3387 ( 1868 PWs) bands (ev): -20.4634 -20.4634 -20.3137 -20.3137 -20.2045 -20.2045 -6.2988 -6.2988 -2.5713 -2.5713 -2.5014 -2.5014 -2.4448 -2.4448 -2.4182 -2.4182 -2.1038 -2.1038 0.1013 0.1013 0.1538 0.1538 0.2867 0.2867 12.9633 12.9633 13.3674 13.3674 14.4043 14.4043 15.1821 15.1821 k = 0.3306 0.5000 0.3306 ( 1880 PWs) bands (ev): -20.4781 -20.4781 -20.3149 -20.3149 -20.1954 -20.1954 -6.2545 -6.2545 -2.5617 -2.5617 -2.5355 -2.5355 -2.4429 -2.4429 -2.4025 -2.4025 -2.0782 -2.0782 0.0776 0.0776 0.1287 0.1287 0.2733 0.2733 12.9512 12.9512 13.3058 13.3058 14.4511 14.4511 15.2790 15.2790 k = 0.3226 0.5000 0.3226 ( 1880 PWs) bands (ev): -20.4931 -20.4931 -20.3161 -20.3161 -20.1861 -20.1861 -6.2086 -6.2086 -2.5771 -2.5771 -2.5471 -2.5471 -2.4480 -2.4480 -2.3813 -2.3813 -2.0477 -2.0477 0.0539 0.0539 0.1027 0.1027 0.2592 0.2592 12.9363 12.9363 13.2433 13.2433 14.5024 14.5024 15.3788 15.3788 k = 0.3145 0.5000 0.3145 ( 1886 PWs) bands (ev): -20.5084 -20.5084 -20.3173 -20.3173 -20.1764 -20.1764 -6.1613 -6.1613 -2.6162 -2.6162 -2.5362 -2.5362 -2.4576 -2.4576 -2.3574 -2.3574 -2.0132 -2.0132 0.0303 0.0303 0.0759 0.0759 0.2444 0.2444 12.9186 12.9186 13.1801 13.1801 14.5580 14.5580 15.4813 15.4813 k = 0.3065 0.5000 0.3065 ( 1886 PWs) bands (ev): -20.5240 -20.5240 -20.3186 -20.3186 -20.1666 -20.1666 -6.1126 -6.1126 -2.6573 -2.6573 -2.5243 -2.5243 -2.4703 -2.4703 -2.3319 -2.3319 -1.9751 -1.9751 0.0068 0.0068 0.0484 0.0484 0.2289 0.2289 12.8984 12.8984 13.1163 13.1163 14.6178 14.6178 15.5861 15.5861 k = 0.2984 0.5000 0.2984 ( 1886 PWs) bands (ev): -20.5399 -20.5399 -20.3199 -20.3199 -20.1565 -20.1565 -6.0626 -6.0626 -2.6998 -2.6998 -2.5129 -2.5129 -2.4844 -2.4844 -2.3052 -2.3052 -1.9341 -1.9341 -0.0167 -0.0167 0.0203 0.0203 0.2128 0.2128 12.8758 12.8758 13.0520 13.0520 14.6817 14.6817 15.6933 15.6933 k = 0.2903 0.5000 0.2903 ( 1886 PWs) bands (ev): -20.5559 -20.5559 -20.3212 -20.3212 -20.1462 -20.1462 -6.0113 -6.0113 -2.7433 -2.7433 -2.5112 -2.5112 -2.4904 -2.4904 -2.2774 -2.2774 -1.8905 -1.8905 -0.0402 -0.0402 -0.0082 -0.0082 0.1959 0.1959 12.8511 12.8511 12.9873 12.9873 14.7494 14.7494 15.8023 15.8023 k = 0.2823 0.5000 0.2823 ( 1886 PWs) bands (ev): -20.5720 -20.5720 -20.3225 -20.3225 -20.1357 -20.1357 -5.9589 -5.9589 -2.7877 -2.7877 -2.5276 -2.5276 -2.4794 -2.4794 -2.2487 -2.2487 -1.8448 -1.8448 -0.0641 -0.0641 -0.0367 -0.0367 0.1783 0.1783 12.8244 12.8244 12.9224 12.9224 14.8207 14.8207 15.9132 15.9132 k = 0.2742 0.5000 0.2742 ( 1882 PWs) bands (ev): -20.5883 -20.5883 -20.3238 -20.3238 -20.1251 -20.1251 -5.9054 -5.9054 -2.8327 -2.8327 -2.5485 -2.5485 -2.4650 -2.4650 -2.2191 -2.2191 -1.7972 -1.7972 -0.0891 -0.0891 -0.0643 -0.0643 0.1601 0.1601 12.7960 12.7960 12.8574 12.8574 14.8955 14.8955 16.0256 16.0256 k = 0.2661 0.5000 0.2661 ( 1882 PWs) bands (ev): -20.6046 -20.6046 -20.3252 -20.3252 -20.1144 -20.1144 -5.8509 -5.8509 -2.8784 -2.8784 -2.5714 -2.5714 -2.4495 -2.4495 -2.1886 -2.1886 -1.7481 -1.7481 -0.1161 -0.1161 -0.0900 -0.0900 0.1411 0.1411 12.7659 12.7659 12.7924 12.7924 14.9735 14.9735 16.1393 16.1393 k = 0.2581 0.5000 0.2581 ( 1882 PWs) bands (ev): -20.6209 -20.6209 -20.3265 -20.3265 -20.1036 -20.1036 -5.7955 -5.7955 -2.9245 -2.9245 -2.5958 -2.5958 -2.4332 -2.4332 -2.1573 -2.1573 -1.6975 -1.6975 -0.1455 -0.1455 -0.1134 -0.1134 0.1215 0.1215 12.7258 12.7258 12.7362 12.7362 15.0547 15.0547 16.2541 16.2541 k = 0.2500 0.5000 0.2500 ( 1882 PWs) bands (ev): -20.6371 -20.6371 -20.3279 -20.3279 -20.0928 -20.0928 -5.7392 -5.7392 -2.9709 -2.9709 -2.6216 -2.6216 -2.4163 -2.4163 -2.1253 -2.1253 -1.6458 -1.6458 -0.1767 -0.1767 -0.1350 -0.1350 0.1011 0.1011 12.6615 12.6615 12.7032 12.7032 15.1387 15.1387 16.3697 16.3697 k = 0.2419 0.5000 0.2419 ( 1894 PWs) bands (ev): -20.6534 -20.6534 -20.3293 -20.3293 -20.0819 -20.0819 -5.6822 -5.6822 -3.0176 -3.0176 -2.6487 -2.6487 -2.3987 -2.3987 -2.0925 -2.0925 -1.5932 -1.5932 -0.2091 -0.2091 -0.1553 -0.1553 0.0800 0.0800 12.5967 12.5967 12.6700 12.6700 15.2255 15.2255 16.4860 16.4860 k = 0.2339 0.5000 0.2339 ( 1894 PWs) bands (ev): -20.6695 -20.6695 -20.3306 -20.3306 -20.0710 -20.0710 -5.6245 -5.6245 -3.0642 -3.0642 -2.6769 -2.6769 -2.3804 -2.3804 -2.0590 -2.0590 -1.5397 -1.5397 -0.2424 -0.2424 -0.1745 -0.1745 0.0582 0.0582 12.5322 12.5322 12.6363 12.6363 15.3148 15.3148 16.6026 16.6026 k = 0.2258 0.5000 0.2258 ( 1894 PWs) bands (ev): -20.6854 -20.6854 -20.3320 -20.3320 -20.0601 -20.0601 -5.5662 -5.5662 -3.1107 -3.1107 -2.7062 -2.7062 -2.3615 -2.3615 -2.0248 -2.0248 -1.4856 -1.4856 -0.2764 -0.2764 -0.1929 -0.1929 0.0357 0.0357 12.4680 12.4680 12.6020 12.6020 15.4065 15.4065 16.7064 16.7064 k = 0.2177 0.5000 0.2177 ( 1892 PWs) bands (ev): -20.7011 -20.7011 -20.3333 -20.3333 -20.0493 -20.0493 -5.5072 -5.5072 -3.1569 -3.1569 -2.7367 -2.7367 -2.3420 -2.3420 -1.9900 -1.9900 -1.4310 -1.4310 -0.3109 -0.3109 -0.2105 -0.2105 0.0126 0.0126 12.4044 12.4044 12.5675 12.5675 15.5005 15.5005 16.6858 16.6858 k = 0.2097 0.5000 0.2097 ( 1892 PWs) bands (ev): -20.7167 -20.7167 -20.3347 -20.3347 -20.0385 -20.0385 -5.4478 -5.4478 -3.2028 -3.2028 -2.7682 -2.7682 -2.3218 -2.3218 -1.9546 -1.9546 -1.3762 -1.3762 -0.3458 -0.3458 -0.2273 -0.2273 -0.0113 -0.0113 12.3413 12.3413 12.5329 12.5329 15.5966 15.5966 16.6630 16.6630 k = 0.2016 0.5000 0.2016 ( 1900 PWs) bands (ev): -20.7320 -20.7320 -20.3360 -20.3360 -20.0279 -20.0279 -5.3880 -5.3880 -3.2481 -3.2481 -2.8007 -2.8007 -2.3012 -2.3012 -1.9187 -1.9187 -1.3213 -1.3213 -0.3811 -0.3811 -0.2434 -0.2434 -0.0358 -0.0358 12.2790 12.2790 12.4983 12.4983 15.6947 15.6947 16.6397 16.6397 k = 0.1935 0.5000 0.1935 ( 1904 PWs) bands (ev): -20.7469 -20.7469 -20.3373 -20.3373 -20.0174 -20.0174 -5.3279 -5.3279 -3.2929 -3.2929 -2.8342 -2.8342 -2.2799 -2.2799 -1.8823 -1.8823 -1.2664 -1.2664 -0.4167 -0.4167 -0.2588 -0.2588 -0.0610 -0.0610 12.2175 12.2175 12.4639 12.4639 15.7947 15.7947 16.6159 16.6159 k = 0.1855 0.5000 0.1855 ( 1896 PWs) bands (ev): -20.7615 -20.7615 -20.3386 -20.3386 -20.0070 -20.0070 -5.2674 -5.2674 -3.3368 -3.3368 -2.8687 -2.8687 -2.2582 -2.2582 -1.8453 -1.8453 -1.2118 -1.2118 -0.4525 -0.4525 -0.2735 -0.2735 -0.0869 -0.0869 12.1570 12.1570 12.4298 12.4298 15.8964 15.8964 16.5917 16.5917 k = 0.1774 0.5000 0.1774 ( 1896 PWs) bands (ev): -20.7757 -20.7757 -20.3398 -20.3398 -19.9969 -19.9969 -5.2066 -5.2066 -3.3798 -3.3798 -2.9042 -2.9042 -2.2359 -2.2359 -1.8080 -1.8080 -1.1576 -1.1576 -0.4884 -0.4884 -0.2875 -0.2875 -0.1134 -0.1134 12.0975 12.0975 12.3962 12.3962 15.9996 15.9996 16.5673 16.5673 k = 0.1694 0.5000 0.1694 ( 1890 PWs) bands (ev): -20.7896 -20.7896 -20.3410 -20.3410 -19.9869 -19.9869 -5.1457 -5.1457 -3.4218 -3.4218 -2.9407 -2.9407 -2.2131 -2.2131 -1.7702 -1.7702 -1.1040 -1.1040 -0.5244 -0.5244 -0.3008 -0.3008 -0.1405 -0.1405 12.0393 12.0393 12.3632 12.3632 16.1044 16.1044 16.5428 16.5428 k = 0.1613 0.5000 0.1613 ( 1890 PWs) bands (ev): -20.8030 -20.8030 -20.3422 -20.3422 -19.9773 -19.9773 -5.0846 -5.0846 -3.4626 -3.4626 -2.9781 -2.9781 -2.1899 -2.1899 -1.7321 -1.7321 -1.0512 -1.0512 -0.5605 -0.5605 -0.3134 -0.3134 -0.1683 -0.1683 11.9823 11.9823 12.3310 12.3310 16.2106 16.2106 16.5183 16.5183 k = 0.1532 0.5000 0.1532 ( 1898 PWs) bands (ev): -20.8160 -20.8160 -20.3434 -20.3434 -19.9679 -19.9679 -5.0235 -5.0235 -3.5023 -3.5023 -3.0164 -3.0164 -2.1663 -2.1663 -1.6938 -1.6938 -0.9994 -0.9994 -0.5964 -0.5964 -0.3254 -0.3254 -0.1967 -0.1967 11.9269 11.9269 12.2996 12.2996 16.3180 16.3180 16.4938 16.4938 k = 0.1452 0.5000 0.1452 ( 1898 PWs) bands (ev): -20.8284 -20.8284 -20.3445 -20.3445 -19.9587 -19.9587 -4.9624 -4.9624 -3.5405 -3.5405 -3.0557 -3.0557 -2.1423 -2.1423 -1.6552 -1.6552 -0.9488 -0.9488 -0.6323 -0.6323 -0.3367 -0.3367 -0.2256 -0.2256 11.8731 11.8731 12.2691 12.2691 16.4265 16.4265 16.4695 16.4695 k = 0.1371 0.5000 0.1371 ( 1898 PWs) bands (ev): -20.8404 -20.8404 -20.3456 -20.3456 -19.9500 -19.9500 -4.9013 -4.9013 -3.5773 -3.5773 -3.0959 -3.0959 -2.1181 -2.1181 -1.6164 -1.6164 -0.8996 -0.8996 -0.6679 -0.6679 -0.3474 -0.3474 -0.2550 -0.2550 11.8210 11.8210 12.2398 12.2398 16.4455 16.4455 16.5362 16.5362 k = 0.1290 0.5000 0.1290 ( 1900 PWs) bands (ev): -20.8518 -20.8518 -20.3466 -20.3466 -19.9415 -19.9415 -4.8403 -4.8403 -3.6125 -3.6125 -3.1370 -3.1370 -2.0937 -2.0937 -1.5775 -1.5775 -0.8520 -0.8520 -0.7031 -0.7031 -0.3575 -0.3575 -0.2849 -0.2849 11.7709 11.7709 12.2116 12.2116 16.4221 16.4221 16.6468 16.6468 k = 0.1210 0.5000 0.1210 ( 1902 PWs) bands (ev): -20.8626 -20.8626 -20.3476 -20.3476 -19.9335 -19.9335 -4.7794 -4.7794 -3.6461 -3.6461 -3.1790 -3.1790 -2.0691 -2.0691 -1.5386 -1.5386 -0.8064 -0.8064 -0.7376 -0.7376 -0.3671 -0.3671 -0.3151 -0.3151 11.7228 11.7228 12.1846 12.1846 16.3992 16.3992 16.7581 16.7581 k = 0.1129 0.5000 0.1129 ( 1900 PWs) bands (ev): -20.8728 -20.8728 -20.3485 -20.3485 -19.9258 -19.9258 -4.7186 -4.7186 -3.6779 -3.6779 -3.2218 -3.2218 -2.0444 -2.0444 -1.4996 -1.4996 -0.7761 -0.7761 -0.7583 -0.7583 -0.3764 -0.3764 -0.3453 -0.3453 11.6769 11.6769 12.1590 12.1590 16.3771 16.3771 16.8701 16.8701 k = 0.1048 0.5000 0.1048 ( 1900 PWs) bands (ev): -20.8825 -20.8825 -20.3494 -20.3494 -19.9186 -19.9186 -4.6582 -4.6582 -3.7078 -3.7078 -3.2656 -3.2656 -2.0198 -2.0198 -1.4608 -1.4608 -0.8069 -0.8069 -0.7192 -0.7192 -0.3877 -0.3877 -0.3733 -0.3733 11.6334 11.6334 12.1348 12.1348 16.3558 16.3558 16.9826 16.9826 k = 0.0968 0.5000 0.0968 ( 1900 PWs) bands (ev): -20.8914 -20.8914 -20.3502 -20.3502 -19.9118 -19.9118 -4.5979 -4.5979 -3.7359 -3.7359 -3.3102 -3.3102 -1.9955 -1.9955 -1.4222 -1.4222 -0.8396 -0.8396 -0.6799 -0.6799 -0.4119 -0.4119 -0.3880 -0.3880 11.5924 11.5924 12.1121 12.1121 16.3355 16.3355 17.0955 17.0955 k = 0.0887 0.5000 0.0887 ( 1896 PWs) bands (ev): -20.8998 -20.8998 -20.3509 -20.3509 -19.9055 -19.9055 -4.5380 -4.5380 -3.7620 -3.7620 -3.3556 -3.3556 -1.9714 -1.9714 -1.3838 -1.3838 -0.8713 -0.8713 -0.6428 -0.6428 -0.4425 -0.4425 -0.3958 -0.3958 11.5541 11.5541 12.0910 12.0910 16.3163 16.3163 17.2085 17.2085 k = 0.0806 0.5000 0.0806 ( 1900 PWs) bands (ev): -20.9074 -20.9074 -20.3517 -20.3517 -19.8997 -19.8997 -4.4783 -4.4783 -3.7861 -3.7861 -3.4019 -3.4019 -1.9479 -1.9479 -1.3460 -1.3460 -0.9020 -0.9020 -0.6085 -0.6085 -0.4738 -0.4738 -0.4022 -0.4022 11.5185 11.5185 12.0715 12.0715 16.2984 16.2984 17.3215 17.3215 k = 0.0726 0.5000 0.0726 ( 1900 PWs) bands (ev): -20.9144 -20.9144 -20.3523 -20.3523 -19.8943 -19.8943 -4.4191 -4.4191 -3.8080 -3.8080 -3.4490 -3.4490 -1.9252 -1.9252 -1.3088 -1.3088 -0.9313 -0.9313 -0.5772 -0.5772 -0.5051 -0.5051 -0.4078 -0.4078 11.4859 11.4859 12.0537 12.0537 16.2817 16.2817 17.4339 17.4339 k = 0.0645 0.5000 0.0645 ( 1896 PWs) bands (ev): -20.9207 -20.9207 -20.3529 -20.3529 -19.8895 -19.8895 -4.3603 -4.3603 -3.8278 -3.8278 -3.4969 -3.4969 -1.9034 -1.9034 -1.2725 -1.2725 -0.9588 -0.9588 -0.5511 -0.5511 -0.5339 -0.5339 -0.4126 -0.4126 11.4563 11.4563 12.0376 12.0376 16.2666 16.2666 17.5456 17.5456 k = 0.0565 0.5000 0.0565 ( 1896 PWs) bands (ev): -20.9263 -20.9263 -20.3534 -20.3534 -19.8852 -19.8852 -4.3019 -4.3019 -3.8454 -3.8454 -3.5456 -3.5456 -1.8829 -1.8829 -1.2374 -1.2374 -0.9843 -0.9843 -0.5687 -0.5687 -0.5216 -0.5216 -0.4166 -0.4166 11.4299 11.4299 12.0233 12.0233 16.2530 16.2530 17.6558 17.6558 k = 0.0484 0.5000 0.0484 ( 1896 PWs) bands (ev): -20.9312 -20.9312 -20.3538 -20.3538 -19.8815 -19.8815 -4.2439 -4.2439 -3.8607 -3.8607 -3.5951 -3.5951 -1.8640 -1.8640 -1.2040 -1.2040 -1.0075 -1.0075 -0.5981 -0.5981 -0.5002 -0.5002 -0.4197 -0.4197 11.4068 11.4068 12.0108 12.0108 16.2410 16.2410 17.7637 17.7637 k = 0.0403 0.5000 0.0403 ( 1888 PWs) bands (ev): -20.9353 -20.9353 -20.3542 -20.3542 -19.8782 -19.8782 -4.1865 -4.1865 -3.8738 -3.8738 -3.6453 -3.6453 -1.8470 -1.8470 -1.1730 -1.1730 -1.0277 -1.0277 -0.6262 -0.6262 -0.4821 -0.4821 -0.4218 -0.4218 11.3871 11.3871 12.0002 12.0002 16.2307 16.2307 17.8679 17.8679 k = 0.0323 0.5000 0.0323 ( 1888 PWs) bands (ev): -20.9387 -20.9387 -20.3545 -20.3545 -19.8756 -19.8756 -4.1296 -4.1296 -3.8845 -3.8845 -3.6963 -3.6963 -1.8324 -1.8324 -1.1454 -1.1454 -1.0443 -1.0443 -0.6522 -0.6522 -0.4679 -0.4679 -0.4226 -0.4226 11.3708 11.3708 11.9915 11.9915 16.2222 16.2222 17.9663 17.9663 k = 0.0242 0.5000 0.0242 ( 1892 PWs) bands (ev): -20.9414 -20.9414 -20.3548 -20.3548 -19.8736 -19.8736 -4.0734 -4.0734 -3.8928 -3.8928 -3.7480 -3.7480 -1.8205 -1.8205 -1.1228 -1.1228 -1.0565 -1.0565 -0.6749 -0.6749 -0.4581 -0.4581 -0.4221 -0.4221 11.3581 11.3581 11.9847 11.9847 16.2155 16.2155 18.0555 18.0555 k = 0.0161 0.5000 0.0161 ( 1888 PWs) bands (ev): -20.9433 -20.9433 -20.3549 -20.3549 -19.8721 -19.8721 -4.0177 -4.0177 -3.8988 -3.8988 -3.8004 -3.8004 -1.8117 -1.8117 -1.1077 -1.1077 -1.0626 -1.0626 -0.6928 -0.6928 -0.4523 -0.4523 -0.4204 -0.4204 11.3489 11.3489 11.9798 11.9798 16.2108 16.2108 18.1296 18.1296 k = 0.0081 0.5000 0.0081 ( 1888 PWs) bands (ev): -20.9444 -20.9444 -20.3550 -20.3550 -19.8712 -19.8712 -3.9628 -3.9628 -3.9025 -3.9025 -3.8532 -3.8532 -1.8063 -1.8063 -1.1013 -1.1013 -1.0629 -1.0629 -0.7045 -0.7045 -0.4495 -0.4495 -0.4187 -0.4187 11.3434 11.3434 11.9769 11.9769 16.2079 16.2079 18.1795 18.1795 k = 0.0000 0.5000-0.0000 ( 1888 PWs) bands (ev): -20.9448 -20.9448 -20.3551 -20.3551 -19.8709 -19.8709 -3.9120 -3.9120 -3.9103 -3.9103 -3.8967 -3.8967 -1.8044 -1.8044 -1.1001 -1.1001 -1.0620 -1.0620 -0.7086 -0.7086 -0.4487 -0.4487 -0.4179 -0.4179 11.3416 11.3416 11.9759 11.9759 16.2069 16.2069 18.1941 18.1941 k = 0.5000 0.5000-0.0000 ( 1924 PWs) bands (ev): -20.4223 -20.4223 -20.3283 -20.3283 -20.3268 -20.3268 -5.3980 -5.3980 -3.5284 -3.5284 -2.7696 -2.7696 -2.1207 -2.1207 -1.2465 -1.2465 -1.2093 -1.2093 -1.0428 -1.0428 -1.0420 -1.0420 0.4044 0.4044 13.4531 13.4531 14.1096 14.1096 14.1321 14.1321 14.2110 14.2110 k = 0.5000 0.5000 0.0114 ( 1924 PWs) bands (ev): -20.4221 -20.4221 -20.3283 -20.3283 -20.3268 -20.3268 -5.4010 -5.4010 -3.5254 -3.5254 -2.7695 -2.7695 -2.1207 -2.1207 -1.2604 -1.2604 -1.2258 -1.2258 -1.0290 -1.0290 -1.0255 -1.0255 0.4044 0.4044 13.4525 13.4525 14.1098 14.1098 14.1323 14.1323 14.2111 14.2111 k = 0.5000 0.5000 0.0227 ( 1924 PWs) bands (ev): -20.4217 -20.4217 -20.3282 -20.3282 -20.3267 -20.3267 -5.4099 -5.4099 -3.5163 -3.5163 -2.7691 -2.7691 -2.1206 -2.1206 -1.2944 -1.2944 -1.2639 -1.2639 -0.9949 -0.9949 -0.9874 -0.9874 0.4044 0.4044 13.4505 13.4505 14.1102 14.1102 14.1328 14.1328 14.2111 14.2111 k = 0.5000 0.5000 0.0341 ( 1916 PWs) bands (ev): -20.4209 -20.4209 -20.3280 -20.3280 -20.3265 -20.3265 -5.4245 -5.4245 -3.5013 -3.5013 -2.7685 -2.7685 -2.1205 -2.1205 -1.3380 -1.3380 -1.3105 -1.3105 -0.9512 -0.9512 -0.9407 -0.9407 0.4045 0.4045 13.4473 13.4473 14.1110 14.1110 14.1335 14.1335 14.2112 14.2112 k = 0.5000 0.5000 0.0455 ( 1900 PWs) bands (ev): -20.4198 -20.4198 -20.3277 -20.3277 -20.3263 -20.3263 -5.4444 -5.4444 -3.4809 -3.4809 -2.7676 -2.7676 -2.1204 -2.1204 -1.3859 -1.3859 -1.3604 -1.3604 -0.9031 -0.9031 -0.8906 -0.8906 0.4046 0.4046 13.4428 13.4428 14.1120 14.1120 14.1346 14.1346 14.2113 14.2113 k = 0.5000 0.5000 0.0568 ( 1900 PWs) bands (ev): -20.4185 -20.4185 -20.3274 -20.3274 -20.3260 -20.3260 -5.4694 -5.4694 -3.4554 -3.4554 -2.7665 -2.7665 -2.1203 -2.1203 -1.4358 -1.4358 -1.4117 -1.4117 -0.8530 -0.8530 -0.8391 -0.8391 0.4047 0.4047 13.4371 13.4371 14.1133 14.1133 14.1358 14.1358 14.2114 14.2114 k = 0.5000 0.5000 0.0682 ( 1900 PWs) bands (ev): -20.4169 -20.4169 -20.3271 -20.3271 -20.3256 -20.3256 -5.4988 -5.4988 -3.4254 -3.4254 -2.7652 -2.7652 -2.1201 -2.1201 -1.4867 -1.4867 -1.4636 -1.4636 -0.8020 -0.8020 -0.7869 -0.7869 0.4048 0.4048 13.4301 13.4301 14.1148 14.1148 14.1374 14.1374 14.2115 14.2115 k = 0.5000 0.5000 0.0795 ( 1900 PWs) bands (ev): -20.4150 -20.4150 -20.3267 -20.3267 -20.3252 -20.3252 -5.5322 -5.5322 -3.3912 -3.3912 -2.7636 -2.7636 -2.1199 -2.1199 -1.5379 -1.5379 -1.5157 -1.5157 -0.7505 -0.7505 -0.7347 -0.7347 0.4050 0.4050 13.4218 13.4218 14.1165 14.1165 14.1391 14.1391 14.2116 14.2116 k = 0.5000 0.5000 0.0909 ( 1892 PWs) bands (ev): -20.4128 -20.4128 -20.3262 -20.3262 -20.3247 -20.3247 -5.5690 -5.5690 -3.3536 -3.3536 -2.7618 -2.7618 -2.1197 -2.1197 -1.5891 -1.5891 -1.5675 -1.5675 -0.6991 -0.6991 -0.6825 -0.6825 0.4052 0.4052 13.4124 13.4124 14.1184 14.1184 14.1411 14.1411 14.2117 14.2117 k = 0.5000 0.5000 0.1023 ( 1884 PWs) bands (ev): -20.4104 -20.4104 -20.3256 -20.3256 -20.3242 -20.3242 -5.6087 -5.6087 -3.3128 -3.3128 -2.7599 -2.7599 -2.1194 -2.1194 -1.6401 -1.6401 -1.6190 -1.6190 -0.6478 -0.6478 -0.6307 -0.6307 0.4054 0.4054 13.4018 13.4018 14.1204 14.1204 14.1432 14.1432 14.2117 14.2117 k = 0.5000 0.5000 0.1136 ( 1892 PWs) bands (ev): -20.4077 -20.4077 -20.3251 -20.3251 -20.3236 -20.3236 -5.6509 -5.6509 -3.2695 -3.2695 -2.7577 -2.7577 -2.1192 -2.1192 -1.6907 -1.6907 -1.6700 -1.6700 -0.5969 -0.5969 -0.5793 -0.5793 0.4055 0.4055 13.3901 13.3901 14.1226 14.1226 14.1454 14.1454 14.2116 14.2116 k = 0.5000 0.5000 0.1250 ( 1892 PWs) bands (ev): -20.4048 -20.4048 -20.3244 -20.3244 -20.3229 -20.3229 -5.6952 -5.6952 -3.2241 -3.2241 -2.7553 -2.7553 -2.1189 -2.1189 -1.7408 -1.7408 -1.7205 -1.7205 -0.5465 -0.5465 -0.5285 -0.5285 0.4058 0.4058 13.3773 13.3773 14.1248 14.1248 14.1477 14.1477 14.2115 14.2115 k = 0.5000 0.5000 0.1364 ( 1876 PWs) bands (ev): -20.4017 -20.4017 -20.3237 -20.3237 -20.3222 -20.3222 -5.7409 -5.7409 -3.1770 -3.1770 -2.7528 -2.7528 -2.1186 -2.1186 -1.7902 -1.7902 -1.7702 -1.7702 -0.4967 -0.4967 -0.4783 -0.4783 0.4060 0.4060 13.3635 13.3635 14.1270 14.1270 14.1500 14.1500 14.2113 14.2113 k = 0.5000 0.5000 0.1477 ( 1880 PWs) bands (ev): -20.3983 -20.3983 -20.3230 -20.3230 -20.3215 -20.3215 -5.7879 -5.7879 -3.1287 -3.1287 -2.7501 -2.7501 -2.1183 -2.1183 -1.8389 -1.8389 -1.8192 -1.8192 -0.4476 -0.4476 -0.4288 -0.4288 0.4063 0.4063 13.3487 13.3487 14.1292 14.1292 14.1523 14.1523 14.2109 14.2109 k = 0.5000 0.5000 0.1591 ( 1880 PWs) bands (ev): -20.3948 -20.3948 -20.3222 -20.3222 -20.3207 -20.3207 -5.8357 -5.8357 -3.0794 -3.0794 -2.7472 -2.7472 -2.1181 -2.1181 -1.8868 -1.8868 -1.8673 -1.8673 -0.3993 -0.3993 -0.3802 -0.3802 0.4066 0.4066 13.3329 13.3329 14.1314 14.1314 14.1546 14.1546 14.2104 14.2104 k = 0.5000 0.5000 0.1705 ( 1880 PWs) bands (ev): -20.3912 -20.3912 -20.3214 -20.3214 -20.3199 -20.3199 -5.8841 -5.8841 -3.0296 -3.0296 -2.7442 -2.7442 -2.1178 -2.1178 -1.9338 -1.9338 -1.9145 -1.9145 -0.3519 -0.3519 -0.3324 -0.3324 0.4069 0.4069 13.3163 13.3163 14.1335 14.1335 14.1568 14.1568 14.2097 14.2097 k = 0.5000 0.5000 0.1818 ( 1880 PWs) bands (ev): -20.3873 -20.3873 -20.3206 -20.3206 -20.3191 -20.3191 -5.9328 -5.9328 -2.9794 -2.9794 -2.7411 -2.7411 -2.1176 -2.1176 -1.9799 -1.9799 -1.9606 -1.9606 -0.3054 -0.3054 -0.2856 -0.2856 0.4072 0.4072 13.2989 13.2989 14.1354 14.1354 14.1589 14.1589 14.2088 14.2088 k = 0.5000 0.5000 0.1932 ( 1884 PWs) bands (ev): -20.3834 -20.3834 -20.3197 -20.3197 -20.3182 -20.3182 -5.9814 -5.9814 -2.9291 -2.9291 -2.7378 -2.7378 -2.1176 -2.1176 -2.0249 -2.0249 -2.0054 -2.0054 -0.2599 -0.2599 -0.2399 -0.2399 0.4075 0.4075 13.2808 13.2808 14.1371 14.1371 14.1608 14.1608 14.2077 14.2077 k = 0.5000 0.5000 0.2045 ( 1884 PWs) bands (ev): -20.3793 -20.3793 -20.3188 -20.3188 -20.3174 -20.3174 -6.0298 -6.0298 -2.8791 -2.8791 -2.7345 -2.7345 -2.1181 -2.1181 -2.0688 -2.0688 -2.0487 -2.0487 -0.2156 -0.2156 -0.1952 -0.1952 0.4078 0.4078 13.2621 13.2621 14.1386 14.1386 14.1625 14.1625 14.2065 14.2065 k = 0.5000 0.5000 0.2159 ( 1884 PWs) bands (ev): -20.3752 -20.3752 -20.3179 -20.3179 -20.3164 -20.3164 -6.0777 -6.0777 -2.8294 -2.8294 -2.7311 -2.7311 -2.1210 -2.1210 -2.1115 -2.1115 -2.0883 -2.0883 -0.1723 -0.1723 -0.1517 -0.1517 0.4081 0.4081 13.2428 13.2428 14.1399 14.1399 14.1639 14.1639 14.2049 14.2049 k = 0.5000 0.5000 0.2273 ( 1884 PWs) bands (ev): -20.3709 -20.3709 -20.3170 -20.3170 -20.3155 -20.3155 -6.1250 -6.1250 -2.7803 -2.7803 -2.7277 -2.7277 -2.1530 -2.1530 -2.1415 -2.1415 -2.1091 -2.1091 -0.1303 -0.1303 -0.1094 -0.1094 0.4085 0.4085 13.2230 13.2230 14.1409 14.1409 14.1652 14.1652 14.2032 14.2032 k = 0.5000 0.5000 0.2386 ( 1876 PWs) bands (ev): -20.3666 -20.3666 -20.3160 -20.3160 -20.3146 -20.3146 -6.1715 -6.1715 -2.7321 -2.7321 -2.7242 -2.7242 -2.1933 -2.1933 -2.1787 -2.1787 -2.1120 -2.1120 -0.0895 -0.0895 -0.0684 -0.0684 0.4088 0.4088 13.2029 13.2029 14.1416 14.1416 14.1662 14.1662 14.2013 14.2013 k = 0.5000 0.5000 0.2500 ( 1876 PWs) bands (ev): -20.3623 -20.3623 -20.3151 -20.3151 -20.3136 -20.3136 -6.2171 -6.2171 -2.7207 -2.7207 -2.6848 -2.6848 -2.2321 -2.2321 -2.2169 -2.2169 -2.1124 -2.1124 -0.0500 -0.0500 -0.0287 -0.0287 0.4092 0.4092 13.1826 13.1826 14.1420 14.1420 14.1668 14.1668 14.1991 14.1991 k = 0.5000 0.5000 0.2614 ( 1876 PWs) bands (ev): -20.3580 -20.3580 -20.3142 -20.3142 -20.3127 -20.3127 -6.2615 -6.2615 -2.7172 -2.7172 -2.6387 -2.6387 -2.2696 -2.2696 -2.2543 -2.2543 -2.1124 -2.1124 -0.0119 -0.0119 0.0096 0.0096 0.4096 0.4096 13.1621 13.1621 14.1421 14.1421 14.1672 14.1672 14.1966 14.1966 k = 0.5000 0.5000 0.2727 ( 1876 PWs) bands (ev): -20.3537 -20.3537 -20.3132 -20.3132 -20.3118 -20.3118 -6.3046 -6.3046 -2.7137 -2.7137 -2.5940 -2.5940 -2.3054 -2.3054 -2.2904 -2.2904 -2.1121 -2.1121 0.0247 0.0247 0.0465 0.0465 0.4099 0.4099 13.1415 13.1415 14.1418 14.1418 14.1674 14.1674 14.1940 14.1940 k = 0.5000 0.5000 0.2841 ( 1880 PWs) bands (ev): -20.3495 -20.3495 -20.3123 -20.3123 -20.3109 -20.3109 -6.3464 -6.3464 -2.7102 -2.7102 -2.5510 -2.5510 -2.3396 -2.3396 -2.3252 -2.3252 -2.1119 -2.1119 0.0598 0.0598 0.0819 0.0819 0.4103 0.4103 13.1211 13.1211 14.1412 14.1412 14.1672 14.1672 14.1912 14.1912 k = 0.5000 0.5000 0.2955 ( 1880 PWs) bands (ev): -20.3453 -20.3453 -20.3114 -20.3114 -20.3099 -20.3099 -6.3866 -6.3866 -2.7068 -2.7068 -2.5101 -2.5101 -2.3717 -2.3717 -2.3584 -2.3584 -2.1115 -2.1115 0.0935 0.0935 0.1158 0.1158 0.4107 0.4107 13.1008 13.1008 14.1403 14.1403 14.1667 14.1667 14.1882 14.1882 k = 0.5000 0.5000 0.3068 ( 1880 PWs) bands (ev): -20.3411 -20.3411 -20.3105 -20.3105 -20.3091 -20.3091 -6.4253 -6.4253 -2.7035 -2.7035 -2.4732 -2.4732 -2.3998 -2.3998 -2.3901 -2.3901 -2.1112 -2.1112 0.1255 0.1255 0.1481 0.1481 0.4111 0.4111 13.0808 13.0808 14.1391 14.1391 14.1660 14.1660 14.1851 14.1851 k = 0.5000 0.5000 0.3182 ( 1888 PWs) bands (ev): -20.3371 -20.3371 -20.3096 -20.3096 -20.3082 -20.3082 -6.4622 -6.4622 -2.7003 -2.7003 -2.4543 -2.4543 -2.4202 -2.4202 -2.4101 -2.4101 -2.1108 -2.1108 0.1559 0.1559 0.1787 0.1787 0.4115 0.4115 13.0612 13.0612 14.1376 14.1376 14.1650 14.1650 14.1818 14.1818 k = 0.5000 0.5000 0.3295 ( 1880 PWs) bands (ev): -20.3332 -20.3332 -20.3088 -20.3088 -20.3073 -20.3073 -6.4973 -6.4973 -2.6971 -2.6971 -2.4712 -2.4712 -2.4487 -2.4487 -2.3847 -2.3847 -2.1104 -2.1104 0.1847 0.1847 0.2078 0.2078 0.4119 0.4119 13.0421 13.0421 14.1358 14.1358 14.1638 14.1638 14.1785 14.1785 k = 0.5000 0.5000 0.3409 ( 1880 PWs) bands (ev): -20.3295 -20.3295 -20.3080 -20.3080 -20.3065 -20.3065 -6.5306 -6.5306 -2.6941 -2.6941 -2.4956 -2.4956 -2.4755 -2.4755 -2.3522 -2.3522 -2.1100 -2.1100 0.2118 0.2118 0.2351 0.2351 0.4123 0.4123 13.0237 13.0237 14.1339 14.1339 14.1625 14.1625 14.1751 14.1751 k = 0.5000 0.5000 0.3523 ( 1880 PWs) bands (ev): -20.3259 -20.3259 -20.3072 -20.3072 -20.3058 -20.3058 -6.5619 -6.5619 -2.6913 -2.6913 -2.5197 -2.5197 -2.5006 -2.5006 -2.3202 -2.3202 -2.1097 -2.1097 0.2371 0.2371 0.2607 0.2607 0.4128 0.4128 13.0060 13.0060 14.1317 14.1317 14.1610 14.1610 14.1717 14.1717 k = 0.5000 0.5000 0.3636 ( 1884 PWs) bands (ev): -20.3225 -20.3225 -20.3064 -20.3064 -20.3050 -20.3050 -6.5912 -6.5912 -2.6886 -2.6886 -2.5426 -2.5426 -2.5239 -2.5239 -2.2899 -2.2899 -2.1093 -2.1093 0.2606 0.2606 0.2845 0.2845 0.4133 0.4133 12.9892 12.9892 14.1294 14.1294 14.1593 14.1593 14.1684 14.1684 k = 0.5000 0.5000 0.3750 ( 1880 PWs) bands (ev): -20.3193 -20.3193 -20.3057 -20.3057 -20.3043 -20.3043 -6.6183 -6.6183 -2.6861 -2.6861 -2.5639 -2.5639 -2.5454 -2.5454 -2.2616 -2.2616 -2.1090 -2.1090 0.2823 0.2823 0.3066 0.3066 0.4138 0.4138 12.9733 12.9733 14.1270 14.1270 14.1577 14.1577 14.1652 14.1652 k = 0.5000 0.5000 0.3864 ( 1880 PWs) bands (ev): -20.3163 -20.3163 -20.3051 -20.3051 -20.3037 -20.3037 -6.6433 -6.6433 -2.6839 -2.6839 -2.5835 -2.5835 -2.5651 -2.5651 -2.2354 -2.2354 -2.1087 -2.1087 0.3021 0.3021 0.3269 0.3269 0.4144 0.4144 12.9585 12.9585 14.1246 14.1246 14.1559 14.1559 14.1621 14.1621 k = 0.5000 0.5000 0.3977 ( 1880 PWs) bands (ev): -20.3136 -20.3136 -20.3045 -20.3045 -20.3031 -20.3031 -6.6661 -6.6661 -2.6819 -2.6819 -2.6014 -2.6014 -2.5830 -2.5830 -2.2114 -2.2114 -2.1084 -2.1084 0.3199 0.3199 0.3452 0.3452 0.4150 0.4150 12.9447 12.9447 14.1221 14.1221 14.1542 14.1542 14.1591 14.1591 k = 0.5000 0.5000 0.4091 ( 1880 PWs) bands (ev): -20.3111 -20.3111 -20.3039 -20.3039 -20.3026 -20.3026 -6.6866 -6.6866 -2.6801 -2.6801 -2.6175 -2.6175 -2.5989 -2.5989 -2.1899 -2.1899 -2.1082 -2.1082 0.3358 0.3358 0.3618 0.3618 0.4158 0.4158 12.9322 12.9322 14.1198 14.1198 14.1526 14.1526 14.1564 14.1564 k = 0.5000 0.5000 0.4205 ( 1880 PWs) bands (ev): -20.3089 -20.3089 -20.3034 -20.3034 -20.3021 -20.3021 -6.7048 -6.7048 -2.6787 -2.6787 -2.6318 -2.6318 -2.6128 -2.6128 -2.1707 -2.1707 -2.1079 -2.1079 0.3496 0.3496 0.3764 0.3764 0.4167 0.4167 12.9210 12.9210 14.1176 14.1176 14.1510 14.1510 14.1539 14.1539 k = 0.5000 0.5000 0.4318 ( 1888 PWs) bands (ev): -20.3070 -20.3070 -20.3029 -20.3029 -20.3017 -20.3017 -6.7207 -6.7207 -2.6777 -2.6777 -2.6442 -2.6442 -2.6247 -2.6247 -2.1540 -2.1540 -2.1078 -2.1078 0.3613 0.3613 0.3891 0.3891 0.4177 0.4177 12.9111 12.9111 14.1155 14.1155 14.1496 14.1496 14.1517 14.1517 k = 0.5000 0.5000 0.4432 ( 1888 PWs) bands (ev): -20.3055 -20.3055 -20.3024 -20.3024 -20.3013 -20.3013 -6.7341 -6.7341 -2.6771 -2.6771 -2.6547 -2.6547 -2.6345 -2.6345 -2.1398 -2.1398 -2.1076 -2.1076 0.3709 0.3709 0.3999 0.3999 0.4190 0.4190 12.9027 12.9027 14.1137 14.1137 14.1483 14.1483 14.1498 14.1498 k = 0.5000 0.5000 0.4545 ( 1888 PWs) bands (ev): -20.3043 -20.3043 -20.3019 -20.3019 -20.3010 -20.3010 -6.7452 -6.7452 -2.6770 -2.6770 -2.6633 -2.6633 -2.6422 -2.6422 -2.1281 -2.1281 -2.1075 -2.1075 0.3784 0.3784 0.4087 0.4087 0.4205 0.4205 12.8957 12.8957 14.1121 14.1121 14.1472 14.1472 14.1481 14.1481 k = 0.5000 0.5000 0.4659 ( 1888 PWs) bands (ev): -20.3035 -20.3035 -20.3014 -20.3014 -20.3008 -20.3008 -6.7538 -6.7538 -2.6773 -2.6773 -2.6700 -2.6700 -2.6478 -2.6478 -2.1189 -2.1189 -2.1073 -2.1073 0.3838 0.3838 0.4156 0.4156 0.4219 0.4219 12.8902 12.8902 14.1109 14.1109 14.1463 14.1463 14.1469 14.1469 k = 0.5000 0.5000 0.4773 ( 1896 PWs) bands (ev): -20.3030 -20.3030 -20.3009 -20.3009 -20.3006 -20.3006 -6.7600 -6.7600 -2.6779 -2.6779 -2.6749 -2.6749 -2.6514 -2.6514 -2.1124 -2.1124 -2.1073 -2.1073 0.3875 0.3875 0.4205 0.4205 0.4232 0.4232 12.8863 12.8863 14.1099 14.1099 14.1457 14.1457 14.1459 14.1459 k = 0.5000 0.5000 0.4886 ( 1896 PWs) bands (ev): -20.3028 -20.3028 -20.3006 -20.3006 -20.3005 -20.3005 -6.7637 -6.7637 -2.6785 -2.6785 -2.6777 -2.6777 -2.6534 -2.6534 -2.1085 -2.1085 -2.1073 -2.1073 0.3895 0.3895 0.4235 0.4235 0.4242 0.4242 12.8839 12.8839 14.1094 14.1094 14.1453 14.1453 14.1454 14.1454 k = 0.5000 0.5000 0.5000 ( 1904 PWs) bands (ev): -20.3027 -20.3027 -20.3005 -20.3005 -20.3005 -20.3005 -6.7650 -6.7650 -2.6787 -2.6787 -2.6787 -2.6787 -2.6540 -2.6540 -2.1072 -2.1072 -2.1072 -2.1072 0.3902 0.3902 0.4245 0.4245 0.4245 0.4245 12.8831 12.8831 14.1092 14.1092 14.1452 14.1452 14.1452 14.1452 Writing output data file AlF3.save init_run : 0.12s CPU 0.23s WALL ( 1 calls) electrons : 57.37s CPU 59.02s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 57.36s CPU 59.02s 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 : 0.01s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.01s CPU 0.02s WALL ( 338 calls) cegterg : 54.66s CPU 55.82s WALL ( 598 calls) Called by sum_band: Called by *egterg: h_psi : 18.42s CPU 20.00s WALL ( 10267 calls) s_psi : 0.98s CPU 1.01s WALL ( 10267 calls) g_psi : 0.06s CPU 0.07s WALL ( 9331 calls) cdiaghg : 32.66s CPU 32.02s WALL ( 9669 calls) cegterg:over : 1.70s CPU 1.72s WALL ( 9331 calls) cegterg:upda : 1.21s CPU 1.30s WALL ( 9331 calls) cegterg:last : 0.48s CPU 0.66s WALL ( 1286 calls) cdiaghg:chol : 1.48s CPU 1.59s WALL ( 9669 calls) cdiaghg:inve : 0.50s CPU 0.61s WALL ( 9669 calls) cdiaghg:para : 1.82s CPU 1.98s WALL ( 19338 calls) Called by h_psi: h_psi:vloc : 15.64s CPU 17.24s WALL ( 10267 calls) h_psi:vnl : 2.74s CPU 2.71s WALL ( 10267 calls) add_vuspsi : 1.29s CPU 1.26s WALL ( 10267 calls) General routines calbec : 1.43s CPU 1.43s WALL ( 10267 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 14.36s CPU 15.87s WALL ( 489404 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.05s CPU 0.17s WALL ( 676 calls) Parallel routines fft_scatter : 9.12s CPU 9.90s WALL ( 489427 calls) PWSCF : 1m 5.14s CPU 1m23.17s WALL This run was terminated on: 19:24:27 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=