Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:13 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: ./PbS.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 18 16 5 346 284 50 Max 19 17 7 349 296 53 Sum 657 577 185 12533 10395 1863 bravais-lattice index = 14 lattice parameter (alat) = 6.2153 a.u. unit-cell volume = 240.0978 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 212.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.215309 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Pb 14.00 207.20000 Pb( 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= 369 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0104167 -0.0000000), wk = 0.0027100 k( 3) = ( 0.0000000 0.0208333 -0.0000000), wk = 0.0027100 k( 4) = ( 0.0000000 0.0312500 -0.0000000), wk = 0.0027100 k( 5) = ( 0.0000000 0.0416667 -0.0000000), wk = 0.0027100 k( 6) = ( 0.0000000 0.0520833 -0.0000000), wk = 0.0027100 k( 7) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0027100 k( 8) = ( 0.0000000 0.0729167 -0.0000000), wk = 0.0027100 k( 9) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0027100 k( 10) = ( 0.0000000 0.0937500 -0.0000000), wk = 0.0027100 k( 11) = ( 0.0000000 0.1041667 -0.0000000), wk = 0.0027100 k( 12) = ( 0.0000000 0.1145833 -0.0000000), wk = 0.0027100 k( 13) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0027100 k( 14) = ( 0.0000000 0.1354167 -0.0000000), wk = 0.0027100 k( 15) = ( 0.0000000 0.1458333 -0.0000000), wk = 0.0027100 k( 16) = ( 0.0000000 0.1562500 -0.0000000), wk = 0.0027100 k( 17) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0027100 k( 18) = ( 0.0000000 0.1770833 -0.0000000), wk = 0.0027100 k( 19) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0027100 k( 20) = ( 0.0000000 0.1979167 -0.0000000), wk = 0.0027100 k( 21) = ( 0.0000000 0.2083333 -0.0000000), wk = 0.0027100 k( 22) = ( 0.0000000 0.2187500 -0.0000000), wk = 0.0027100 k( 23) = ( 0.0000000 0.2291667 -0.0000000), wk = 0.0027100 k( 24) = ( 0.0000000 0.2395833 -0.0000000), wk = 0.0027100 k( 25) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0027100 k( 26) = ( 0.0000000 0.2604167 -0.0000000), wk = 0.0027100 k( 27) = ( 0.0000000 0.2708333 -0.0000000), wk = 0.0027100 k( 28) = ( 0.0000000 0.2812500 -0.0000000), wk = 0.0027100 k( 29) = ( 0.0000000 0.2916667 -0.0000000), wk = 0.0027100 k( 30) = ( 0.0000000 0.3020833 -0.0000000), wk = 0.0027100 k( 31) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0027100 k( 32) = ( 0.0000000 0.3229167 -0.0000000), wk = 0.0027100 k( 33) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0027100 k( 34) = ( 0.0000000 0.3437500 -0.0000000), wk = 0.0027100 k( 35) = ( 0.0000000 0.3541667 -0.0000000), wk = 0.0027100 k( 36) = ( 0.0000000 0.3645833 -0.0000000), wk = 0.0027100 k( 37) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0027100 k( 38) = ( 0.0000000 0.3854167 -0.0000000), wk = 0.0027100 k( 39) = ( 0.0000000 0.3958333 -0.0000000), wk = 0.0027100 k( 40) = ( 0.0000000 0.4062500 -0.0000000), wk = 0.0027100 k( 41) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0027100 k( 42) = ( 0.0000000 0.4270833 -0.0000000), wk = 0.0027100 k( 43) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0027100 k( 44) = ( 0.0000000 0.4479167 -0.0000000), wk = 0.0027100 k( 45) = ( 0.0000000 0.4583333 -0.0000000), wk = 0.0027100 k( 46) = ( 0.0000000 0.4687500 -0.0000000), wk = 0.0027100 k( 47) = ( 0.0000000 0.4791667 -0.0000000), wk = 0.0027100 k( 48) = ( 0.0000000 0.4895833 -0.0000000), wk = 0.0027100 k( 49) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 50) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 51) = ( 0.0104167 0.5000000 -0.0000000), wk = 0.0027100 k( 52) = ( 0.0208333 0.5000000 -0.0000000), wk = 0.0027100 k( 53) = ( 0.0312500 0.5000000 -0.0000000), wk = 0.0027100 k( 54) = ( 0.0416667 0.5000000 -0.0000000), wk = 0.0027100 k( 55) = ( 0.0520833 0.5000000 -0.0000000), wk = 0.0027100 k( 56) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0027100 k( 57) = ( 0.0729167 0.5000000 -0.0000000), wk = 0.0027100 k( 58) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0027100 k( 59) = ( 0.0937500 0.5000000 -0.0000000), wk = 0.0027100 k( 60) = ( 0.1041667 0.5000000 -0.0000000), wk = 0.0027100 k( 61) = ( 0.1145833 0.5000000 -0.0000000), wk = 0.0027100 k( 62) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0027100 k( 63) = ( 0.1354167 0.5000000 -0.0000000), wk = 0.0027100 k( 64) = ( 0.1458333 0.5000000 -0.0000000), wk = 0.0027100 k( 65) = ( 0.1562500 0.5000000 -0.0000000), wk = 0.0027100 k( 66) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0027100 k( 67) = ( 0.1770833 0.5000000 -0.0000000), wk = 0.0027100 k( 68) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0027100 k( 69) = ( 0.1979167 0.5000000 -0.0000000), wk = 0.0027100 k( 70) = ( 0.2083333 0.5000000 -0.0000000), wk = 0.0027100 k( 71) = ( 0.2187500 0.5000000 -0.0000000), wk = 0.0027100 k( 72) = ( 0.2291667 0.5000000 -0.0000000), wk = 0.0027100 k( 73) = ( 0.2395833 0.5000000 -0.0000000), wk = 0.0027100 k( 74) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0027100 k( 75) = ( 0.2604167 0.5000000 -0.0000000), wk = 0.0027100 k( 76) = ( 0.2708333 0.5000000 -0.0000000), wk = 0.0027100 k( 77) = ( 0.2812500 0.5000000 -0.0000000), wk = 0.0027100 k( 78) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0027100 k( 79) = ( 0.3020833 0.5000000 -0.0000000), wk = 0.0027100 k( 80) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0027100 k( 81) = ( 0.3229167 0.5000000 -0.0000000), wk = 0.0027100 k( 82) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0027100 k( 83) = ( 0.3437500 0.5000000 -0.0000000), wk = 0.0027100 k( 84) = ( 0.3541667 0.5000000 -0.0000000), wk = 0.0027100 k( 85) = ( 0.3645833 0.5000000 -0.0000000), wk = 0.0027100 k( 86) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0027100 k( 87) = ( 0.3854167 0.5000000 -0.0000000), wk = 0.0027100 k( 88) = ( 0.3958333 0.5000000 -0.0000000), wk = 0.0027100 k( 89) = ( 0.4062500 0.5000000 -0.0000000), wk = 0.0027100 k( 90) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0027100 k( 91) = ( 0.4270833 0.5000000 -0.0000000), wk = 0.0027100 k( 92) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0027100 k( 93) = ( 0.4479167 0.5000000 -0.0000000), wk = 0.0027100 k( 94) = ( 0.4583333 0.5000000 -0.0000000), wk = 0.0027100 k( 95) = ( 0.4687500 0.5000000 -0.0000000), wk = 0.0027100 k( 96) = ( 0.4791667 0.5000000 -0.0000000), wk = 0.0027100 k( 97) = ( 0.4895833 0.5000000 -0.0000000), wk = 0.0027100 k( 98) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 99) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 100) = ( 0.4926471 0.4926471 -0.0000000), wk = 0.0027100 k( 101) = ( 0.4852941 0.4852941 -0.0000000), wk = 0.0027100 k( 102) = ( 0.4779412 0.4779412 -0.0000000), wk = 0.0027100 k( 103) = ( 0.4705882 0.4705882 -0.0000000), wk = 0.0027100 k( 104) = ( 0.4632353 0.4632353 -0.0000000), wk = 0.0027100 k( 105) = ( 0.4558823 0.4558823 -0.0000000), wk = 0.0027100 k( 106) = ( 0.4485294 0.4485294 -0.0000000), wk = 0.0027100 k( 107) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0027100 k( 108) = ( 0.4338235 0.4338235 -0.0000000), wk = 0.0027100 k( 109) = ( 0.4264706 0.4264706 -0.0000000), wk = 0.0027100 k( 110) = ( 0.4191177 0.4191176 -0.0000000), wk = 0.0027100 k( 111) = ( 0.4117647 0.4117647 -0.0000000), wk = 0.0027100 k( 112) = ( 0.4044118 0.4044118 -0.0000000), wk = 0.0027100 k( 113) = ( 0.3970588 0.3970588 -0.0000000), wk = 0.0027100 k( 114) = ( 0.3897059 0.3897059 -0.0000000), wk = 0.0027100 k( 115) = ( 0.3823529 0.3823529 -0.0000000), wk = 0.0027100 k( 116) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0027100 k( 117) = ( 0.3676471 0.3676471 -0.0000000), wk = 0.0027100 k( 118) = ( 0.3602941 0.3602941 -0.0000000), wk = 0.0027100 k( 119) = ( 0.3529412 0.3529412 -0.0000000), wk = 0.0027100 k( 120) = ( 0.3455882 0.3455882 -0.0000000), wk = 0.0027100 k( 121) = ( 0.3382353 0.3382353 -0.0000000), wk = 0.0027100 k( 122) = ( 0.3308823 0.3308823 -0.0000000), wk = 0.0027100 k( 123) = ( 0.3235294 0.3235294 -0.0000000), wk = 0.0027100 k( 124) = ( 0.3161765 0.3161765 -0.0000000), wk = 0.0027100 k( 125) = ( 0.3088235 0.3088235 -0.0000000), wk = 0.0027100 k( 126) = ( 0.3014706 0.3014706 -0.0000000), wk = 0.0027100 k( 127) = ( 0.2941177 0.2941176 -0.0000000), wk = 0.0027100 k( 128) = ( 0.2867647 0.2867647 -0.0000000), wk = 0.0027100 k( 129) = ( 0.2794118 0.2794118 -0.0000000), wk = 0.0027100 k( 130) = ( 0.2720588 0.2720588 -0.0000000), wk = 0.0027100 k( 131) = ( 0.2647059 0.2647059 -0.0000000), wk = 0.0027100 k( 132) = ( 0.2573529 0.2573529 -0.0000000), wk = 0.0027100 k( 133) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0027100 k( 134) = ( 0.2426471 0.2426471 -0.0000000), wk = 0.0027100 k( 135) = ( 0.2352941 0.2352941 -0.0000000), wk = 0.0027100 k( 136) = ( 0.2279412 0.2279412 -0.0000000), wk = 0.0027100 k( 137) = ( 0.2205882 0.2205882 -0.0000000), wk = 0.0027100 k( 138) = ( 0.2132353 0.2132353 -0.0000000), wk = 0.0027100 k( 139) = ( 0.2058823 0.2058823 -0.0000000), wk = 0.0027100 k( 140) = ( 0.1985294 0.1985294 -0.0000000), wk = 0.0027100 k( 141) = ( 0.1911765 0.1911765 -0.0000000), wk = 0.0027100 k( 142) = ( 0.1838235 0.1838235 -0.0000000), wk = 0.0027100 k( 143) = ( 0.1764706 0.1764706 -0.0000000), wk = 0.0027100 k( 144) = ( 0.1691177 0.1691176 -0.0000000), wk = 0.0027100 k( 145) = ( 0.1617647 0.1617647 -0.0000000), wk = 0.0027100 k( 146) = ( 0.1544118 0.1544118 -0.0000000), wk = 0.0027100 k( 147) = ( 0.1470588 0.1470588 -0.0000000), wk = 0.0027100 k( 148) = ( 0.1397059 0.1397059 -0.0000000), wk = 0.0027100 k( 149) = ( 0.1323529 0.1323529 -0.0000000), wk = 0.0027100 k( 150) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0027100 k( 151) = ( 0.1176471 0.1176471 -0.0000000), wk = 0.0027100 k( 152) = ( 0.1102941 0.1102941 -0.0000000), wk = 0.0027100 k( 153) = ( 0.1029412 0.1029412 -0.0000000), wk = 0.0027100 k( 154) = ( 0.0955882 0.0955882 -0.0000000), wk = 0.0027100 k( 155) = ( 0.0882353 0.0882353 -0.0000000), wk = 0.0027100 k( 156) = ( 0.0808824 0.0808823 -0.0000000), wk = 0.0027100 k( 157) = ( 0.0735294 0.0735294 -0.0000000), wk = 0.0027100 k( 158) = ( 0.0661765 0.0661765 -0.0000000), wk = 0.0027100 k( 159) = ( 0.0588235 0.0588235 -0.0000000), wk = 0.0027100 k( 160) = ( 0.0514706 0.0514706 -0.0000000), wk = 0.0027100 k( 161) = ( 0.0441177 0.0441176 -0.0000000), wk = 0.0027100 k( 162) = ( 0.0367647 0.0367647 -0.0000000), wk = 0.0027100 k( 163) = ( 0.0294118 0.0294118 -0.0000000), wk = 0.0027100 k( 164) = ( 0.0220588 0.0220588 -0.0000000), wk = 0.0027100 k( 165) = ( 0.0147059 0.0147059 -0.0000000), wk = 0.0027100 k( 166) = ( 0.0073529 0.0073529 -0.0000000), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0060241 0.0060241 0.0060241), wk = 0.0027100 k( 170) = ( 0.0120482 0.0120482 0.0120482), wk = 0.0027100 k( 171) = ( 0.0180723 0.0180723 0.0180723), wk = 0.0027100 k( 172) = ( 0.0240964 0.0240964 0.0240964), wk = 0.0027100 k( 173) = ( 0.0301205 0.0301205 0.0301205), wk = 0.0027100 k( 174) = ( 0.0361446 0.0361446 0.0361446), wk = 0.0027100 k( 175) = ( 0.0421687 0.0421687 0.0421687), wk = 0.0027100 k( 176) = ( 0.0481928 0.0481928 0.0481928), wk = 0.0027100 k( 177) = ( 0.0542169 0.0542169 0.0542169), wk = 0.0027100 k( 178) = ( 0.0602410 0.0602410 0.0602410), wk = 0.0027100 k( 179) = ( 0.0662651 0.0662651 0.0662651), wk = 0.0027100 k( 180) = ( 0.0722892 0.0722892 0.0722892), wk = 0.0027100 k( 181) = ( 0.0783133 0.0783132 0.0783132), wk = 0.0027100 k( 182) = ( 0.0843374 0.0843373 0.0843373), wk = 0.0027100 k( 183) = ( 0.0903614 0.0903614 0.0903614), wk = 0.0027100 k( 184) = ( 0.0963855 0.0963855 0.0963855), wk = 0.0027100 k( 185) = ( 0.1024096 0.1024096 0.1024096), wk = 0.0027100 k( 186) = ( 0.1084337 0.1084337 0.1084337), wk = 0.0027100 k( 187) = ( 0.1144578 0.1144578 0.1144578), wk = 0.0027100 k( 188) = ( 0.1204819 0.1204819 0.1204819), wk = 0.0027100 k( 189) = ( 0.1265060 0.1265060 0.1265060), wk = 0.0027100 k( 190) = ( 0.1325301 0.1325301 0.1325301), wk = 0.0027100 k( 191) = ( 0.1385542 0.1385542 0.1385542), wk = 0.0027100 k( 192) = ( 0.1445783 0.1445783 0.1445783), wk = 0.0027100 k( 193) = ( 0.1506024 0.1506024 0.1506024), wk = 0.0027100 k( 194) = ( 0.1566265 0.1566265 0.1566265), wk = 0.0027100 k( 195) = ( 0.1626506 0.1626506 0.1626506), wk = 0.0027100 k( 196) = ( 0.1686747 0.1686747 0.1686747), wk = 0.0027100 k( 197) = ( 0.1746988 0.1746988 0.1746988), wk = 0.0027100 k( 198) = ( 0.1807229 0.1807229 0.1807229), wk = 0.0027100 k( 199) = ( 0.1867470 0.1867470 0.1867470), wk = 0.0027100 k( 200) = ( 0.1927711 0.1927711 0.1927711), wk = 0.0027100 k( 201) = ( 0.1987952 0.1987952 0.1987952), wk = 0.0027100 k( 202) = ( 0.2048193 0.2048193 0.2048193), wk = 0.0027100 k( 203) = ( 0.2108434 0.2108434 0.2108434), wk = 0.0027100 k( 204) = ( 0.2168675 0.2168675 0.2168675), wk = 0.0027100 k( 205) = ( 0.2228916 0.2228916 0.2228916), wk = 0.0027100 k( 206) = ( 0.2289157 0.2289157 0.2289157), wk = 0.0027100 k( 207) = ( 0.2349398 0.2349398 0.2349398), wk = 0.0027100 k( 208) = ( 0.2409639 0.2409639 0.2409639), wk = 0.0027100 k( 209) = ( 0.2469880 0.2469879 0.2469879), wk = 0.0027100 k( 210) = ( 0.2530120 0.2530120 0.2530120), wk = 0.0027100 k( 211) = ( 0.2590361 0.2590361 0.2590361), wk = 0.0027100 k( 212) = ( 0.2650602 0.2650602 0.2650602), wk = 0.0027100 k( 213) = ( 0.2710843 0.2710843 0.2710843), wk = 0.0027100 k( 214) = ( 0.2771084 0.2771084 0.2771084), wk = 0.0027100 k( 215) = ( 0.2831325 0.2831325 0.2831325), wk = 0.0027100 k( 216) = ( 0.2891566 0.2891566 0.2891566), wk = 0.0027100 k( 217) = ( 0.2951807 0.2951807 0.2951807), wk = 0.0027100 k( 218) = ( 0.3012048 0.3012048 0.3012048), wk = 0.0027100 k( 219) = ( 0.3072289 0.3072289 0.3072289), wk = 0.0027100 k( 220) = ( 0.3132530 0.3132530 0.3132530), wk = 0.0027100 k( 221) = ( 0.3192771 0.3192771 0.3192771), wk = 0.0027100 k( 222) = ( 0.3253012 0.3253012 0.3253012), wk = 0.0027100 k( 223) = ( 0.3313253 0.3313253 0.3313253), wk = 0.0027100 k( 224) = ( 0.3373494 0.3373494 0.3373494), wk = 0.0027100 k( 225) = ( 0.3433735 0.3433735 0.3433735), wk = 0.0027100 k( 226) = ( 0.3493976 0.3493976 0.3493976), wk = 0.0027100 k( 227) = ( 0.3554217 0.3554217 0.3554217), wk = 0.0027100 k( 228) = ( 0.3614458 0.3614458 0.3614458), wk = 0.0027100 k( 229) = ( 0.3674699 0.3674699 0.3674699), wk = 0.0027100 k( 230) = ( 0.3734940 0.3734940 0.3734940), wk = 0.0027100 k( 231) = ( 0.3795181 0.3795181 0.3795181), wk = 0.0027100 k( 232) = ( 0.3855422 0.3855422 0.3855422), wk = 0.0027100 k( 233) = ( 0.3915663 0.3915663 0.3915663), wk = 0.0027100 k( 234) = ( 0.3975904 0.3975904 0.3975904), wk = 0.0027100 k( 235) = ( 0.4036145 0.4036145 0.4036145), wk = 0.0027100 k( 236) = ( 0.4096385 0.4096385 0.4096385), wk = 0.0027100 k( 237) = ( 0.4156627 0.4156626 0.4156626), wk = 0.0027100 k( 238) = ( 0.4216867 0.4216867 0.4216867), wk = 0.0027100 k( 239) = ( 0.4277108 0.4277108 0.4277108), wk = 0.0027100 k( 240) = ( 0.4337349 0.4337349 0.4337349), wk = 0.0027100 k( 241) = ( 0.4397590 0.4397590 0.4397590), wk = 0.0027100 k( 242) = ( 0.4457831 0.4457831 0.4457831), wk = 0.0027100 k( 243) = ( 0.4518072 0.4518072 0.4518072), wk = 0.0027100 k( 244) = ( 0.4578313 0.4578313 0.4578313), wk = 0.0027100 k( 245) = ( 0.4638554 0.4638554 0.4638554), wk = 0.0027100 k( 246) = ( 0.4698795 0.4698795 0.4698795), wk = 0.0027100 k( 247) = ( 0.4759036 0.4759036 0.4759036), wk = 0.0027100 k( 248) = ( 0.4819277 0.4819277 0.4819277), wk = 0.0027100 k( 249) = ( 0.4879518 0.4879518 0.4879518), wk = 0.0027100 k( 250) = ( 0.4939759 0.4939759 0.4939759), wk = 0.0027100 k( 251) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 253) = ( 0.4926471 0.5000000 0.4926471), wk = 0.0027100 k( 254) = ( 0.4852941 0.5000000 0.4852941), wk = 0.0027100 k( 255) = ( 0.4779412 0.5000000 0.4779412), wk = 0.0027100 k( 256) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0027100 k( 257) = ( 0.4632353 0.5000000 0.4632353), wk = 0.0027100 k( 258) = ( 0.4558823 0.5000000 0.4558823), wk = 0.0027100 k( 259) = ( 0.4485294 0.5000000 0.4485294), wk = 0.0027100 k( 260) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0027100 k( 261) = ( 0.4338235 0.5000000 0.4338235), wk = 0.0027100 k( 262) = ( 0.4264706 0.5000000 0.4264706), wk = 0.0027100 k( 263) = ( 0.4191177 0.5000000 0.4191176), wk = 0.0027100 k( 264) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0027100 k( 265) = ( 0.4044118 0.5000000 0.4044118), wk = 0.0027100 k( 266) = ( 0.3970588 0.5000000 0.3970588), wk = 0.0027100 k( 267) = ( 0.3897059 0.5000000 0.3897059), wk = 0.0027100 k( 268) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0027100 k( 269) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0027100 k( 270) = ( 0.3676471 0.5000000 0.3676471), wk = 0.0027100 k( 271) = ( 0.3602941 0.5000000 0.3602941), wk = 0.0027100 k( 272) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0027100 k( 273) = ( 0.3455882 0.5000000 0.3455882), wk = 0.0027100 k( 274) = ( 0.3382353 0.5000000 0.3382353), wk = 0.0027100 k( 275) = ( 0.3308823 0.5000000 0.3308823), wk = 0.0027100 k( 276) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0027100 k( 277) = ( 0.3161765 0.5000000 0.3161765), wk = 0.0027100 k( 278) = ( 0.3088235 0.5000000 0.3088235), wk = 0.0027100 k( 279) = ( 0.3014706 0.5000000 0.3014706), wk = 0.0027100 k( 280) = ( 0.2941177 0.5000000 0.2941176), wk = 0.0027100 k( 281) = ( 0.2867647 0.5000000 0.2867647), wk = 0.0027100 k( 282) = ( 0.2794118 0.5000000 0.2794118), wk = 0.0027100 k( 283) = ( 0.2720588 0.5000000 0.2720588), wk = 0.0027100 k( 284) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0027100 k( 285) = ( 0.2573529 0.5000000 0.2573529), wk = 0.0027100 k( 286) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027100 k( 287) = ( 0.2426471 0.5000000 0.2426471), wk = 0.0027100 k( 288) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0027100 k( 289) = ( 0.2279412 0.5000000 0.2279412), wk = 0.0027100 k( 290) = ( 0.2205882 0.5000000 0.2205882), wk = 0.0027100 k( 291) = ( 0.2132353 0.5000000 0.2132353), wk = 0.0027100 k( 292) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0027100 k( 293) = ( 0.1985294 0.5000000 0.1985294), wk = 0.0027100 k( 294) = ( 0.1911765 0.5000000 0.1911765), wk = 0.0027100 k( 295) = ( 0.1838235 0.5000000 0.1838235), wk = 0.0027100 k( 296) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0027100 k( 297) = ( 0.1691177 0.5000000 0.1691176), wk = 0.0027100 k( 298) = ( 0.1617647 0.5000000 0.1617647), wk = 0.0027100 k( 299) = ( 0.1544118 0.5000000 0.1544118), wk = 0.0027100 k( 300) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0027100 k( 301) = ( 0.1397059 0.5000000 0.1397059), wk = 0.0027100 k( 302) = ( 0.1323529 0.5000000 0.1323529), wk = 0.0027100 k( 303) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0027100 k( 304) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0027100 k( 305) = ( 0.1102941 0.5000000 0.1102941), wk = 0.0027100 k( 306) = ( 0.1029412 0.5000000 0.1029412), wk = 0.0027100 k( 307) = ( 0.0955882 0.5000000 0.0955882), wk = 0.0027100 k( 308) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0027100 k( 309) = ( 0.0808824 0.5000000 0.0808823), wk = 0.0027100 k( 310) = ( 0.0735294 0.5000000 0.0735294), wk = 0.0027100 k( 311) = ( 0.0661765 0.5000000 0.0661765), wk = 0.0027100 k( 312) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0027100 k( 313) = ( 0.0514706 0.5000000 0.0514706), wk = 0.0027100 k( 314) = ( 0.0441177 0.5000000 0.0441176), wk = 0.0027100 k( 315) = ( 0.0367647 0.5000000 0.0367647), wk = 0.0027100 k( 316) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0027100 k( 317) = ( 0.0220588 0.5000000 0.0220588), wk = 0.0027100 k( 318) = ( 0.0147059 0.5000000 0.0147059), wk = 0.0027100 k( 319) = ( 0.0073529 0.5000000 0.0073529), wk = 0.0027100 k( 320) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0027100 k( 321) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0027100 k( 322) = ( 0.5000000 0.5000000 0.0104167), wk = 0.0027100 k( 323) = ( 0.5000000 0.5000000 0.0208333), wk = 0.0027100 k( 324) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0027100 k( 325) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0027100 k( 326) = ( 0.5000000 0.5000000 0.0520833), wk = 0.0027100 k( 327) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0027100 k( 328) = ( 0.5000000 0.5000000 0.0729167), wk = 0.0027100 k( 329) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0027100 k( 330) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0027100 k( 331) = ( 0.5000000 0.5000000 0.1041667), wk = 0.0027100 k( 332) = ( 0.5000000 0.5000000 0.1145833), wk = 0.0027100 k( 333) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0027100 k( 334) = ( 0.5000000 0.5000000 0.1354167), wk = 0.0027100 k( 335) = ( 0.5000000 0.5000000 0.1458333), wk = 0.0027100 k( 336) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0027100 k( 337) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0027100 k( 338) = ( 0.5000000 0.5000000 0.1770833), wk = 0.0027100 k( 339) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0027100 k( 340) = ( 0.5000000 0.5000000 0.1979167), wk = 0.0027100 k( 341) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0027100 k( 342) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0027100 k( 343) = ( 0.5000000 0.5000000 0.2291667), wk = 0.0027100 k( 344) = ( 0.5000000 0.5000000 0.2395833), wk = 0.0027100 k( 345) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0027100 k( 346) = ( 0.5000000 0.5000000 0.2604167), wk = 0.0027100 k( 347) = ( 0.5000000 0.5000000 0.2708333), wk = 0.0027100 k( 348) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 0.3020833), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 0.3229167), wk = 0.0027100 k( 353) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0027100 k( 354) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0027100 k( 355) = ( 0.5000000 0.5000000 0.3541667), wk = 0.0027100 k( 356) = ( 0.5000000 0.5000000 0.3645833), wk = 0.0027100 k( 357) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0027100 k( 358) = ( 0.5000000 0.5000000 0.3854167), wk = 0.0027100 k( 359) = ( 0.5000000 0.5000000 0.3958333), wk = 0.0027100 k( 360) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0027100 k( 361) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0027100 k( 362) = ( 0.5000000 0.5000000 0.4270833), wk = 0.0027100 k( 363) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0027100 k( 364) = ( 0.5000000 0.5000000 0.4479167), wk = 0.0027100 k( 365) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0027100 k( 366) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0027100 k( 367) = ( 0.5000000 0.5000000 0.4791667), wk = 0.0027100 k( 368) = ( 0.5000000 0.5000000 0.4895833), wk = 0.0027100 k( 369) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 2) = ( 0.0000000 0.0104167 0.0000000), wk = 0.0027100 k( 3) = ( 0.0000000 0.0208333 0.0000000), wk = 0.0027100 k( 4) = ( 0.0000000 0.0312500 0.0000000), wk = 0.0027100 k( 5) = ( 0.0000000 0.0416667 0.0000000), wk = 0.0027100 k( 6) = ( 0.0000000 0.0520833 0.0000000), wk = 0.0027100 k( 7) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0027100 k( 8) = ( 0.0000000 0.0729167 0.0000000), wk = 0.0027100 k( 9) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0027100 k( 10) = ( 0.0000000 0.0937500 0.0000000), wk = 0.0027100 k( 11) = ( 0.0000000 0.1041667 0.0000000), wk = 0.0027100 k( 12) = ( 0.0000000 0.1145833 0.0000000), wk = 0.0027100 k( 13) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0027100 k( 14) = ( 0.0000000 0.1354167 0.0000000), wk = 0.0027100 k( 15) = ( 0.0000000 0.1458333 0.0000000), wk = 0.0027100 k( 16) = ( 0.0000000 0.1562500 0.0000000), wk = 0.0027100 k( 17) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0027100 k( 18) = ( 0.0000000 0.1770833 0.0000000), wk = 0.0027100 k( 19) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0027100 k( 20) = ( 0.0000000 0.1979167 0.0000000), wk = 0.0027100 k( 21) = ( 0.0000000 0.2083333 0.0000000), wk = 0.0027100 k( 22) = ( 0.0000000 0.2187500 0.0000000), wk = 0.0027100 k( 23) = ( 0.0000000 0.2291667 0.0000000), wk = 0.0027100 k( 24) = ( 0.0000000 0.2395833 0.0000000), wk = 0.0027100 k( 25) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0027100 k( 26) = ( 0.0000000 0.2604167 0.0000000), wk = 0.0027100 k( 27) = ( 0.0000000 0.2708333 0.0000000), wk = 0.0027100 k( 28) = ( 0.0000000 0.2812500 0.0000000), wk = 0.0027100 k( 29) = ( 0.0000000 0.2916667 0.0000000), wk = 0.0027100 k( 30) = ( 0.0000000 0.3020833 0.0000000), wk = 0.0027100 k( 31) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0027100 k( 32) = ( 0.0000000 0.3229167 0.0000000), wk = 0.0027100 k( 33) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0027100 k( 34) = ( 0.0000000 0.3437500 0.0000000), wk = 0.0027100 k( 35) = ( 0.0000000 0.3541667 0.0000000), wk = 0.0027100 k( 36) = ( 0.0000000 0.3645833 0.0000000), wk = 0.0027100 k( 37) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0027100 k( 38) = ( 0.0000000 0.3854167 0.0000000), wk = 0.0027100 k( 39) = ( 0.0000000 0.3958333 0.0000000), wk = 0.0027100 k( 40) = ( 0.0000000 0.4062500 0.0000000), wk = 0.0027100 k( 41) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0027100 k( 42) = ( 0.0000000 0.4270833 0.0000000), wk = 0.0027100 k( 43) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0027100 k( 44) = ( 0.0000000 0.4479167 0.0000000), wk = 0.0027100 k( 45) = ( 0.0000000 0.4583333 0.0000000), wk = 0.0027100 k( 46) = ( 0.0000000 0.4687500 0.0000000), wk = 0.0027100 k( 47) = ( 0.0000000 0.4791667 0.0000000), wk = 0.0027100 k( 48) = ( 0.0000000 0.4895833 0.0000000), wk = 0.0027100 k( 49) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027100 k( 50) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027100 k( 51) = ( 0.0104167 0.5000000 0.0000000), wk = 0.0027100 k( 52) = ( 0.0208333 0.5000000 0.0000000), wk = 0.0027100 k( 53) = ( 0.0312500 0.5000000 0.0000000), wk = 0.0027100 k( 54) = ( 0.0416667 0.5000000 0.0000000), wk = 0.0027100 k( 55) = ( 0.0520833 0.5000000 0.0000000), wk = 0.0027100 k( 56) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0027100 k( 57) = ( 0.0729167 0.5000000 0.0000000), wk = 0.0027100 k( 58) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0027100 k( 59) = ( 0.0937500 0.5000000 0.0000000), wk = 0.0027100 k( 60) = ( 0.1041667 0.5000000 0.0000000), wk = 0.0027100 k( 61) = ( 0.1145833 0.5000000 0.0000000), wk = 0.0027100 k( 62) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0027100 k( 63) = ( 0.1354167 0.5000000 0.0000000), wk = 0.0027100 k( 64) = ( 0.1458333 0.5000000 0.0000000), wk = 0.0027100 k( 65) = ( 0.1562500 0.5000000 0.0000000), wk = 0.0027100 k( 66) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0027100 k( 67) = ( 0.1770833 0.5000000 0.0000000), wk = 0.0027100 k( 68) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0027100 k( 69) = ( 0.1979167 0.5000000 0.0000000), wk = 0.0027100 k( 70) = ( 0.2083333 0.5000000 0.0000000), wk = 0.0027100 k( 71) = ( 0.2187500 0.5000000 0.0000000), wk = 0.0027100 k( 72) = ( 0.2291667 0.5000000 0.0000000), wk = 0.0027100 k( 73) = ( 0.2395833 0.5000000 0.0000000), wk = 0.0027100 k( 74) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0027100 k( 75) = ( 0.2604167 0.5000000 0.0000000), wk = 0.0027100 k( 76) = ( 0.2708333 0.5000000 0.0000000), wk = 0.0027100 k( 77) = ( 0.2812500 0.5000000 0.0000000), wk = 0.0027100 k( 78) = ( 0.2916667 0.5000000 -0.0000000), wk = 0.0027100 k( 79) = ( 0.3020833 0.5000000 0.0000000), wk = 0.0027100 k( 80) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0027100 k( 81) = ( 0.3229167 0.5000000 0.0000000), wk = 0.0027100 k( 82) = ( 0.3333333 0.5000000 0.0000000), wk = 0.0027100 k( 83) = ( 0.3437500 0.5000000 0.0000000), wk = 0.0027100 k( 84) = ( 0.3541667 0.5000000 0.0000000), wk = 0.0027100 k( 85) = ( 0.3645833 0.5000000 0.0000000), wk = 0.0027100 k( 86) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0027100 k( 87) = ( 0.3854167 0.5000000 0.0000000), wk = 0.0027100 k( 88) = ( 0.3958333 0.5000000 0.0000000), wk = 0.0027100 k( 89) = ( 0.4062500 0.5000000 0.0000000), wk = 0.0027100 k( 90) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0027100 k( 91) = ( 0.4270833 0.5000000 -0.0000000), wk = 0.0027100 k( 92) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0027100 k( 93) = ( 0.4479167 0.5000000 0.0000000), wk = 0.0027100 k( 94) = ( 0.4583333 0.5000000 0.0000000), wk = 0.0027100 k( 95) = ( 0.4687500 0.5000000 0.0000000), wk = 0.0027100 k( 96) = ( 0.4791667 0.5000000 0.0000000), wk = 0.0027100 k( 97) = ( 0.4895833 0.5000000 0.0000000), wk = 0.0027100 k( 98) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 99) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 100) = ( 0.4926471 0.4926471 0.0000000), wk = 0.0027100 k( 101) = ( 0.4852941 0.4852941 0.0000000), wk = 0.0027100 k( 102) = ( 0.4779412 0.4779412 0.0000000), wk = 0.0027100 k( 103) = ( 0.4705882 0.4705882 0.0000000), wk = 0.0027100 k( 104) = ( 0.4632353 0.4632353 0.0000000), wk = 0.0027100 k( 105) = ( 0.4558823 0.4558823 0.0000000), wk = 0.0027100 k( 106) = ( 0.4485294 0.4485294 0.0000000), wk = 0.0027100 k( 107) = ( 0.4411765 0.4411765 -0.0000000), wk = 0.0027100 k( 108) = ( 0.4338235 0.4338235 0.0000000), wk = 0.0027100 k( 109) = ( 0.4264706 0.4264706 0.0000000), wk = 0.0027100 k( 110) = ( 0.4191177 0.4191177 0.0000000), wk = 0.0027100 k( 111) = ( 0.4117647 0.4117647 0.0000000), wk = 0.0027100 k( 112) = ( 0.4044118 0.4044118 0.0000000), wk = 0.0027100 k( 113) = ( 0.3970588 0.3970588 0.0000000), wk = 0.0027100 k( 114) = ( 0.3897059 0.3897059 0.0000000), wk = 0.0027100 k( 115) = ( 0.3823529 0.3823529 0.0000000), wk = 0.0027100 k( 116) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0027100 k( 117) = ( 0.3676471 0.3676471 0.0000000), wk = 0.0027100 k( 118) = ( 0.3602941 0.3602941 0.0000000), wk = 0.0027100 k( 119) = ( 0.3529412 0.3529412 0.0000000), wk = 0.0027100 k( 120) = ( 0.3455882 0.3455882 0.0000000), wk = 0.0027100 k( 121) = ( 0.3382353 0.3382353 0.0000000), wk = 0.0027100 k( 122) = ( 0.3308823 0.3308823 0.0000000), wk = 0.0027100 k( 123) = ( 0.3235294 0.3235294 0.0000000), wk = 0.0027100 k( 124) = ( 0.3161765 0.3161765 0.0000000), wk = 0.0027100 k( 125) = ( 0.3088235 0.3088235 0.0000000), wk = 0.0027100 k( 126) = ( 0.3014706 0.3014706 0.0000000), wk = 0.0027100 k( 127) = ( 0.2941177 0.2941177 0.0000000), wk = 0.0027100 k( 128) = ( 0.2867647 0.2867647 0.0000000), wk = 0.0027100 k( 129) = ( 0.2794118 0.2794118 0.0000000), wk = 0.0027100 k( 130) = ( 0.2720588 0.2720588 0.0000000), wk = 0.0027100 k( 131) = ( 0.2647059 0.2647059 0.0000000), wk = 0.0027100 k( 132) = ( 0.2573529 0.2573529 0.0000000), wk = 0.0027100 k( 133) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0027100 k( 134) = ( 0.2426471 0.2426471 0.0000000), wk = 0.0027100 k( 135) = ( 0.2352941 0.2352941 0.0000000), wk = 0.0027100 k( 136) = ( 0.2279412 0.2279412 0.0000000), wk = 0.0027100 k( 137) = ( 0.2205882 0.2205882 0.0000000), wk = 0.0027100 k( 138) = ( 0.2132353 0.2132353 -0.0000000), wk = 0.0027100 k( 139) = ( 0.2058823 0.2058823 0.0000000), wk = 0.0027100 k( 140) = ( 0.1985294 0.1985294 0.0000000), wk = 0.0027100 k( 141) = ( 0.1911765 0.1911765 0.0000000), wk = 0.0027100 k( 142) = ( 0.1838235 0.1838235 0.0000000), wk = 0.0027100 k( 143) = ( 0.1764706 0.1764706 0.0000000), wk = 0.0027100 k( 144) = ( 0.1691177 0.1691177 0.0000000), wk = 0.0027100 k( 145) = ( 0.1617647 0.1617647 0.0000000), wk = 0.0027100 k( 146) = ( 0.1544118 0.1544118 0.0000000), wk = 0.0027100 k( 147) = ( 0.1470588 0.1470588 0.0000000), wk = 0.0027100 k( 148) = ( 0.1397059 0.1397059 0.0000000), wk = 0.0027100 k( 149) = ( 0.1323529 0.1323529 0.0000000), wk = 0.0027100 k( 150) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0027100 k( 151) = ( 0.1176471 0.1176471 0.0000000), wk = 0.0027100 k( 152) = ( 0.1102941 0.1102941 0.0000000), wk = 0.0027100 k( 153) = ( 0.1029412 0.1029412 0.0000000), wk = 0.0027100 k( 154) = ( 0.0955882 0.0955882 0.0000000), wk = 0.0027100 k( 155) = ( 0.0882353 0.0882353 0.0000000), wk = 0.0027100 k( 156) = ( 0.0808824 0.0808824 0.0000000), wk = 0.0027100 k( 157) = ( 0.0735294 0.0735294 0.0000000), wk = 0.0027100 k( 158) = ( 0.0661765 0.0661765 0.0000000), wk = 0.0027100 k( 159) = ( 0.0588235 0.0588235 0.0000000), wk = 0.0027100 k( 160) = ( 0.0514706 0.0514706 0.0000000), wk = 0.0027100 k( 161) = ( 0.0441177 0.0441177 -0.0000000), wk = 0.0027100 k( 162) = ( 0.0367647 0.0367647 0.0000000), wk = 0.0027100 k( 163) = ( 0.0294118 0.0294118 0.0000000), wk = 0.0027100 k( 164) = ( 0.0220588 0.0220588 0.0000000), wk = 0.0027100 k( 165) = ( 0.0147059 0.0147059 0.0000000), wk = 0.0027100 k( 166) = ( 0.0073529 0.0073529 0.0000000), wk = 0.0027100 k( 167) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 168) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027100 k( 169) = ( 0.0060241 0.0060241 0.0060241), wk = 0.0027100 k( 170) = ( 0.0120482 0.0120482 0.0120482), wk = 0.0027100 k( 171) = ( 0.0180723 0.0180723 0.0180723), wk = 0.0027100 k( 172) = ( 0.0240964 0.0240964 0.0240964), wk = 0.0027100 k( 173) = ( 0.0301205 0.0301205 0.0301205), wk = 0.0027100 k( 174) = ( 0.0361446 0.0361446 0.0361446), wk = 0.0027100 k( 175) = ( 0.0421687 0.0421687 0.0421687), wk = 0.0027100 k( 176) = ( 0.0481928 0.0481928 0.0481928), wk = 0.0027100 k( 177) = ( 0.0542169 0.0542169 0.0542169), wk = 0.0027100 k( 178) = ( 0.0602410 0.0602410 0.0602410), wk = 0.0027100 k( 179) = ( 0.0662651 0.0662651 0.0662651), wk = 0.0027100 k( 180) = ( 0.0722892 0.0722892 0.0722892), wk = 0.0027100 k( 181) = ( 0.0783133 0.0783133 0.0783133), wk = 0.0027100 k( 182) = ( 0.0843374 0.0843374 0.0843374), wk = 0.0027100 k( 183) = ( 0.0903614 0.0903614 0.0903614), wk = 0.0027100 k( 184) = ( 0.0963855 0.0963855 0.0963855), wk = 0.0027100 k( 185) = ( 0.1024096 0.1024096 0.1024096), wk = 0.0027100 k( 186) = ( 0.1084337 0.1084337 0.1084337), wk = 0.0027100 k( 187) = ( 0.1144578 0.1144578 0.1144578), wk = 0.0027100 k( 188) = ( 0.1204819 0.1204819 0.1204819), wk = 0.0027100 k( 189) = ( 0.1265060 0.1265060 0.1265060), wk = 0.0027100 k( 190) = ( 0.1325301 0.1325301 0.1325301), wk = 0.0027100 k( 191) = ( 0.1385542 0.1385542 0.1385542), wk = 0.0027100 k( 192) = ( 0.1445783 0.1445783 0.1445783), wk = 0.0027100 k( 193) = ( 0.1506024 0.1506024 0.1506024), wk = 0.0027100 k( 194) = ( 0.1566265 0.1566265 0.1566265), wk = 0.0027100 k( 195) = ( 0.1626506 0.1626506 0.1626506), wk = 0.0027100 k( 196) = ( 0.1686747 0.1686747 0.1686747), wk = 0.0027100 k( 197) = ( 0.1746988 0.1746988 0.1746988), wk = 0.0027100 k( 198) = ( 0.1807229 0.1807229 0.1807229), wk = 0.0027100 k( 199) = ( 0.1867470 0.1867470 0.1867470), wk = 0.0027100 k( 200) = ( 0.1927711 0.1927711 0.1927711), wk = 0.0027100 k( 201) = ( 0.1987952 0.1987952 0.1987952), wk = 0.0027100 k( 202) = ( 0.2048193 0.2048193 0.2048193), wk = 0.0027100 k( 203) = ( 0.2108434 0.2108434 0.2108434), wk = 0.0027100 k( 204) = ( 0.2168675 0.2168675 0.2168675), wk = 0.0027100 k( 205) = ( 0.2228916 0.2228916 0.2228916), wk = 0.0027100 k( 206) = ( 0.2289157 0.2289157 0.2289157), wk = 0.0027100 k( 207) = ( 0.2349398 0.2349398 0.2349398), wk = 0.0027100 k( 208) = ( 0.2409639 0.2409639 0.2409639), wk = 0.0027100 k( 209) = ( 0.2469880 0.2469880 0.2469880), wk = 0.0027100 k( 210) = ( 0.2530120 0.2530120 0.2530120), wk = 0.0027100 k( 211) = ( 0.2590361 0.2590361 0.2590361), wk = 0.0027100 k( 212) = ( 0.2650602 0.2650602 0.2650602), wk = 0.0027100 k( 213) = ( 0.2710843 0.2710843 0.2710843), wk = 0.0027100 k( 214) = ( 0.2771084 0.2771084 0.2771084), wk = 0.0027100 k( 215) = ( 0.2831325 0.2831325 0.2831325), wk = 0.0027100 k( 216) = ( 0.2891566 0.2891566 0.2891566), wk = 0.0027100 k( 217) = ( 0.2951807 0.2951807 0.2951807), wk = 0.0027100 k( 218) = ( 0.3012048 0.3012048 0.3012048), wk = 0.0027100 k( 219) = ( 0.3072289 0.3072289 0.3072289), wk = 0.0027100 k( 220) = ( 0.3132530 0.3132530 0.3132530), wk = 0.0027100 k( 221) = ( 0.3192771 0.3192771 0.3192771), wk = 0.0027100 k( 222) = ( 0.3253012 0.3253012 0.3253012), wk = 0.0027100 k( 223) = ( 0.3313253 0.3313253 0.3313253), wk = 0.0027100 k( 224) = ( 0.3373494 0.3373494 0.3373494), wk = 0.0027100 k( 225) = ( 0.3433735 0.3433735 0.3433735), wk = 0.0027100 k( 226) = ( 0.3493976 0.3493976 0.3493976), wk = 0.0027100 k( 227) = ( 0.3554217 0.3554217 0.3554217), wk = 0.0027100 k( 228) = ( 0.3614458 0.3614458 0.3614458), wk = 0.0027100 k( 229) = ( 0.3674699 0.3674699 0.3674699), wk = 0.0027100 k( 230) = ( 0.3734940 0.3734940 0.3734940), wk = 0.0027100 k( 231) = ( 0.3795181 0.3795181 0.3795181), wk = 0.0027100 k( 232) = ( 0.3855422 0.3855422 0.3855422), wk = 0.0027100 k( 233) = ( 0.3915663 0.3915663 0.3915663), wk = 0.0027100 k( 234) = ( 0.3975904 0.3975904 0.3975904), wk = 0.0027100 k( 235) = ( 0.4036145 0.4036145 0.4036145), wk = 0.0027100 k( 236) = ( 0.4096385 0.4096385 0.4096385), wk = 0.0027100 k( 237) = ( 0.4156627 0.4156627 0.4156627), wk = 0.0027100 k( 238) = ( 0.4216867 0.4216867 0.4216867), wk = 0.0027100 k( 239) = ( 0.4277108 0.4277108 0.4277108), wk = 0.0027100 k( 240) = ( 0.4337349 0.4337349 0.4337349), wk = 0.0027100 k( 241) = ( 0.4397590 0.4397590 0.4397590), wk = 0.0027100 k( 242) = ( 0.4457831 0.4457831 0.4457831), wk = 0.0027100 k( 243) = ( 0.4518072 0.4518072 0.4518072), wk = 0.0027100 k( 244) = ( 0.4578313 0.4578313 0.4578313), wk = 0.0027100 k( 245) = ( 0.4638554 0.4638554 0.4638554), wk = 0.0027100 k( 246) = ( 0.4698795 0.4698795 0.4698795), wk = 0.0027100 k( 247) = ( 0.4759036 0.4759036 0.4759036), wk = 0.0027100 k( 248) = ( 0.4819277 0.4819277 0.4819277), wk = 0.0027100 k( 249) = ( 0.4879518 0.4879518 0.4879518), wk = 0.0027100 k( 250) = ( 0.4939759 0.4939759 0.4939759), wk = 0.0027100 k( 251) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 252) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 k( 253) = ( 0.4926471 0.5000000 0.4926471), wk = 0.0027100 k( 254) = ( 0.4852941 0.5000000 0.4852941), wk = 0.0027100 k( 255) = ( 0.4779412 0.5000000 0.4779412), wk = 0.0027100 k( 256) = ( 0.4705882 0.5000000 0.4705882), wk = 0.0027100 k( 257) = ( 0.4632353 0.5000000 0.4632353), wk = 0.0027100 k( 258) = ( 0.4558823 0.5000000 0.4558823), wk = 0.0027100 k( 259) = ( 0.4485294 0.5000000 0.4485294), wk = 0.0027100 k( 260) = ( 0.4411765 0.5000000 0.4411765), wk = 0.0027100 k( 261) = ( 0.4338235 0.5000000 0.4338235), wk = 0.0027100 k( 262) = ( 0.4264706 0.5000000 0.4264706), wk = 0.0027100 k( 263) = ( 0.4191177 0.5000000 0.4191177), wk = 0.0027100 k( 264) = ( 0.4117647 0.5000000 0.4117647), wk = 0.0027100 k( 265) = ( 0.4044118 0.5000000 0.4044118), wk = 0.0027100 k( 266) = ( 0.3970588 0.5000000 0.3970588), wk = 0.0027100 k( 267) = ( 0.3897059 0.5000000 0.3897059), wk = 0.0027100 k( 268) = ( 0.3823529 0.5000000 0.3823529), wk = 0.0027100 k( 269) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0027100 k( 270) = ( 0.3676471 0.5000000 0.3676471), wk = 0.0027100 k( 271) = ( 0.3602941 0.5000000 0.3602941), wk = 0.0027100 k( 272) = ( 0.3529412 0.5000000 0.3529412), wk = 0.0027100 k( 273) = ( 0.3455882 0.5000000 0.3455882), wk = 0.0027100 k( 274) = ( 0.3382353 0.5000000 0.3382353), wk = 0.0027100 k( 275) = ( 0.3308823 0.5000000 0.3308823), wk = 0.0027100 k( 276) = ( 0.3235294 0.5000000 0.3235294), wk = 0.0027100 k( 277) = ( 0.3161765 0.5000000 0.3161765), wk = 0.0027100 k( 278) = ( 0.3088235 0.5000000 0.3088235), wk = 0.0027100 k( 279) = ( 0.3014706 0.5000000 0.3014706), wk = 0.0027100 k( 280) = ( 0.2941177 0.5000000 0.2941177), wk = 0.0027100 k( 281) = ( 0.2867647 0.5000000 0.2867647), wk = 0.0027100 k( 282) = ( 0.2794118 0.5000000 0.2794118), wk = 0.0027100 k( 283) = ( 0.2720588 0.5000000 0.2720588), wk = 0.0027100 k( 284) = ( 0.2647059 0.5000000 0.2647059), wk = 0.0027100 k( 285) = ( 0.2573529 0.5000000 0.2573529), wk = 0.0027100 k( 286) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0027100 k( 287) = ( 0.2426471 0.5000000 0.2426471), wk = 0.0027100 k( 288) = ( 0.2352941 0.5000000 0.2352941), wk = 0.0027100 k( 289) = ( 0.2279412 0.5000000 0.2279412), wk = 0.0027100 k( 290) = ( 0.2205882 0.5000000 0.2205882), wk = 0.0027100 k( 291) = ( 0.2132353 0.5000000 0.2132353), wk = 0.0027100 k( 292) = ( 0.2058823 0.5000000 0.2058823), wk = 0.0027100 k( 293) = ( 0.1985294 0.5000000 0.1985294), wk = 0.0027100 k( 294) = ( 0.1911765 0.5000000 0.1911765), wk = 0.0027100 k( 295) = ( 0.1838235 0.5000000 0.1838235), wk = 0.0027100 k( 296) = ( 0.1764706 0.5000000 0.1764706), wk = 0.0027100 k( 297) = ( 0.1691177 0.5000000 0.1691177), wk = 0.0027100 k( 298) = ( 0.1617647 0.5000000 0.1617647), wk = 0.0027100 k( 299) = ( 0.1544118 0.5000000 0.1544118), wk = 0.0027100 k( 300) = ( 0.1470588 0.5000000 0.1470588), wk = 0.0027100 k( 301) = ( 0.1397059 0.5000000 0.1397059), wk = 0.0027100 k( 302) = ( 0.1323529 0.5000000 0.1323529), wk = 0.0027100 k( 303) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0027100 k( 304) = ( 0.1176471 0.5000000 0.1176471), wk = 0.0027100 k( 305) = ( 0.1102941 0.5000000 0.1102941), wk = 0.0027100 k( 306) = ( 0.1029412 0.5000000 0.1029412), wk = 0.0027100 k( 307) = ( 0.0955882 0.5000000 0.0955882), wk = 0.0027100 k( 308) = ( 0.0882353 0.5000000 0.0882353), wk = 0.0027100 k( 309) = ( 0.0808824 0.5000000 0.0808824), wk = 0.0027100 k( 310) = ( 0.0735294 0.5000000 0.0735294), wk = 0.0027100 k( 311) = ( 0.0661765 0.5000000 0.0661765), wk = 0.0027100 k( 312) = ( 0.0588235 0.5000000 0.0588235), wk = 0.0027100 k( 313) = ( 0.0514706 0.5000000 0.0514706), wk = 0.0027100 k( 314) = ( 0.0441177 0.5000000 0.0441177), wk = 0.0027100 k( 315) = ( 0.0367647 0.5000000 0.0367647), wk = 0.0027100 k( 316) = ( 0.0294118 0.5000000 0.0294118), wk = 0.0027100 k( 317) = ( 0.0220588 0.5000000 0.0220588), wk = 0.0027100 k( 318) = ( 0.0147059 0.5000000 0.0147059), wk = 0.0027100 k( 319) = ( 0.0073529 0.5000000 0.0073529), wk = 0.0027100 k( 320) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0027100 k( 321) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0027100 k( 322) = ( 0.5000000 0.5000000 0.0104167), wk = 0.0027100 k( 323) = ( 0.5000000 0.5000000 0.0208333), wk = 0.0027100 k( 324) = ( 0.5000000 0.5000000 0.0312500), wk = 0.0027100 k( 325) = ( 0.5000000 0.5000000 0.0416667), wk = 0.0027100 k( 326) = ( 0.5000000 0.5000000 0.0520833), wk = 0.0027100 k( 327) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0027100 k( 328) = ( 0.5000000 0.5000000 0.0729167), wk = 0.0027100 k( 329) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0027100 k( 330) = ( 0.5000000 0.5000000 0.0937500), wk = 0.0027100 k( 331) = ( 0.5000000 0.5000000 0.1041667), wk = 0.0027100 k( 332) = ( 0.5000000 0.5000000 0.1145833), wk = 0.0027100 k( 333) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0027100 k( 334) = ( 0.5000000 0.5000000 0.1354167), wk = 0.0027100 k( 335) = ( 0.5000000 0.5000000 0.1458333), wk = 0.0027100 k( 336) = ( 0.5000000 0.5000000 0.1562500), wk = 0.0027100 k( 337) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0027100 k( 338) = ( 0.5000000 0.5000000 0.1770833), wk = 0.0027100 k( 339) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0027100 k( 340) = ( 0.5000000 0.5000000 0.1979167), wk = 0.0027100 k( 341) = ( 0.5000000 0.5000000 0.2083333), wk = 0.0027100 k( 342) = ( 0.5000000 0.5000000 0.2187500), wk = 0.0027100 k( 343) = ( 0.5000000 0.5000000 0.2291667), wk = 0.0027100 k( 344) = ( 0.5000000 0.5000000 0.2395833), wk = 0.0027100 k( 345) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0027100 k( 346) = ( 0.5000000 0.5000000 0.2604167), wk = 0.0027100 k( 347) = ( 0.5000000 0.5000000 0.2708333), wk = 0.0027100 k( 348) = ( 0.5000000 0.5000000 0.2812500), wk = 0.0027100 k( 349) = ( 0.5000000 0.5000000 0.2916667), wk = 0.0027100 k( 350) = ( 0.5000000 0.5000000 0.3020833), wk = 0.0027100 k( 351) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0027100 k( 352) = ( 0.5000000 0.5000000 0.3229167), wk = 0.0027100 k( 353) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0027100 k( 354) = ( 0.5000000 0.5000000 0.3437500), wk = 0.0027100 k( 355) = ( 0.5000000 0.5000000 0.3541667), wk = 0.0027100 k( 356) = ( 0.5000000 0.5000000 0.3645833), wk = 0.0027100 k( 357) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0027100 k( 358) = ( 0.5000000 0.5000000 0.3854167), wk = 0.0027100 k( 359) = ( 0.5000000 0.5000000 0.3958333), wk = 0.0027100 k( 360) = ( 0.5000000 0.5000000 0.4062500), wk = 0.0027100 k( 361) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0027100 k( 362) = ( 0.5000000 0.5000000 0.4270833), wk = 0.0027100 k( 363) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0027100 k( 364) = ( 0.5000000 0.5000000 0.4479167), wk = 0.0027100 k( 365) = ( 0.5000000 0.5000000 0.4583333), wk = 0.0027100 k( 366) = ( 0.5000000 0.5000000 0.4687500), wk = 0.0027100 k( 367) = ( 0.5000000 0.5000000 0.4791667), wk = 0.0027100 k( 368) = ( 0.5000000 0.5000000 0.4895833), wk = 0.0027100 k( 369) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0027100 Dense grid: 12533 G-vectors FFT dimensions: ( 30, 30, 30) Smooth grid: 10395 G-vectors FFT dimensions: ( 27, 27, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 76, 28) NL pseudopotentials 0.04 Mb ( 38, 68) Each V/rho on FFT grid 0.01 Mb ( 900) Each G-vector array 0.00 Mb ( 348) G-vector shells 0.00 Mb ( 119) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.13 Mb ( 76, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.06 Mb ( 68, 2, 28) The potential is recalculated from file : ./PbS.save/charge-density.dat Starting wfc are 26 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.3 secs Computing kpt #: 3 total cpu time spent up to now is 2.4 secs Computing kpt #: 4 total cpu time spent up to now is 2.5 secs Computing kpt #: 5 total cpu time spent up to now is 2.6 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 2.8 secs Computing kpt #: 8 total cpu time spent up to now is 2.9 secs Computing kpt #: 9 total cpu time spent up to now is 2.9 secs Computing kpt #: 10 total cpu time spent up to now is 3.0 secs Computing kpt #: 11 total cpu time spent up to now is 3.1 secs Computing kpt #: 12 total cpu time spent up to now is 3.2 secs Computing kpt #: 13 total cpu time spent up to now is 3.3 secs Computing kpt #: 14 total cpu time spent up to now is 3.4 secs Computing kpt #: 15 total cpu time spent up to now is 3.5 secs Computing kpt #: 16 total cpu time spent up to now is 3.6 secs Computing kpt #: 17 total cpu time spent up to now is 3.7 secs Computing kpt #: 18 total cpu time spent up to now is 3.8 secs Computing kpt #: 19 total cpu time spent up to now is 3.9 secs Computing kpt #: 20 total cpu time spent up to now is 4.0 secs Computing kpt #: 21 total cpu time spent up to now is 4.1 secs Computing kpt #: 22 total cpu time spent up to now is 4.2 secs Computing kpt #: 23 total cpu time spent up to now is 4.2 secs Computing kpt #: 24 total cpu time spent up to now is 4.3 secs Computing kpt #: 25 total cpu time spent up to now is 4.4 secs Computing kpt #: 26 total cpu time spent up to now is 4.5 secs Computing kpt #: 27 total cpu time spent up to now is 4.6 secs Computing kpt #: 28 total cpu time spent up to now is 4.7 secs Computing kpt #: 29 total cpu time spent up to now is 4.8 secs Computing kpt #: 30 total cpu time spent up to now is 4.8 secs Computing kpt #: 31 total cpu time spent up to now is 4.9 secs Computing kpt #: 32 total cpu time spent up to now is 5.0 secs Computing kpt #: 33 total cpu time spent up to now is 5.1 secs Computing kpt #: 34 total cpu time spent up to now is 5.2 secs Computing kpt #: 35 total cpu time spent up to now is 5.3 secs Computing kpt #: 36 total cpu time spent up to now is 5.4 secs Computing kpt #: 37 total cpu time spent up to now is 5.5 secs Computing kpt #: 38 total cpu time spent up to now is 5.6 secs Computing kpt #: 39 total cpu time spent up to now is 5.7 secs Computing kpt #: 40 total cpu time spent up to now is 5.7 secs Computing kpt #: 41 total cpu time spent up to now is 5.8 secs Computing kpt #: 42 total cpu time spent up to now is 5.9 secs Computing kpt #: 43 total cpu time spent up to now is 6.0 secs Computing kpt #: 44 total cpu time spent up to now is 6.1 secs Computing kpt #: 45 total cpu time spent up to now is 6.2 secs Computing kpt #: 46 total cpu time spent up to now is 6.3 secs Computing kpt #: 47 total cpu time spent up to now is 6.4 secs Computing kpt #: 48 total cpu time spent up to now is 6.5 secs Computing kpt #: 49 total cpu time spent up to now is 6.6 secs Computing kpt #: 50 total cpu time spent up to now is 6.7 secs Computing kpt #: 51 total cpu time spent up to now is 6.8 secs Computing kpt #: 52 total cpu time spent up to now is 6.9 secs Computing kpt #: 53 total cpu time spent up to now is 7.0 secs Computing kpt #: 54 total cpu time spent up to now is 7.0 secs Computing kpt #: 55 total cpu time spent up to now is 7.1 secs Computing kpt #: 56 total cpu time spent up to now is 7.2 secs Computing kpt #: 57 total cpu time spent up to now is 7.4 secs Computing kpt #: 58 total cpu time spent up to now is 7.5 secs Computing kpt #: 59 total cpu time spent up to now is 7.6 secs Computing kpt #: 60 total cpu time spent up to now is 7.6 secs Computing kpt #: 61 total cpu time spent up to now is 7.7 secs Computing kpt #: 62 total cpu time spent up to now is 7.8 secs Computing kpt #: 63 total cpu time spent up to now is 7.9 secs Computing kpt #: 64 total cpu time spent up to now is 8.0 secs Computing kpt #: 65 total cpu time spent up to now is 8.1 secs Computing kpt #: 66 total cpu time spent up to now is 8.2 secs Computing kpt #: 67 total cpu time spent up to now is 8.2 secs Computing kpt #: 68 total cpu time spent up to now is 8.3 secs Computing kpt #: 69 total cpu time spent up to now is 8.4 secs Computing kpt #: 70 total cpu time spent up to now is 8.5 secs Computing kpt #: 71 total cpu time spent up to now is 8.6 secs Computing kpt #: 72 total cpu time spent up to now is 8.7 secs Computing kpt #: 73 total cpu time spent up to now is 8.8 secs Computing kpt #: 74 total cpu time spent up to now is 8.8 secs Computing kpt #: 75 total cpu time spent up to now is 8.9 secs Computing kpt #: 76 total cpu time spent up to now is 9.0 secs Computing kpt #: 77 total cpu time spent up to now is 9.1 secs Computing kpt #: 78 total cpu time spent up to now is 9.2 secs Computing kpt #: 79 total cpu time spent up to now is 9.3 secs Computing kpt #: 80 total cpu time spent up to now is 9.4 secs Computing kpt #: 81 total cpu time spent up to now is 9.5 secs Computing kpt #: 82 total cpu time spent up to now is 9.6 secs Computing kpt #: 83 total cpu time spent up to now is 9.7 secs Computing kpt #: 84 total cpu time spent up to now is 9.8 secs Computing kpt #: 85 total cpu time spent up to now is 9.8 secs Computing kpt #: 86 total cpu time spent up to now is 9.9 secs Computing kpt #: 87 total cpu time spent up to now is 10.0 secs Computing kpt #: 88 total cpu time spent up to now is 10.1 secs Computing kpt #: 89 total cpu time spent up to now is 10.2 secs Computing kpt #: 90 total cpu time spent up to now is 10.3 secs Computing kpt #: 91 total cpu time spent up to now is 10.4 secs Computing kpt #: 92 total cpu time spent up to now is 10.5 secs Computing kpt #: 93 total cpu time spent up to now is 10.6 secs Computing kpt #: 94 total cpu time spent up to now is 10.7 secs Computing kpt #: 95 total cpu time spent up to now is 10.7 secs Computing kpt #: 96 total cpu time spent up to now is 10.8 secs Computing kpt #: 97 total cpu time spent up to now is 10.9 secs Computing kpt #: 98 total cpu time spent up to now is 11.0 secs Computing kpt #: 99 total cpu time spent up to now is 11.1 secs Computing kpt #: 100 total cpu time spent up to now is 11.2 secs Computing kpt #: 101 total cpu time spent up to now is 11.3 secs Computing kpt #: 102 total cpu time spent up to now is 11.4 secs Computing kpt #: 103 total cpu time spent up to now is 11.5 secs Computing kpt #: 104 total cpu time spent up to now is 11.6 secs Computing kpt #: 105 total cpu time spent up to now is 11.7 secs Computing kpt #: 106 total cpu time spent up to now is 11.8 secs Computing kpt #: 107 total cpu time spent up to now is 11.9 secs Computing kpt #: 108 total cpu time spent up to now is 12.0 secs Computing kpt #: 109 total cpu time spent up to now is 12.1 secs Computing kpt #: 110 total cpu time spent up to now is 12.2 secs Computing kpt #: 111 total cpu time spent up to now is 12.3 secs Computing kpt #: 112 total cpu time spent up to now is 12.4 secs Computing kpt #: 113 total cpu time spent up to now is 12.5 secs Computing kpt #: 114 total cpu time spent up to now is 12.6 secs Computing kpt #: 115 total cpu time spent up to now is 12.7 secs Computing kpt #: 116 total cpu time spent up to now is 12.7 secs Computing kpt #: 117 total cpu time spent up to now is 12.8 secs Computing kpt #: 118 total cpu time spent up to now is 12.9 secs Computing kpt #: 119 total cpu time spent up to now is 13.0 secs Computing kpt #: 120 total cpu time spent up to now is 13.1 secs Computing kpt #: 121 total cpu time spent up to now is 13.2 secs Computing kpt #: 122 total cpu time spent up to now is 13.3 secs Computing kpt #: 123 total cpu time spent up to now is 13.4 secs Computing kpt #: 124 total cpu time spent up to now is 13.5 secs Computing kpt #: 125 total cpu time spent up to now is 13.6 secs Computing kpt #: 126 total cpu time spent up to now is 13.7 secs Computing kpt #: 127 total cpu time spent up to now is 13.8 secs Computing kpt #: 128 total cpu time spent up to now is 13.8 secs Computing kpt #: 129 total cpu time spent up to now is 13.9 secs Computing kpt #: 130 total cpu time spent up to now is 14.0 secs Computing kpt #: 131 total cpu time spent up to now is 14.1 secs Computing kpt #: 132 total cpu time spent up to now is 14.2 secs Computing kpt #: 133 total cpu time spent up to now is 14.3 secs Computing kpt #: 134 total cpu time spent up to now is 14.4 secs Computing kpt #: 135 total cpu time spent up to now is 14.4 secs Computing kpt #: 136 total cpu time spent up to now is 14.5 secs Computing kpt #: 137 total cpu time spent up to now is 14.6 secs Computing kpt #: 138 total cpu time spent up to now is 14.7 secs Computing kpt #: 139 total cpu time spent up to now is 14.8 secs Computing kpt #: 140 total cpu time spent up to now is 14.9 secs Computing kpt #: 141 total cpu time spent up to now is 14.9 secs Computing kpt #: 142 total cpu time spent up to now is 15.0 secs Computing kpt #: 143 total cpu time spent up to now is 15.1 secs Computing kpt #: 144 total cpu time spent up to now is 15.2 secs Computing kpt #: 145 total cpu time spent up to now is 15.3 secs Computing kpt #: 146 total cpu time spent up to now is 15.4 secs Computing kpt #: 147 total cpu time spent up to now is 15.5 secs Computing kpt #: 148 total cpu time spent up to now is 15.6 secs Computing kpt #: 149 total cpu time spent up to now is 15.6 secs Computing kpt #: 150 total cpu time spent up to now is 15.7 secs Computing kpt #: 151 total cpu time spent up to now is 15.8 secs Computing kpt #: 152 total cpu time spent up to now is 15.9 secs Computing kpt #: 153 total cpu time spent up to now is 16.0 secs Computing kpt #: 154 total cpu time spent up to now is 16.1 secs Computing kpt #: 155 total cpu time spent up to now is 16.2 secs Computing kpt #: 156 total cpu time spent up to now is 16.2 secs Computing kpt #: 157 total cpu time spent up to now is 16.3 secs Computing kpt #: 158 total cpu time spent up to now is 16.4 secs Computing kpt #: 159 total cpu time spent up to now is 16.5 secs Computing kpt #: 160 total cpu time spent up to now is 16.6 secs Computing kpt #: 161 total cpu time spent up to now is 16.7 secs Computing kpt #: 162 total cpu time spent up to now is 16.8 secs Computing kpt #: 163 total cpu time spent up to now is 16.9 secs Computing kpt #: 164 total cpu time spent up to now is 16.9 secs Computing kpt #: 165 total cpu time spent up to now is 17.0 secs Computing kpt #: 166 total cpu time spent up to now is 17.1 secs Computing kpt #: 167 total cpu time spent up to now is 17.2 secs Computing kpt #: 168 total cpu time spent up to now is 17.3 secs Computing kpt #: 169 total cpu time spent up to now is 17.3 secs Computing kpt #: 170 total cpu time spent up to now is 17.4 secs Computing kpt #: 171 total cpu time spent up to now is 17.5 secs Computing kpt #: 172 total cpu time spent up to now is 17.6 secs Computing kpt #: 173 total cpu time spent up to now is 17.7 secs Computing kpt #: 174 total cpu time spent up to now is 17.8 secs Computing kpt #: 175 total cpu time spent up to now is 17.8 secs Computing kpt #: 176 total cpu time spent up to now is 17.9 secs Computing kpt #: 177 total cpu time spent up to now is 18.0 secs Computing kpt #: 178 total cpu time spent up to now is 18.1 secs Computing kpt #: 179 total cpu time spent up to now is 18.2 secs Computing kpt #: 180 total cpu time spent up to now is 18.3 secs Computing kpt #: 181 total cpu time spent up to now is 18.4 secs Computing kpt #: 182 total cpu time spent up to now is 18.5 secs Computing kpt #: 183 total cpu time spent up to now is 18.6 secs Computing kpt #: 184 total cpu time spent up to now is 18.7 secs Computing kpt #: 185 total cpu time spent up to now is 18.7 secs Computing kpt #: 186 total cpu time spent up to now is 18.8 secs Computing kpt #: 187 total cpu time spent up to now is 18.9 secs Computing kpt #: 188 total cpu time spent up to now is 19.0 secs Computing kpt #: 189 total cpu time spent up to now is 19.1 secs Computing kpt #: 190 total cpu time spent up to now is 19.2 secs Computing kpt #: 191 total cpu time spent up to now is 19.3 secs Computing kpt #: 192 total cpu time spent up to now is 19.5 secs Computing kpt #: 193 total cpu time spent up to now is 19.6 secs Computing kpt #: 194 total cpu time spent up to now is 19.7 secs Computing kpt #: 195 total cpu time spent up to now is 19.8 secs Computing kpt #: 196 total cpu time spent up to now is 19.9 secs Computing kpt #: 197 total cpu time spent up to now is 20.0 secs Computing kpt #: 198 total cpu time spent up to now is 20.2 secs Computing kpt #: 199 total cpu time spent up to now is 20.3 secs Computing kpt #: 200 total cpu time spent up to now is 20.5 secs Computing kpt #: 201 total cpu time spent up to now is 20.5 secs Computing kpt #: 202 total cpu time spent up to now is 20.7 secs Computing kpt #: 203 total cpu time spent up to now is 20.8 secs Computing kpt #: 204 total cpu time spent up to now is 21.0 secs Computing kpt #: 205 total cpu time spent up to now is 21.1 secs Computing kpt #: 206 total cpu time spent up to now is 21.3 secs Computing kpt #: 207 total cpu time spent up to now is 21.4 secs Computing kpt #: 208 total cpu time spent up to now is 21.6 secs Computing kpt #: 209 total cpu time spent up to now is 21.8 secs Computing kpt #: 210 total cpu time spent up to now is 22.0 secs Computing kpt #: 211 total cpu time spent up to now is 22.2 secs Computing kpt #: 212 total cpu time spent up to now is 22.4 secs Computing kpt #: 213 total cpu time spent up to now is 22.6 secs Computing kpt #: 214 total cpu time spent up to now is 22.8 secs Computing kpt #: 215 total cpu time spent up to now is 23.0 secs Computing kpt #: 216 total cpu time spent up to now is 23.2 secs Computing kpt #: 217 total cpu time spent up to now is 23.4 secs Computing kpt #: 218 total cpu time spent up to now is 23.6 secs Computing kpt #: 219 total cpu time spent up to now is 23.9 secs Computing kpt #: 220 total cpu time spent up to now is 24.1 secs Computing kpt #: 221 total cpu time spent up to now is 24.3 secs Computing kpt #: 222 total cpu time spent up to now is 24.5 secs Computing kpt #: 223 total cpu time spent up to now is 24.6 secs Computing kpt #: 224 total cpu time spent up to now is 24.8 secs Computing kpt #: 225 total cpu time spent up to now is 25.0 secs Computing kpt #: 226 total cpu time spent up to now is 25.1 secs Computing kpt #: 227 total cpu time spent up to now is 25.3 secs Computing kpt #: 228 total cpu time spent up to now is 25.4 secs Computing kpt #: 229 total cpu time spent up to now is 25.5 secs Computing kpt #: 230 total cpu time spent up to now is 25.7 secs Computing kpt #: 231 total cpu time spent up to now is 25.8 secs Computing kpt #: 232 total cpu time spent up to now is 26.0 secs Computing kpt #: 233 total cpu time spent up to now is 26.1 secs Computing kpt #: 234 total cpu time spent up to now is 26.2 secs Computing kpt #: 235 total cpu time spent up to now is 26.4 secs Computing kpt #: 236 total cpu time spent up to now is 26.5 secs Computing kpt #: 237 total cpu time spent up to now is 26.7 secs Computing kpt #: 238 total cpu time spent up to now is 26.9 secs Computing kpt #: 239 total cpu time spent up to now is 27.1 secs Computing kpt #: 240 total cpu time spent up to now is 27.3 secs Computing kpt #: 241 total cpu time spent up to now is 27.6 secs Computing kpt #: 242 total cpu time spent up to now is 27.7 secs Computing kpt #: 243 total cpu time spent up to now is 27.9 secs Computing kpt #: 244 total cpu time spent up to now is 28.0 secs Computing kpt #: 245 total cpu time spent up to now is 28.2 secs Computing kpt #: 246 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 28.7 secs Computing kpt #: 247 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 29.2 secs Computing kpt #: 248 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 29.7 secs Computing kpt #: 249 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 30.3 secs Computing kpt #: 250 total cpu time spent up to now is 30.8 secs Computing kpt #: 251 total cpu time spent up to now is 31.0 secs Computing kpt #: 252 total cpu time spent up to now is 31.3 secs Computing kpt #: 253 total cpu time spent up to now is 31.6 secs Computing kpt #: 254 total cpu time spent up to now is 31.8 secs Computing kpt #: 255 total cpu time spent up to now is 32.1 secs Computing kpt #: 256 total cpu time spent up to now is 32.3 secs Computing kpt #: 257 total cpu time spent up to now is 32.4 secs Computing kpt #: 258 total cpu time spent up to now is 32.6 secs Computing kpt #: 259 total cpu time spent up to now is 32.8 secs Computing kpt #: 260 total cpu time spent up to now is 33.0 secs Computing kpt #: 261 total cpu time spent up to now is 33.2 secs Computing kpt #: 262 total cpu time spent up to now is 33.4 secs Computing kpt #: 263 total cpu time spent up to now is 33.5 secs Computing kpt #: 264 total cpu time spent up to now is 33.7 secs Computing kpt #: 265 total cpu time spent up to now is 33.9 secs Computing kpt #: 266 total cpu time spent up to now is 34.0 secs Computing kpt #: 267 total cpu time spent up to now is 34.2 secs Computing kpt #: 268 total cpu time spent up to now is 34.3 secs Computing kpt #: 269 total cpu time spent up to now is 34.5 secs Computing kpt #: 270 total cpu time spent up to now is 34.7 secs Computing kpt #: 271 total cpu time spent up to now is 34.9 secs Computing kpt #: 272 total cpu time spent up to now is 35.1 secs Computing kpt #: 273 total cpu time spent up to now is 35.3 secs Computing kpt #: 274 total cpu time spent up to now is 35.6 secs Computing kpt #: 275 total cpu time spent up to now is 35.8 secs Computing kpt #: 276 total cpu time spent up to now is 36.0 secs Computing kpt #: 277 total cpu time spent up to now is 36.2 secs Computing kpt #: 278 total cpu time spent up to now is 36.3 secs Computing kpt #: 279 total cpu time spent up to now is 36.5 secs Computing kpt #: 280 total cpu time spent up to now is 36.7 secs Computing kpt #: 281 total cpu time spent up to now is 36.9 secs Computing kpt #: 282 total cpu time spent up to now is 37.1 secs Computing kpt #: 283 total cpu time spent up to now is 37.3 secs Computing kpt #: 284 total cpu time spent up to now is 37.4 secs Computing kpt #: 285 total cpu time spent up to now is 37.6 secs Computing kpt #: 286 total cpu time spent up to now is 37.7 secs Computing kpt #: 287 total cpu time spent up to now is 37.9 secs Computing kpt #: 288 total cpu time spent up to now is 38.0 secs Computing kpt #: 289 total cpu time spent up to now is 38.1 secs Computing kpt #: 290 total cpu time spent up to now is 38.2 secs Computing kpt #: 291 total cpu time spent up to now is 38.3 secs Computing kpt #: 292 total cpu time spent up to now is 38.4 secs Computing kpt #: 293 total cpu time spent up to now is 38.5 secs Computing kpt #: 294 total cpu time spent up to now is 38.6 secs Computing kpt #: 295 total cpu time spent up to now is 38.7 secs Computing kpt #: 296 total cpu time spent up to now is 38.8 secs Computing kpt #: 297 total cpu time spent up to now is 38.9 secs Computing kpt #: 298 total cpu time spent up to now is 39.0 secs Computing kpt #: 299 total cpu time spent up to now is 39.1 secs Computing kpt #: 300 total cpu time spent up to now is 39.2 secs Computing kpt #: 301 total cpu time spent up to now is 39.3 secs Computing kpt #: 302 total cpu time spent up to now is 39.3 secs Computing kpt #: 303 total cpu time spent up to now is 39.4 secs Computing kpt #: 304 total cpu time spent up to now is 39.5 secs Computing kpt #: 305 total cpu time spent up to now is 39.6 secs Computing kpt #: 306 total cpu time spent up to now is 39.7 secs Computing kpt #: 307 total cpu time spent up to now is 39.8 secs Computing kpt #: 308 total cpu time spent up to now is 39.9 secs Computing kpt #: 309 total cpu time spent up to now is 39.9 secs Computing kpt #: 310 total cpu time spent up to now is 40.0 secs Computing kpt #: 311 total cpu time spent up to now is 40.1 secs Computing kpt #: 312 total cpu time spent up to now is 40.2 secs Computing kpt #: 313 total cpu time spent up to now is 40.3 secs Computing kpt #: 314 total cpu time spent up to now is 40.4 secs Computing kpt #: 315 total cpu time spent up to now is 40.5 secs Computing kpt #: 316 total cpu time spent up to now is 40.5 secs Computing kpt #: 317 total cpu time spent up to now is 40.6 secs Computing kpt #: 318 total cpu time spent up to now is 40.7 secs Computing kpt #: 319 total cpu time spent up to now is 40.8 secs Computing kpt #: 320 total cpu time spent up to now is 40.9 secs Computing kpt #: 321 total cpu time spent up to now is 41.0 secs Computing kpt #: 322 total cpu time spent up to now is 41.1 secs Computing kpt #: 323 total cpu time spent up to now is 41.2 secs Computing kpt #: 324 total cpu time spent up to now is 41.3 secs Computing kpt #: 325 total cpu time spent up to now is 41.4 secs Computing kpt #: 326 total cpu time spent up to now is 41.5 secs Computing kpt #: 327 total cpu time spent up to now is 41.6 secs Computing kpt #: 328 total cpu time spent up to now is 41.7 secs Computing kpt #: 329 total cpu time spent up to now is 41.8 secs Computing kpt #: 330 total cpu time spent up to now is 41.9 secs Computing kpt #: 331 total cpu time spent up to now is 42.0 secs Computing kpt #: 332 total cpu time spent up to now is 42.1 secs Computing kpt #: 333 total cpu time spent up to now is 42.2 secs Computing kpt #: 334 total cpu time spent up to now is 42.2 secs Computing kpt #: 335 total cpu time spent up to now is 42.4 secs Computing kpt #: 336 total cpu time spent up to now is 42.5 secs Computing kpt #: 337 total cpu time spent up to now is 42.6 secs Computing kpt #: 338 total cpu time spent up to now is 42.7 secs Computing kpt #: 339 total cpu time spent up to now is 42.8 secs Computing kpt #: 340 total cpu time spent up to now is 42.9 secs Computing kpt #: 341 total cpu time spent up to now is 43.0 secs Computing kpt #: 342 total cpu time spent up to now is 43.1 secs Computing kpt #: 343 total cpu time spent up to now is 43.2 secs Computing kpt #: 344 total cpu time spent up to now is 43.3 secs Computing kpt #: 345 total cpu time spent up to now is 43.4 secs Computing kpt #: 346 total cpu time spent up to now is 43.5 secs Computing kpt #: 347 total cpu time spent up to now is 43.6 secs Computing kpt #: 348 total cpu time spent up to now is 43.7 secs Computing kpt #: 349 total cpu time spent up to now is 43.8 secs Computing kpt #: 350 total cpu time spent up to now is 43.9 secs Computing kpt #: 351 total cpu time spent up to now is 44.0 secs Computing kpt #: 352 total cpu time spent up to now is 44.1 secs Computing kpt #: 353 total cpu time spent up to now is 44.2 secs Computing kpt #: 354 total cpu time spent up to now is 44.3 secs Computing kpt #: 355 total cpu time spent up to now is 44.4 secs Computing kpt #: 356 total cpu time spent up to now is 44.5 secs Computing kpt #: 357 total cpu time spent up to now is 44.6 secs Computing kpt #: 358 total cpu time spent up to now is 44.7 secs Computing kpt #: 359 total cpu time spent up to now is 44.8 secs Computing kpt #: 360 total cpu time spent up to now is 45.0 secs Computing kpt #: 361 total cpu time spent up to now is 45.1 secs Computing kpt #: 362 total cpu time spent up to now is 45.2 secs Computing kpt #: 363 total cpu time spent up to now is 45.3 secs Computing kpt #: 364 total cpu time spent up to now is 45.5 secs Computing kpt #: 365 total cpu time spent up to now is 45.6 secs Computing kpt #: 366 total cpu time spent up to now is 45.8 secs Computing kpt #: 367 total cpu time spent up to now is 46.0 secs Computing kpt #: 368 total cpu time spent up to now is 46.2 secs Computing kpt #: 369 total cpu time spent up to now is 46.5 secs ethr = 5.00E-08, avg # of iterations = 19.9 total cpu time spent up to now is 46.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1309 PWs) bands (ev): -3.8689 -3.8689 -3.8689 -3.8689 -1.4707 -1.4707 -1.4125 -1.4125 -1.4125 -1.4125 -1.0765 -1.0765 8.8412 8.8412 11.3801 11.3801 11.9386 11.9386 11.9386 11.9386 19.3760 19.3760 19.3760 19.3760 21.5768 21.5768 24.4546 24.4546 k = 0.0000 0.0104-0.0000 ( 1333 PWs) bands (ev): -3.8689 -3.8689 -3.8688 -3.8688 -1.4693 -1.4693 -1.4125 -1.4125 -1.4124 -1.4124 -1.0767 -1.0767 8.8340 8.8340 11.3825 11.3825 11.9400 11.9400 11.9412 11.9412 19.3765 19.3765 19.3807 19.3807 21.5723 21.5723 24.4452 24.4453 k = 0.0000 0.0208-0.0000 ( 1333 PWs) bands (ev): -3.8690 -3.8690 -3.8685 -3.8685 -1.4652 -1.4652 -1.4126 -1.4126 -1.4121 -1.4121 -1.0771 -1.0771 8.8123 8.8123 11.3897 11.3897 11.9441 11.9441 11.9488 11.9488 19.3781 19.3781 19.3949 19.3949 21.5588 21.5588 24.4173 24.4173 k = 0.0000 0.0312-0.0000 ( 1333 PWs) bands (ev): -3.8690 -3.8690 -3.8680 -3.8680 -1.4584 -1.4584 -1.4126 -1.4126 -1.4114 -1.4114 -1.0779 -1.0779 8.7767 8.7767 11.4015 11.4015 11.9510 11.9510 11.9615 11.9615 19.3808 19.3808 19.4182 19.4182 21.5367 21.5367 24.3717 24.3717 k = 0.0000 0.0417-0.0000 ( 1333 PWs) bands (ev): -3.8690 -3.8690 -3.8672 -3.8672 -1.4489 -1.4489 -1.4126 -1.4126 -1.4104 -1.4104 -1.0789 -1.0789 8.7278 8.7278 11.4176 11.4176 11.9606 11.9606 11.9789 11.9789 19.3846 19.3846 19.4498 19.4498 21.5066 21.5066 24.3092 24.3092 k = 0.0000 0.0521-0.0000 ( 1333 PWs) bands (ev): -3.8690 -3.8690 -3.8663 -3.8663 -1.4372 -1.4372 -1.4127 -1.4127 -1.4088 -1.4088 -1.0802 -1.0802 8.6664 8.6664 11.4375 11.4375 11.9729 11.9729 12.0010 12.0010 19.3894 19.3894 19.4887 19.4887 21.4693 21.4693 24.2314 24.2314 k = 0.0000 0.0625-0.0000 ( 1333 PWs) bands (ev): -3.8691 -3.8691 -3.8651 -3.8651 -1.4244 -1.4244 -1.4127 -1.4127 -1.4051 -1.4051 -1.0818 -1.0818 8.5935 8.5935 11.4609 11.4609 11.9879 11.9879 12.0274 12.0274 19.3953 19.3953 19.5335 19.5335 21.4259 21.4259 24.1398 24.1398 k = 0.0000 0.0729-0.0000 ( 1333 PWs) bands (ev): -3.8691 -3.8691 -3.8638 -3.8638 -1.4151 -1.4151 -1.4128 -1.4128 -1.3951 -1.3951 -1.0837 -1.0837 8.5099 8.5099 11.4875 11.4875 12.0055 12.0055 12.0579 12.0579 19.4023 19.4023 19.5823 19.5823 21.3779 21.3779 24.0359 24.0359 k = 0.0000 0.0833-0.0000 ( 1329 PWs) bands (ev): -3.8692 -3.8692 -3.8623 -3.8623 -1.4129 -1.4129 -1.4110 -1.4110 -1.3769 -1.3769 -1.0858 -1.0858 8.4169 8.4169 11.5169 11.5169 12.0258 12.0258 12.0921 12.0921 19.4103 19.4103 19.6326 19.6326 21.3271 21.3271 23.9213 23.9213 k = 0.0000 0.0938-0.0000 ( 1329 PWs) bands (ev): -3.8693 -3.8693 -3.8607 -3.8607 -1.4130 -1.4130 -1.4086 -1.4086 -1.3541 -1.3541 -1.0882 -1.0882 8.3152 8.3152 11.5488 11.5488 12.0486 12.0486 12.1296 12.1296 19.4193 19.4193 19.6813 19.6813 21.2760 21.2760 23.7975 23.7975 k = 0.0000 0.1042-0.0000 ( 1321 PWs) bands (ev): -3.8694 -3.8694 -3.8588 -3.8588 -1.4131 -1.4131 -1.4065 -1.4065 -1.3280 -1.3280 -1.0907 -1.0907 8.2059 8.2059 11.5831 11.5831 12.0740 12.0740 12.1702 12.1702 19.4294 19.4294 19.7244 19.7244 21.2272 21.2272 23.6659 23.6659 k = 0.0000 0.1146-0.0000 ( 1321 PWs) bands (ev): -3.8694 -3.8694 -3.8569 -3.8569 -1.4133 -1.4133 -1.4045 -1.4045 -1.2989 -1.2989 -1.0935 -1.0935 8.0899 8.0899 11.6197 11.6197 12.1019 12.1019 12.2136 12.2136 19.4404 19.4404 19.7573 19.7573 21.1839 21.1839 23.5279 23.5279 k = 0.0000 0.1250-0.0000 ( 1313 PWs) bands (ev): -3.8695 -3.8695 -3.8549 -3.8549 -1.4135 -1.4135 -1.4024 -1.4024 -1.2670 -1.2670 -1.0965 -1.0965 7.9679 7.9679 11.6584 11.6584 12.1323 12.1323 12.2594 12.2594 19.4525 19.4525 19.7752 19.7752 21.1488 21.1488 23.3845 23.3845 k = 0.0000 0.1354-0.0000 ( 1313 PWs) bands (ev): -3.8696 -3.8696 -3.8527 -3.8527 -1.4137 -1.4137 -1.4001 -1.4001 -1.2324 -1.2324 -1.0996 -1.0996 7.8407 7.8407 11.6992 11.6992 12.1650 12.1650 12.3075 12.3075 19.4654 19.4654 19.7737 19.7737 21.1234 21.1234 23.2368 23.2368 k = 0.0000 0.1458-0.0000 ( 1313 PWs) bands (ev): -3.8698 -3.8698 -3.8505 -3.8505 -1.4140 -1.4140 -1.3978 -1.3978 -1.1951 -1.1951 -1.1029 -1.1029 7.7089 7.7089 11.7420 11.7420 12.2000 12.2000 12.3576 12.3576 19.4794 19.4794 19.7501 19.7501 21.1071 21.1071 23.0857 23.0857 k = 0.0000 0.1562-0.0000 ( 1313 PWs) bands (ev): -3.8699 -3.8699 -3.8482 -3.8482 -1.4143 -1.4143 -1.3953 -1.3953 -1.1551 -1.1551 -1.1064 -1.1064 7.5733 7.5733 11.7868 11.7868 12.2372 12.2372 12.4096 12.4096 19.4942 19.4942 19.7037 19.7037 21.0960 21.0960 22.9320 22.9320 k = 0.0000 0.1667-0.0000 ( 1305 PWs) bands (ev): -3.8700 -3.8700 -3.8459 -3.8459 -1.4147 -1.4147 -1.3926 -1.3926 -1.1125 -1.1125 -1.1099 -1.1099 7.4344 7.4344 11.8337 11.8337 12.2765 12.2765 12.4633 12.4633 19.5098 19.5098 19.6361 19.6361 21.0842 21.0842 22.7764 22.7764 k = 0.0000 0.1771-0.0000 ( 1305 PWs) bands (ev): -3.8701 -3.8701 -3.8435 -3.8435 -1.4151 -1.4151 -1.3898 -1.3898 -1.1135 -1.1135 -1.0673 -1.0673 7.2927 7.2927 11.8824 11.8824 12.3179 12.3179 12.5188 12.5188 19.5264 19.5264 19.5500 19.5500 21.0644 21.0644 22.6196 22.6196 k = 0.0000 0.1875-0.0000 ( 1305 PWs) bands (ev): -3.8703 -3.8703 -3.8411 -3.8411 -1.4156 -1.4156 -1.3869 -1.3869 -1.1172 -1.1172 -1.0195 -1.0195 7.1487 7.1487 11.9331 11.9331 12.3613 12.3613 12.5758 12.5758 19.4484 19.4484 19.5437 19.5437 21.0305 21.0305 22.4622 22.4622 k = 0.0000 0.1979-0.0000 ( 1305 PWs) bands (ev): -3.8704 -3.8704 -3.8387 -3.8387 -1.4161 -1.4161 -1.3838 -1.3838 -1.1209 -1.1209 -0.9693 -0.9693 7.0028 7.0028 11.9857 11.9857 12.4065 12.4065 12.6345 12.6345 19.3343 19.3343 19.5618 19.5618 20.9788 20.9788 22.3046 22.3046 k = 0.0000 0.2083-0.0000 ( 1305 PWs) bands (ev): -3.8706 -3.8706 -3.8364 -3.8364 -1.4167 -1.4167 -1.3806 -1.3806 -1.1247 -1.1247 -0.9167 -0.9167 6.8555 6.8555 12.0401 12.0401 12.4535 12.4535 12.6946 12.6946 19.2102 19.2102 19.5805 19.5805 20.9084 20.9084 22.1474 22.1474 k = 0.0000 0.2188-0.0000 ( 1306 PWs) bands (ev): -3.8708 -3.8708 -3.8340 -3.8340 -1.4173 -1.4173 -1.3773 -1.3773 -1.1284 -1.1284 -0.8617 -0.8617 6.7072 6.7072 12.0963 12.0963 12.5021 12.5021 12.7564 12.7564 19.0781 19.0781 19.6000 19.6000 20.8205 20.8205 21.9910 21.9910 k = 0.0000 0.2292-0.0000 ( 1306 PWs) bands (ev): -3.8709 -3.8709 -3.8317 -3.8317 -1.4180 -1.4180 -1.3738 -1.3738 -1.1321 -1.1321 -0.8045 -0.8045 6.5582 6.5582 12.1541 12.1541 12.5521 12.5521 12.8196 12.8196 18.9398 18.9398 19.6201 19.6201 20.7179 20.7179 21.8357 21.8357 k = 0.0000 0.2396-0.0000 ( 1298 PWs) bands (ev): -3.8711 -3.8711 -3.8294 -3.8294 -1.4187 -1.4187 -1.3703 -1.3703 -1.1358 -1.1358 -0.7450 -0.7450 6.4089 6.4089 12.2136 12.2136 12.6035 12.6035 12.8845 12.8845 18.7965 18.7965 19.6407 19.6407 20.6037 20.6037 21.6820 21.6820 k = 0.0000 0.2500-0.0000 ( 1298 PWs) bands (ev): -3.8713 -3.8713 -3.8272 -3.8272 -1.4195 -1.4195 -1.3666 -1.3666 -1.1395 -1.1395 -0.6834 -0.6834 6.2596 6.2596 12.2747 12.2747 12.6561 12.6561 12.9509 12.9509 18.6493 18.6493 19.6617 19.6617 20.4806 20.4806 21.5301 21.5301 k = 0.0000 0.2604-0.0000 ( 1310 PWs) bands (ev): -3.8714 -3.8714 -3.8251 -3.8251 -1.4204 -1.4204 -1.3630 -1.3630 -1.1430 -1.1430 -0.6199 -0.6199 6.1106 6.1106 12.3371 12.3371 12.7097 12.7097 13.0189 13.0189 18.4991 18.4991 19.6832 19.6832 20.3512 20.3512 21.3805 21.3805 k = 0.0000 0.2708-0.0000 ( 1310 PWs) bands (ev): -3.8716 -3.8716 -3.8230 -3.8230 -1.4213 -1.4213 -1.3592 -1.3592 -1.1465 -1.1465 -0.5544 -0.5544 5.9624 5.9624 12.4009 12.4009 12.7641 12.7641 13.0885 13.0885 18.3466 18.3466 19.7050 19.7050 20.2176 20.2176 21.2335 21.2335 k = 0.0000 0.2812-0.0000 ( 1310 PWs) bands (ev): -3.8718 -3.8718 -3.8210 -3.8210 -1.4223 -1.4223 -1.3554 -1.3554 -1.1499 -1.1499 -0.4873 -0.4873 5.8151 5.8151 12.4658 12.4658 12.8192 12.8192 13.1598 13.1598 18.1926 18.1926 19.7271 19.7271 20.0815 20.0815 21.0894 21.0894 k = 0.0000 0.2917-0.0000 ( 1306 PWs) bands (ev): -3.8720 -3.8720 -3.8191 -3.8191 -1.4233 -1.4233 -1.3516 -1.3516 -1.1531 -1.1531 -0.4185 -0.4185 5.6690 5.6690 12.5318 12.5318 12.8748 12.8748 13.2327 13.2327 18.0375 18.0375 19.7493 19.7493 19.9443 19.9443 20.9485 20.9485 k = 0.0000 0.3021-0.0000 ( 1310 PWs) bands (ev): -3.8722 -3.8722 -3.8173 -3.8173 -1.4244 -1.4244 -1.3478 -1.3478 -1.1562 -1.1562 -0.3483 -0.3483 5.5246 5.5246 12.5985 12.5985 12.9305 12.9305 13.3073 13.3073 17.8818 17.8818 19.7716 19.7716 19.8072 19.8072 20.8111 20.8111 k = 0.0000 0.3125-0.0000 ( 1310 PWs) bands (ev): -3.8724 -3.8724 -3.8156 -3.8156 -1.4255 -1.4255 -1.3440 -1.3440 -1.1592 -1.1592 -0.2769 -0.2769 5.3822 5.3822 12.6659 12.6659 12.9863 12.9863 13.3836 13.3836 17.7259 17.7259 19.6712 19.6712 19.7939 19.7939 20.6775 20.6775 k = 0.0000 0.3229-0.0000 ( 1310 PWs) bands (ev): -3.8725 -3.8725 -3.8140 -3.8140 -1.4266 -1.4266 -1.3403 -1.3403 -1.1620 -1.1620 -0.2045 -0.2045 5.2420 5.2420 12.7336 12.7336 13.0418 13.0418 13.4617 13.4617 17.5703 17.5703 19.5370 19.5370 19.8160 19.8160 20.5482 20.5482 k = 0.0000 0.3333-0.0000 ( 1310 PWs) bands (ev): -3.8727 -3.8727 -3.8125 -3.8125 -1.4277 -1.4277 -1.3366 -1.3366 -1.1647 -1.1647 -0.1314 -0.1314 5.1045 5.1045 12.8015 12.8015 13.0967 13.0967 13.5415 13.5415 17.4152 17.4152 19.4055 19.4055 19.8378 19.8378 20.4234 20.4234 k = 0.0000 0.3438-0.0000 ( 1310 PWs) bands (ev): -3.8729 -3.8729 -3.8111 -3.8111 -1.4289 -1.4289 -1.3330 -1.3330 -1.1672 -1.1672 -0.0579 -0.0579 4.9701 4.9701 12.8691 12.8691 13.1509 13.1509 13.6230 13.6230 17.2611 17.2611 19.2773 19.2773 19.8593 19.8593 20.3034 20.3034 k = 0.0000 0.3542-0.0000 ( 1310 PWs) bands (ev): -3.8731 -3.8731 -3.8098 -3.8098 -1.4300 -1.4300 -1.3295 -1.3295 -1.1695 -1.1695 0.0158 0.0158 4.8392 4.8392 12.9362 12.9362 13.2039 13.2039 13.7063 13.7063 17.1081 17.1081 19.1531 19.1531 19.8802 19.8802 20.1887 20.1887 k = 0.0000 0.3646-0.0000 ( 1310 PWs) bands (ev): -3.8732 -3.8732 -3.8086 -3.8086 -1.4312 -1.4312 -1.3261 -1.3261 -1.1717 -1.1717 0.0891 0.0891 4.7122 4.7122 13.0023 13.0023 13.2554 13.2554 13.7914 13.7914 16.9566 16.9566 19.0336 19.0336 19.9004 19.9004 20.0796 20.0796 k = 0.0000 0.3750-0.0000 ( 1314 PWs) bands (ev): -3.8734 -3.8734 -3.8075 -3.8075 -1.4322 -1.4322 -1.3229 -1.3229 -1.1737 -1.1737 0.1616 0.1616 4.5897 4.5897 13.0670 13.0670 13.3052 13.3052 13.8784 13.8784 16.8068 16.8068 18.9193 18.9193 19.9191 19.9191 19.9771 19.9771 k = 0.0000 0.3854-0.0000 ( 1306 PWs) bands (ev): -3.8735 -3.8735 -3.8065 -3.8065 -1.4333 -1.4333 -1.3199 -1.3199 -1.1756 -1.1756 0.2329 0.2329 4.4723 4.4723 13.1299 13.1299 13.3529 13.3529 13.9671 13.9671 16.6590 16.6590 18.8108 18.8108 19.8779 19.8779 19.9401 19.9401 k = 0.0000 0.3958-0.0000 ( 1306 PWs) bands (ev): -3.8737 -3.8737 -3.8056 -3.8056 -1.4343 -1.4343 -1.3170 -1.3170 -1.1772 -1.1772 0.3023 0.3023 4.3606 4.3606 13.1903 13.1903 13.3980 13.3980 14.0577 14.0577 16.5134 16.5134 18.7088 18.7088 19.7883 19.7883 19.9570 19.9570 k = 0.0000 0.4062-0.0000 ( 1298 PWs) bands (ev): -3.8738 -3.8738 -3.8048 -3.8048 -1.4353 -1.4353 -1.3143 -1.3143 -1.1787 -1.1787 0.3691 0.3691 4.2553 4.2553 13.2477 13.2477 13.4403 13.4403 14.1501 14.1501 16.3704 16.3704 18.6139 18.6139 19.7053 19.7053 19.9733 19.9733 k = 0.0000 0.4167-0.0000 ( 1298 PWs) bands (ev): -3.8739 -3.8739 -3.8041 -3.8041 -1.4362 -1.4362 -1.3119 -1.3119 -1.1801 -1.1801 0.4327 0.4327 4.1573 4.1573 13.3015 13.3015 13.4794 13.4794 14.2443 14.2443 16.2302 16.2302 18.5267 18.5267 19.6296 19.6296 19.9884 19.9884 k = 0.0000 0.4271-0.0000 ( 1310 PWs) bands (ev): -3.8740 -3.8740 -3.8034 -3.8034 -1.4370 -1.4370 -1.3098 -1.3098 -1.1813 -1.1813 0.4920 0.4920 4.0674 4.0674 13.3510 13.3510 13.5149 13.5149 14.3400 14.3400 16.0932 16.0932 18.4479 18.4479 19.5618 19.5618 20.0021 20.0021 k = 0.0000 0.4375-0.0000 ( 1310 PWs) bands (ev): -3.8741 -3.8741 -3.8029 -3.8029 -1.4377 -1.4377 -1.3078 -1.3078 -1.1823 -1.1823 0.5463 0.5463 3.9866 3.9866 13.3957 13.3957 13.5465 13.5465 14.4370 14.4370 15.9599 15.9599 18.3780 18.3780 19.5022 19.5022 20.0142 20.0142 k = 0.0000 0.4479-0.0000 ( 1302 PWs) bands (ev): -3.8742 -3.8742 -3.8025 -3.8025 -1.4383 -1.4383 -1.3062 -1.3062 -1.1831 -1.1831 0.5946 0.5946 3.9158 3.9158 13.4347 13.4347 13.5739 13.5739 14.5347 14.5347 15.8311 15.8311 18.3176 18.3176 19.4511 19.4511 20.0247 20.0247 k = 0.0000 0.4583-0.0000 ( 1302 PWs) bands (ev): -3.8743 -3.8743 -3.8021 -3.8021 -1.4388 -1.4388 -1.3048 -1.3048 -1.1838 -1.1838 0.6359 0.6359 3.8562 3.8562 13.4677 13.4677 13.5967 13.5967 14.6321 14.6321 15.7081 15.7081 18.2674 18.2674 19.4088 19.4088 20.0334 20.0334 k = 0.0000 0.4688-0.0000 ( 1294 PWs) bands (ev): -3.8743 -3.8743 -3.8018 -3.8018 -1.4392 -1.4392 -1.3038 -1.3038 -1.1843 -1.1843 0.6692 0.6692 3.8086 3.8086 13.4939 13.4939 13.6148 13.6148 14.7266 14.7266 15.5935 15.5935 18.2277 18.2277 19.3756 19.3756 20.0403 20.0403 k = 0.0000 0.4792-0.0000 ( 1282 PWs) bands (ev): -3.8743 -3.8743 -3.8016 -3.8016 -1.4395 -1.4395 -1.3030 -1.3030 -1.1847 -1.1847 0.6936 0.6936 3.7738 3.7738 13.5130 13.5130 13.6278 13.6278 14.8133 14.8133 15.4923 15.4923 18.1991 18.1991 19.3518 19.3518 20.0453 20.0453 k = 0.0000 0.4896-0.0000 ( 1278 PWs) bands (ev): -3.8744 -3.8744 -3.8015 -3.8015 -1.4397 -1.4397 -1.3025 -1.3025 -1.1849 -1.1849 0.7086 0.7086 3.7527 3.7527 13.5246 13.5246 13.6357 13.6357 14.8807 14.8807 15.4162 15.4162 18.1818 18.1818 19.3374 19.3374 20.0483 20.0483 k = 0.0000 0.5000-0.0000 ( 1278 PWs) bands (ev): -3.8744 -3.8744 -3.8014 -3.8014 -1.4398 -1.4398 -1.3024 -1.3024 -1.1850 -1.1850 0.7136 0.7136 3.7456 3.7456 13.5285 13.5285 13.6384 13.6384 14.9079 14.9079 15.3861 15.3861 18.1760 18.1760 19.3326 19.3326 20.0493 20.0493 k = 0.0000 0.5000-0.0000 ( 1278 PWs) bands (ev): -3.8744 -3.8744 -3.8014 -3.8014 -1.4398 -1.4398 -1.3024 -1.3024 -1.1850 -1.1850 0.7136 0.7136 3.7456 3.7456 13.5285 13.5285 13.6384 13.6384 14.9079 14.9079 15.3861 15.3861 18.1760 18.1760 19.3326 19.3326 20.0493 20.0493 k = 0.0104 0.5000-0.0000 ( 1278 PWs) bands (ev): -3.8743 -3.8743 -3.8015 -3.8015 -1.4398 -1.4398 -1.3024 -1.3024 -1.1853 -1.1853 0.7156 0.7156 3.7470 3.7470 13.5163 13.5163 13.6276 13.6276 14.9255 14.9255 15.3780 15.3780 18.1807 18.1807 19.3354 19.3354 20.0546 20.0546 k = 0.0208 0.5000-0.0000 ( 1278 PWs) bands (ev): -3.8741 -3.8741 -3.8016 -3.8016 -1.4400 -1.4400 -1.3025 -1.3025 -1.1863 -1.1863 0.7213 0.7213 3.7513 3.7513 13.4704 13.4704 13.6088 13.6088 14.9721 14.9721 15.3561 15.3561 18.1946 18.1946 19.3437 19.3437 20.0704 20.0704 k = 0.0312 0.5000-0.0000 ( 1290 PWs) bands (ev): -3.8739 -3.8739 -3.8019 -3.8019 -1.4404 -1.4404 -1.3027 -1.3027 -1.1879 -1.1879 0.7309 0.7309 3.7585 3.7585 13.3838 13.3838 13.5976 13.5976 15.0290 15.0290 15.3314 15.3314 18.2171 18.2171 19.3573 19.3573 20.0967 20.0967 k = 0.0417 0.5000-0.0000 ( 1292 PWs) bands (ev): -3.8735 -3.8735 -3.8022 -3.8022 -1.4408 -1.4408 -1.3030 -1.3030 -1.1900 -1.1900 0.7441 0.7441 3.7685 3.7685 13.2670 13.2670 13.5929 13.5929 15.0573 15.0573 15.3348 15.3348 18.2471 18.2471 19.3759 19.3759 20.1335 20.1335 k = 0.0521 0.5000-0.0000 ( 1296 PWs) bands (ev): -3.8730 -3.8730 -3.8027 -3.8027 -1.4414 -1.4414 -1.3034 -1.3034 -1.1925 -1.1925 0.7611 0.7611 3.7813 3.7813 13.1309 13.1309 13.5913 13.5913 15.0212 15.0212 15.3964 15.3964 18.2837 18.2837 19.3992 19.3992 20.1806 20.1807 k = 0.0625 0.5000-0.0000 ( 1292 PWs) bands (ev): -3.8724 -3.8724 -3.8032 -3.8032 -1.4421 -1.4421 -1.3041 -1.3041 -1.1952 -1.1952 0.7816 0.7816 3.7971 3.7971 12.9820 12.9820 13.5911 13.5911 14.9374 14.9374 15.4966 15.4966 18.3256 18.3256 19.4266 19.4266 20.2380 20.2380 k = 0.0729 0.5000-0.0000 ( 1298 PWs) bands (ev): -3.8718 -3.8718 -3.8038 -3.8038 -1.4430 -1.4430 -1.3050 -1.3050 -1.1981 -1.1981 0.8057 0.8057 3.8158 3.8158 12.8245 12.8245 13.5918 13.5918 14.8271 14.8271 15.6123 15.6123 18.3720 18.3720 19.4576 19.4576 20.3054 20.3054 k = 0.0833 0.5000-0.0000 ( 1296 PWs) bands (ev): -3.8710 -3.8710 -3.8046 -3.8046 -1.4440 -1.4440 -1.3063 -1.3063 -1.2010 -1.2010 0.8330 0.8330 3.8373 3.8373 12.6611 12.6611 13.5930 13.5930 14.6996 14.6996 15.7341 15.7341 18.4218 18.4218 19.4918 19.4918 20.3824 20.3824 k = 0.0938 0.5000-0.0000 ( 1292 PWs) bands (ev): -3.8702 -3.8702 -3.8054 -3.8054 -1.4452 -1.4452 -1.3079 -1.3079 -1.2037 -1.2037 0.8636 0.8636 3.8618 3.8618 12.4936 12.4936 13.5946 13.5946 14.5590 14.5590 15.8578 15.8578 18.4744 18.4744 19.5286 19.5286 20.4689 20.4689 k = 0.1042 0.5000-0.0000 ( 1292 PWs) bands (ev): -3.8693 -3.8693 -3.8064 -3.8064 -1.4465 -1.4465 -1.3100 -1.3100 -1.2061 -1.2061 0.8973 0.8973 3.8893 3.8893 12.3232 12.3232 13.5964 13.5964 14.4079 14.4079 15.9814 15.9814 18.5293 18.5293 19.5676 19.5676 20.5643 20.5643 k = 0.1146 0.5000-0.0000 ( 1296 PWs) bands (ev): -3.8684 -3.8684 -3.8074 -3.8074 -1.4481 -1.4481 -1.3126 -1.3126 -1.2079 -1.2079 0.9339 0.9339 3.9197 3.9197 12.1509 12.1509 13.5985 13.5985 14.2481 14.2481 16.1037 16.1037 18.5859 18.5859 19.6084 19.6084 20.6682 20.6682 k = 0.1250 0.5000-0.0000 ( 1288 PWs) bands (ev): -3.8674 -3.8674 -3.8086 -3.8086 -1.4498 -1.4498 -1.3157 -1.3157 -1.2092 -1.2092 0.9734 0.9734 3.9531 3.9531 11.9774 11.9774 13.6007 13.6007 14.0812 14.0812 16.2241 16.2241 18.6440 18.6440 19.6508 19.6508 20.7798 20.7798 k = 0.1354 0.5000-0.0000 ( 1292 PWs) bands (ev): -3.8664 -3.8664 -3.8099 -3.8099 -1.4518 -1.4518 -1.3192 -1.3192 -1.2097 -1.2097 1.0154 1.0154 3.9896 3.9896 11.8034 11.8034 13.6025 13.6025 13.9086 13.9086 16.3423 16.3423 18.7033 18.7033 19.6946 19.6946 20.8984 20.8984 k = 0.1458 0.5000-0.0000 ( 1296 PWs) bands (ev): -3.8654 -3.8654 -3.8113 -3.8113 -1.4540 -1.4540 -1.3231 -1.3231 -1.2096 -1.2096 1.0600 1.0600 4.0290 4.0290 11.6292 11.6292 13.6016 13.6016 13.7336 13.7336 16.4580 16.4580 18.7634 18.7634 19.7396 19.7396 21.0232 21.0232 k = 0.1562 0.5000-0.0000 ( 1296 PWs) bands (ev): -3.8643 -3.8643 -3.8127 -3.8127 -1.4565 -1.4565 -1.3272 -1.3272 -1.2088 -1.2088 1.1070 1.1070 4.0716 4.0716 11.4554 11.4554 13.5331 13.5331 13.6221 13.6221 16.5713 16.5713 18.8243 18.8243 19.7859 19.7859 21.1531 21.1531 k = 0.1667 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8633 -3.8633 -3.8143 -3.8143 -1.4592 -1.4592 -1.3316 -1.3316 -1.2073 -1.2073 1.1562 1.1562 4.1172 4.1172 11.2822 11.2822 13.3536 13.3536 13.6181 13.6181 16.6822 16.6822 18.8856 18.8856 19.8336 19.8336 21.2872 21.2872 k = 0.1771 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8622 -3.8622 -3.8160 -3.8160 -1.4623 -1.4623 -1.3359 -1.3359 -1.2052 -1.2052 1.2075 1.2075 4.1660 4.1660 11.1100 11.1100 13.1650 13.1650 13.6203 13.6203 16.7907 16.7907 18.9471 18.9471 19.8829 19.8829 21.4242 21.4242 k = 0.1875 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8612 -3.8612 -3.8178 -3.8178 -1.4656 -1.4656 -1.3402 -1.3402 -1.2026 -1.2026 1.2607 1.2607 4.2179 4.2179 10.9391 10.9391 12.9731 12.9731 13.6234 13.6234 16.8971 16.8971 19.0084 19.0084 19.9342 19.9342 21.5628 21.5628 k = 0.1979 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8602 -3.8602 -3.8197 -3.8197 -1.4693 -1.4693 -1.3443 -1.3443 -1.1994 -1.1994 1.3156 1.3156 4.2729 4.2729 10.7696 10.7696 12.7790 12.7790 13.6270 13.6270 17.0015 17.0015 19.0693 19.0693 19.9876 19.9876 21.7015 21.7015 k = 0.2083 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8593 -3.8593 -3.8216 -3.8216 -1.4733 -1.4733 -1.3481 -1.3481 -1.1958 -1.1958 1.3722 1.3722 4.3312 4.3312 10.6019 10.6019 12.5832 12.5832 13.6307 13.6307 17.1040 17.1040 19.1295 19.1295 20.0438 20.0438 21.8388 21.8388 k = 0.2188 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8584 -3.8584 -3.8236 -3.8236 -1.4775 -1.4775 -1.3515 -1.3515 -1.1919 -1.1919 1.4302 1.4302 4.3927 4.3927 10.4362 10.4362 12.3863 12.3863 13.6346 13.6346 17.2047 17.2047 19.1886 19.1886 20.1030 20.1030 21.9729 21.9729 k = 0.2292 0.5000-0.0000 ( 1302 PWs) bands (ev): -3.8575 -3.8575 -3.8257 -3.8257 -1.4821 -1.4821 -1.3546 -1.3546 -1.1876 -1.1876 1.4896 1.4896 4.4575 4.4575 10.2727 10.2727 12.1884 12.1884 13.6386 13.6386 17.3039 17.3039 19.2462 19.2462 20.1657 20.1657 22.1022 22.1022 k = 0.2396 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8568 -3.8568 -3.8278 -3.8278 -1.4869 -1.4869 -1.3574 -1.3574 -1.1830 -1.1830 1.5501 1.5501 4.5255 4.5255 10.1116 10.1116 11.9901 11.9901 13.6427 13.6427 17.4016 17.4016 19.3021 19.3021 20.2324 20.2324 22.2247 22.2247 k = 0.2500 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8561 -3.8561 -3.8299 -3.8299 -1.4918 -1.4918 -1.3597 -1.3597 -1.1781 -1.1781 1.6116 1.6116 4.5968 4.5968 9.9531 9.9531 11.7917 11.7917 13.6469 13.6469 17.4979 17.4979 19.3560 19.3560 20.3034 20.3034 22.3384 22.3384 k = 0.2604 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8556 -3.8556 -3.8319 -3.8319 -1.4970 -1.4970 -1.3616 -1.3616 -1.1731 -1.1731 1.6739 1.6739 4.6714 4.6714 9.7974 9.7974 11.5933 11.5933 13.6511 13.6511 17.5928 17.5928 19.4079 19.4079 20.3789 20.3789 22.4416 22.4416 k = 0.2708 0.5000-0.0000 ( 1300 PWs) bands (ev): -3.8552 -3.8552 -3.8339 -3.8339 -1.5022 -1.5022 -1.3632 -1.3632 -1.1678 -1.1678 1.7369 1.7369 4.7493 4.7493 9.6448 9.6448 11.3953 11.3953 13.6552 13.6552 17.6863 17.6863 19.4576 19.4576 20.4591 20.4591 22.5324 22.5324 k = 0.2812 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8550 -3.8550 -3.8358 -3.8358 -1.5075 -1.5075 -1.3644 -1.3644 -1.1625 -1.1625 1.8003 1.8003 4.8306 4.8306 9.4955 9.4955 11.1979 11.1979 13.6594 13.6594 17.7784 17.7784 19.5053 19.5053 20.5442 20.5442 22.6092 22.6092 k = 0.2917 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8550 -3.8550 -3.8376 -3.8376 -1.5128 -1.5128 -1.3654 -1.3654 -1.1571 -1.1571 1.8639 1.8639 4.9152 4.9152 9.3497 9.3497 11.0013 11.0013 13.6636 13.6636 17.8690 17.8690 19.5510 19.5510 20.6340 20.6340 22.6709 22.6709 k = 0.3021 0.5000-0.0000 ( 1304 PWs) bands (ev): -3.8554 -3.8554 -3.8390 -3.8390 -1.5181 -1.5181 -1.3661 -1.3661 -1.1516 -1.1516 1.9275 1.9275 5.0031 5.0031 9.2077 9.2077 10.8057 10.8057 13.6677 13.6677 17.9579 17.9579 19.5952 19.5952 20.7284 20.7284 22.7167 22.7167 k = 0.3125 0.5000-0.0000 ( 1302 PWs) bands (ev): -3.8561 -3.8561 -3.8402 -3.8402 -1.5232 -1.5232 -1.3665 -1.3665 -1.1462 -1.1462 1.9909 1.9909 5.0944 5.0944 9.0696 9.0696 10.6114 10.6114 13.6717 13.6717 18.0450 18.0450 19.6379 19.6379 20.8273 20.8273 22.7464 22.7464 k = 0.3229 0.5000-0.0000 ( 1302 PWs) bands (ev): -3.8571 -3.8571 -3.8411 -3.8411 -1.5283 -1.5283 -1.3667 -1.3667 -1.1407 -1.1407 2.0538 2.0538 5.1890 5.1890 8.9359 8.9359 10.4185 10.4185 13.6756 13.6756 18.1299 18.1299 19.6797 19.6797 20.9304 20.9304 22.7602 22.7602 k = 0.3333 0.5000-0.0000 ( 1298 PWs) bands (ev): -3.8584 -3.8584 -3.8416 -3.8416 -1.5332 -1.5332 -1.3668 -1.3668 -1.1353 -1.1353 2.1160 2.1160 5.2869 5.2869 8.8066 8.8066 10.2273 10.2273 13.6794 13.6794 18.2125 18.2125 19.7208 19.7208 21.0374 21.0374 22.7590 22.7590 k = 0.3438 0.5000-0.0000 ( 1302 PWs) bands (ev): -3.8600 -3.8600 -3.8420 -3.8420 -1.5379 -1.5379 -1.3668 -1.3668 -1.1301 -1.1301 2.1772 2.1772 5.3881 5.3881 8.6822 8.6822 10.0380 10.0380 13.6831 13.6831 18.2923 18.2923 19.7617 19.7617 21.1480 21.1480 22.7439 22.7439 k = 0.3542 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8617 -3.8617 -3.8421 -3.8421 -1.5424 -1.5424 -1.3666 -1.3666 -1.1250 -1.1250 2.2370 2.2370 5.4925 5.4925 8.5629 8.5629 9.8507 9.8507 13.6867 13.6867 18.3691 18.3691 19.8028 19.8028 21.2617 21.2617 22.7166 22.7166 k = 0.3646 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8635 -3.8635 -3.8422 -3.8422 -1.5467 -1.5467 -1.3663 -1.3663 -1.1200 -1.1200 2.2952 2.2952 5.6001 5.6001 8.4490 8.4490 9.6658 9.6658 13.6901 13.6901 18.4422 18.4422 19.8443 19.8443 21.3781 21.3781 22.6789 22.6789 k = 0.3750 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8653 -3.8653 -3.8421 -3.8421 -1.5507 -1.5507 -1.3660 -1.3660 -1.1153 -1.1153 2.3514 2.3514 5.7108 5.7108 8.3408 8.3408 9.4833 9.4833 13.6933 13.6933 18.5115 18.5115 19.8865 19.8865 21.4964 21.4964 22.6328 22.6328 k = 0.3854 0.5000-0.0000 ( 1306 PWs) bands (ev): -3.8671 -3.8671 -3.8421 -3.8421 -1.5545 -1.5545 -1.3656 -1.3656 -1.1108 -1.1108 2.4051 2.4051 5.8245 5.8245 8.2386 8.2386 9.3038 9.3038 13.6963 13.6963 18.5763 18.5763 19.9295 19.9295 21.6158 21.6158 22.5806 22.5806 k = 0.3958 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8688 -3.8688 -3.8419 -3.8419 -1.5580 -1.5580 -1.3652 -1.3652 -1.1066 -1.1066 2.4561 2.4561 5.9410 5.9410 8.1426 8.1426 9.1275 9.1275 13.6991 13.6991 18.6364 18.6364 19.9734 19.9734 21.7351 21.7351 22.5250 22.5250 k = 0.4062 0.5000-0.0000 ( 1312 PWs) bands (ev): -3.8704 -3.8704 -3.8418 -3.8418 -1.5612 -1.5612 -1.3648 -1.3648 -1.1027 -1.1027 2.5040 2.5040 6.0603 6.0603 8.0531 8.0531 8.9549 8.9549 13.7017 13.7017 18.6912 18.6912 20.0180 20.0180 21.8519 21.8519 22.4693 22.4693 k = 0.4167 0.5000-0.0000 ( 1312 PWs) bands (ev): -3.8719 -3.8719 -3.8417 -3.8417 -1.5640 -1.5640 -1.3644 -1.3644 -1.0991 -1.0991 2.5482 2.5482 6.1819 6.1819 7.9700 7.9700 8.7868 8.7868 13.7041 13.7041 18.7407 18.7407 20.0628 20.0628 21.9615 21.9615 22.4194 22.4194 k = 0.4271 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8733 -3.8733 -3.8416 -3.8416 -1.5666 -1.5666 -1.3640 -1.3640 -1.0959 -1.0959 2.5885 2.5885 6.3056 6.3056 7.8933 7.8933 8.6241 8.6241 13.7062 13.7062 18.7844 18.7844 20.1072 20.1072 22.0525 22.0525 22.3872 22.3872 k = 0.4375 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8745 -3.8745 -3.8415 -3.8415 -1.5688 -1.5688 -1.3636 -1.3636 -1.0931 -1.0931 2.6244 2.6244 6.4308 6.4308 7.8225 7.8225 8.4684 8.4684 13.7080 13.7080 18.8223 18.8223 20.1503 20.1503 22.1025 22.1025 22.3957 22.3957 k = 0.4479 0.5000-0.0000 ( 1312 PWs) bands (ev): -3.8756 -3.8756 -3.8414 -3.8414 -1.5707 -1.5707 -1.3633 -1.3633 -1.0906 -1.0906 2.6555 2.6555 6.5566 6.5566 7.7562 7.7562 8.3223 8.3223 13.7096 13.7096 18.8543 18.8543 20.1908 20.1908 22.1019 22.1019 22.4540 22.4540 k = 0.4583 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8764 -3.8764 -3.8413 -3.8413 -1.5723 -1.5723 -1.3630 -1.3630 -1.0886 -1.0886 2.6815 2.6815 6.6813 6.6813 7.6924 7.6924 8.1898 8.1898 13.7109 13.7109 18.8804 18.8804 20.2272 20.2272 22.0755 22.0755 22.5361 22.5361 k = 0.4688 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8771 -3.8771 -3.8412 -3.8412 -1.5735 -1.5735 -1.3628 -1.3628 -1.0870 -1.0870 2.7021 2.7021 6.8022 6.8022 7.6282 7.6282 8.0771 8.0771 13.7119 13.7119 18.9006 18.9006 20.2579 20.2579 22.0446 22.0446 22.6184 22.6184 k = 0.4792 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8776 -3.8776 -3.8412 -3.8412 -1.5744 -1.5744 -1.3627 -1.3627 -1.0859 -1.0859 2.7170 2.7170 6.9132 6.9132 7.5624 7.5624 7.9917 7.9917 13.7127 13.7127 18.9150 18.9150 20.2814 20.2814 22.0184 22.0184 22.6875 22.6875 k = 0.4896 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8779 -3.8779 -3.8412 -3.8412 -1.5749 -1.5749 -1.3626 -1.3626 -1.0852 -1.0852 2.7260 2.7260 7.0004 7.0004 7.5033 7.5033 7.9394 7.9394 13.7131 13.7131 18.9236 18.9236 20.2961 20.2961 22.0013 22.0013 22.7337 22.7337 k = 0.5000 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8780 -3.8780 -3.8412 -3.8412 -1.5751 -1.5751 -1.3625 -1.3625 -1.0850 -1.0850 2.7291 2.7291 7.0363 7.0363 7.4767 7.4767 7.9220 7.9220 13.7133 13.7133 18.9265 18.9265 20.3012 20.3012 21.9954 21.9954 22.7500 22.7500 k = 0.5000 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8780 -3.8780 -3.8412 -3.8412 -1.5751 -1.5751 -1.3625 -1.3625 -1.0850 -1.0850 2.7291 2.7291 7.0363 7.0363 7.4767 7.4767 7.9220 7.9220 13.7133 13.7133 18.9265 18.9265 20.3012 20.3012 21.9954 21.9954 22.7500 22.7500 k = 0.4926 0.4926-0.0000 ( 1308 PWs) bands (ev): -3.8779 -3.8779 -3.8412 -3.8412 -1.5749 -1.5749 -1.3626 -1.3626 -1.0852 -1.0852 2.7260 2.7260 7.0007 7.0007 7.5028 7.5028 7.9396 7.9396 13.7131 13.7131 18.9236 18.9236 20.2962 20.2962 22.0013 22.0013 22.7338 22.7338 k = 0.4853 0.4853-0.0000 ( 1308 PWs) bands (ev): -3.8776 -3.8776 -3.8412 -3.8412 -1.5744 -1.5744 -1.3627 -1.3627 -1.0859 -1.0859 2.7170 2.7170 6.9158 6.9158 7.5575 7.5575 7.9940 7.9940 13.7127 13.7127 18.9150 18.9150 20.2816 20.2816 22.0184 22.0184 22.6879 22.6879 k = 0.4779 0.4779-0.0000 ( 1308 PWs) bands (ev): -3.8771 -3.8771 -3.8412 -3.8412 -1.5735 -1.5735 -1.3628 -1.3628 -1.0870 -1.0870 2.7019 2.7019 6.8104 6.8104 7.6104 7.6104 8.0867 8.0867 13.7119 13.7119 18.9004 18.9004 20.2588 20.2588 22.0445 22.0445 22.6198 22.6198 k = 0.4706 0.4706-0.0000 ( 1312 PWs) bands (ev): -3.8765 -3.8765 -3.8413 -3.8413 -1.5723 -1.5723 -1.3630 -1.3630 -1.0886 -1.0886 2.6808 2.6808 6.6993 6.6993 7.6526 7.6526 8.2121 8.2121 13.7107 13.7107 18.8795 18.8795 20.2296 20.2296 22.0759 22.0759 22.5390 22.5390 k = 0.4632 0.4632-0.0000 ( 1308 PWs) bands (ev): -3.8756 -3.8756 -3.8414 -3.8414 -1.5707 -1.5707 -1.3633 -1.3633 -1.0906 -1.0906 2.6535 2.6535 6.5889 6.5889 7.6867 7.6867 8.3611 8.3611 13.7092 13.7092 18.8520 18.8520 20.1961 20.1961 22.1048 22.1048 22.4576 22.4576 k = 0.4559 0.4559-0.0000 ( 1316 PWs) bands (ev): -3.8745 -3.8745 -3.8415 -3.8415 -1.5688 -1.5688 -1.3637 -1.3637 -1.0931 -1.0931 2.6202 2.6202 6.4823 6.4823 7.7169 7.7169 8.5262 8.5262 13.7071 13.7071 18.8177 18.8177 20.1605 20.1605 22.1139 22.1139 22.3956 22.3956 k = 0.4485 0.4485-0.0000 ( 1308 PWs) bands (ev): -3.8733 -3.8733 -3.8416 -3.8416 -1.5666 -1.5666 -1.3641 -1.3641 -1.0959 -1.0959 2.5807 2.5807 6.3813 6.3813 7.7461 7.7461 8.7028 8.7028 13.7045 13.7045 18.7761 18.7761 20.1248 20.1248 22.0793 22.0793 22.3783 22.3783 k = 0.4412 0.4412-0.0000 ( 1312 PWs) bands (ev): -3.8719 -3.8719 -3.8417 -3.8417 -1.5640 -1.5640 -1.3646 -1.3646 -1.0991 -1.0991 2.5352 2.5352 6.2870 6.2870 7.7760 7.7760 8.8880 8.8880 13.7012 13.7012 18.7271 18.7271 20.0905 20.0905 22.0045 22.0045 22.4031 22.4031 k = 0.4338 0.4338-0.0000 ( 1308 PWs) bands (ev): -3.8704 -3.8704 -3.8419 -3.8419 -1.5611 -1.5611 -1.3651 -1.3651 -1.1027 -1.1027 2.4838 2.4838 6.1999 6.1999 7.8075 7.8075 9.0801 9.0801 13.6971 13.6971 18.6708 18.6708 20.0587 20.0587 21.9121 21.9121 22.4474 22.4474 k = 0.4265 0.4265-0.0000 ( 1308 PWs) bands (ev): -3.8687 -3.8687 -3.8421 -3.8421 -1.5579 -1.5579 -1.3657 -1.3657 -1.1066 -1.1066 2.4266 2.4266 6.1206 6.1206 7.8411 7.8411 9.2780 9.2780 13.6921 13.6921 18.6074 18.6074 20.0303 20.0303 21.8150 21.8150 22.4984 22.4984 k = 0.4191 0.4191-0.0000 ( 1304 PWs) bands (ev): -3.8669 -3.8669 -3.8423 -3.8423 -1.5544 -1.5544 -1.3664 -1.3664 -1.1108 -1.1108 2.3637 2.3637 6.0493 6.0493 7.8770 7.8770 9.4809 9.4809 13.6861 13.6861 18.5374 18.5374 20.0057 20.0057 21.7186 21.7186 22.5506 22.5506 k = 0.4118 0.4118-0.0000 ( 1302 PWs) bands (ev): -3.8651 -3.8651 -3.8425 -3.8425 -1.5506 -1.5506 -1.3671 -1.3671 -1.1153 -1.1153 2.2954 2.2954 5.9860 5.9860 7.9156 7.9156 9.6882 9.6882 13.6789 13.6789 18.4612 18.4612 19.9848 19.9848 21.6256 21.6256 22.6009 22.6009 k = 0.4044 0.4044-0.0000 ( 1300 PWs) bands (ev): -3.8631 -3.8631 -3.8427 -3.8427 -1.5465 -1.5465 -1.3678 -1.3678 -1.1200 -1.1200 2.2221 2.2221 5.9307 5.9307 7.9568 7.9568 9.8995 9.8995 13.6704 13.6704 18.3797 18.3797 19.9674 19.9674 21.5375 21.5375 22.6477 22.6477 k = 0.3971 0.3971-0.0000 ( 1300 PWs) bands (ev): -3.8611 -3.8611 -3.8429 -3.8429 -1.5421 -1.5421 -1.3686 -1.3686 -1.1249 -1.1249 2.1441 2.1441 5.8834 5.8834 8.0007 8.0007 10.1142 10.1142 13.6604 13.6604 18.2934 18.2934 19.9533 19.9533 21.4555 21.4555 22.6896 22.6896 k = 0.3897 0.3897-0.0000 ( 1300 PWs) bands (ev): -3.8590 -3.8590 -3.8432 -3.8432 -1.5374 -1.5374 -1.3695 -1.3695 -1.1301 -1.1301 2.0617 2.0617 5.8438 5.8438 8.0473 8.0473 10.3321 10.3321 13.6488 13.6488 18.2032 18.2032 19.9420 19.9420 21.3802 21.3802 22.7257 22.7257 k = 0.3824 0.3824-0.0000 ( 1300 PWs) bands (ev): -3.8568 -3.8568 -3.8435 -3.8435 -1.5325 -1.5325 -1.3704 -1.3704 -1.1353 -1.1353 1.9754 1.9754 5.8117 5.8117 8.0966 8.0966 10.5529 10.5529 13.6355 13.6355 18.1097 18.1097 19.9331 19.9331 21.3124 21.3124 22.7550 22.7550 k = 0.3750 0.3750-0.0000 ( 1300 PWs) bands (ev): -3.8547 -3.8547 -3.8438 -3.8438 -1.5273 -1.5273 -1.3713 -1.3713 -1.1407 -1.1407 1.8857 1.8857 5.7868 5.7868 8.1486 8.1486 10.7762 10.7762 13.6203 13.6203 18.0136 18.0136 19.9261 19.9261 21.2523 21.2523 22.7771 22.7771 k = 0.3676 0.3676-0.0000 ( 1304 PWs) bands (ev): -3.8526 -3.8526 -3.8441 -3.8441 -1.5220 -1.5220 -1.3723 -1.3723 -1.1461 -1.1461 1.7930 1.7930 5.7688 5.7688 8.2031 8.2031 11.0017 11.0017 13.6031 13.6031 17.9156 17.9156 19.9209 19.9209 21.2004 21.2004 22.7912 22.7912 k = 0.3603 0.3603-0.0000 ( 1304 PWs) bands (ev): -3.8505 -3.8505 -3.8443 -3.8443 -1.5164 -1.5164 -1.3733 -1.3733 -1.1516 -1.1516 1.6977 1.6977 5.7574 5.7574 8.2603 8.2603 11.2292 11.2292 13.5838 13.5838 17.8162 17.8162 19.9171 19.9171 21.1567 21.1567 22.7971 22.7971 k = 0.3529 0.3529-0.0000 ( 1304 PWs) bands (ev): -3.8486 -3.8486 -3.8446 -3.8446 -1.5107 -1.5107 -1.3744 -1.3744 -1.1570 -1.1570 1.6004 1.6004 5.7523 5.7523 8.3200 8.3200 11.4582 11.4582 13.5623 13.5623 17.7159 17.7159 19.9148 19.9148 21.1211 21.1211 22.7943 22.7943 k = 0.3456 0.3456-0.0000 ( 1304 PWs) bands (ev): -3.8470 -3.8470 -3.8445 -3.8445 -1.5048 -1.5048 -1.3754 -1.3754 -1.1624 -1.1624 1.5013 1.5013 5.7532 5.7532 8.3821 8.3821 11.6884 11.6884 13.5384 13.5384 17.6154 17.6154 19.9139 19.9139 21.0934 21.0934 22.7827 22.7827 k = 0.3382 0.3382-0.0000 ( 1312 PWs) bands (ev): -3.8463 -3.8463 -3.8436 -3.8436 -1.4988 -1.4988 -1.3766 -1.3766 -1.1677 -1.1677 1.4009 1.4009 5.7597 5.7597 8.4466 8.4466 11.9193 11.9193 13.5122 13.5122 17.5150 17.5150 19.9147 19.9147 21.0734 21.0734 22.7620 22.7620 k = 0.3309 0.3309-0.0000 ( 1312 PWs) bands (ev): -3.8464 -3.8464 -3.8421 -3.8421 -1.4928 -1.4928 -1.3777 -1.3777 -1.1728 -1.1728 1.2997 1.2997 5.7717 5.7717 8.5135 8.5135 12.1504 12.1504 13.4836 13.4836 17.4154 17.4154 19.9175 19.9175 21.0604 21.0604 22.7323 22.7323 k = 0.3235 0.3235-0.0000 ( 1308 PWs) bands (ev): -3.8468 -3.8468 -3.8404 -3.8404 -1.4867 -1.4867 -1.3788 -1.3788 -1.1778 -1.1778 1.1979 1.1979 5.7887 5.7887 8.5825 8.5825 12.3812 12.3812 13.4526 13.4526 17.3171 17.3171 19.9224 19.9224 21.0540 21.0540 22.6937 22.6937 k = 0.3162 0.3162-0.0000 ( 1304 PWs) bands (ev): -3.8472 -3.8472 -3.8388 -3.8388 -1.4805 -1.4805 -1.3800 -1.3800 -1.1825 -1.1825 1.0959 1.0959 5.8106 5.8106 8.6538 8.6538 12.6108 12.6108 13.4193 13.4193 17.2209 17.2209 19.9300 19.9300 21.0535 21.0535 22.6463 22.6463 k = 0.3088 0.3088-0.0000 ( 1306 PWs) bands (ev): -3.8476 -3.8476 -3.8373 -3.8373 -1.4744 -1.4744 -1.3812 -1.3812 -1.1869 -1.1869 0.9940 0.9940 5.8372 5.8372 8.7271 8.7271 12.8381 12.8381 13.3839 13.3839 17.1276 17.1276 19.9405 19.9405 21.0582 21.0582 22.5906 22.5906 k = 0.3015 0.3015-0.0000 ( 1306 PWs) bands (ev): -3.8481 -3.8481 -3.8360 -3.8360 -1.4684 -1.4684 -1.3824 -1.3824 -1.1910 -1.1910 0.8925 0.8925 5.8682 5.8682 8.8024 8.8024 13.0613 13.0613 13.3473 13.3473 17.0381 17.0381 19.9543 19.9543 21.0674 21.0674 22.5269 22.5269 k = 0.2941 0.2941-0.0000 ( 1304 PWs) bands (ev): -3.8486 -3.8486 -3.8347 -3.8347 -1.4625 -1.4625 -1.3836 -1.3836 -1.1947 -1.1947 0.7916 0.7916 5.9035 5.9035 8.8796 8.8796 13.2616 13.2616 13.3266 13.3266 16.9540 16.9540 19.9716 19.9716 21.0803 21.0803 22.4559 22.4559 k = 0.2868 0.2868-0.0000 ( 1304 PWs) bands (ev): -3.8491 -3.8491 -3.8337 -3.8337 -1.4567 -1.4567 -1.3848 -1.3848 -1.1979 -1.1979 0.6915 0.6915 5.9428 5.9428 8.9586 8.9586 13.2566 13.2566 13.5027 13.5027 16.8768 16.8768 19.9926 19.9926 21.0963 21.0963 22.3784 22.3784 k = 0.2794 0.2794-0.0000 ( 1304 PWs) bands (ev): -3.8496 -3.8496 -3.8328 -3.8328 -1.4512 -1.4512 -1.3860 -1.3860 -1.2007 -1.2007 0.5925 0.5925 5.9861 5.9861 9.0393 9.0393 13.2139 13.2139 13.7054 13.7054 16.8091 16.8091 20.0172 20.0172 21.1148 21.1148 22.2950 22.2950 k = 0.2721 0.2721-0.0000 ( 1304 PWs) bands (ev): -3.8502 -3.8502 -3.8321 -3.8321 -1.4459 -1.4459 -1.3873 -1.3873 -1.2030 -1.2030 0.4947 0.4947 6.0331 6.0331 9.1216 9.1216 13.1680 13.1680 13.8974 13.8974 16.7536 16.7536 20.0456 20.0456 21.1351 21.1351 22.2067 22.2067 k = 0.2647 0.2647-0.0000 ( 1306 PWs) bands (ev): -3.8508 -3.8508 -3.8315 -3.8315 -1.4409 -1.4409 -1.3885 -1.3885 -1.2047 -1.2047 0.3984 0.3984 6.0838 6.0838 9.2054 9.2054 13.1201 13.1201 14.0733 14.0733 16.7144 16.7144 20.0775 20.0775 21.1565 21.1565 22.1145 22.1145 k = 0.2574 0.2574-0.0000 ( 1300 PWs) bands (ev): -3.8513 -3.8513 -3.8312 -3.8312 -1.4362 -1.4362 -1.3897 -1.3897 -1.2059 -1.2059 0.3036 0.3036 6.1380 6.1380 9.2906 9.2906 13.0705 13.0705 14.2283 14.2283 16.6961 16.6961 20.1125 20.1125 21.1786 21.1786 22.0195 22.0195 k = 0.2500 0.2500-0.0000 ( 1298 PWs) bands (ev): -3.8520 -3.8520 -3.8310 -3.8310 -1.4320 -1.4320 -1.3909 -1.3909 -1.2064 -1.2064 0.2106 0.2106 6.1955 6.1955 9.3770 9.3770 13.0195 13.0195 14.3571 14.3571 16.7035 16.7035 20.1503 20.1503 21.2008 21.2008 21.9227 21.9227 k = 0.2426 0.2426-0.0000 ( 1298 PWs) bands (ev): -3.8526 -3.8526 -3.8310 -3.8310 -1.4281 -1.4281 -1.3921 -1.3921 -1.2064 -1.2064 0.1195 0.1195 6.2564 6.2564 9.4646 9.4646 12.9674 12.9674 14.4548 14.4548 16.7410 16.7410 20.1901 20.1901 21.2225 21.2225 21.8255 21.8255 k = 0.2353 0.2353-0.0000 ( 1300 PWs) bands (ev): -3.8532 -3.8532 -3.8312 -3.8312 -1.4247 -1.4247 -1.3932 -1.3932 -1.2057 -1.2057 0.0303 0.0303 6.3205 6.3205 9.5532 9.5532 12.9143 12.9143 14.5187 14.5187 16.8112 16.8112 20.2310 20.2310 21.2429 21.2429 21.7295 21.7295 k = 0.2279 0.2279-0.0000 ( 1302 PWs) bands (ev): -3.8538 -3.8538 -3.8315 -3.8315 -1.4216 -1.4216 -1.3944 -1.3944 -1.2044 -1.2044 -0.0568 -0.0568 6.3876 6.3876 9.6426 9.6426 12.8606 12.8606 14.5488 14.5488 16.9137 16.9137 20.2718 20.2718 21.2609 21.2609 21.6373 21.6373 k = 0.2206 0.2206-0.0000 ( 1304 PWs) bands (ev): -3.8545 -3.8545 -3.8321 -3.8321 -1.4191 -1.4191 -1.3955 -1.3955 -1.2025 -1.2025 -0.1417 -0.1417 6.4577 6.4577 9.7328 9.7328 12.8063 12.8063 14.5476 14.5476 17.0454 17.0454 20.3110 20.3110 21.2732 21.2732 21.5535 21.5535 k = 0.2132 0.2132-0.0000 ( 1308 PWs) bands (ev): -3.8551 -3.8551 -3.8327 -3.8327 -1.4169 -1.4169 -1.3966 -1.3966 -1.2002 -1.2002 -0.2243 -0.2243 6.5307 6.5307 9.8235 9.8235 12.7518 12.7518 14.5196 14.5196 17.2015 17.2015 20.3466 20.3466 21.2716 21.2716 21.4883 21.4883 k = 0.2059 0.2059-0.0000 ( 1308 PWs) bands (ev): -3.8558 -3.8558 -3.8336 -3.8336 -1.4151 -1.4151 -1.3977 -1.3977 -1.1973 -1.1973 -0.3046 -0.3046 6.6066 6.6066 9.9147 9.9147 12.6972 12.6972 14.4696 14.4696 17.3766 17.3766 20.3763 20.3763 21.2420 21.2420 21.4579 21.4579 k = 0.1985 0.1985-0.0000 ( 1307 PWs) bands (ev): -3.8565 -3.8565 -3.8346 -3.8346 -1.4137 -1.4137 -1.3988 -1.3988 -1.1940 -1.1940 -0.3823 -0.3823 6.6850 6.6850 10.0060 10.0060 12.6427 12.6427 14.4023 14.4023 17.5654 17.5654 20.3977 20.3977 21.1855 21.1855 21.4641 21.4641 k = 0.1912 0.1912-0.0000 ( 1303 PWs) bands (ev): -3.8571 -3.8571 -3.8357 -3.8357 -1.4126 -1.4126 -1.3998 -1.3998 -1.1904 -1.1904 -0.4576 -0.4576 6.7661 6.7661 10.0975 10.0975 12.5886 12.5886 14.3213 14.3213 17.7635 17.7635 20.4086 20.4086 21.1179 21.1179 21.4935 21.4935 k = 0.1838 0.1838-0.0000 ( 1303 PWs) bands (ev): -3.8578 -3.8578 -3.8369 -3.8369 -1.4119 -1.4119 -1.4008 -1.4008 -1.1866 -1.1866 -0.5302 -0.5302 6.8496 6.8496 10.1887 10.1887 12.5350 12.5350 14.2297 14.2297 17.9671 17.9671 20.4074 20.4074 21.0492 21.0492 21.5384 21.5384 k = 0.1765 0.1765-0.0000 ( 1307 PWs) bands (ev): -3.8585 -3.8585 -3.8383 -3.8383 -1.4113 -1.4113 -1.4017 -1.4017 -1.1826 -1.1826 -0.6000 -0.6000 6.9355 6.9355 10.2796 10.2796 12.4822 12.4822 14.1297 14.1297 18.1727 18.1727 20.3935 20.3935 20.9830 20.9830 21.5964 21.5964 k = 0.1691 0.1691-0.0000 ( 1303 PWs) bands (ev): -3.8592 -3.8592 -3.8398 -3.8398 -1.4110 -1.4110 -1.4027 -1.4027 -1.1785 -1.1785 -0.6671 -0.6671 7.0236 7.0236 10.3699 10.3699 12.4304 12.4304 14.0232 14.0232 18.3771 18.3771 20.3679 20.3679 20.9206 20.9206 21.6668 21.6668 k = 0.1618 0.1618-0.0000 ( 1303 PWs) bands (ev): -3.8598 -3.8598 -3.8413 -3.8413 -1.4109 -1.4109 -1.4035 -1.4035 -1.1746 -1.1746 -0.7312 -0.7312 7.1137 7.1137 10.4593 10.4593 12.3797 12.3797 13.9116 13.9116 18.5773 18.5773 20.3327 20.3327 20.8623 20.8623 21.7490 21.7490 k = 0.1544 0.1544-0.0000 ( 1313 PWs) bands (ev): -3.8605 -3.8605 -3.8429 -3.8429 -1.4109 -1.4109 -1.4044 -1.4044 -1.1710 -1.1710 -0.7922 -0.7922 7.2058 7.2058 10.5475 10.5475 12.3303 12.3303 13.7960 13.7960 18.7699 18.7699 20.2906 20.2906 20.8084 20.8084 21.8425 21.8425 k = 0.1471 0.1471-0.0000 ( 1313 PWs) bands (ev): -3.8612 -3.8612 -3.8446 -3.8446 -1.4111 -1.4111 -1.4052 -1.4052 -1.1679 -1.1679 -0.8498 -0.8498 7.2996 7.2996 10.6344 10.6344 12.2824 12.2824 13.6774 13.6774 18.9511 18.9511 20.2441 20.2441 20.7603 20.7603 21.9465 21.9465 k = 0.1397 0.1397-0.0000 ( 1313 PWs) bands (ev): -3.8618 -3.8618 -3.8463 -3.8463 -1.4113 -1.4113 -1.4060 -1.4060 -1.1658 -1.1658 -0.9038 -0.9038 7.3949 7.3949 10.7194 10.7194 12.2363 12.2363 13.5567 13.5567 19.1164 19.1164 20.1956 20.1956 20.7205 20.7205 22.0603 22.0603 k = 0.1324 0.1324-0.0000 ( 1313 PWs) bands (ev): -3.8624 -3.8624 -3.8481 -3.8481 -1.4116 -1.4116 -1.4067 -1.4067 -1.1652 -1.1652 -0.9533 -0.9533 7.4915 7.4915 10.8023 10.8023 12.1920 12.1920 13.4344 13.4344 19.2606 19.2606 20.1464 20.1464 20.6932 20.6932 22.1834 22.1834 k = 0.1250 0.1250-0.0000 ( 1311 PWs) bands (ev): -3.8631 -3.8631 -3.8499 -3.8499 -1.4120 -1.4120 -1.4073 -1.4073 -1.1675 -1.1675 -0.9973 -0.9973 7.5892 7.5892 10.8827 10.8827 12.1498 12.1498 13.3115 13.3115 19.3780 19.3780 20.0971 20.0971 20.6838 20.6838 22.3150 22.3150 k = 0.1176 0.1176-0.0000 ( 1315 PWs) bands (ev): -3.8637 -3.8637 -3.8516 -3.8516 -1.4124 -1.4124 -1.4080 -1.4080 -1.1745 -1.1745 -1.0338 -1.0338 7.6877 7.6877 10.9601 10.9601 12.1099 12.1099 13.1884 13.1884 19.4645 19.4645 20.0470 20.0470 20.6973 20.6973 22.4545 22.4545 k = 0.1103 0.1103-0.0000 ( 1315 PWs) bands (ev): -3.8642 -3.8642 -3.8534 -3.8534 -1.4129 -1.4129 -1.4086 -1.4086 -1.1887 -1.1887 -1.0603 -1.0603 7.7866 7.7866 11.0339 11.0339 12.0726 12.0726 13.0659 13.0659 19.5195 19.5195 19.9951 19.9951 20.7357 20.7357 22.6011 22.6011 k = 0.1029 0.1029-0.0000 ( 1315 PWs) bands (ev): -3.8648 -3.8648 -3.8551 -3.8551 -1.4134 -1.4134 -1.4091 -1.4091 -1.2107 -1.2107 -1.0763 -1.0763 7.8855 7.8855 11.1036 11.1036 12.0381 12.0381 12.9448 12.9448 19.5471 19.5471 19.9406 19.9406 20.7964 20.7964 22.7540 22.7540 k = 0.0956 0.0956-0.0000 ( 1315 PWs) bands (ev): -3.8653 -3.8653 -3.8568 -3.8568 -1.4139 -1.4139 -1.4096 -1.4096 -1.2381 -1.2381 -1.0843 -1.0843 7.9841 7.9841 11.1685 11.1685 12.0067 12.0067 12.8259 12.8259 19.5539 19.5539 19.8835 19.8835 20.8730 20.8730 22.9119 22.9119 k = 0.0882 0.0882-0.0000 ( 1315 PWs) bands (ev): -3.8658 -3.8658 -3.8584 -3.8584 -1.4145 -1.4145 -1.4101 -1.4101 -1.2675 -1.2675 -1.0875 -1.0875 8.0817 8.0817 11.2277 11.2277 11.9790 11.9790 12.7099 12.7099 19.5470 19.5470 19.8246 19.8246 20.9583 20.9583 23.0736 23.0736 k = 0.0809 0.0809-0.0000 ( 1323 PWs) bands (ev): -3.8663 -3.8663 -3.8599 -3.8599 -1.4151 -1.4151 -1.4105 -1.4105 -1.2966 -1.2966 -1.0882 -1.0882 8.1778 8.1778 11.2803 11.2803 11.9552 11.9552 12.5979 12.5979 19.5319 19.5319 19.7653 19.7653 21.0462 21.0462 23.2373 23.2373 k = 0.0735 0.0735-0.0000 ( 1323 PWs) bands (ev): -3.8667 -3.8667 -3.8614 -3.8614 -1.4159 -1.4159 -1.4108 -1.4108 -1.3243 -1.3243 -1.0876 -1.0876 8.2716 8.2716 11.3252 11.3252 11.9360 11.9360 12.4910 12.4910 19.5124 19.5124 19.7069 19.7069 21.1323 21.1323 23.4011 23.4011 k = 0.0662 0.0662-0.0000 ( 1327 PWs) bands (ev): -3.8671 -3.8671 -3.8627 -3.8627 -1.4169 -1.4169 -1.4112 -1.4112 -1.3496 -1.3496 -1.0863 -1.0863 8.3624 8.3624 11.3616 11.3616 11.9219 11.9219 12.3903 12.3903 19.4911 19.4911 19.6507 19.6507 21.2137 21.2137 23.5629 23.5629 k = 0.0588 0.0588-0.0000 ( 1327 PWs) bands (ev): -3.8675 -3.8675 -3.8640 -3.8640 -1.4186 -1.4186 -1.4115 -1.4115 -1.3720 -1.3720 -1.0848 -1.0848 8.4491 8.4491 11.3884 11.3884 11.9131 11.9131 12.2973 12.2973 19.4698 19.4698 19.5976 19.5976 21.2885 21.2885 23.7200 23.7200 k = 0.0515 0.0515-0.0000 ( 1333 PWs) bands (ev): -3.8678 -3.8678 -3.8651 -3.8651 -1.4218 -1.4218 -1.4117 -1.4117 -1.3902 -1.3902 -1.0831 -1.0831 8.5306 8.5306 11.4054 11.4054 11.9095 11.9095 12.2132 12.2132 19.4494 19.4494 19.5487 19.5487 21.3554 21.3554 23.8697 23.8697 k = 0.0441 0.0441-0.0000 ( 1333 PWs) bands (ev): -3.8681 -3.8681 -3.8661 -3.8661 -1.4285 -1.4285 -1.4120 -1.4120 -1.4023 -1.4023 -1.0815 -1.0815 8.6056 8.6056 11.4131 11.4131 11.9105 11.9105 12.1393 12.1393 19.4309 19.4309 19.5048 19.5048 21.4140 21.4140 24.0092 24.0092 k = 0.0368 0.0368-0.0000 ( 1333 PWs) bands (ev): -3.8684 -3.8684 -3.8670 -3.8670 -1.4388 -1.4388 -1.4121 -1.4121 -1.4080 -1.4080 -1.0801 -1.0801 8.6729 8.6729 11.4129 11.4129 11.9149 11.9149 12.0766 12.0766 19.4146 19.4146 19.4666 19.4666 21.4637 21.4637 24.1352 24.1352 k = 0.0294 0.0294-0.0000 ( 1333 PWs) bands (ev): -3.8686 -3.8686 -3.8677 -3.8677 -1.4495 -1.4495 -1.4123 -1.4123 -1.4104 -1.4104 -1.0789 -1.0789 8.7307 8.7307 11.4069 11.4069 11.9212 11.9212 12.0259 12.0259 19.4009 19.4009 19.4345 19.4345 21.5044 21.5044 24.2444 24.2444 k = 0.0221 0.0221-0.0000 ( 1333 PWs) bands (ev): -3.8687 -3.8687 -3.8682 -3.8682 -1.4585 -1.4585 -1.4124 -1.4124 -1.4115 -1.4115 -1.0779 -1.0779 8.7778 8.7778 11.3980 11.3980 11.9278 11.9278 11.9871 11.9871 19.3901 19.3901 19.4092 19.4092 21.5361 21.5361 24.3336 24.3336 k = 0.0147 0.0147-0.0000 ( 1333 PWs) bands (ev): -3.8688 -3.8688 -3.8686 -3.8686 -1.4652 -1.4652 -1.4125 -1.4125 -1.4121 -1.4121 -1.0771 -1.0771 8.8126 8.8126 11.3890 11.3890 11.9335 11.9335 11.9599 11.9599 19.3822 19.3822 19.3908 19.3908 21.5587 21.5587 24.3999 24.3999 k = 0.0074 0.0074-0.0000 ( 1333 PWs) bands (ev): -3.8689 -3.8689 -3.8689 -3.8689 -1.4693 -1.4693 -1.4125 -1.4125 -1.4124 -1.4124 -1.0767 -1.0767 8.8340 8.8340 11.3824 11.3824 11.9373 11.9373 11.9439 11.9439 19.3775 19.3775 19.3796 19.3796 21.5723 21.5723 24.4408 24.4408 k = 0.0000 0.0000 0.0000 ( 1309 PWs) bands (ev): -3.8689 -3.8689 -3.8689 -3.8689 -1.4707 -1.4707 -1.4125 -1.4125 -1.4125 -1.4125 -1.0765 -1.0765 8.8412 8.8412 11.3801 11.3801 11.9386 11.9386 11.9386 11.9386 19.3760 19.3760 19.3760 19.3760 21.5768 21.5768 24.4546 24.4546 k = 0.0000 0.0000 0.0000 ( 1309 PWs) bands (ev): -3.8689 -3.8689 -3.8689 -3.8689 -1.4707 -1.4707 -1.4125 -1.4125 -1.4125 -1.4125 -1.0765 -1.0765 8.8412 8.8412 11.3801 11.3801 11.9386 11.9386 11.9386 11.9386 19.3760 19.3760 19.3760 19.3760 21.5768 21.5768 24.4546 24.4546 k = 0.0060 0.0060 0.0060 ( 1333 PWs) bands (ev): -3.8689 -3.8689 -3.8689 -3.8689 -1.4693 -1.4693 -1.4125 -1.4125 -1.4125 -1.4125 -1.0767 -1.0767 8.8340 8.8340 11.3824 11.3824 11.9367 11.9367 11.9444 11.9444 19.3784 19.3784 19.3788 19.3788 21.5722 21.5722 24.4400 24.4400 k = 0.0120 0.0120 0.0120 ( 1333 PWs) bands (ev): -3.8688 -3.8688 -3.8687 -3.8687 -1.4652 -1.4652 -1.4124 -1.4124 -1.4122 -1.4122 -1.0771 -1.0771 8.8125 8.8125 11.3888 11.3888 11.9312 11.9312 11.9624 11.9624 19.3858 19.3858 19.3873 19.3873 21.5585 21.5585 24.3970 24.3970 k = 0.0181 0.0181 0.0181 ( 1333 PWs) bands (ev): -3.8685 -3.8685 -3.8684 -3.8684 -1.4585 -1.4585 -1.4121 -1.4121 -1.4118 -1.4118 -1.0779 -1.0779 8.7777 8.7777 11.3971 11.3971 11.9220 11.9220 11.9937 11.9937 19.3981 19.3981 19.4016 19.4016 21.5356 21.5356 24.3282 24.3282 k = 0.0241 0.0241 0.0241 ( 1333 PWs) bands (ev): -3.8682 -3.8682 -3.8680 -3.8680 -1.4495 -1.4495 -1.4113 -1.4113 -1.4112 -1.4112 -1.0789 -1.0789 8.7309 8.7309 11.4046 11.4046 11.9093 11.9093 12.0398 12.0398 19.4151 19.4151 19.4214 19.4214 21.5031 21.5031 24.2373 24.2373 k = 0.0301 0.0301 0.0301 ( 1333 PWs) bands (ev): -3.8678 -3.8678 -3.8675 -3.8675 -1.4392 -1.4392 -1.4104 -1.4104 -1.4090 -1.4090 -1.0801 -1.0801 8.6737 8.6737 11.4088 11.4088 11.8930 11.8930 12.1014 12.1014 19.4365 19.4365 19.4467 19.4467 21.4610 21.4610 24.1284 24.1284 k = 0.0361 0.0361 0.0361 ( 1333 PWs) bands (ev): -3.8674 -3.8674 -3.8668 -3.8668 -1.4300 -1.4300 -1.4095 -1.4095 -1.4029 -1.4029 -1.0815 -1.0815 8.6078 8.6078 11.4081 11.4081 11.8734 11.8734 12.1786 12.1786 19.4621 19.4621 19.4773 19.4773 21.4090 21.4090 24.0056 24.0056 k = 0.0422 0.0422 0.0422 ( 1333 PWs) bands (ev): -3.8668 -3.8668 -3.8661 -3.8661 -1.4250 -1.4250 -1.4084 -1.4084 -1.3900 -1.3900 -1.0830 -1.0830 8.5349 8.5349 11.4017 11.4017 11.8505 11.8505 12.2706 12.2706 19.4913 19.4913 19.5131 19.5131 21.3469 21.3469 23.8727 23.8727 k = 0.0482 0.0482 0.0482 ( 1327 PWs) bands (ev): -3.8662 -3.8662 -3.8652 -3.8652 -1.4233 -1.4233 -1.4071 -1.4071 -1.3713 -1.3713 -1.0844 -1.0844 8.4563 8.4563 11.3897 11.3897 11.8245 11.8245 12.3757 12.3757 19.5237 19.5237 19.5539 19.5539 21.2748 21.2748 23.7333 23.7333 k = 0.0542 0.0542 0.0542 ( 1327 PWs) bands (ev): -3.8655 -3.8655 -3.8643 -3.8643 -1.4230 -1.4230 -1.4057 -1.4057 -1.3488 -1.3488 -1.0857 -1.0857 8.3736 8.3736 11.3725 11.3725 11.7956 11.7956 12.4922 12.4922 19.5584 19.5584 19.5994 19.5994 21.1931 21.1931 23.5900 23.5900 k = 0.0602 0.0602 0.0602 ( 1321 PWs) bands (ev): -3.8647 -3.8647 -3.8633 -3.8633 -1.4233 -1.4233 -1.4041 -1.4041 -1.3236 -1.3236 -1.0865 -1.0865 8.2877 8.2877 11.3506 11.3506 11.7639 11.7639 12.6183 12.6183 19.5944 19.5944 19.6493 19.6493 21.1023 21.1023 23.4451 23.4451 k = 0.0663 0.0663 0.0663 ( 1321 PWs) bands (ev): -3.8638 -3.8638 -3.8623 -3.8623 -1.4240 -1.4240 -1.4024 -1.4024 -1.2966 -1.2966 -1.0863 -1.0863 8.1998 8.1998 11.3246 11.3246 11.7297 11.7297 12.7525 12.7525 19.6302 19.6302 19.7034 19.7034 21.0039 21.0039 23.3004 23.3004 k = 0.0723 0.0723 0.0723 ( 1315 PWs) bands (ev): -3.8629 -3.8629 -3.8612 -3.8612 -1.4249 -1.4249 -1.4004 -1.4004 -1.2685 -1.2685 -1.0842 -1.0842 8.1105 8.1105 11.2951 11.2951 11.6930 11.6930 12.8932 12.8932 19.6638 19.6638 19.7614 19.7614 20.8999 20.8999 23.1573 23.1573 k = 0.0783 0.0783 0.0783 ( 1315 PWs) bands (ev): -3.8619 -3.8619 -3.8600 -3.8600 -1.4259 -1.4259 -1.3983 -1.3983 -1.2412 -1.2412 -1.0788 -1.0788 8.0207 8.0207 11.2626 11.2626 11.6543 11.6543 13.0390 13.0390 19.6920 19.6920 19.8227 19.8227 20.7937 20.7937 23.0168 23.0168 k = 0.0843 0.0843 0.0843 ( 1315 PWs) bands (ev): -3.8608 -3.8608 -3.8588 -3.8588 -1.4269 -1.4269 -1.3961 -1.3961 -1.2169 -1.2169 -1.0675 -1.0675 7.9308 7.9308 11.2274 11.2274 11.6135 11.6135 13.1889 13.1889 19.7102 19.7102 19.8870 19.8870 20.6902 20.6902 22.8799 22.8799 k = 0.0904 0.0904 0.0904 ( 1316 PWs) bands (ev): -3.8597 -3.8597 -3.8575 -3.8575 -1.4281 -1.4281 -1.3937 -1.3937 -1.1985 -1.1985 -1.0478 -1.0478 7.8414 7.8414 11.1899 11.1899 11.5711 11.5711 13.3417 13.3417 19.7121 19.7121 19.9537 19.9537 20.5961 20.5961 22.7472 22.7472 k = 0.0964 0.0964 0.0964 ( 1316 PWs) bands (ev): -3.8585 -3.8585 -3.8563 -3.8563 -1.4293 -1.4293 -1.3911 -1.3911 -1.1872 -1.1872 -1.0183 -1.0183 7.7527 7.7527 11.1505 11.1505 11.5270 11.5270 13.4962 13.4962 19.6900 19.6900 20.0220 20.0220 20.5193 20.5193 22.6198 22.6198 k = 0.1024 0.1024 0.1024 ( 1313 PWs) bands (ev): -3.8573 -3.8573 -3.8550 -3.8550 -1.4305 -1.4305 -1.3884 -1.3884 -1.1820 -1.1820 -0.9800 -0.9800 7.6653 7.6653 11.1094 11.1094 11.4817 11.4817 13.6513 13.6513 19.6378 19.6378 20.0912 20.0912 20.4660 20.4660 22.4988 22.4988 k = 0.1084 0.1084 0.1084 ( 1313 PWs) bands (ev): -3.8560 -3.8560 -3.8538 -3.8538 -1.4317 -1.4317 -1.3855 -1.3855 -1.1811 -1.1811 -0.9348 -0.9348 7.5793 7.5793 11.0670 11.0670 11.4352 11.4352 13.8057 13.8057 19.5553 19.5553 20.1602 20.1602 20.4365 20.4365 22.3858 22.3858 k = 0.1145 0.1145 0.1145 ( 1313 PWs) bands (ev): -3.8547 -3.8547 -3.8525 -3.8525 -1.4329 -1.4329 -1.3825 -1.3825 -1.1829 -1.1829 -0.8843 -0.8843 7.4950 7.4950 11.0234 11.0234 11.3879 11.3879 13.9583 13.9583 19.4480 19.4480 20.2277 20.2277 20.4243 20.4243 22.2829 22.2829 k = 0.1205 0.1205 0.1205 ( 1313 PWs) bands (ev): -3.8534 -3.8534 -3.8513 -3.8513 -1.4340 -1.4340 -1.3793 -1.3793 -1.1865 -1.1865 -0.8295 -0.8295 7.4125 7.4125 10.9790 10.9790 11.3398 11.3398 14.1075 14.1075 19.3242 19.3242 20.2920 20.2920 20.4205 20.4205 22.1928 22.1928 k = 0.1265 0.1265 0.1265 ( 1313 PWs) bands (ev): -3.8520 -3.8520 -3.8501 -3.8501 -1.4352 -1.4352 -1.3760 -1.3760 -1.1912 -1.1912 -0.7709 -0.7709 7.3321 7.3321 10.9340 10.9340 11.2912 11.2912 14.2518 14.2518 19.1912 19.1912 20.3509 20.3509 20.4165 20.4165 22.1188 22.1188 k = 0.1325 0.1325 0.1325 ( 1313 PWs) bands (ev): -3.8506 -3.8506 -3.8489 -3.8489 -1.4362 -1.4362 -1.3725 -1.3725 -1.1968 -1.1968 -0.7089 -0.7089 7.2539 7.2539 10.8885 10.8885 11.2422 11.2422 14.3891 14.3891 19.0550 19.0550 20.4016 20.4016 20.4052 20.4052 22.0640 22.0640 k = 0.1386 0.1386 0.1386 ( 1310 PWs) bands (ev): -3.8492 -3.8492 -3.8478 -3.8478 -1.4372 -1.4372 -1.3689 -1.3689 -1.2030 -1.2030 -0.6438 -0.6438 7.1779 7.1779 10.8428 10.8428 11.1931 11.1931 14.5174 14.5174 18.9202 18.9202 20.3817 20.3817 20.4408 20.4408 22.0313 22.0313 k = 0.1446 0.1446 0.1446 ( 1316 PWs) bands (ev): -3.8478 -3.8478 -3.8468 -3.8468 -1.4380 -1.4380 -1.3651 -1.3651 -1.2097 -1.2097 -0.5757 -0.5757 7.1043 7.1043 10.7971 10.7971 11.1440 11.1440 14.6344 14.6344 18.7905 18.7905 20.3435 20.3435 20.4643 20.4643 22.0223 22.0223 k = 0.1506 0.1506 0.1506 ( 1316 PWs) bands (ev): -3.8464 -3.8464 -3.8458 -3.8458 -1.4388 -1.4388 -1.3612 -1.3612 -1.2167 -1.2167 -0.5048 -0.5048 7.0332 7.0332 10.7515 10.7515 11.0951 11.0951 14.7372 14.7372 18.6691 18.6691 20.2906 20.2906 20.4682 20.4682 22.0367 22.0367 k = 0.1566 0.1566 0.1566 ( 1304 PWs) bands (ev): -3.8450 -3.8450 -3.8448 -3.8448 -1.4394 -1.4394 -1.3572 -1.3572 -1.2240 -1.2240 -0.4311 -0.4311 6.9646 6.9646 10.7062 10.7062 11.0465 11.0465 14.8232 14.8232 18.5585 18.5585 20.2249 20.2249 20.4489 20.4489 22.0730 22.0730 k = 0.1627 0.1627 0.1627 ( 1298 PWs) bands (ev): -3.8440 -3.8440 -3.8435 -3.8435 -1.4400 -1.4400 -1.3531 -1.3531 -1.2316 -1.2316 -0.3548 -0.3548 6.8987 6.8987 10.6614 10.6614 10.9985 10.9985 14.8896 14.8896 18.4605 18.4605 20.1502 20.1502 20.4046 20.4046 22.1286 22.1286 k = 0.1687 0.1687 0.1687 ( 1298 PWs) bands (ev): -3.8432 -3.8432 -3.8421 -3.8421 -1.4404 -1.4404 -1.3488 -1.3488 -1.2393 -1.2393 -0.2761 -0.2761 6.8355 6.8355 10.6172 10.6172 10.9510 10.9510 14.9340 14.9340 18.3760 18.3760 20.0711 20.0711 20.3354 20.3354 22.2007 22.2007 k = 0.1747 0.1747 0.1747 ( 1304 PWs) bands (ev): -3.8425 -3.8425 -3.8407 -3.8407 -1.4406 -1.4406 -1.3444 -1.3444 -1.2471 -1.2471 -0.1949 -0.1949 6.7750 6.7750 10.5737 10.5737 10.9044 10.9044 14.9547 14.9547 18.3043 18.3043 19.9926 19.9926 20.2434 20.2434 22.2865 22.2865 k = 0.1807 0.1807 0.1807 ( 1304 PWs) bands (ev): -3.8418 -3.8418 -3.8394 -3.8394 -1.4408 -1.4408 -1.3399 -1.3399 -1.2549 -1.2549 -0.1114 -0.1114 6.7173 6.7173 10.5312 10.5312 10.8587 10.8587 14.9508 14.9508 18.2430 18.2430 19.9202 19.9202 20.1322 20.1322 22.3839 22.3839 k = 0.1867 0.1867 0.1867 ( 1304 PWs) bands (ev): -3.8413 -3.8413 -3.8380 -3.8380 -1.4408 -1.4408 -1.3353 -1.3353 -1.2628 -1.2628 -0.0258 -0.0258 6.6625 6.6625 10.4896 10.4896 10.8140 10.8140 14.9229 14.9229 18.1880 18.1880 19.8594 19.8594 20.0052 20.0052 22.4909 22.4909 k = 0.1928 0.1928 0.1928 ( 1304 PWs) bands (ev): -3.8408 -3.8408 -3.8367 -3.8367 -1.4407 -1.4407 -1.3305 -1.3305 -1.2706 -1.2706 0.0620 0.0620 6.6106 6.6106 10.4493 10.4493 10.7705 10.7705 14.8721 14.8721 18.1339 18.1339 19.8154 19.8154 19.8658 19.8658 22.6060 22.6060 k = 0.1988 0.1988 0.1988 ( 1298 PWs) bands (ev): -3.8404 -3.8404 -3.8354 -3.8354 -1.4405 -1.4405 -1.3257 -1.3257 -1.2782 -1.2782 0.1516 0.1516 6.5617 6.5617 10.4101 10.4101 10.7282 10.7282 14.8009 14.8009 18.0748 18.0748 19.7170 19.7170 19.7927 19.7927 22.7285 22.7331 k = 0.2048 0.2048 0.2048 ( 1298 PWs) bands (ev): -3.8401 -3.8401 -3.8342 -3.8342 -1.4402 -1.4402 -1.3208 -1.3208 -1.2857 -1.2857 0.2431 0.2431 6.5159 6.5159 10.3724 10.3724 10.6873 10.6873 14.7119 14.7119 18.0059 18.0059 19.5611 19.5611 19.7938 19.7938 22.8489 22.8489 k = 0.2108 0.2108 0.2108 ( 1301 PWs) bands (ev): -3.8398 -3.8398 -3.8330 -3.8330 -1.4400 -1.4400 -1.3158 -1.3158 -1.2930 -1.2930 0.3363 0.3363 6.4732 6.4732 10.3361 10.3361 10.6480 10.6480 14.6080 14.6080 17.9240 17.9240 19.3997 19.3997 19.8190 19.8190 22.9730 22.9902 k = 0.2169 0.2169 0.2169 ( 1301 PWs) bands (ev): -3.8397 -3.8397 -3.8318 -3.8318 -1.4397 -1.4397 -1.3107 -1.3107 -1.2999 -1.2999 0.4310 0.4310 6.4338 6.4338 10.3014 10.3014 10.6101 10.6101 14.4920 14.4920 17.8281 17.8281 19.2343 19.2343 19.8661 19.8661 23.1044 23.1044 k = 0.2229 0.2229 0.2229 ( 1298 PWs) bands (ev): -3.8395 -3.8395 -3.8307 -3.8307 -1.4396 -1.4396 -1.3064 -1.3064 -1.3055 -1.3055 0.5270 0.5270 6.3977 6.3977 10.2683 10.2683 10.5740 10.5740 14.3664 14.3664 17.7190 17.7190 19.0661 19.0661 19.9312 19.9312 23.2421 23.2421 k = 0.2289 0.2289 0.2289 ( 1307 PWs) bands (ev): -3.8395 -3.8395 -3.8297 -3.8297 -1.4396 -1.4396 -1.3124 -1.3124 -1.3003 -1.3003 0.6242 0.6242 6.3651 6.3651 10.2369 10.2369 10.5396 10.5396 14.2334 14.2334 17.5984 17.5984 18.8958 18.8958 20.0093 20.0093 23.3852 23.3852 k = 0.2349 0.2349 0.2349 ( 1307 PWs) bands (ev): -3.8395 -3.8395 -3.8287 -3.8287 -1.4399 -1.4399 -1.3177 -1.3177 -1.2950 -1.2950 0.7224 0.7224 6.3360 6.3360 10.2074 10.2074 10.5070 10.5070 14.0949 14.0949 17.4683 17.4683 18.7242 18.7242 20.0951 20.0951 23.5333 23.5333 k = 0.2410 0.2410 0.2410 ( 1304 PWs) bands (ev): -3.8395 -3.8395 -3.8278 -3.8278 -1.4405 -1.4405 -1.3222 -1.3222 -1.2896 -1.2896 0.8213 0.8213 6.3106 6.3106 10.1797 10.1797 10.4763 10.4763 13.9524 13.9524 17.3305 17.3305 18.5517 18.5517 20.1832 20.1832 23.6858 23.6858 k = 0.2470 0.2470 0.2470 ( 1304 PWs) bands (ev): -3.8396 -3.8396 -3.8270 -3.8270 -1.4417 -1.4417 -1.3259 -1.3259 -1.2842 -1.2842 0.9207 0.9207 6.2891 6.2891 10.1540 10.1540 10.4476 10.4476 13.8074 13.8074 17.1868 17.1868 18.3789 18.3789 20.2683 20.2683 23.8422 23.8422 k = 0.2530 0.2530 0.2530 ( 1304 PWs) bands (ev): -3.8397 -3.8397 -3.8262 -3.8262 -1.4434 -1.4434 -1.3285 -1.3285 -1.2787 -1.2787 1.0203 1.0203 6.2717 6.2717 10.1304 10.1304 10.4209 10.4209 13.6609 13.6609 17.0385 17.0385 18.2062 18.2062 20.3451 20.3451 24.0023 24.0023 k = 0.2590 0.2590 0.2590 ( 1304 PWs) bands (ev): -3.8399 -3.8399 -3.8255 -3.8255 -1.4457 -1.4457 -1.3301 -1.3301 -1.2732 -1.2732 1.1199 1.1199 6.2585 6.2585 10.1087 10.1087 10.3963 10.3963 13.5139 13.5139 16.8869 16.8869 18.0337 18.0337 20.4086 20.4086 24.1657 24.1657 k = 0.2651 0.2651 0.2651 ( 1310 PWs) bands (ev): -3.8401 -3.8401 -3.8248 -3.8248 -1.4486 -1.4486 -1.3306 -1.3306 -1.2677 -1.2677 1.2192 1.2192 6.2498 6.2498 10.0892 10.0892 10.3738 10.3738 13.3670 13.3670 16.7327 16.7327 17.8619 17.8619 20.4540 20.4540 24.3323 24.3323 k = 0.2711 0.2711 0.2711 ( 1298 PWs) bands (ev): -3.8402 -3.8402 -3.8243 -3.8243 -1.4522 -1.4522 -1.3300 -1.3300 -1.2622 -1.2622 1.3178 1.3178 6.2458 6.2458 10.0719 10.0719 10.3535 10.3535 13.2211 13.2211 16.5768 16.5768 17.6909 17.6909 20.4767 20.4767 24.5018 24.5018 k = 0.2771 0.2771 0.2771 ( 1292 PWs) bands (ev): -3.8404 -3.8404 -3.8238 -3.8238 -1.4563 -1.4563 -1.3284 -1.3284 -1.2567 -1.2567 1.4154 1.4154 6.2468 6.2468 10.0569 10.0569 10.3354 10.3354 13.0765 13.0765 16.4197 16.4197 17.5209 17.5209 20.4732 20.4732 24.6741 24.6741 k = 0.2831 0.2831 0.2831 ( 1295 PWs) bands (ev): -3.8406 -3.8406 -3.8234 -3.8234 -1.4609 -1.4609 -1.3259 -1.3259 -1.2511 -1.2511 1.5117 1.5117 6.2530 6.2530 10.0440 10.0440 10.3196 10.3196 12.9338 12.9338 16.2620 16.2620 17.3521 17.3521 20.4409 20.4409 24.8489 24.8489 k = 0.2892 0.2892 0.2892 ( 1295 PWs) bands (ev): -3.8407 -3.8407 -3.8230 -3.8230 -1.4658 -1.4658 -1.3225 -1.3225 -1.2456 -1.2456 1.6062 1.6062 6.2647 6.2647 10.0335 10.0335 10.3061 10.3061 12.7933 12.7933 16.1040 16.1040 17.1847 17.1847 20.3785 20.3785 25.0261 25.0261 k = 0.2952 0.2952 0.2952 ( 1301 PWs) bands (ev): -3.8409 -3.8409 -3.8227 -3.8227 -1.4711 -1.4711 -1.3183 -1.3183 -1.2401 -1.2401 1.6987 1.6987 6.2823 6.2823 10.0253 10.0253 10.2948 10.2948 12.6555 12.6555 15.9461 15.9461 17.0188 17.0188 20.2864 20.2864 25.2055 25.2055 k = 0.3012 0.3012 0.3012 ( 1301 PWs) bands (ev): -3.8410 -3.8410 -3.8225 -3.8225 -1.4765 -1.4765 -1.3135 -1.3135 -1.2346 -1.2346 1.7887 1.7887 6.3061 6.3061 10.0195 10.0195 10.2859 10.2859 12.5205 12.5205 15.7886 15.7886 16.8546 16.8546 20.1660 20.1660 25.3871 25.3871 k = 0.3072 0.3072 0.3072 ( 1301 PWs) bands (ev): -3.8411 -3.8411 -3.8224 -3.8224 -1.4821 -1.4821 -1.3081 -1.3081 -1.2292 -1.2292 1.8758 1.8758 6.3363 6.3363 10.0161 10.0161 10.2793 10.2793 12.3887 12.3887 15.6318 15.6318 16.6922 16.6922 20.0197 20.0197 25.5706 25.5706 k = 0.3133 0.3133 0.3133 ( 1301 PWs) bands (ev): -3.8412 -3.8412 -3.8223 -3.8223 -1.4877 -1.4877 -1.3022 -1.3022 -1.2238 -1.2238 1.9597 1.9597 6.3733 6.3733 10.0151 10.0151 10.2751 10.2751 12.2603 12.2603 15.4757 15.4757 16.5317 16.5317 19.8505 19.8505 25.7560 25.7795 k = 0.3193 0.3193 0.3193 ( 1307 PWs) bands (ev): -3.8412 -3.8412 -3.8223 -3.8223 -1.4933 -1.4933 -1.2958 -1.2958 -1.2184 -1.2184 2.0400 2.0400 6.4174 6.4174 10.0165 10.0165 10.2732 10.2732 12.1355 12.1355 15.3207 15.3207 16.3731 16.3731 19.6615 19.6615 25.9431 25.9612 k = 0.3253 0.3253 0.3253 ( 1307 PWs) bands (ev): -3.8412 -3.8412 -3.8223 -3.8223 -1.4989 -1.4989 -1.2891 -1.2891 -1.2132 -1.2132 2.1164 2.1164 6.4688 6.4688 10.0203 10.0203 10.2737 10.2737 12.0144 12.0144 15.1669 15.1669 16.2168 16.2168 19.4559 19.4559 26.1408 26.1410 k = 0.3313 0.3313 0.3313 ( 1301 PWs) bands (ev): -3.8411 -3.8411 -3.8224 -3.8224 -1.5044 -1.5044 -1.2821 -1.2821 -1.2079 -1.2079 2.1887 2.1887 6.5276 6.5276 10.0266 10.0266 10.2765 10.2765 11.8972 11.8972 15.0143 15.0143 16.0626 16.0626 19.2365 19.2365 26.3207 26.3207 k = 0.3373 0.3373 0.3373 ( 1307 PWs) bands (ev): -3.8410 -3.8410 -3.8226 -3.8226 -1.5097 -1.5097 -1.2748 -1.2748 -1.2028 -1.2028 2.2565 2.2565 6.5942 6.5942 10.0353 10.0353 10.2815 10.2815 11.7841 11.7841 14.8632 14.8632 15.9108 15.9108 19.0058 19.0058 26.5043 26.5043 k = 0.3434 0.3434 0.3434 ( 1307 PWs) bands (ev): -3.8409 -3.8409 -3.8228 -3.8228 -1.5149 -1.5149 -1.2673 -1.2673 -1.1978 -1.1978 2.3197 2.3197 6.6686 6.6686 10.0464 10.0464 10.2889 10.2889 11.6752 11.6752 14.7137 14.7137 15.7615 15.7615 18.7660 18.7660 26.6927 26.6927 k = 0.3494 0.3494 0.3494 ( 1313 PWs) bands (ev): -3.8407 -3.8407 -3.8231 -3.8231 -1.5200 -1.5200 -1.2596 -1.2596 -1.1929 -1.1929 2.3782 2.3782 6.7508 6.7508 10.0599 10.0599 10.2985 10.2985 11.5706 11.5706 14.5658 14.5658 15.6148 15.6148 18.5190 18.5190 26.8847 26.8848 k = 0.3554 0.3554 0.3554 ( 1307 PWs) bands (ev): -3.8405 -3.8405 -3.8234 -3.8234 -1.5248 -1.5248 -1.2518 -1.2518 -1.1880 -1.1880 2.4319 2.4319 6.8408 6.8408 10.0757 10.0757 10.3103 10.3103 11.4705 11.4705 14.4196 14.4196 15.4708 15.4708 18.2664 18.2664 27.0789 27.0789 k = 0.3614 0.3614 0.3614 ( 1307 PWs) bands (ev): -3.8402 -3.8402 -3.8237 -3.8237 -1.5295 -1.5295 -1.2440 -1.2440 -1.1833 -1.1833 2.4808 2.4808 6.9386 6.9386 10.0939 10.0939 10.3242 10.3242 11.3749 11.3749 14.2752 14.2752 15.3296 15.3296 18.0097 18.0097 27.2743 27.2744 k = 0.3675 0.3675 0.3675 ( 1307 PWs) bands (ev): -3.8398 -3.8398 -3.8241 -3.8241 -1.5339 -1.5339 -1.2361 -1.2361 -1.1788 -1.1788 2.5250 2.5250 7.0439 7.0439 10.1143 10.1143 10.3402 10.3402 11.2840 11.2840 14.1327 14.1327 15.1914 15.1914 17.7499 17.7499 27.4705 27.4706 k = 0.3735 0.3735 0.3735 ( 1319 PWs) bands (ev): -3.8395 -3.8395 -3.8245 -3.8245 -1.5381 -1.5381 -1.2282 -1.2282 -1.1743 -1.1743 2.5646 2.5646 7.1565 7.1565 10.1369 10.1369 10.3582 10.3582 11.1980 11.1980 13.9921 13.9921 15.0562 15.0562 17.4882 17.4882 27.6671 27.6671 k = 0.3795 0.3795 0.3795 ( 1313 PWs) bands (ev): -3.8391 -3.8391 -3.8250 -3.8250 -1.5421 -1.5421 -1.2203 -1.2203 -1.1700 -1.1700 2.5999 2.5999 7.2761 7.2761 10.1616 10.1616 10.3780 10.3780 11.1170 11.1170 13.8535 13.8535 14.9244 14.9244 17.2255 17.2255 27.8641 27.8641 k = 0.3855 0.3855 0.3855 ( 1313 PWs) bands (ev): -3.8387 -3.8387 -3.8254 -3.8254 -1.5458 -1.5458 -1.2125 -1.2125 -1.1659 -1.1659 2.6309 2.6309 7.4023 7.4023 10.1882 10.1882 10.3996 10.3996 11.0411 11.0411 13.7170 13.7170 14.7959 14.7959 16.9627 16.9627 28.0613 28.0613 k = 0.3916 0.3916 0.3916 ( 1316 PWs) bands (ev): -3.8382 -3.8382 -3.8259 -3.8259 -1.5493 -1.5493 -1.2049 -1.2049 -1.1619 -1.1619 2.6580 2.6580 7.5347 7.5347 10.2164 10.2164 10.4229 10.4229 10.9707 10.9707 13.5825 13.5825 14.6711 14.6711 16.7004 16.7004 28.2586 28.2587 k = 0.3976 0.3976 0.3976 ( 1316 PWs) bands (ev): -3.8377 -3.8377 -3.8263 -3.8263 -1.5526 -1.5526 -1.1974 -1.1974 -1.1581 -1.1581 2.6815 2.6815 7.6726 7.6726 10.2461 10.2461 10.4476 10.4476 10.9061 10.9061 13.4501 13.4501 14.5500 14.5500 16.4396 16.4396 28.4560 28.4560 k = 0.4036 0.4036 0.4036 ( 1316 PWs) bands (ev): -3.8372 -3.8372 -3.8268 -3.8268 -1.5556 -1.5556 -1.1901 -1.1901 -1.1545 -1.1545 2.7016 2.7016 7.8156 7.8156 10.2768 10.2768 10.4737 10.4737 10.8478 10.8478 13.3198 13.3198 14.4329 14.4329 16.1808 16.1808 28.6533 28.6533 k = 0.4096 0.4096 0.4096 ( 1316 PWs) bands (ev): -3.8367 -3.8367 -3.8273 -3.8273 -1.5585 -1.5585 -1.1830 -1.1830 -1.1510 -1.1510 2.7187 2.7187 7.9629 7.9629 10.3079 10.3079 10.5009 10.5009 10.7965 10.7965 13.1916 13.1916 14.3200 14.3200 15.9249 15.9249 28.8504 28.8504 k = 0.4157 0.4157 0.4157 ( 1316 PWs) bands (ev): -3.8362 -3.8362 -3.8278 -3.8278 -1.5611 -1.5611 -1.1762 -1.1762 -1.1477 -1.1477 2.7331 2.7331 8.1137 8.1137 10.3386 10.3386 10.5290 10.5290 10.7530 10.7530 13.0655 13.0655 14.2117 14.2117 15.6727 15.6727 29.0472 29.0472 k = 0.4217 0.4217 0.4217 ( 1328 PWs) bands (ev): -3.8357 -3.8357 -3.8283 -3.8283 -1.5634 -1.5634 -1.1697 -1.1697 -1.1447 -1.1447 2.7450 2.7450 8.2671 8.2671 10.3678 10.3678 10.5577 10.5577 10.7187 10.7187 12.9414 12.9414 14.1081 14.1081 15.4249 15.4249 29.2435 29.2435 k = 0.4277 0.4277 0.4277 ( 1328 PWs) bands (ev): -3.8352 -3.8352 -3.8287 -3.8287 -1.5656 -1.5656 -1.1635 -1.1635 -1.1418 -1.1418 2.7547 2.7547 8.4218 8.4218 10.3940 10.3940 10.5868 10.5868 10.6954 10.6954 12.8192 12.8192 14.0096 14.0096 15.1827 15.1827 29.4392 29.4392 k = 0.4337 0.4337 0.4337 ( 1334 PWs) bands (ev): -3.8347 -3.8347 -3.8291 -3.8291 -1.5676 -1.5676 -1.1577 -1.1577 -1.1392 -1.1392 2.7626 2.7626 8.5765 8.5765 10.4158 10.4158 10.6159 10.6159 10.6848 10.6848 12.6989 12.6989 13.9165 13.9165 14.9471 14.9471 29.6342 29.6342 k = 0.4398 0.4398 0.4398 ( 1334 PWs) bands (ev): -3.8342 -3.8342 -3.8296 -3.8296 -1.5693 -1.5693 -1.1522 -1.1522 -1.1367 -1.1367 2.7689 2.7689 8.7294 8.7294 10.4331 10.4331 10.6447 10.6447 10.6874 10.6874 12.5803 12.5803 13.8292 13.8292 14.7195 14.7195 29.8283 29.8284 k = 0.4458 0.4458 0.4458 ( 1331 PWs) bands (ev): -3.8338 -3.8338 -3.8299 -3.8299 -1.5709 -1.5709 -1.1472 -1.1472 -1.1345 -1.1345 2.7738 2.7738 8.8783 8.8783 10.4482 10.4482 10.6727 10.6727 10.7020 10.7020 12.4632 12.4632 13.7482 13.7482 14.5013 14.5013 30.0214 30.0214 k = 0.4518 0.4518 0.4518 ( 1334 PWs) bands (ev): -3.8334 -3.8334 -3.8303 -3.8303 -1.5722 -1.5722 -1.1427 -1.1427 -1.1325 -1.1325 2.7776 2.7776 9.0206 9.0206 10.4650 10.4650 10.6996 10.6996 10.7253 10.7253 12.3475 12.3475 13.6738 13.6738 14.2945 14.2945 30.2130 30.2132 k = 0.4578 0.4578 0.4578 ( 1334 PWs) bands (ev): -3.8330 -3.8330 -3.8306 -3.8306 -1.5734 -1.5734 -1.1386 -1.1386 -1.1307 -1.1307 2.7804 2.7804 9.1530 9.1530 10.4882 10.4882 10.7250 10.7250 10.7539 10.7539 12.2332 12.2332 13.6066 13.6066 14.1014 14.1014 30.4032 30.4033 k = 0.4639 0.4639 0.4639 ( 1331 PWs) bands (ev): -3.8327 -3.8327 -3.8309 -3.8309 -1.5744 -1.5744 -1.1350 -1.1350 -1.1292 -1.1292 2.7825 2.7825 9.2720 9.2720 10.5214 10.5214 10.7482 10.7482 10.7848 10.7848 12.1202 12.1202 13.5470 13.5470 13.9245 13.9245 30.5914 30.5916 k = 0.4699 0.4699 0.4699 ( 1328 PWs) bands (ev): -3.8324 -3.8324 -3.8311 -3.8311 -1.5753 -1.5753 -1.1320 -1.1320 -1.1279 -1.1279 2.7840 2.7840 9.3742 9.3742 10.5668 10.5668 10.7690 10.7690 10.8155 10.8155 12.0093 12.0093 13.4955 13.4955 13.7667 13.7667 30.7747 30.7777 k = 0.4759 0.4759 0.4759 ( 1328 PWs) bands (ev): -3.8322 -3.8322 -3.8314 -3.8314 -1.5760 -1.5760 -1.1294 -1.1294 -1.1268 -1.1268 2.7851 2.7851 9.4571 9.4571 10.6242 10.6242 10.7867 10.7867 10.8440 10.8440 11.9020 11.9020 13.4526 13.4526 13.6314 13.6314 30.9541 30.9614 k = 0.4819 0.4819 0.4819 ( 1328 PWs) bands (ev): -3.8320 -3.8320 -3.8315 -3.8315 -1.5765 -1.5765 -1.1274 -1.1274 -1.1260 -1.1260 2.7858 2.7858 9.5198 9.5198 10.6892 10.6892 10.8010 10.8010 10.8687 10.8687 11.8018 11.8018 13.4187 13.4187 13.5217 13.5217 31.1317 31.1324 k = 0.4880 0.4880 0.4880 ( 1328 PWs) bands (ev): -3.8318 -3.8318 -3.8316 -3.8316 -1.5769 -1.5769 -1.1260 -1.1260 -1.1254 -1.1254 2.7862 2.7862 9.5630 9.5630 10.7530 10.7530 10.8115 10.8115 10.8880 10.8880 11.7154 11.7154 13.3942 13.3942 13.4408 13.4408 31.3053 31.3062 k = 0.4940 0.4940 0.4940 ( 1328 PWs) bands (ev): -3.8318 -3.8318 -3.8317 -3.8317 -1.5771 -1.5771 -1.1252 -1.1252 -1.1250 -1.1250 2.7864 2.7864 9.5879 9.5879 10.8017 10.8017 10.8179 10.8179 10.9009 10.9009 11.6539 11.6539 13.3794 13.3794 13.3912 13.3912 31.4720 31.4721 k = 0.5000 0.5000 0.5000 ( 1328 PWs) bands (ev): -3.8317 -3.8317 -3.8317 -3.8317 -1.5772 -1.5772 -1.1249 -1.1249 -1.1249 -1.1249 2.7865 2.7865 9.5961 9.5961 10.8201 10.8201 10.8201 10.8201 10.9056 10.9056 11.6312 11.6312 13.3744 13.3744 13.3744 13.3744 31.5902 31.5902 k = 0.5000 0.5000 0.5000 ( 1328 PWs) bands (ev): -3.8317 -3.8317 -3.8317 -3.8317 -1.5772 -1.5772 -1.1249 -1.1249 -1.1249 -1.1249 2.7865 2.7865 9.5961 9.5961 10.8201 10.8201 10.8201 10.8201 10.9056 10.9056 11.6312 11.6312 13.3744 13.3744 13.3744 13.3744 31.5902 31.5902 k = 0.4926 0.5000 0.4926 ( 1328 PWs) bands (ev): -3.8318 -3.8318 -3.8317 -3.8317 -1.5771 -1.5771 -1.1252 -1.1252 -1.1250 -1.1250 2.7864 2.7864 9.5880 9.5880 10.8015 10.8015 10.8180 10.8180 10.9010 10.9010 11.6538 11.6538 13.3801 13.3801 13.3902 13.3902 31.4439 31.4439 k = 0.4853 0.5000 0.4853 ( 1328 PWs) bands (ev): -3.8318 -3.8318 -3.8316 -3.8316 -1.5769 -1.5769 -1.1260 -1.1260 -1.1253 -1.1253 2.7862 2.7862 9.5635 9.5635 10.7525 10.7525 10.8099 10.8099 10.8900 10.8900 11.7153 11.7153 13.3974 13.3974 13.4370 13.4370 31.2444 31.2444 k = 0.4779 0.5000 0.4779 ( 1328 PWs) bands (ev): -3.8320 -3.8320 -3.8315 -3.8315 -1.5765 -1.5765 -1.1275 -1.1275 -1.1259 -1.1259 2.7858 2.7858 9.5218 9.5218 10.6861 10.6861 10.7905 10.7905 10.8802 10.8802 11.8024 11.8024 13.4263 13.4263 13.5128 13.5128 31.0397 31.0397 k = 0.4706 0.5000 0.4706 ( 1328 PWs) bands (ev): -3.8322 -3.8322 -3.8313 -3.8313 -1.5760 -1.5760 -1.1296 -1.1296 -1.1266 -1.1266 2.7851 2.7851 9.4623 9.4623 10.6136 10.6136 10.7580 10.7580 10.8772 10.8772 11.9035 11.9035 13.4671 13.4671 13.6149 13.6149 30.8329 30.8329 k = 0.4632 0.5000 0.4632 ( 1328 PWs) bands (ev): -3.8325 -3.8325 -3.8311 -3.8311 -1.5753 -1.5753 -1.1321 -1.1321 -1.1276 -1.1276 2.7842 2.7842 9.3849 9.3849 10.5411 10.5411 10.7175 10.7175 10.8802 10.8802 12.0109 12.0109 13.5202 13.5202 13.7402 13.7402 30.6246 30.6246 k = 0.4559 0.5000 0.4559 ( 1330 PWs) bands (ev): -3.8328 -3.8328 -3.8308 -3.8308 -1.5745 -1.5745 -1.1353 -1.1353 -1.1288 -1.1288 2.7829 2.7829 9.2905 9.2905 10.4707 10.4707 10.6758 10.6758 10.8871 10.8871 12.1198 12.1198 13.5856 13.5856 13.8855 13.8855 30.4150 30.4150 k = 0.4485 0.5000 0.4485 ( 1334 PWs) bands (ev): -3.8331 -3.8331 -3.8305 -3.8305 -1.5735 -1.5735 -1.1389 -1.1389 -1.1302 -1.1302 2.7811 2.7811 9.1808 9.1808 10.4015 10.4015 10.6384 10.6384 10.8969 10.8969 12.2274 12.2274 13.6636 13.6636 14.0483 14.0483 30.2043 30.2043 k = 0.4412 0.5000 0.4412 ( 1338 PWs) bands (ev): -3.8336 -3.8336 -3.8302 -3.8302 -1.5724 -1.5724 -1.1431 -1.1431 -1.1318 -1.1318 2.7788 2.7788 9.0584 9.0584 10.3323 10.3323 10.6092 10.6092 10.9091 10.9091 12.3321 12.3321 13.7538 13.7538 14.2259 14.2259 29.9926 29.9926 k = 0.4338 0.5000 0.4338 ( 1338 PWs) bands (ev): -3.8340 -3.8340 -3.8298 -3.8298 -1.5711 -1.5711 -1.1477 -1.1477 -1.1335 -1.1335 2.7758 2.7758 8.9259 8.9259 10.2621 10.2621 10.5897 10.5897 10.9234 10.9234 12.4330 12.4330 13.8558 13.8558 14.4164 14.4164 29.7801 29.7801 k = 0.4265 0.5000 0.4265 ( 1334 PWs) bands (ev): -3.8345 -3.8345 -3.8294 -3.8294 -1.5697 -1.5697 -1.1528 -1.1528 -1.1355 -1.1355 2.7719 2.7719 8.7857 8.7857 10.1912 10.1912 10.5798 10.5798 10.9396 10.9396 12.5301 12.5301 13.9691 13.9691 14.6181 14.6181 29.5666 29.5666 k = 0.4191 0.5000 0.4191 ( 1330 PWs) bands (ev): -3.8350 -3.8350 -3.8290 -3.8290 -1.5681 -1.5681 -1.1582 -1.1582 -1.1377 -1.1377 2.7671 2.7671 8.6401 8.6401 10.1206 10.1206 10.5785 10.5785 10.9578 10.9578 12.6236 12.6236 14.0925 14.0925 14.8294 14.8294 29.3524 29.3524 k = 0.4118 0.5000 0.4118 ( 1320 PWs) bands (ev): -3.8356 -3.8356 -3.8286 -3.8286 -1.5664 -1.5664 -1.1640 -1.1640 -1.1400 -1.1400 2.7612 2.7612 8.4906 8.4906 10.0514 10.0514 10.5848 10.5848 10.9777 10.9777 12.7143 12.7143 14.2252 14.2252 15.0493 15.0493 29.1376 29.1376 k = 0.4044 0.5000 0.4044 ( 1320 PWs) bands (ev): -3.8362 -3.8362 -3.8282 -3.8282 -1.5645 -1.5645 -1.1701 -1.1701 -1.1426 -1.1426 2.7541 2.7541 8.3388 8.3388 9.9844 9.9844 10.5976 10.5976 10.9995 10.9995 12.8027 12.8027 14.3659 14.3659 15.2766 15.2766 28.9221 28.9221 k = 0.3971 0.5000 0.3971 ( 1316 PWs) bands (ev): -3.8368 -3.8368 -3.8277 -3.8277 -1.5624 -1.5624 -1.1766 -1.1766 -1.1453 -1.1453 2.7455 2.7455 8.1856 8.1856 9.9206 9.9206 10.6160 10.6160 11.0231 11.0231 12.8898 12.8898 14.5135 14.5135 15.5105 15.5105 28.7061 28.7061 k = 0.3897 0.5000 0.3897 ( 1316 PWs) bands (ev): -3.8374 -3.8374 -3.8273 -3.8273 -1.5603 -1.5603 -1.1832 -1.1832 -1.1481 -1.1481 2.7354 2.7354 8.0320 8.0320 9.8607 9.8607 10.6393 10.6393 11.0484 11.0484 12.9761 12.9761 14.6670 14.6670 15.7504 15.7504 28.4896 28.4896 k = 0.3824 0.5000 0.3824 ( 1316 PWs) bands (ev): -3.8380 -3.8380 -3.8269 -3.8269 -1.5579 -1.5579 -1.1901 -1.1901 -1.1512 -1.1512 2.7236 2.7236 7.8786 7.8786 9.8053 9.8053 10.6672 10.6672 11.0756 11.0756 13.0623 13.0623 14.8255 14.8255 15.9957 15.9957 28.2727 28.2727 k = 0.3750 0.5000 0.3750 ( 1308 PWs) bands (ev): -3.8386 -3.8386 -3.8264 -3.8264 -1.5555 -1.5555 -1.1970 -1.1970 -1.1543 -1.1543 2.7099 2.7099 7.7260 7.7260 9.7549 9.7549 10.6991 10.6991 11.1044 11.1044 13.1490 13.1490 14.9880 14.9880 16.2457 16.2457 28.0556 28.0556 k = 0.3676 0.5000 0.3676 ( 1308 PWs) bands (ev): -3.8393 -3.8393 -3.8260 -3.8260 -1.5529 -1.5529 -1.2041 -1.2041 -1.1577 -1.1577 2.6942 2.6942 7.5746 7.5746 9.7098 9.7098 10.7349 10.7349 11.1350 11.1350 13.2366 13.2366 15.1538 15.1538 16.5000 16.5000 27.8383 27.8383 k = 0.3603 0.5000 0.3603 ( 1310 PWs) bands (ev): -3.8399 -3.8399 -3.8257 -3.8257 -1.5502 -1.5502 -1.2112 -1.2112 -1.1611 -1.1611 2.6765 2.6765 7.4248 7.4248 9.6704 9.6704 10.7742 10.7742 11.1674 11.1674 13.3255 13.3255 15.3221 15.3221 16.7581 16.7581 27.6209 27.6209 k = 0.3529 0.5000 0.3529 ( 1310 PWs) bands (ev): -3.8404 -3.8404 -3.8253 -3.8253 -1.5474 -1.5474 -1.2184 -1.2184 -1.1647 -1.1647 2.6565 2.6565 7.2769 7.2769 9.6370 9.6370 10.8170 10.8170 11.2014 11.2014 13.4160 13.4160 15.4922 15.4922 17.0198 17.0198 27.4035 27.4036 k = 0.3456 0.5000 0.3456 ( 1306 PWs) bands (ev): -3.8410 -3.8410 -3.8250 -3.8250 -1.5445 -1.5445 -1.2254 -1.2254 -1.1684 -1.1684 2.6342 2.6342 7.1310 7.1310 9.6098 9.6098 10.8631 10.8631 11.2372 11.2372 13.5082 13.5082 15.6634 15.6634 17.2846 17.2846 27.1863 27.1863 k = 0.3382 0.5000 0.3382 ( 1314 PWs) bands (ev): -3.8416 -3.8416 -3.8248 -3.8248 -1.5416 -1.5416 -1.2324 -1.2324 -1.1722 -1.1722 2.6096 2.6096 6.9875 6.9875 9.5890 9.5890 10.9124 10.9124 11.2746 11.2746 13.6025 13.6025 15.8351 15.8351 17.5521 17.5521 26.9693 26.9693 k = 0.3309 0.5000 0.3309 ( 1314 PWs) bands (ev): -3.8421 -3.8421 -3.8245 -3.8245 -1.5385 -1.5385 -1.2391 -1.2391 -1.1762 -1.1762 2.5826 2.5826 6.8465 6.8465 9.5746 9.5746 10.9649 10.9649 11.3137 11.3137 13.6988 13.6988 16.0067 16.0067 17.8220 17.8220 26.7527 26.7527 k = 0.3235 0.5000 0.3235 ( 1318 PWs) bands (ev): -3.8425 -3.8425 -3.8244 -3.8244 -1.5355 -1.5355 -1.2457 -1.2457 -1.1802 -1.1802 2.5531 2.5531 6.7080 6.7080 9.5669 9.5669 11.0205 11.0205 11.3545 11.3545 13.7973 13.7973 16.1775 16.1775 18.0939 18.0939 26.5365 26.5365 k = 0.3162 0.5000 0.3162 ( 1312 PWs) bands (ev): -3.8430 -3.8430 -3.8242 -3.8242 -1.5324 -1.5324 -1.2520 -1.2520 -1.1843 -1.1843 2.5212 2.5212 6.5724 6.5724 9.5658 9.5658 11.0791 11.0791 11.3970 11.3970 13.8980 13.8980 16.3467 16.3467 18.3674 18.3674 26.3210 26.3210 k = 0.3088 0.5000 0.3088 ( 1312 PWs) bands (ev): -3.8434 -3.8434 -3.8241 -3.8241 -1.5293 -1.5293 -1.2579 -1.2579 -1.1886 -1.1886 2.4869 2.4869 6.4396 6.4396 9.5714 9.5714 11.1408 11.1408 11.4410 11.4410 14.0009 14.0009 16.5138 16.5138 18.6421 18.6421 26.1062 26.1062 k = 0.3015 0.5000 0.3015 ( 1308 PWs) bands (ev): -3.8438 -3.8438 -3.8241 -3.8241 -1.5262 -1.5262 -1.2635 -1.2635 -1.1929 -1.1929 2.4502 2.4502 6.3097 6.3097 9.5837 9.5837 11.2055 11.2055 11.4867 11.4867 14.1061 14.1061 16.6779 16.6779 18.9174 18.9174 25.8922 25.8922 k = 0.2941 0.5000 0.2941 ( 1312 PWs) bands (ev): -3.8441 -3.8441 -3.8240 -3.8240 -1.5232 -1.5232 -1.2687 -1.2687 -1.1973 -1.1973 2.4112 2.4112 6.1828 6.1828 9.6026 9.6026 11.2732 11.2732 11.5339 11.5339 14.2134 14.2134 16.8381 16.8381 19.1927 19.1927 25.6792 25.6792 k = 0.2868 0.5000 0.2868 ( 1316 PWs) bands (ev): -3.8444 -3.8444 -3.8241 -3.8241 -1.5202 -1.5202 -1.2734 -1.2734 -1.2017 -1.2017 2.3699 2.3699 6.0590 6.0590 9.6280 9.6280 11.3439 11.3439 11.5827 11.5827 14.3229 14.3229 16.9936 16.9936 19.4675 19.4675 25.4673 25.4673 k = 0.2794 0.5000 0.2794 ( 1316 PWs) bands (ev): -3.8447 -3.8447 -3.8241 -3.8241 -1.5172 -1.5172 -1.2776 -1.2776 -1.2062 -1.2062 2.3265 2.3265 5.9384 5.9384 9.6599 9.6599 11.4176 11.4176 11.6330 11.6330 14.4344 14.4344 17.1433 17.1433 19.7408 19.7408 25.2567 25.2567 k = 0.2721 0.5000 0.2721 ( 1312 PWs) bands (ev): -3.8449 -3.8449 -3.8241 -3.8241 -1.5144 -1.5144 -1.2813 -1.2813 -1.2107 -1.2107 2.2810 2.2810 5.8209 5.8209 9.6982 9.6982 11.4942 11.4942 11.6847 11.6847 14.5480 14.5480 17.2863 17.2863 20.0117 20.0117 25.0474 25.0474 k = 0.2647 0.5000 0.2647 ( 1312 PWs) bands (ev): -3.8452 -3.8452 -3.8242 -3.8242 -1.5116 -1.5116 -1.2844 -1.2844 -1.2153 -1.2153 2.2337 2.2337 5.7067 5.7067 9.7428 9.7428 11.5739 11.5739 11.7380 11.7380 14.6634 14.6634 17.4214 17.4214 20.2790 20.2790 24.8397 24.8397 k = 0.2574 0.5000 0.2574 ( 1320 PWs) bands (ev): -3.8455 -3.8455 -3.8243 -3.8243 -1.5090 -1.5090 -1.2869 -1.2869 -1.2199 -1.2199 2.1845 2.1845 5.5957 5.5957 9.7934 9.7934 11.6564 11.6564 11.7926 11.7926 14.7805 14.7805 17.5474 17.5474 20.5410 20.5410 24.6336 24.6336 k = 0.2500 0.5000 0.2500 ( 1324 PWs) bands (ev): -3.8458 -3.8458 -3.8243 -3.8243 -1.5064 -1.5064 -1.2889 -1.2889 -1.2245 -1.2245 2.1338 2.1338 5.4880 5.4880 9.8500 9.8500 11.7420 11.7420 11.8485 11.8485 14.8992 14.8992 17.6631 17.6631 20.7957 20.7957 24.4294 24.4294 k = 0.2426 0.5000 0.2426 ( 1324 PWs) bands (ev): -3.8461 -3.8461 -3.8243 -3.8243 -1.5039 -1.5039 -1.2902 -1.2902 -1.2291 -1.2291 2.0817 2.0817 5.3836 5.3836 9.9123 9.9123 11.8304 11.8304 11.9058 11.9058 15.0194 15.0194 17.7672 17.7672 21.0407 21.0407 24.2271 24.2271 k = 0.2353 0.5000 0.2353 ( 1312 PWs) bands (ev): -3.8464 -3.8464 -3.8242 -3.8242 -1.5015 -1.5015 -1.2910 -1.2910 -1.2337 -1.2337 2.0283 2.0283 5.2826 5.2826 9.9803 9.9803 11.9218 11.9218 11.9643 11.9643 15.1408 15.1408 17.8587 17.8587 21.2725 21.2725 24.0269 24.0269 k = 0.2279 0.5000 0.2279 ( 1312 PWs) bands (ev): -3.8469 -3.8469 -3.8241 -3.8241 -1.4992 -1.4992 -1.2912 -1.2912 -1.2383 -1.2383 1.9738 1.9738 5.1848 5.1848 10.0537 10.0537 12.0156 12.0156 12.0245 12.0245 15.2631 15.2631 17.9363 17.9363 21.4872 21.4872 23.8290 23.8290 k = 0.2206 0.5000 0.2206 ( 1304 PWs) bands (ev): -3.8474 -3.8474 -3.8238 -3.8238 -1.4969 -1.4969 -1.2908 -1.2908 -1.2428 -1.2428 1.9183 1.9183 5.0905 5.0905 10.1323 10.1323 12.0845 12.0845 12.1137 12.1137 15.3862 15.3862 17.9991 17.9991 21.6794 21.6794 23.6335 23.6335 k = 0.2132 0.5000 0.2132 ( 1302 PWs) bands (ev): -3.8479 -3.8479 -3.8235 -3.8235 -1.4946 -1.4946 -1.2900 -1.2900 -1.2472 -1.2472 1.8622 1.8622 4.9994 4.9994 10.2160 10.2160 12.1463 12.1463 12.2137 12.2137 15.5097 15.5097 18.0464 18.0464 21.8435 21.8435 23.4407 23.4407 k = 0.2059 0.5000 0.2059 ( 1302 PWs) bands (ev): -3.8486 -3.8486 -3.8231 -3.8231 -1.4924 -1.4924 -1.2886 -1.2886 -1.2515 -1.2515 1.8055 1.8055 4.9117 4.9117 10.3046 10.3046 12.2090 12.2090 12.3165 12.3165 15.6332 15.6332 18.0780 18.0780 21.9731 21.9731 23.2506 23.2506 k = 0.1985 0.5000 0.1985 ( 1302 PWs) bands (ev): -3.8494 -3.8494 -3.8226 -3.8226 -1.4901 -1.4901 -1.2869 -1.2869 -1.2557 -1.2557 1.7484 1.7484 4.8274 4.8274 10.3978 10.3978 12.2725 12.2725 12.4222 12.4222 15.7562 15.7562 18.0937 18.0937 22.0627 22.0627 23.0634 23.0634 k = 0.1912 0.5000 0.1912 ( 1296 PWs) bands (ev): -3.8503 -3.8503 -3.8219 -3.8219 -1.4878 -1.4878 -1.2849 -1.2849 -1.2596 -1.2596 1.6911 1.6911 4.7464 4.7464 10.4956 10.4956 12.3368 12.3368 12.5306 12.5306 15.8781 15.8781 18.0939 18.0939 22.1089 22.1089 22.8794 22.8794 k = 0.1838 0.5000 0.1838 ( 1300 PWs) bands (ev): -3.8512 -3.8512 -3.8212 -3.8212 -1.4854 -1.4854 -1.2827 -1.2827 -1.2632 -1.2632 1.6338 1.6338 4.6687 4.6687 10.5976 10.5976 12.4016 12.4016 12.6418 12.6418 15.9982 15.9982 18.0797 18.0797 22.1112 22.1112 22.6987 22.6987 k = 0.1765 0.5000 0.1765 ( 1300 PWs) bands (ev): -3.8523 -3.8523 -3.8204 -3.8204 -1.4829 -1.4829 -1.2808 -1.2808 -1.2660 -1.2660 1.5767 1.5767 4.5943 4.5943 10.7038 10.7038 12.4669 12.4669 12.7555 12.7555 16.1154 16.1154 18.0524 18.0524 22.0724 22.0724 22.5215 22.5215 k = 0.1691 0.5000 0.1691 ( 1300 PWs) bands (ev): -3.8534 -3.8534 -3.8195 -3.8195 -1.4804 -1.4804 -1.2799 -1.2799 -1.2672 -1.2672 1.5200 1.5200 4.5232 4.5232 10.8139 10.8139 12.5326 12.5326 12.8717 12.8717 16.2283 16.2283 18.0140 18.0140 21.9979 21.9979 22.3481 22.3481 k = 0.1618 0.5000 0.1618 ( 1300 PWs) bands (ev): -3.8546 -3.8546 -3.8186 -3.8186 -1.4778 -1.4778 -1.2809 -1.2809 -1.2662 -1.2662 1.4638 1.4638 4.4554 4.4554 10.9278 10.9278 12.5984 12.5984 12.9903 12.9903 16.3351 16.3351 17.9671 17.9671 21.8940 21.8940 22.1786 22.1786 k = 0.1544 0.5000 0.1544 ( 1300 PWs) bands (ev): -3.8558 -3.8558 -3.8175 -3.8175 -1.4751 -1.4751 -1.2830 -1.2830 -1.2635 -1.2635 1.4083 1.4083 4.3908 4.3908 11.0452 11.0452 12.6642 12.6642 13.1113 13.1113 16.4331 16.4331 17.9154 17.9154 21.7669 21.7669 22.0133 22.0133 k = 0.1471 0.5000 0.1471 ( 1304 PWs) bands (ev): -3.8571 -3.8571 -3.8165 -3.8165 -1.4724 -1.4724 -1.2857 -1.2857 -1.2599 -1.2599 1.3537 1.3537 4.3295 4.3295 11.1659 11.1659 12.7298 12.7298 13.2344 13.2344 16.5185 16.5185 17.8634 17.8634 21.6223 21.6223 21.8524 21.8524 k = 0.1397 0.5000 0.1397 ( 1304 PWs) bands (ev): -3.8583 -3.8583 -3.8154 -3.8154 -1.4696 -1.4696 -1.2884 -1.2884 -1.2558 -1.2558 1.3002 1.3002 4.2714 4.2714 11.2899 11.2899 12.7951 12.7951 13.3595 13.3595 16.5864 16.5864 17.8171 17.8171 21.4649 21.4649 21.6962 21.6962 k = 0.1324 0.5000 0.1324 ( 1304 PWs) bands (ev): -3.8596 -3.8596 -3.8143 -3.8143 -1.4668 -1.4668 -1.2909 -1.2909 -1.2514 -1.2514 1.2479 1.2479 4.2165 4.2165 11.4168 11.4168 12.8597 12.8597 13.4863 13.4863 16.6305 16.6305 17.7833 17.7833 21.2985 21.2985 21.5450 21.5450 k = 0.1250 0.5000 0.1250 ( 1300 PWs) bands (ev): -3.8609 -3.8609 -3.8132 -3.8132 -1.4640 -1.4640 -1.2933 -1.2933 -1.2467 -1.2467 1.1970 1.1970 4.1647 4.1647 11.5465 11.5465 12.9235 12.9235 13.6147 13.6147 16.6449 16.6449 17.7687 17.7687 21.1262 21.1262 21.3990 21.3990 k = 0.1176 0.5000 0.1176 ( 1304 PWs) bands (ev): -3.8622 -3.8622 -3.8121 -3.8121 -1.4612 -1.4612 -1.2954 -1.2954 -1.2420 -1.2420 1.1478 1.1478 4.1161 4.1161 11.6787 11.6787 12.9863 12.9863 13.7443 13.7443 16.6266 16.6266 17.7769 17.7769 20.9508 20.9508 21.2585 21.2585 k = 0.1103 0.5000 0.1103 ( 1304 PWs) bands (ev): -3.8635 -3.8635 -3.8110 -3.8110 -1.4585 -1.4585 -1.2973 -1.2973 -1.2371 -1.2371 1.1003 1.1003 4.0706 4.0706 11.8132 11.8132 13.0476 13.0476 13.8748 13.8748 16.5765 16.5765 17.8071 17.8071 20.7744 20.7744 21.1239 21.1239 k = 0.1029 0.5000 0.1029 ( 1306 PWs) bands (ev): -3.8647 -3.8647 -3.8099 -3.8099 -1.4560 -1.4560 -1.2989 -1.2989 -1.2321 -1.2321 1.0547 1.0547 4.0282 4.0282 11.9498 11.9498 13.1074 13.1074 14.0057 14.0057 16.4998 16.4998 17.8546 17.8546 20.5992 20.5992 20.9956 20.9956 k = 0.0956 0.5000 0.0956 ( 1306 PWs) bands (ev): -3.8659 -3.8659 -3.8088 -3.8088 -1.4536 -1.4536 -1.3002 -1.3002 -1.2272 -1.2272 1.0113 1.0113 3.9888 3.9888 12.0881 12.0881 13.1651 13.1651 14.1366 14.1366 16.4023 16.4023 17.9132 17.9132 20.4272 20.4272 20.8737 20.8737 k = 0.0882 0.5000 0.0882 ( 1306 PWs) bands (ev): -3.8670 -3.8670 -3.8078 -3.8078 -1.4514 -1.4514 -1.3013 -1.3013 -1.2222 -1.2222 0.9702 0.9702 3.9525 3.9525 12.2277 12.2277 13.2207 13.2207 14.2668 14.2668 16.2899 16.2899 17.9770 17.9770 20.2604 20.2604 20.7588 20.7588 k = 0.0809 0.5000 0.0809 ( 1306 PWs) bands (ev): -3.8681 -3.8681 -3.8069 -3.8069 -1.4493 -1.4493 -1.3020 -1.3020 -1.2174 -1.2174 0.9315 0.9315 3.9192 3.9192 12.3684 12.3684 13.2736 13.2736 14.3954 14.3954 16.1670 16.1670 18.0410 18.0410 20.1009 20.1009 20.6512 20.6512 k = 0.0735 0.5000 0.0735 ( 1306 PWs) bands (ev): -3.8692 -3.8692 -3.8060 -3.8060 -1.4475 -1.4475 -1.3026 -1.3026 -1.2126 -1.2126 0.8955 0.8955 3.8888 3.8888 12.5095 12.5095 13.3237 13.3237 14.5215 14.5215 16.0372 16.0372 18.1011 18.1011 19.9512 19.9512 20.5512 20.5512 k = 0.0662 0.5000 0.0662 ( 1294 PWs) bands (ev): -3.8701 -3.8701 -3.8052 -3.8052 -1.4459 -1.4459 -1.3029 -1.3029 -1.2081 -1.2081 0.8624 0.8624 3.8615 3.8615 12.6505 12.6505 13.3705 13.3705 14.6438 14.6438 15.9035 15.9035 18.1535 18.1535 19.8139 19.8139 20.4592 20.4592 k = 0.0588 0.5000 0.0588 ( 1294 PWs) bands (ev): -3.8710 -3.8710 -3.8044 -3.8044 -1.4445 -1.4445 -1.3031 -1.3031 -1.2037 -1.2037 0.8322 0.8322 3.8370 3.8370 12.7903 12.7903 13.4138 13.4138 14.7604 14.7604 15.7688 15.7688 18.1952 18.1952 19.6918 19.6918 20.3757 20.3757 k = 0.0515 0.5000 0.0515 ( 1298 PWs) bands (ev): -3.8717 -3.8717 -3.8037 -3.8037 -1.4433 -1.4433 -1.3031 -1.3031 -1.1997 -1.1997 0.8051 0.8051 3.8155 3.8155 12.9279 12.9279 13.4533 13.4533 14.8688 14.8688 15.6363 15.6363 18.2236 18.2236 19.5875 19.5875 20.3010 20.3010 k = 0.0441 0.5000 0.0441 ( 1298 PWs) bands (ev): -3.8724 -3.8724 -3.8031 -3.8031 -1.4423 -1.4423 -1.3031 -1.3031 -1.1961 -1.1961 0.7813 0.7813 3.7969 3.7969 13.0614 13.0614 13.4889 13.4889 14.9645 14.9645 15.5110 15.5110 18.2376 18.2376 19.5029 19.5029 20.2353 20.2353 k = 0.0368 0.5000 0.0368 ( 1302 PWs) bands (ev): -3.8730 -3.8730 -3.8026 -3.8026 -1.4415 -1.4415 -1.3029 -1.3029 -1.1929 -1.1929 0.7609 0.7609 3.7812 3.7812 13.1884 13.1884 13.5205 13.5205 15.0379 15.0379 15.4032 15.4032 18.2378 18.2378 19.4385 19.4385 20.1792 20.1792 k = 0.0294 0.5000 0.0294 ( 1290 PWs) bands (ev): -3.8735 -3.8735 -3.8022 -3.8022 -1.4408 -1.4408 -1.3028 -1.3028 -1.1901 -1.1901 0.7440 0.7440 3.7684 3.7684 13.3048 13.3048 13.5488 13.5488 15.0662 15.0662 15.3371 15.3371 18.2271 18.2271 19.3928 19.3928 20.1328 20.1328 k = 0.0221 0.5000 0.0221 ( 1290 PWs) bands (ev): -3.8739 -3.8739 -3.8019 -3.8019 -1.4404 -1.4404 -1.3026 -1.3026 -1.1879 -1.1879 0.7308 0.7308 3.7584 3.7584 13.4041 13.4041 13.5750 13.5750 15.0322 15.0322 15.3322 15.3322 18.2104 18.2104 19.3628 19.3628 20.0964 20.0964 k = 0.0147 0.5000 0.0147 ( 1278 PWs) bands (ev): -3.8741 -3.8741 -3.8016 -3.8016 -1.4400 -1.4400 -1.3025 -1.3025 -1.1863 -1.1863 0.7213 0.7213 3.7513 3.7513 13.4771 13.4771 13.6017 13.6017 14.9727 14.9727 15.3564 15.3564 18.1932 18.1932 19.3448 19.3448 20.0703 20.0703 k = 0.0074 0.5000 0.0074 ( 1278 PWs) bands (ev): -3.8743 -3.8743 -3.8015 -3.8015 -1.4398 -1.4398 -1.3024 -1.3024 -1.1853 -1.1853 0.7156 0.7156 3.7470 3.7470 13.5169 13.5169 13.6271 13.6271 14.9255 14.9255 15.3780 15.3780 18.1806 18.1806 19.3355 19.3355 20.0545 20.0545 k = 0.0000 0.5000-0.0000 ( 1278 PWs) bands (ev): -3.8744 -3.8744 -3.8014 -3.8014 -1.4398 -1.4398 -1.3024 -1.3024 -1.1850 -1.1850 0.7136 0.7136 3.7456 3.7456 13.5285 13.5285 13.6384 13.6384 14.9079 14.9079 15.3861 15.3861 18.1760 18.1760 19.3326 19.3326 20.0493 20.0493 k = 0.5000 0.5000-0.0000 ( 1308 PWs) bands (ev): -3.8780 -3.8780 -3.8412 -3.8412 -1.5751 -1.5751 -1.3625 -1.3625 -1.0850 -1.0850 2.7291 2.7291 7.0363 7.0363 7.4767 7.4767 7.9220 7.9220 13.7133 13.7133 18.9265 18.9265 20.3012 20.3012 21.9954 21.9954 22.7500 22.7500 k = 0.5000 0.5000 0.0104 ( 1308 PWs) bands (ev): -3.8780 -3.8780 -3.8411 -3.8411 -1.5750 -1.5750 -1.3623 -1.3623 -1.0852 -1.0852 2.7291 2.7291 7.0376 7.0376 7.4786 7.4786 7.9240 7.9240 13.7087 13.7087 18.9152 18.9152 20.2870 20.2870 22.0031 22.0031 22.7207 22.7207 k = 0.5000 0.5000 0.0208 ( 1308 PWs) bands (ev): -3.8778 -3.8778 -3.8409 -3.8409 -1.5748 -1.5748 -1.3618 -1.3618 -1.0856 -1.0856 2.7293 2.7293 7.0417 7.0417 7.4844 7.4844 7.9297 7.9297 13.6952 13.6952 18.8816 18.8816 20.2452 20.2452 22.0262 22.0262 22.6358 22.6358 k = 0.5000 0.5000 0.0312 ( 1308 PWs) bands (ev): -3.8775 -3.8775 -3.8407 -3.8407 -1.5745 -1.5745 -1.3609 -1.3609 -1.0865 -1.0865 2.7295 2.7295 7.0484 7.0484 7.4940 7.4940 7.9392 7.9392 13.6728 13.6728 18.8267 18.8267 20.1774 20.1774 22.0646 22.0646 22.5032 22.5032 k = 0.5000 0.5000 0.0417 ( 1308 PWs) bands (ev): -3.8771 -3.8771 -3.8403 -3.8403 -1.5740 -1.5740 -1.3597 -1.3597 -1.0876 -1.0876 2.7299 2.7299 7.0579 7.0579 7.5075 7.5075 7.9525 7.9525 13.6418 13.6418 18.7518 18.7518 20.0865 20.0865 22.1178 22.1178 22.3325 22.3325 k = 0.5000 0.5000 0.0521 ( 1300 PWs) bands (ev): -3.8765 -3.8765 -3.8398 -3.8398 -1.5735 -1.5735 -1.3580 -1.3580 -1.0890 -1.0890 2.7303 2.7303 7.0701 7.0701 7.5248 7.5248 7.9697 7.9697 13.6027 13.6027 18.6587 18.6587 19.9753 19.9753 22.1329 22.1329 22.1855 22.1855 k = 0.5000 0.5000 0.0625 ( 1300 PWs) bands (ev): -3.8758 -3.8758 -3.8392 -3.8392 -1.5728 -1.5728 -1.3560 -1.3560 -1.0907 -1.0907 2.7309 2.7309 7.0850 7.0850 7.5459 7.5459 7.9905 7.9905 13.5558 13.5558 18.5492 18.5492 19.8470 19.8470 21.9117 21.9117 22.2673 22.2673 k = 0.5000 0.5000 0.0729 ( 1308 PWs) bands (ev): -3.8751 -3.8751 -3.8386 -3.8386 -1.5721 -1.5721 -1.3537 -1.3537 -1.0926 -1.0926 2.7315 2.7315 7.1027 7.1027 7.5708 7.5708 8.0151 8.0151 13.5018 13.5018 18.4254 18.4254 19.7045 19.7045 21.6749 21.6749 22.3625 22.3625 k = 0.5000 0.5000 0.0833 ( 1300 PWs) bands (ev): -3.8742 -3.8742 -3.8378 -3.8378 -1.5712 -1.5712 -1.3510 -1.3510 -1.0948 -1.0948 2.7323 2.7323 7.1231 7.1231 7.5994 7.5994 8.0435 8.0435 13.4412 13.4412 18.2891 18.2891 19.5503 19.5503 21.4267 21.4267 22.4706 22.4706 k = 0.5000 0.5000 0.0937 ( 1300 PWs) bands (ev): -3.8732 -3.8732 -3.8370 -3.8370 -1.5703 -1.5703 -1.3479 -1.3479 -1.0972 -1.0972 2.7331 2.7331 7.1463 7.1463 7.6317 7.6317 8.0754 8.0754 13.3745 13.3745 18.1421 18.1421 19.3868 19.3868 21.1705 21.1705 22.5909 22.5909 k = 0.5000 0.5000 0.1042 ( 1300 PWs) bands (ev): -3.8721 -3.8721 -3.8362 -3.8362 -1.5693 -1.5693 -1.3444 -1.3444 -1.0998 -1.0998 2.7341 2.7341 7.1722 7.1722 7.6678 7.6678 8.1110 8.1110 13.3026 13.3026 17.9860 17.9860 19.2158 19.2158 20.9087 20.9087 22.7230 22.7230 k = 0.5000 0.5000 0.1146 ( 1300 PWs) bands (ev): -3.8710 -3.8710 -3.8353 -3.8353 -1.5683 -1.5683 -1.3406 -1.3406 -1.1025 -1.1025 2.7351 2.7351 7.2010 7.2010 7.7075 7.7075 8.1502 8.1502 13.2259 13.2259 17.8223 17.8223 19.0389 19.0389 20.6432 20.6432 22.8660 22.8660 k = 0.5000 0.5000 0.1250 ( 1292 PWs) bands (ev): -3.8697 -3.8697 -3.8344 -3.8344 -1.5672 -1.5672 -1.3364 -1.3364 -1.1053 -1.1053 2.7362 2.7362 7.2325 7.2325 7.7508 7.7508 8.1930 8.1930 13.1451 13.1451 17.6520 17.6520 18.8573 18.8573 20.3753 20.3753 23.0194 23.0194 k = 0.5000 0.5000 0.1354 ( 1308 PWs) bands (ev): -3.8685 -3.8685 -3.8335 -3.8335 -1.5661 -1.5661 -1.3319 -1.3319 -1.1082 -1.1082 2.7374 2.7374 7.2669 7.2669 7.7977 7.7977 8.2392 8.2392 13.0608 13.0608 17.4764 17.4764 18.6722 18.6722 20.1062 20.1062 23.1825 23.1825 k = 0.5000 0.5000 0.1458 ( 1308 PWs) bands (ev): -3.8671 -3.8671 -3.8326 -3.8326 -1.5651 -1.5651 -1.3269 -1.3269 -1.1112 -1.1112 2.7387 2.7387 7.3042 7.3042 7.8482 7.8482 8.2889 8.2889 12.9737 12.9737 17.2963 17.2963 18.4843 18.4843 19.8369 19.8369 23.3548 23.3548 k = 0.5000 0.5000 0.1562 ( 1316 PWs) bands (ev): -3.8657 -3.8657 -3.8317 -3.8317 -1.5641 -1.5641 -1.3217 -1.3217 -1.1141 -1.1141 2.7400 2.7400 7.3443 7.3443 7.9021 7.9021 8.3419 8.3419 12.8842 12.8842 17.1126 17.1126 18.2945 18.2945 19.5679 19.5679 23.5357 23.5357 k = 0.5000 0.5000 0.1667 ( 1316 PWs) bands (ev): -3.8642 -3.8642 -3.8309 -3.8309 -1.5631 -1.5631 -1.3160 -1.3160 -1.1170 -1.1170 2.7415 2.7415 7.3872 7.3872 7.9595 7.9595 8.3983 8.3983 12.7929 12.7929 16.9260 16.9260 18.1034 18.1034 19.2999 19.2999 23.7247 23.7247 k = 0.5000 0.5000 0.1771 ( 1316 PWs) bands (ev): -3.8627 -3.8627 -3.8300 -3.8300 -1.5621 -1.5621 -1.3101 -1.3101 -1.1198 -1.1198 2.7430 2.7430 7.4331 7.4331 8.0202 8.0202 8.4579 8.4579 12.7003 12.7003 16.7370 16.7370 17.9114 17.9114 19.0334 19.0334 23.9211 23.9211 k = 0.5000 0.5000 0.1875 ( 1316 PWs) bands (ev): -3.8612 -3.8612 -3.8293 -3.8293 -1.5613 -1.5613 -1.3038 -1.3038 -1.1225 -1.1225 2.7446 2.7446 7.4818 7.4818 8.0843 8.0843 8.5207 8.5207 12.6070 12.6070 16.5462 16.5462 17.7191 17.7191 18.7688 18.7688 24.1247 24.1247 k = 0.5000 0.5000 0.1979 ( 1316 PWs) bands (ev): -3.8596 -3.8596 -3.8285 -3.8285 -1.5606 -1.5606 -1.2972 -1.2972 -1.1251 -1.1251 2.7462 2.7462 7.5335 7.5335 8.1516 8.1516 8.5866 8.5866 12.5132 12.5132 16.3540 16.3540 17.5268 17.5268 18.5065 18.5065 24.3348 24.3348 k = 0.5000 0.5000 0.2083 ( 1316 PWs) bands (ev): -3.8580 -3.8580 -3.8279 -3.8279 -1.5599 -1.5599 -1.2903 -1.2903 -1.1275 -1.1275 2.7479 2.7479 7.5880 7.5880 8.2222 8.2222 8.6555 8.6555 12.4196 12.4196 16.1609 16.1609 17.3348 17.3348 18.2468 18.2468 24.5510 24.5510 k = 0.5000 0.5000 0.2187 ( 1328 PWs) bands (ev): -3.8565 -3.8565 -3.8273 -3.8273 -1.5594 -1.5594 -1.2832 -1.2832 -1.1297 -1.1297 2.7496 2.7496 7.6455 7.6455 8.2959 8.2959 8.7274 8.7274 12.3263 12.3263 15.9670 15.9670 17.1434 17.1434 17.9900 17.9900 24.7730 24.7730 k = 0.5000 0.5000 0.2292 ( 1320 PWs) bands (ev): -3.8549 -3.8549 -3.8268 -3.8268 -1.5591 -1.5591 -1.2758 -1.2758 -1.1317 -1.1317 2.7514 2.7514 7.7058 7.7058 8.3727 8.3727 8.8021 8.8021 12.2339 12.2339 15.7728 15.7728 16.9529 16.9529 17.7363 17.7363 25.0003 25.0003 k = 0.5000 0.5000 0.2396 ( 1320 PWs) bands (ev): -3.8534 -3.8534 -3.8264 -3.8264 -1.5589 -1.5589 -1.2682 -1.2682 -1.1334 -1.1334 2.7532 2.7532 7.7690 7.7690 8.4525 8.4525 8.8796 8.8796 12.1426 12.1426 15.5786 15.5786 16.7636 16.7636 17.4860 17.4860 25.2326 25.2326 k = 0.5000 0.5000 0.2500 ( 1312 PWs) bands (ev): -3.8518 -3.8518 -3.8261 -3.8261 -1.5588 -1.5588 -1.2605 -1.2605 -1.1349 -1.1349 2.7551 2.7551 7.8351 7.8351 8.5352 8.5352 8.9597 8.9597 12.0527 12.0527 15.3845 15.3845 16.5755 16.5755 17.2394 17.2394 25.4695 25.4695 k = 0.5000 0.5000 0.2604 ( 1316 PWs) bands (ev): -3.8503 -3.8503 -3.8259 -3.8259 -1.5589 -1.5589 -1.2526 -1.2526 -1.1361 -1.1361 2.7570 2.7570 7.9040 7.9040 8.6208 8.6208 9.0423 9.0423 11.9645 11.9645 15.1909 15.1909 16.3890 16.3890 16.9966 16.9966 25.7107 25.7107 k = 0.5000 0.5000 0.2708 ( 1316 PWs) bands (ev): -3.8488 -3.8488 -3.8258 -3.8258 -1.5592 -1.5592 -1.2446 -1.2446 -1.1371 -1.1371 2.7589 2.7589 7.9757 7.9757 8.7091 8.7091 9.1274 9.1274 11.8784 11.8784 14.9979 14.9979 16.2043 16.2043 16.7579 16.7579 25.9559 25.9559 k = 0.5000 0.5000 0.2812 ( 1316 PWs) bands (ev): -3.8474 -3.8474 -3.8257 -3.8257 -1.5596 -1.5596 -1.2365 -1.2365 -1.1377 -1.1377 2.7608 2.7608 8.0501 8.0501 8.8001 8.8001 9.2147 9.2147 11.7945 11.7945 14.8057 14.8057 16.0215 16.0215 16.5235 16.5235 26.2047 26.2047 k = 0.5000 0.5000 0.2917 ( 1308 PWs) bands (ev): -3.8460 -3.8460 -3.8257 -3.8257 -1.5601 -1.5601 -1.2284 -1.2284 -1.1381 -1.1381 2.7627 2.7627 8.1271 8.1271 8.8936 8.8936 9.3042 9.3042 11.7132 11.7132 14.6145 14.6145 15.8409 15.8409 16.2937 16.2937 26.4569 26.4569 k = 0.5000 0.5000 0.3021 ( 1308 PWs) bands (ev): -3.8447 -3.8447 -3.8258 -3.8258 -1.5608 -1.5608 -1.2203 -1.2203 -1.1383 -1.1383 2.7646 2.7646 8.2067 8.2067 8.9896 8.9896 9.3956 9.3956 11.6345 11.6345 14.4246 14.4246 15.6626 15.6626 16.0686 16.0686 26.7120 26.7120 k = 0.5000 0.5000 0.3125 ( 1308 PWs) bands (ev): -3.8434 -3.8434 -3.8260 -3.8260 -1.5617 -1.5617 -1.2123 -1.2123 -1.1382 -1.1382 2.7664 2.7664 8.2887 8.2887 9.0880 9.0880 9.4888 9.4888 11.5587 11.5587 14.2362 14.2362 15.4869 15.4869 15.8485 15.8485 26.9699 26.9699 k = 0.5000 0.5000 0.3229 ( 1308 PWs) bands (ev): -3.8421 -3.8421 -3.8263 -3.8263 -1.5626 -1.5626 -1.2043 -1.2043 -1.1379 -1.1379 2.7683 2.7683 8.3730 8.3730 9.1885 9.1885 9.5836 9.5836 11.4860 11.4860 14.0494 14.0494 15.3140 15.3140 15.6337 15.6337 27.2302 27.2302 k = 0.5000 0.5000 0.3333 ( 1324 PWs) bands (ev): -3.8410 -3.8410 -3.8266 -3.8266 -1.5636 -1.5636 -1.1965 -1.1965 -1.1374 -1.1374 2.7701 2.7701 8.4594 8.4594 9.2911 9.2911 9.6796 9.6796 11.4166 11.4166 13.8645 13.8645 15.1442 15.1442 15.4244 15.4244 27.4926 27.4926 k = 0.5000 0.5000 0.3437 ( 1320 PWs) bands (ev): -3.8399 -3.8399 -3.8269 -3.8269 -1.5647 -1.5647 -1.1889 -1.1889 -1.1367 -1.1367 2.7718 2.7718 8.5476 8.5476 9.3956 9.3956 9.7768 9.7768 11.3506 11.3506 13.6817 13.6817 14.9778 14.9778 15.2211 15.2211 27.7568 27.7568 k = 0.5000 0.5000 0.3542 ( 1320 PWs) bands (ev): -3.8388 -3.8388 -3.8273 -3.8273 -1.5659 -1.5659 -1.1816 -1.1816 -1.1359 -1.1359 2.7735 2.7735 8.6373 8.6373 9.5017 9.5017 9.8746 9.8746 11.2882 11.2882 13.5013 13.5013 14.8151 14.8151 15.0240 15.0240 28.0224 28.0224 k = 0.5000 0.5000 0.3646 ( 1324 PWs) bands (ev): -3.8379 -3.8379 -3.8277 -3.8277 -1.5671 -1.5671 -1.1745 -1.1745 -1.1350 -1.1350 2.7751 2.7751 8.7282 8.7282 9.6094 9.6094 9.9727 9.9727 11.2296 11.2296 13.3236 13.3236 14.6565 14.6565 14.8336 14.8336 28.2892 28.2892 k = 0.5000 0.5000 0.3750 ( 1324 PWs) bands (ev): -3.8370 -3.8370 -3.8281 -3.8281 -1.5683 -1.5683 -1.1677 -1.1677 -1.1340 -1.1340 2.7767 2.7767 8.8197 8.8197 9.7182 9.7182 10.0706 10.0706 11.1748 11.1748 13.1488 13.1488 14.5025 14.5025 14.6505 14.6505 28.5567 28.5567 k = 0.5000 0.5000 0.3854 ( 1324 PWs) bands (ev): -3.8361 -3.8361 -3.8286 -3.8286 -1.5695 -1.5695 -1.1613 -1.1613 -1.1329 -1.1329 2.7781 2.7781 8.9115 8.9115 9.8280 9.8280 10.1678 10.1678 11.1241 11.1241 12.9774 12.9774 14.3537 14.3537 14.4751 14.4751 28.8246 28.8246 k = 0.5000 0.5000 0.3958 ( 1332 PWs) bands (ev): -3.8354 -3.8354 -3.8290 -3.8290 -1.5706 -1.5706 -1.1554 -1.1554 -1.1318 -1.1318 2.7795 2.7795 9.0026 9.0026 9.9384 9.9384 10.2635 10.2635 11.0774 11.0774 12.8097 12.8097 14.2107 14.2107 14.3083 14.3083 29.0925 29.0925 k = 0.5000 0.5000 0.4062 ( 1340 PWs) bands (ev): -3.8347 -3.8347 -3.8295 -3.8295 -1.5717 -1.5717 -1.1498 -1.1498 -1.1307 -1.1307 2.7808 2.7808 9.0923 9.0923 10.0490 10.0490 10.3570 10.3570 11.0351 11.0351 12.6463 12.6463 14.0744 14.0744 14.1508 14.1508 29.3599 29.3599 k = 0.5000 0.5000 0.4167 ( 1332 PWs) bands (ev): -3.8340 -3.8340 -3.8299 -3.8299 -1.5728 -1.5728 -1.1448 -1.1448 -1.1296 -1.1296 2.7819 2.7819 9.1796 9.1796 10.1593 10.1593 10.4471 10.4471 10.9972 10.9972 12.4877 12.4877 13.9457 13.9457 14.0038 14.0038 29.6264 29.6265 k = 0.5000 0.5000 0.4271 ( 1332 PWs) bands (ev): -3.8335 -3.8335 -3.8303 -3.8303 -1.5738 -1.5738 -1.1402 -1.1402 -1.1286 -1.1286 2.7830 2.7830 9.2630 9.2630 10.2686 10.2686 10.5326 10.5326 10.9638 10.9638 12.3349 12.3349 13.8259 13.8259 13.8684 13.8684 29.8915 29.8915 k = 0.5000 0.5000 0.4375 ( 1332 PWs) bands (ev): -3.8330 -3.8330 -3.8306 -3.8306 -1.5746 -1.5746 -1.1362 -1.1362 -1.1277 -1.1277 2.7839 2.7839 9.3412 9.3412 10.3761 10.3761 10.6119 10.6119 10.9354 10.9354 12.1887 12.1887 13.7163 13.7163 13.7459 13.7459 30.1547 30.1547 k = 0.5000 0.5000 0.4479 ( 1328 PWs) bands (ev): -3.8326 -3.8326 -3.8310 -3.8310 -1.5754 -1.5754 -1.1328 -1.1328 -1.1269 -1.1269 2.7847 2.7847 9.4124 9.4124 10.4805 10.4805 10.6829 10.6829 10.9123 10.9123 12.0508 12.0508 13.6186 13.6186 13.6380 13.6380 30.4152 30.4152 k = 0.5000 0.5000 0.4583 ( 1328 PWs) bands (ev): -3.8323 -3.8323 -3.8312 -3.8312 -1.5760 -1.5760 -1.1300 -1.1300 -1.1262 -1.1262 2.7853 2.7853 9.4747 9.4747 10.5798 10.5798 10.7426 10.7426 10.8956 10.8956 11.9234 11.9234 13.5346 13.5346 13.5463 13.5463 30.6724 30.6724 k = 0.5000 0.5000 0.4687 ( 1328 PWs) bands (ev): -3.8320 -3.8320 -3.8314 -3.8314 -1.5765 -1.5765 -1.1278 -1.1278 -1.1256 -1.1256 2.7858 2.7858 9.5259 9.5259 10.6706 10.6706 10.7869 10.7869 10.8878 10.8878 11.8102 11.8102 13.4665 13.4665 13.4727 13.4727 30.9255 30.9255 k = 0.5000 0.5000 0.4792 ( 1328 PWs) bands (ev): -3.8319 -3.8319 -3.8316 -3.8316 -1.5769 -1.5769 -1.1262 -1.1262 -1.1252 -1.1252 2.7862 2.7862 9.5643 9.5643 10.7472 10.7472 10.8109 10.8109 10.8914 10.8914 11.7173 11.7173 13.4160 13.4160 13.4186 13.4186 31.1731 31.1731 k = 0.5000 0.5000 0.4896 ( 1328 PWs) bands (ev): -3.8318 -3.8318 -3.8317 -3.8317 -1.5771 -1.5771 -1.1252 -1.1252 -1.1250 -1.1250 2.7864 2.7864 9.5881 9.5881 10.8005 10.8005 10.8187 10.8187 10.9010 10.9010 11.6540 11.6540 13.3849 13.3849 13.3855 13.3855 31.4119 31.4119 k = 0.5000 0.5000 0.5000 ( 1328 PWs) bands (ev): -3.8317 -3.8317 -3.8317 -3.8317 -1.5772 -1.5772 -1.1249 -1.1249 -1.1249 -1.1249 2.7865 2.7865 9.5961 9.5961 10.8201 10.8201 10.8201 10.8201 10.9056 10.9056 11.6312 11.6312 13.3744 13.3744 13.3744 13.3744 31.5902 31.5902 Writing output data file PbS.save init_run : 0.36s CPU 0.48s WALL ( 1 calls) electrons : 43.13s CPU 44.33s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.00s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 43.12s CPU 44.33s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.02s CPU 0.03s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 369 calls) cegterg : 40.38s CPU 41.28s WALL ( 517 calls) Called by sum_band: Called by *egterg: h_psi : 15.21s CPU 16.12s WALL ( 8229 calls) s_psi : 0.82s CPU 0.89s WALL ( 8229 calls) g_psi : 0.06s CPU 0.04s WALL ( 7343 calls) cdiaghg : 23.20s CPU 23.15s WALL ( 7712 calls) cegterg:over : 1.16s CPU 1.17s WALL ( 7343 calls) cegterg:upda : 0.83s CPU 0.90s WALL ( 7343 calls) cegterg:last : 0.34s CPU 0.43s WALL ( 1209 calls) cdiaghg:chol : 1.09s CPU 1.17s WALL ( 7712 calls) cdiaghg:inve : 0.55s CPU 0.49s WALL ( 7712 calls) cdiaghg:para : 1.39s CPU 1.45s WALL ( 15424 calls) Called by h_psi: h_psi:vloc : 13.30s CPU 14.11s WALL ( 8229 calls) h_psi:vnl : 1.88s CPU 1.98s WALL ( 8229 calls) add_vuspsi : 0.99s CPU 1.14s WALL ( 8229 calls) General routines calbec : 0.84s CPU 0.82s WALL ( 8229 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 12.72s CPU 13.48s WALL ( 392136 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.14s WALL ( 738 calls) Parallel routines fft_scatter : 7.38s CPU 7.73s WALL ( 392159 calls) PWSCF : 0m50.63s CPU 1m 4.84s WALL This run was terminated on: 21: 6:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=