Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 5:15 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: ./TePb.save/ file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 21 18 5 439 360 61 Max 22 19 6 443 377 68 Sum 761 673 213 15895 13301 2325 bravais-lattice index = 14 lattice parameter (alat) = 6.7407 a.u. unit-cell volume = 306.2710 (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)= 6.740653 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 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 PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Pb 14.00 207.20000 Pb( 1.00) Te 6.00 127.60000 Te( 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= 344 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0000000 0.0111111 -0.0000000), wk = 0.0029070 k( 3) = ( 0.0000000 0.0222222 -0.0000000), wk = 0.0029070 k( 4) = ( 0.0000000 0.0333333 -0.0000000), wk = 0.0029070 k( 5) = ( 0.0000000 0.0444444 -0.0000000), wk = 0.0029070 k( 6) = ( 0.0000000 0.0555556 -0.0000000), wk = 0.0029070 k( 7) = ( 0.0000000 0.0666667 -0.0000000), wk = 0.0029070 k( 8) = ( 0.0000000 0.0777778 -0.0000000), wk = 0.0029070 k( 9) = ( 0.0000000 0.0888889 -0.0000000), wk = 0.0029070 k( 10) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0029070 k( 11) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0029070 k( 12) = ( 0.0000000 0.1222222 -0.0000000), wk = 0.0029070 k( 13) = ( 0.0000000 0.1333333 -0.0000000), wk = 0.0029070 k( 14) = ( 0.0000000 0.1444444 -0.0000000), wk = 0.0029070 k( 15) = ( 0.0000000 0.1555556 -0.0000000), wk = 0.0029070 k( 16) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0029070 k( 17) = ( 0.0000000 0.1777778 -0.0000000), wk = 0.0029070 k( 18) = ( 0.0000000 0.1888889 -0.0000000), wk = 0.0029070 k( 19) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0029070 k( 20) = ( 0.0000000 0.2111111 -0.0000000), wk = 0.0029070 k( 21) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0029070 k( 22) = ( 0.0000000 0.2333333 -0.0000000), wk = 0.0029070 k( 23) = ( 0.0000000 0.2444444 -0.0000000), wk = 0.0029070 k( 24) = ( 0.0000000 0.2555556 -0.0000000), wk = 0.0029070 k( 25) = ( 0.0000000 0.2666667 -0.0000000), wk = 0.0029070 k( 26) = ( 0.0000000 0.2777778 -0.0000000), wk = 0.0029070 k( 27) = ( 0.0000000 0.2888889 -0.0000000), wk = 0.0029070 k( 28) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0029070 k( 29) = ( 0.0000000 0.3111111 -0.0000000), wk = 0.0029070 k( 30) = ( 0.0000000 0.3222222 -0.0000000), wk = 0.0029070 k( 31) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0029070 k( 32) = ( 0.0000000 0.3444444 -0.0000000), wk = 0.0029070 k( 33) = ( 0.0000000 0.3555556 -0.0000000), wk = 0.0029070 k( 34) = ( 0.0000000 0.3666667 -0.0000000), wk = 0.0029070 k( 35) = ( 0.0000000 0.3777778 -0.0000000), wk = 0.0029070 k( 36) = ( 0.0000000 0.3888889 -0.0000000), wk = 0.0029070 k( 37) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0029070 k( 38) = ( 0.0000000 0.4111111 -0.0000000), wk = 0.0029070 k( 39) = ( 0.0000000 0.4222222 -0.0000000), wk = 0.0029070 k( 40) = ( 0.0000000 0.4333333 -0.0000000), wk = 0.0029070 k( 41) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0029070 k( 42) = ( 0.0000000 0.4555556 -0.0000000), wk = 0.0029070 k( 43) = ( 0.0000000 0.4666667 -0.0000000), wk = 0.0029070 k( 44) = ( 0.0000000 0.4777778 -0.0000000), wk = 0.0029070 k( 45) = ( 0.0000000 0.4888889 -0.0000000), wk = 0.0029070 k( 46) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029070 k( 47) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029070 k( 48) = ( 0.0111111 0.5000000 -0.0000000), wk = 0.0029070 k( 49) = ( 0.0222222 0.5000000 -0.0000000), wk = 0.0029070 k( 50) = ( 0.0333333 0.5000000 -0.0000000), wk = 0.0029070 k( 51) = ( 0.0444444 0.5000000 -0.0000000), wk = 0.0029070 k( 52) = ( 0.0555556 0.5000000 -0.0000000), wk = 0.0029070 k( 53) = ( 0.0666667 0.5000000 -0.0000000), wk = 0.0029070 k( 54) = ( 0.0777778 0.5000000 -0.0000000), wk = 0.0029070 k( 55) = ( 0.0888889 0.5000000 -0.0000000), wk = 0.0029070 k( 56) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0029070 k( 57) = ( 0.1111111 0.5000000 -0.0000000), wk = 0.0029070 k( 58) = ( 0.1222222 0.5000000 -0.0000000), wk = 0.0029070 k( 59) = ( 0.1333333 0.5000000 -0.0000000), wk = 0.0029070 k( 60) = ( 0.1444444 0.5000000 -0.0000000), wk = 0.0029070 k( 61) = ( 0.1555556 0.5000000 -0.0000000), wk = 0.0029070 k( 62) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0029070 k( 63) = ( 0.1777778 0.5000000 -0.0000000), wk = 0.0029070 k( 64) = ( 0.1888889 0.5000000 -0.0000000), wk = 0.0029070 k( 65) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0029070 k( 66) = ( 0.2111111 0.5000000 -0.0000000), wk = 0.0029070 k( 67) = ( 0.2222222 0.5000000 -0.0000000), wk = 0.0029070 k( 68) = ( 0.2333333 0.5000000 -0.0000000), wk = 0.0029070 k( 69) = ( 0.2444444 0.5000000 -0.0000000), wk = 0.0029070 k( 70) = ( 0.2555556 0.5000000 -0.0000000), wk = 0.0029070 k( 71) = ( 0.2666667 0.5000000 -0.0000000), wk = 0.0029070 k( 72) = ( 0.2777778 0.5000000 -0.0000000), wk = 0.0029070 k( 73) = ( 0.2888889 0.5000000 -0.0000000), wk = 0.0029070 k( 74) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0029070 k( 75) = ( 0.3111111 0.5000000 -0.0000000), wk = 0.0029070 k( 76) = ( 0.3222222 0.5000000 -0.0000000), wk = 0.0029070 k( 77) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0029070 k( 78) = ( 0.3444444 0.5000000 -0.0000000), wk = 0.0029070 k( 79) = ( 0.3555556 0.5000000 -0.0000000), wk = 0.0029070 k( 80) = ( 0.3666667 0.5000000 -0.0000000), wk = 0.0029070 k( 81) = ( 0.3777778 0.5000000 -0.0000000), wk = 0.0029070 k( 82) = ( 0.3888889 0.5000000 -0.0000000), wk = 0.0029070 k( 83) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0029070 k( 84) = ( 0.4111111 0.5000000 -0.0000000), wk = 0.0029070 k( 85) = ( 0.4222222 0.5000000 -0.0000000), wk = 0.0029070 k( 86) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0029070 k( 87) = ( 0.4444444 0.5000000 -0.0000000), wk = 0.0029070 k( 88) = ( 0.4555556 0.5000000 -0.0000000), wk = 0.0029070 k( 89) = ( 0.4666667 0.5000000 -0.0000000), wk = 0.0029070 k( 90) = ( 0.4777778 0.5000000 -0.0000000), wk = 0.0029070 k( 91) = ( 0.4888889 0.5000000 -0.0000000), wk = 0.0029070 k( 92) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029070 k( 93) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029070 k( 94) = ( 0.4920635 0.4920635 -0.0000000), wk = 0.0029070 k( 95) = ( 0.4841270 0.4841270 -0.0000000), wk = 0.0029070 k( 96) = ( 0.4761905 0.4761905 -0.0000000), wk = 0.0029070 k( 97) = ( 0.4682540 0.4682540 -0.0000000), wk = 0.0029070 k( 98) = ( 0.4603175 0.4603175 -0.0000000), wk = 0.0029070 k( 99) = ( 0.4523810 0.4523809 -0.0000000), wk = 0.0029070 k( 100) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0029070 k( 101) = ( 0.4365079 0.4365079 -0.0000000), wk = 0.0029070 k( 102) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0029070 k( 103) = ( 0.4206349 0.4206349 -0.0000000), wk = 0.0029070 k( 104) = ( 0.4126984 0.4126984 -0.0000000), wk = 0.0029070 k( 105) = ( 0.4047619 0.4047619 -0.0000000), wk = 0.0029070 k( 106) = ( 0.3968254 0.3968254 -0.0000000), wk = 0.0029070 k( 107) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0029070 k( 108) = ( 0.3809524 0.3809524 -0.0000000), wk = 0.0029070 k( 109) = ( 0.3730159 0.3730159 -0.0000000), wk = 0.0029070 k( 110) = ( 0.3650794 0.3650794 -0.0000000), wk = 0.0029070 k( 111) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0029070 k( 112) = ( 0.3492063 0.3492063 -0.0000000), wk = 0.0029070 k( 113) = ( 0.3412698 0.3412698 -0.0000000), wk = 0.0029070 k( 114) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0029070 k( 115) = ( 0.3253968 0.3253968 -0.0000000), wk = 0.0029070 k( 116) = ( 0.3174603 0.3174603 -0.0000000), wk = 0.0029070 k( 117) = ( 0.3095238 0.3095238 -0.0000000), wk = 0.0029070 k( 118) = ( 0.3015873 0.3015873 -0.0000000), wk = 0.0029070 k( 119) = ( 0.2936508 0.2936508 -0.0000000), wk = 0.0029070 k( 120) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0029070 k( 121) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0029070 k( 122) = ( 0.2698413 0.2698413 -0.0000000), wk = 0.0029070 k( 123) = ( 0.2619048 0.2619048 -0.0000000), wk = 0.0029070 k( 124) = ( 0.2539683 0.2539683 -0.0000000), wk = 0.0029070 k( 125) = ( 0.2460317 0.2460317 -0.0000000), wk = 0.0029070 k( 126) = ( 0.2380952 0.2380952 -0.0000000), wk = 0.0029070 k( 127) = ( 0.2301587 0.2301587 -0.0000000), wk = 0.0029070 k( 128) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0029070 k( 129) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0029070 k( 130) = ( 0.2063492 0.2063492 -0.0000000), wk = 0.0029070 k( 131) = ( 0.1984127 0.1984127 -0.0000000), wk = 0.0029070 k( 132) = ( 0.1904762 0.1904762 -0.0000000), wk = 0.0029070 k( 133) = ( 0.1825397 0.1825397 -0.0000000), wk = 0.0029070 k( 134) = ( 0.1746032 0.1746032 -0.0000000), wk = 0.0029070 k( 135) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0029070 k( 136) = ( 0.1587302 0.1587302 -0.0000000), wk = 0.0029070 k( 137) = ( 0.1507937 0.1507936 -0.0000000), wk = 0.0029070 k( 138) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0029070 k( 139) = ( 0.1349206 0.1349206 -0.0000000), wk = 0.0029070 k( 140) = ( 0.1269841 0.1269841 -0.0000000), wk = 0.0029070 k( 141) = ( 0.1190476 0.1190476 -0.0000000), wk = 0.0029070 k( 142) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0029070 k( 143) = ( 0.1031746 0.1031746 -0.0000000), wk = 0.0029070 k( 144) = ( 0.0952381 0.0952381 -0.0000000), wk = 0.0029070 k( 145) = ( 0.0873016 0.0873016 -0.0000000), wk = 0.0029070 k( 146) = ( 0.0793651 0.0793651 -0.0000000), wk = 0.0029070 k( 147) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0029070 k( 148) = ( 0.0634921 0.0634921 -0.0000000), wk = 0.0029070 k( 149) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0029070 k( 150) = ( 0.0476191 0.0476190 -0.0000000), wk = 0.0029070 k( 151) = ( 0.0396825 0.0396825 -0.0000000), wk = 0.0029070 k( 152) = ( 0.0317460 0.0317460 -0.0000000), wk = 0.0029070 k( 153) = ( 0.0238095 0.0238095 -0.0000000), wk = 0.0029070 k( 154) = ( 0.0158730 0.0158730 -0.0000000), wk = 0.0029070 k( 155) = ( 0.0079365 0.0079365 -0.0000000), wk = 0.0029070 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 158) = ( 0.0064935 0.0064935 0.0064935), wk = 0.0029070 k( 159) = ( 0.0129870 0.0129870 0.0129870), wk = 0.0029070 k( 160) = ( 0.0194805 0.0194805 0.0194805), wk = 0.0029070 k( 161) = ( 0.0259740 0.0259740 0.0259740), wk = 0.0029070 k( 162) = ( 0.0324675 0.0324675 0.0324675), wk = 0.0029070 k( 163) = ( 0.0389610 0.0389610 0.0389610), wk = 0.0029070 k( 164) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0029070 k( 165) = ( 0.0519481 0.0519480 0.0519480), wk = 0.0029070 k( 166) = ( 0.0584416 0.0584416 0.0584416), wk = 0.0029070 k( 167) = ( 0.0649351 0.0649351 0.0649351), wk = 0.0029070 k( 168) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0029070 k( 169) = ( 0.0779221 0.0779221 0.0779221), wk = 0.0029070 k( 170) = ( 0.0844156 0.0844156 0.0844156), wk = 0.0029070 k( 171) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029070 k( 172) = ( 0.0974026 0.0974026 0.0974026), wk = 0.0029070 k( 173) = ( 0.1038961 0.1038961 0.1038961), wk = 0.0029070 k( 174) = ( 0.1103896 0.1103896 0.1103896), wk = 0.0029070 k( 175) = ( 0.1168831 0.1168831 0.1168831), wk = 0.0029070 k( 176) = ( 0.1233766 0.1233766 0.1233766), wk = 0.0029070 k( 177) = ( 0.1298701 0.1298701 0.1298701), wk = 0.0029070 k( 178) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029070 k( 179) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0029070 k( 180) = ( 0.1493507 0.1493506 0.1493506), wk = 0.0029070 k( 181) = ( 0.1558442 0.1558442 0.1558442), wk = 0.0029070 k( 182) = ( 0.1623377 0.1623377 0.1623377), wk = 0.0029070 k( 183) = ( 0.1688312 0.1688312 0.1688312), wk = 0.0029070 k( 184) = ( 0.1753247 0.1753247 0.1753247), wk = 0.0029070 k( 185) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029070 k( 186) = ( 0.1883117 0.1883117 0.1883117), wk = 0.0029070 k( 187) = ( 0.1948052 0.1948052 0.1948052), wk = 0.0029070 k( 188) = ( 0.2012987 0.2012987 0.2012987), wk = 0.0029070 k( 189) = ( 0.2077922 0.2077922 0.2077922), wk = 0.0029070 k( 190) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0029070 k( 191) = ( 0.2207792 0.2207792 0.2207792), wk = 0.0029070 k( 192) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029070 k( 193) = ( 0.2337662 0.2337662 0.2337662), wk = 0.0029070 k( 194) = ( 0.2402597 0.2402597 0.2402597), wk = 0.0029070 k( 195) = ( 0.2467533 0.2467532 0.2467532), wk = 0.0029070 k( 196) = ( 0.2532468 0.2532468 0.2532467), wk = 0.0029070 k( 197) = ( 0.2597403 0.2597403 0.2597403), wk = 0.0029070 k( 198) = ( 0.2662338 0.2662338 0.2662338), wk = 0.0029070 k( 199) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029070 k( 200) = ( 0.2792208 0.2792208 0.2792208), wk = 0.0029070 k( 201) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0029070 k( 202) = ( 0.2922078 0.2922078 0.2922078), wk = 0.0029070 k( 203) = ( 0.2987013 0.2987013 0.2987013), wk = 0.0029070 k( 204) = ( 0.3051948 0.3051948 0.3051948), wk = 0.0029070 k( 205) = ( 0.3116883 0.3116883 0.3116883), wk = 0.0029070 k( 206) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029070 k( 207) = ( 0.3246753 0.3246753 0.3246753), wk = 0.0029070 k( 208) = ( 0.3311688 0.3311688 0.3311688), wk = 0.0029070 k( 209) = ( 0.3376623 0.3376623 0.3376623), wk = 0.0029070 k( 210) = ( 0.3441558 0.3441558 0.3441558), wk = 0.0029070 k( 211) = ( 0.3506494 0.3506493 0.3506493), wk = 0.0029070 k( 212) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0029070 k( 213) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029070 k( 214) = ( 0.3701299 0.3701299 0.3701299), wk = 0.0029070 k( 215) = ( 0.3766234 0.3766234 0.3766234), wk = 0.0029070 k( 216) = ( 0.3831169 0.3831169 0.3831169), wk = 0.0029070 k( 217) = ( 0.3896104 0.3896104 0.3896104), wk = 0.0029070 k( 218) = ( 0.3961039 0.3961039 0.3961039), wk = 0.0029070 k( 219) = ( 0.4025974 0.4025974 0.4025974), wk = 0.0029070 k( 220) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029070 k( 221) = ( 0.4155844 0.4155844 0.4155844), wk = 0.0029070 k( 222) = ( 0.4220779 0.4220779 0.4220779), wk = 0.0029070 k( 223) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0029070 k( 224) = ( 0.4350649 0.4350649 0.4350649), wk = 0.0029070 k( 225) = ( 0.4415584 0.4415584 0.4415584), wk = 0.0029070 k( 226) = ( 0.4480519 0.4480519 0.4480519), wk = 0.0029070 k( 227) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0029070 k( 228) = ( 0.4610390 0.4610390 0.4610390), wk = 0.0029070 k( 229) = ( 0.4675325 0.4675325 0.4675325), wk = 0.0029070 k( 230) = ( 0.4740260 0.4740260 0.4740260), wk = 0.0029070 k( 231) = ( 0.4805195 0.4805195 0.4805195), wk = 0.0029070 k( 232) = ( 0.4870130 0.4870130 0.4870130), wk = 0.0029070 k( 233) = ( 0.4935065 0.4935065 0.4935065), wk = 0.0029070 k( 234) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 235) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 236) = ( 0.4920635 0.5000000 0.4920635), wk = 0.0029070 k( 237) = ( 0.4841270 0.5000000 0.4841270), wk = 0.0029070 k( 238) = ( 0.4761905 0.5000000 0.4761905), wk = 0.0029070 k( 239) = ( 0.4682540 0.5000000 0.4682540), wk = 0.0029070 k( 240) = ( 0.4603175 0.5000000 0.4603175), wk = 0.0029070 k( 241) = ( 0.4523810 0.5000000 0.4523809), wk = 0.0029070 k( 242) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0029070 k( 243) = ( 0.4365079 0.5000000 0.4365079), wk = 0.0029070 k( 244) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0029070 k( 245) = ( 0.4206349 0.5000000 0.4206349), wk = 0.0029070 k( 246) = ( 0.4126984 0.5000000 0.4126984), wk = 0.0029070 k( 247) = ( 0.4047619 0.5000000 0.4047619), wk = 0.0029070 k( 248) = ( 0.3968254 0.5000000 0.3968254), wk = 0.0029070 k( 249) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0029070 k( 250) = ( 0.3809524 0.5000000 0.3809524), wk = 0.0029070 k( 251) = ( 0.3730159 0.5000000 0.3730159), wk = 0.0029070 k( 252) = ( 0.3650794 0.5000000 0.3650794), wk = 0.0029070 k( 253) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0029070 k( 254) = ( 0.3492063 0.5000000 0.3492063), wk = 0.0029070 k( 255) = ( 0.3412698 0.5000000 0.3412698), wk = 0.0029070 k( 256) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0029070 k( 257) = ( 0.3253968 0.5000000 0.3253968), wk = 0.0029070 k( 258) = ( 0.3174603 0.5000000 0.3174603), wk = 0.0029070 k( 259) = ( 0.3095238 0.5000000 0.3095238), wk = 0.0029070 k( 260) = ( 0.3015873 0.5000000 0.3015873), wk = 0.0029070 k( 261) = ( 0.2936508 0.5000000 0.2936508), wk = 0.0029070 k( 262) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0029070 k( 263) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0029070 k( 264) = ( 0.2698413 0.5000000 0.2698413), wk = 0.0029070 k( 265) = ( 0.2619048 0.5000000 0.2619048), wk = 0.0029070 k( 266) = ( 0.2539683 0.5000000 0.2539682), wk = 0.0029070 k( 267) = ( 0.2460317 0.5000000 0.2460317), wk = 0.0029070 k( 268) = ( 0.2380952 0.5000000 0.2380952), wk = 0.0029070 k( 269) = ( 0.2301587 0.5000000 0.2301587), wk = 0.0029070 k( 270) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0029070 k( 271) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0029070 k( 272) = ( 0.2063492 0.5000000 0.2063492), wk = 0.0029070 k( 273) = ( 0.1984127 0.5000000 0.1984127), wk = 0.0029070 k( 274) = ( 0.1904762 0.5000000 0.1904762), wk = 0.0029070 k( 275) = ( 0.1825397 0.5000000 0.1825397), wk = 0.0029070 k( 276) = ( 0.1746032 0.5000000 0.1746032), wk = 0.0029070 k( 277) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0029070 k( 278) = ( 0.1587302 0.5000000 0.1587302), wk = 0.0029070 k( 279) = ( 0.1507937 0.5000000 0.1507936), wk = 0.0029070 k( 280) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0029070 k( 281) = ( 0.1349206 0.5000000 0.1349206), wk = 0.0029070 k( 282) = ( 0.1269841 0.5000000 0.1269841), wk = 0.0029070 k( 283) = ( 0.1190476 0.5000000 0.1190476), wk = 0.0029070 k( 284) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0029070 k( 285) = ( 0.1031746 0.5000000 0.1031746), wk = 0.0029070 k( 286) = ( 0.0952381 0.5000000 0.0952381), wk = 0.0029070 k( 287) = ( 0.0873016 0.5000000 0.0873016), wk = 0.0029070 k( 288) = ( 0.0793651 0.5000000 0.0793651), wk = 0.0029070 k( 289) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0029070 k( 290) = ( 0.0634921 0.5000000 0.0634921), wk = 0.0029070 k( 291) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0029070 k( 292) = ( 0.0476191 0.5000000 0.0476190), wk = 0.0029070 k( 293) = ( 0.0396825 0.5000000 0.0396825), wk = 0.0029070 k( 294) = ( 0.0317460 0.5000000 0.0317460), wk = 0.0029070 k( 295) = ( 0.0238095 0.5000000 0.0238095), wk = 0.0029070 k( 296) = ( 0.0158730 0.5000000 0.0158730), wk = 0.0029070 k( 297) = ( 0.0079365 0.5000000 0.0079365), wk = 0.0029070 k( 298) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0029070 k( 299) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0029070 k( 300) = ( 0.5000000 0.5000000 0.0111111), wk = 0.0029070 k( 301) = ( 0.5000000 0.5000000 0.0222222), wk = 0.0029070 k( 302) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0029070 k( 303) = ( 0.5000000 0.5000000 0.0444444), wk = 0.0029070 k( 304) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0029070 k( 305) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0029070 k( 306) = ( 0.5000000 0.5000000 0.0777778), wk = 0.0029070 k( 307) = ( 0.5000000 0.5000000 0.0888889), wk = 0.0029070 k( 308) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0029070 k( 309) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0029070 k( 310) = ( 0.5000000 0.5000000 0.1222222), wk = 0.0029070 k( 311) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0029070 k( 312) = ( 0.5000000 0.5000000 0.1444444), wk = 0.0029070 k( 313) = ( 0.5000000 0.5000000 0.1555556), wk = 0.0029070 k( 314) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0029070 k( 315) = ( 0.5000000 0.5000000 0.1777778), wk = 0.0029070 k( 316) = ( 0.5000000 0.5000000 0.1888889), wk = 0.0029070 k( 317) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0029070 k( 318) = ( 0.5000000 0.5000000 0.2111111), wk = 0.0029070 k( 319) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0029070 k( 320) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0029070 k( 321) = ( 0.5000000 0.5000000 0.2444444), wk = 0.0029070 k( 322) = ( 0.5000000 0.5000000 0.2555556), wk = 0.0029070 k( 323) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0029070 k( 324) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0029070 k( 325) = ( 0.5000000 0.5000000 0.2888889), wk = 0.0029070 k( 326) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0029070 k( 327) = ( 0.5000000 0.5000000 0.3111111), wk = 0.0029070 k( 328) = ( 0.5000000 0.5000000 0.3222222), wk = 0.0029070 k( 329) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0029070 k( 330) = ( 0.5000000 0.5000000 0.3444444), wk = 0.0029070 k( 331) = ( 0.5000000 0.5000000 0.3555556), wk = 0.0029070 k( 332) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0029070 k( 333) = ( 0.5000000 0.5000000 0.3777778), wk = 0.0029070 k( 334) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0029070 k( 335) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0029070 k( 336) = ( 0.5000000 0.5000000 0.4111111), wk = 0.0029070 k( 337) = ( 0.5000000 0.5000000 0.4222222), wk = 0.0029070 k( 338) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0029070 k( 339) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0029070 k( 340) = ( 0.5000000 0.5000000 0.4555556), wk = 0.0029070 k( 341) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0029070 k( 342) = ( 0.5000000 0.5000000 0.4777778), wk = 0.0029070 k( 343) = ( 0.5000000 0.5000000 0.4888889), wk = 0.0029070 k( 344) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 2) = ( 0.0000000 0.0111111 0.0000000), wk = 0.0029070 k( 3) = ( 0.0000000 0.0222222 0.0000000), wk = 0.0029070 k( 4) = ( 0.0000000 0.0333333 0.0000000), wk = 0.0029070 k( 5) = ( 0.0000000 0.0444444 0.0000000), wk = 0.0029070 k( 6) = ( 0.0000000 0.0555556 0.0000000), wk = 0.0029070 k( 7) = ( 0.0000000 0.0666667 0.0000000), wk = 0.0029070 k( 8) = ( 0.0000000 0.0777778 0.0000000), wk = 0.0029070 k( 9) = ( 0.0000000 0.0888889 0.0000000), wk = 0.0029070 k( 10) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0029070 k( 11) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0029070 k( 12) = ( 0.0000000 0.1222222 0.0000000), wk = 0.0029070 k( 13) = ( 0.0000000 0.1333333 0.0000000), wk = 0.0029070 k( 14) = ( 0.0000000 0.1444444 0.0000000), wk = 0.0029070 k( 15) = ( 0.0000000 0.1555556 0.0000000), wk = 0.0029070 k( 16) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0029070 k( 17) = ( 0.0000000 0.1777778 0.0000000), wk = 0.0029070 k( 18) = ( 0.0000000 0.1888889 0.0000000), wk = 0.0029070 k( 19) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0029070 k( 20) = ( 0.0000000 0.2111111 0.0000000), wk = 0.0029070 k( 21) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0029070 k( 22) = ( 0.0000000 0.2333333 0.0000000), wk = 0.0029070 k( 23) = ( 0.0000000 0.2444444 0.0000000), wk = 0.0029070 k( 24) = ( 0.0000000 0.2555556 0.0000000), wk = 0.0029070 k( 25) = ( 0.0000000 0.2666667 0.0000000), wk = 0.0029070 k( 26) = ( 0.0000000 0.2777778 0.0000000), wk = 0.0029070 k( 27) = ( 0.0000000 0.2888889 0.0000000), wk = 0.0029070 k( 28) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0029070 k( 29) = ( 0.0000000 0.3111111 0.0000000), wk = 0.0029070 k( 30) = ( 0.0000000 0.3222222 0.0000000), wk = 0.0029070 k( 31) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0029070 k( 32) = ( 0.0000000 0.3444444 0.0000000), wk = 0.0029070 k( 33) = ( 0.0000000 0.3555556 0.0000000), wk = 0.0029070 k( 34) = ( 0.0000000 0.3666667 0.0000000), wk = 0.0029070 k( 35) = ( 0.0000000 0.3777778 0.0000000), wk = 0.0029070 k( 36) = ( 0.0000000 0.3888889 0.0000000), wk = 0.0029070 k( 37) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0029070 k( 38) = ( 0.0000000 0.4111111 0.0000000), wk = 0.0029070 k( 39) = ( 0.0000000 0.4222222 0.0000000), wk = 0.0029070 k( 40) = ( 0.0000000 0.4333333 0.0000000), wk = 0.0029070 k( 41) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0029070 k( 42) = ( 0.0000000 0.4555556 0.0000000), wk = 0.0029070 k( 43) = ( 0.0000000 0.4666667 0.0000000), wk = 0.0029070 k( 44) = ( 0.0000000 0.4777778 0.0000000), wk = 0.0029070 k( 45) = ( 0.0000000 0.4888889 0.0000000), wk = 0.0029070 k( 46) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029070 k( 47) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029070 k( 48) = ( 0.0111111 0.5000000 0.0000000), wk = 0.0029070 k( 49) = ( 0.0222222 0.5000000 0.0000000), wk = 0.0029070 k( 50) = ( 0.0333333 0.5000000 0.0000000), wk = 0.0029070 k( 51) = ( 0.0444444 0.5000000 0.0000000), wk = 0.0029070 k( 52) = ( 0.0555556 0.5000000 0.0000000), wk = 0.0029070 k( 53) = ( 0.0666667 0.5000000 0.0000000), wk = 0.0029070 k( 54) = ( 0.0777778 0.5000000 0.0000000), wk = 0.0029070 k( 55) = ( 0.0888889 0.5000000 0.0000000), wk = 0.0029070 k( 56) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0029070 k( 57) = ( 0.1111111 0.5000000 0.0000000), wk = 0.0029070 k( 58) = ( 0.1222222 0.5000000 0.0000000), wk = 0.0029070 k( 59) = ( 0.1333333 0.5000000 0.0000000), wk = 0.0029070 k( 60) = ( 0.1444444 0.5000000 0.0000000), wk = 0.0029070 k( 61) = ( 0.1555556 0.5000000 0.0000000), wk = 0.0029070 k( 62) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0029070 k( 63) = ( 0.1777778 0.5000000 0.0000000), wk = 0.0029070 k( 64) = ( 0.1888889 0.5000000 0.0000000), wk = 0.0029070 k( 65) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0029070 k( 66) = ( 0.2111111 0.5000000 0.0000000), wk = 0.0029070 k( 67) = ( 0.2222222 0.5000000 0.0000000), wk = 0.0029070 k( 68) = ( 0.2333333 0.5000000 0.0000000), wk = 0.0029070 k( 69) = ( 0.2444444 0.5000000 0.0000000), wk = 0.0029070 k( 70) = ( 0.2555556 0.5000000 0.0000000), wk = 0.0029070 k( 71) = ( 0.2666667 0.5000000 0.0000000), wk = 0.0029070 k( 72) = ( 0.2777778 0.5000000 0.0000000), wk = 0.0029070 k( 73) = ( 0.2888889 0.5000000 -0.0000000), wk = 0.0029070 k( 74) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0029070 k( 75) = ( 0.3111111 0.5000000 0.0000000), wk = 0.0029070 k( 76) = ( 0.3222222 0.5000000 0.0000000), wk = 0.0029070 k( 77) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0029070 k( 78) = ( 0.3444444 0.5000000 0.0000000), wk = 0.0029070 k( 79) = ( 0.3555556 0.5000000 0.0000000), wk = 0.0029070 k( 80) = ( 0.3666667 0.5000000 0.0000000), wk = 0.0029070 k( 81) = ( 0.3777778 0.5000000 0.0000000), wk = 0.0029070 k( 82) = ( 0.3888889 0.5000000 0.0000000), wk = 0.0029070 k( 83) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0029070 k( 84) = ( 0.4111111 0.5000000 0.0000000), wk = 0.0029070 k( 85) = ( 0.4222222 0.5000000 0.0000000), wk = 0.0029070 k( 86) = ( 0.4333333 0.5000000 -0.0000000), wk = 0.0029070 k( 87) = ( 0.4444444 0.5000000 0.0000000), wk = 0.0029070 k( 88) = ( 0.4555556 0.5000000 0.0000000), wk = 0.0029070 k( 89) = ( 0.4666667 0.5000000 0.0000000), wk = 0.0029070 k( 90) = ( 0.4777778 0.5000000 0.0000000), wk = 0.0029070 k( 91) = ( 0.4888889 0.5000000 0.0000000), wk = 0.0029070 k( 92) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029070 k( 93) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029070 k( 94) = ( 0.4920635 0.4920635 0.0000000), wk = 0.0029070 k( 95) = ( 0.4841270 0.4841270 0.0000000), wk = 0.0029070 k( 96) = ( 0.4761905 0.4761905 0.0000000), wk = 0.0029070 k( 97) = ( 0.4682540 0.4682540 0.0000000), wk = 0.0029070 k( 98) = ( 0.4603175 0.4603175 0.0000000), wk = 0.0029070 k( 99) = ( 0.4523810 0.4523810 0.0000000), wk = 0.0029070 k( 100) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0029070 k( 101) = ( 0.4365079 0.4365079 0.0000000), wk = 0.0029070 k( 102) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0029070 k( 103) = ( 0.4206349 0.4206349 0.0000000), wk = 0.0029070 k( 104) = ( 0.4126984 0.4126984 0.0000000), wk = 0.0029070 k( 105) = ( 0.4047619 0.4047619 0.0000000), wk = 0.0029070 k( 106) = ( 0.3968254 0.3968254 0.0000000), wk = 0.0029070 k( 107) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0029070 k( 108) = ( 0.3809524 0.3809524 0.0000000), wk = 0.0029070 k( 109) = ( 0.3730159 0.3730159 0.0000000), wk = 0.0029070 k( 110) = ( 0.3650794 0.3650794 0.0000000), wk = 0.0029070 k( 111) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0029070 k( 112) = ( 0.3492063 0.3492063 0.0000000), wk = 0.0029070 k( 113) = ( 0.3412698 0.3412698 0.0000000), wk = 0.0029070 k( 114) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0029070 k( 115) = ( 0.3253968 0.3253968 0.0000000), wk = 0.0029070 k( 116) = ( 0.3174603 0.3174603 0.0000000), wk = 0.0029070 k( 117) = ( 0.3095238 0.3095238 0.0000000), wk = 0.0029070 k( 118) = ( 0.3015873 0.3015873 0.0000000), wk = 0.0029070 k( 119) = ( 0.2936508 0.2936508 0.0000000), wk = 0.0029070 k( 120) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0029070 k( 121) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0029070 k( 122) = ( 0.2698413 0.2698413 0.0000000), wk = 0.0029070 k( 123) = ( 0.2619048 0.2619048 0.0000000), wk = 0.0029070 k( 124) = ( 0.2539683 0.2539683 0.0000000), wk = 0.0029070 k( 125) = ( 0.2460317 0.2460317 0.0000000), wk = 0.0029070 k( 126) = ( 0.2380952 0.2380952 0.0000000), wk = 0.0029070 k( 127) = ( 0.2301587 0.2301587 0.0000000), wk = 0.0029070 k( 128) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0029070 k( 129) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0029070 k( 130) = ( 0.2063492 0.2063492 0.0000000), wk = 0.0029070 k( 131) = ( 0.1984127 0.1984127 0.0000000), wk = 0.0029070 k( 132) = ( 0.1904762 0.1904762 0.0000000), wk = 0.0029070 k( 133) = ( 0.1825397 0.1825397 0.0000000), wk = 0.0029070 k( 134) = ( 0.1746032 0.1746032 0.0000000), wk = 0.0029070 k( 135) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0029070 k( 136) = ( 0.1587302 0.1587302 0.0000000), wk = 0.0029070 k( 137) = ( 0.1507937 0.1507937 0.0000000), wk = 0.0029070 k( 138) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0029070 k( 139) = ( 0.1349206 0.1349206 0.0000000), wk = 0.0029070 k( 140) = ( 0.1269841 0.1269841 0.0000000), wk = 0.0029070 k( 141) = ( 0.1190476 0.1190476 0.0000000), wk = 0.0029070 k( 142) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0029070 k( 143) = ( 0.1031746 0.1031746 0.0000000), wk = 0.0029070 k( 144) = ( 0.0952381 0.0952381 0.0000000), wk = 0.0029070 k( 145) = ( 0.0873016 0.0873016 0.0000000), wk = 0.0029070 k( 146) = ( 0.0793651 0.0793651 0.0000000), wk = 0.0029070 k( 147) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0029070 k( 148) = ( 0.0634921 0.0634921 0.0000000), wk = 0.0029070 k( 149) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0029070 k( 150) = ( 0.0476191 0.0476191 0.0000000), wk = 0.0029070 k( 151) = ( 0.0396825 0.0396825 0.0000000), wk = 0.0029070 k( 152) = ( 0.0317460 0.0317460 0.0000000), wk = 0.0029070 k( 153) = ( 0.0238095 0.0238095 0.0000000), wk = 0.0029070 k( 154) = ( 0.0158730 0.0158730 0.0000000), wk = 0.0029070 k( 155) = ( 0.0079365 0.0079365 0.0000000), wk = 0.0029070 k( 156) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 157) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029070 k( 158) = ( 0.0064935 0.0064935 0.0064935), wk = 0.0029070 k( 159) = ( 0.0129870 0.0129870 0.0129870), wk = 0.0029070 k( 160) = ( 0.0194805 0.0194805 0.0194805), wk = 0.0029070 k( 161) = ( 0.0259740 0.0259740 0.0259740), wk = 0.0029070 k( 162) = ( 0.0324675 0.0324675 0.0324675), wk = 0.0029070 k( 163) = ( 0.0389610 0.0389610 0.0389610), wk = 0.0029070 k( 164) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0029070 k( 165) = ( 0.0519481 0.0519481 0.0519481), wk = 0.0029070 k( 166) = ( 0.0584416 0.0584416 0.0584416), wk = 0.0029070 k( 167) = ( 0.0649351 0.0649351 0.0649351), wk = 0.0029070 k( 168) = ( 0.0714286 0.0714286 0.0714286), wk = 0.0029070 k( 169) = ( 0.0779221 0.0779221 0.0779221), wk = 0.0029070 k( 170) = ( 0.0844156 0.0844156 0.0844156), wk = 0.0029070 k( 171) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0029070 k( 172) = ( 0.0974026 0.0974026 0.0974026), wk = 0.0029070 k( 173) = ( 0.1038961 0.1038961 0.1038961), wk = 0.0029070 k( 174) = ( 0.1103896 0.1103896 0.1103896), wk = 0.0029070 k( 175) = ( 0.1168831 0.1168831 0.1168831), wk = 0.0029070 k( 176) = ( 0.1233766 0.1233766 0.1233766), wk = 0.0029070 k( 177) = ( 0.1298701 0.1298701 0.1298701), wk = 0.0029070 k( 178) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0029070 k( 179) = ( 0.1428571 0.1428571 0.1428571), wk = 0.0029070 k( 180) = ( 0.1493507 0.1493507 0.1493507), wk = 0.0029070 k( 181) = ( 0.1558442 0.1558442 0.1558442), wk = 0.0029070 k( 182) = ( 0.1623377 0.1623377 0.1623377), wk = 0.0029070 k( 183) = ( 0.1688312 0.1688312 0.1688312), wk = 0.0029070 k( 184) = ( 0.1753247 0.1753247 0.1753247), wk = 0.0029070 k( 185) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0029070 k( 186) = ( 0.1883117 0.1883117 0.1883117), wk = 0.0029070 k( 187) = ( 0.1948052 0.1948052 0.1948052), wk = 0.0029070 k( 188) = ( 0.2012987 0.2012987 0.2012987), wk = 0.0029070 k( 189) = ( 0.2077922 0.2077922 0.2077922), wk = 0.0029070 k( 190) = ( 0.2142857 0.2142857 0.2142857), wk = 0.0029070 k( 191) = ( 0.2207792 0.2207792 0.2207792), wk = 0.0029070 k( 192) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0029070 k( 193) = ( 0.2337662 0.2337662 0.2337662), wk = 0.0029070 k( 194) = ( 0.2402597 0.2402597 0.2402597), wk = 0.0029070 k( 195) = ( 0.2467533 0.2467533 0.2467533), wk = 0.0029070 k( 196) = ( 0.2532468 0.2532468 0.2532468), wk = 0.0029070 k( 197) = ( 0.2597403 0.2597403 0.2597403), wk = 0.0029070 k( 198) = ( 0.2662338 0.2662338 0.2662338), wk = 0.0029070 k( 199) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0029070 k( 200) = ( 0.2792208 0.2792208 0.2792208), wk = 0.0029070 k( 201) = ( 0.2857143 0.2857143 0.2857143), wk = 0.0029070 k( 202) = ( 0.2922078 0.2922078 0.2922078), wk = 0.0029070 k( 203) = ( 0.2987013 0.2987013 0.2987013), wk = 0.0029070 k( 204) = ( 0.3051948 0.3051948 0.3051948), wk = 0.0029070 k( 205) = ( 0.3116883 0.3116883 0.3116883), wk = 0.0029070 k( 206) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0029070 k( 207) = ( 0.3246753 0.3246753 0.3246753), wk = 0.0029070 k( 208) = ( 0.3311688 0.3311688 0.3311688), wk = 0.0029070 k( 209) = ( 0.3376623 0.3376623 0.3376623), wk = 0.0029070 k( 210) = ( 0.3441558 0.3441558 0.3441558), wk = 0.0029070 k( 211) = ( 0.3506494 0.3506494 0.3506494), wk = 0.0029070 k( 212) = ( 0.3571429 0.3571429 0.3571429), wk = 0.0029070 k( 213) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0029070 k( 214) = ( 0.3701299 0.3701299 0.3701299), wk = 0.0029070 k( 215) = ( 0.3766234 0.3766234 0.3766234), wk = 0.0029070 k( 216) = ( 0.3831169 0.3831169 0.3831169), wk = 0.0029070 k( 217) = ( 0.3896104 0.3896104 0.3896104), wk = 0.0029070 k( 218) = ( 0.3961039 0.3961039 0.3961039), wk = 0.0029070 k( 219) = ( 0.4025974 0.4025974 0.4025974), wk = 0.0029070 k( 220) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0029070 k( 221) = ( 0.4155844 0.4155844 0.4155844), wk = 0.0029070 k( 222) = ( 0.4220779 0.4220779 0.4220779), wk = 0.0029070 k( 223) = ( 0.4285714 0.4285714 0.4285714), wk = 0.0029070 k( 224) = ( 0.4350649 0.4350649 0.4350649), wk = 0.0029070 k( 225) = ( 0.4415584 0.4415584 0.4415584), wk = 0.0029070 k( 226) = ( 0.4480519 0.4480519 0.4480519), wk = 0.0029070 k( 227) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0029070 k( 228) = ( 0.4610390 0.4610390 0.4610390), wk = 0.0029070 k( 229) = ( 0.4675325 0.4675325 0.4675325), wk = 0.0029070 k( 230) = ( 0.4740260 0.4740260 0.4740260), wk = 0.0029070 k( 231) = ( 0.4805195 0.4805195 0.4805195), wk = 0.0029070 k( 232) = ( 0.4870130 0.4870130 0.4870130), wk = 0.0029070 k( 233) = ( 0.4935065 0.4935065 0.4935065), wk = 0.0029070 k( 234) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 235) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 k( 236) = ( 0.4920635 0.5000000 0.4920635), wk = 0.0029070 k( 237) = ( 0.4841270 0.5000000 0.4841270), wk = 0.0029070 k( 238) = ( 0.4761905 0.5000000 0.4761905), wk = 0.0029070 k( 239) = ( 0.4682540 0.5000000 0.4682540), wk = 0.0029070 k( 240) = ( 0.4603175 0.5000000 0.4603175), wk = 0.0029070 k( 241) = ( 0.4523810 0.5000000 0.4523810), wk = 0.0029070 k( 242) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0029070 k( 243) = ( 0.4365079 0.5000000 0.4365079), wk = 0.0029070 k( 244) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0029070 k( 245) = ( 0.4206349 0.5000000 0.4206349), wk = 0.0029070 k( 246) = ( 0.4126984 0.5000000 0.4126984), wk = 0.0029070 k( 247) = ( 0.4047619 0.5000000 0.4047619), wk = 0.0029070 k( 248) = ( 0.3968254 0.5000000 0.3968254), wk = 0.0029070 k( 249) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0029070 k( 250) = ( 0.3809524 0.5000000 0.3809524), wk = 0.0029070 k( 251) = ( 0.3730159 0.5000000 0.3730159), wk = 0.0029070 k( 252) = ( 0.3650794 0.5000000 0.3650794), wk = 0.0029070 k( 253) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0029070 k( 254) = ( 0.3492063 0.5000000 0.3492063), wk = 0.0029070 k( 255) = ( 0.3412698 0.5000000 0.3412698), wk = 0.0029070 k( 256) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0029070 k( 257) = ( 0.3253968 0.5000000 0.3253968), wk = 0.0029070 k( 258) = ( 0.3174603 0.5000000 0.3174603), wk = 0.0029070 k( 259) = ( 0.3095238 0.5000000 0.3095238), wk = 0.0029070 k( 260) = ( 0.3015873 0.5000000 0.3015873), wk = 0.0029070 k( 261) = ( 0.2936508 0.5000000 0.2936508), wk = 0.0029070 k( 262) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0029070 k( 263) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0029070 k( 264) = ( 0.2698413 0.5000000 0.2698413), wk = 0.0029070 k( 265) = ( 0.2619048 0.5000000 0.2619048), wk = 0.0029070 k( 266) = ( 0.2539683 0.5000000 0.2539683), wk = 0.0029070 k( 267) = ( 0.2460317 0.5000000 0.2460317), wk = 0.0029070 k( 268) = ( 0.2380952 0.5000000 0.2380952), wk = 0.0029070 k( 269) = ( 0.2301587 0.5000000 0.2301587), wk = 0.0029070 k( 270) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0029070 k( 271) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0029070 k( 272) = ( 0.2063492 0.5000000 0.2063492), wk = 0.0029070 k( 273) = ( 0.1984127 0.5000000 0.1984127), wk = 0.0029070 k( 274) = ( 0.1904762 0.5000000 0.1904762), wk = 0.0029070 k( 275) = ( 0.1825397 0.5000000 0.1825397), wk = 0.0029070 k( 276) = ( 0.1746032 0.5000000 0.1746032), wk = 0.0029070 k( 277) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0029070 k( 278) = ( 0.1587302 0.5000000 0.1587302), wk = 0.0029070 k( 279) = ( 0.1507937 0.5000000 0.1507937), wk = 0.0029070 k( 280) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0029070 k( 281) = ( 0.1349206 0.5000000 0.1349206), wk = 0.0029070 k( 282) = ( 0.1269841 0.5000000 0.1269841), wk = 0.0029070 k( 283) = ( 0.1190476 0.5000000 0.1190476), wk = 0.0029070 k( 284) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0029070 k( 285) = ( 0.1031746 0.5000000 0.1031746), wk = 0.0029070 k( 286) = ( 0.0952381 0.5000000 0.0952381), wk = 0.0029070 k( 287) = ( 0.0873016 0.5000000 0.0873016), wk = 0.0029070 k( 288) = ( 0.0793651 0.5000000 0.0793651), wk = 0.0029070 k( 289) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0029070 k( 290) = ( 0.0634921 0.5000000 0.0634921), wk = 0.0029070 k( 291) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0029070 k( 292) = ( 0.0476191 0.5000000 0.0476191), wk = 0.0029070 k( 293) = ( 0.0396825 0.5000000 0.0396825), wk = 0.0029070 k( 294) = ( 0.0317460 0.5000000 0.0317460), wk = 0.0029070 k( 295) = ( 0.0238095 0.5000000 0.0238095), wk = 0.0029070 k( 296) = ( 0.0158730 0.5000000 0.0158730), wk = 0.0029070 k( 297) = ( 0.0079365 0.5000000 0.0079365), wk = 0.0029070 k( 298) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0029070 k( 299) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0029070 k( 300) = ( 0.5000000 0.5000000 0.0111111), wk = 0.0029070 k( 301) = ( 0.5000000 0.5000000 0.0222222), wk = 0.0029070 k( 302) = ( 0.5000000 0.5000000 0.0333333), wk = 0.0029070 k( 303) = ( 0.5000000 0.5000000 0.0444444), wk = 0.0029070 k( 304) = ( 0.5000000 0.5000000 0.0555556), wk = 0.0029070 k( 305) = ( 0.5000000 0.5000000 0.0666667), wk = 0.0029070 k( 306) = ( 0.5000000 0.5000000 0.0777778), wk = 0.0029070 k( 307) = ( 0.5000000 0.5000000 0.0888889), wk = 0.0029070 k( 308) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0029070 k( 309) = ( 0.5000000 0.5000000 0.1111111), wk = 0.0029070 k( 310) = ( 0.5000000 0.5000000 0.1222222), wk = 0.0029070 k( 311) = ( 0.5000000 0.5000000 0.1333333), wk = 0.0029070 k( 312) = ( 0.5000000 0.5000000 0.1444444), wk = 0.0029070 k( 313) = ( 0.5000000 0.5000000 0.1555556), wk = 0.0029070 k( 314) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0029070 k( 315) = ( 0.5000000 0.5000000 0.1777778), wk = 0.0029070 k( 316) = ( 0.5000000 0.5000000 0.1888889), wk = 0.0029070 k( 317) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0029070 k( 318) = ( 0.5000000 0.5000000 0.2111111), wk = 0.0029070 k( 319) = ( 0.5000000 0.5000000 0.2222222), wk = 0.0029070 k( 320) = ( 0.5000000 0.5000000 0.2333333), wk = 0.0029070 k( 321) = ( 0.5000000 0.5000000 0.2444444), wk = 0.0029070 k( 322) = ( 0.5000000 0.5000000 0.2555556), wk = 0.0029070 k( 323) = ( 0.5000000 0.5000000 0.2666667), wk = 0.0029070 k( 324) = ( 0.5000000 0.5000000 0.2777778), wk = 0.0029070 k( 325) = ( 0.5000000 0.5000000 0.2888889), wk = 0.0029070 k( 326) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0029070 k( 327) = ( 0.5000000 0.5000000 0.3111111), wk = 0.0029070 k( 328) = ( 0.5000000 0.5000000 0.3222222), wk = 0.0029070 k( 329) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0029070 k( 330) = ( 0.5000000 0.5000000 0.3444444), wk = 0.0029070 k( 331) = ( 0.5000000 0.5000000 0.3555556), wk = 0.0029070 k( 332) = ( 0.5000000 0.5000000 0.3666667), wk = 0.0029070 k( 333) = ( 0.5000000 0.5000000 0.3777778), wk = 0.0029070 k( 334) = ( 0.5000000 0.5000000 0.3888889), wk = 0.0029070 k( 335) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0029070 k( 336) = ( 0.5000000 0.5000000 0.4111111), wk = 0.0029070 k( 337) = ( 0.5000000 0.5000000 0.4222222), wk = 0.0029070 k( 338) = ( 0.5000000 0.5000000 0.4333333), wk = 0.0029070 k( 339) = ( 0.5000000 0.5000000 0.4444444), wk = 0.0029070 k( 340) = ( 0.5000000 0.5000000 0.4555556), wk = 0.0029070 k( 341) = ( 0.5000000 0.5000000 0.4666667), wk = 0.0029070 k( 342) = ( 0.5000000 0.5000000 0.4777778), wk = 0.0029070 k( 343) = ( 0.5000000 0.5000000 0.4888889), wk = 0.0029070 k( 344) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0029070 Dense grid: 15895 G-vectors FFT dimensions: ( 32, 32, 32) Smooth grid: 13301 G-vectors FFT dimensions: ( 30, 30, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 96, 28) NL pseudopotentials 0.05 Mb ( 48, 68) Each V/rho on FFT grid 0.02 Mb ( 1024) Each G-vector array 0.00 Mb ( 443) G-vector shells 0.00 Mb ( 137) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 96, 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 : ./TePb.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 2.0 secs Computing kpt #: 2 total cpu time spent up to now is 2.1 secs Computing kpt #: 3 total cpu time spent up to now is 2.2 secs Computing kpt #: 4 total cpu time spent up to now is 2.3 secs Computing kpt #: 5 total cpu time spent up to now is 2.4 secs Computing kpt #: 6 total cpu time spent up to now is 2.5 secs Computing kpt #: 7 total cpu time spent up to now is 2.5 secs Computing kpt #: 8 total cpu time spent up to now is 2.7 secs Computing kpt #: 9 total cpu time spent up to now is 2.8 secs Computing kpt #: 10 total cpu time spent up to now is 2.9 secs Computing kpt #: 11 total cpu time spent up to now is 3.0 secs Computing kpt #: 12 total cpu time spent up to now is 3.1 secs Computing kpt #: 13 total cpu time spent up to now is 3.2 secs Computing kpt #: 14 total cpu time spent up to now is 3.3 secs Computing kpt #: 15 total cpu time spent up to now is 3.4 secs Computing kpt #: 16 total cpu time spent up to now is 3.5 secs Computing kpt #: 17 total cpu time spent up to now is 3.6 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 4.3 secs Computing kpt #: 24 total cpu time spent up to now is 4.4 secs Computing kpt #: 25 total cpu time spent up to now is 4.5 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 4.9 secs Computing kpt #: 31 total cpu time spent up to now is 5.0 secs Computing kpt #: 32 total cpu time spent up to now is 5.1 secs Computing kpt #: 33 total cpu time spent up to now is 5.2 secs Computing kpt #: 34 total cpu time spent up to now is 5.3 secs Computing kpt #: 35 total cpu time spent up to now is 5.4 secs Computing kpt #: 36 total cpu time spent up to now is 5.5 secs Computing kpt #: 37 total cpu time spent up to now is 5.6 secs Computing kpt #: 38 total cpu time spent up to now is 5.7 secs Computing kpt #: 39 total cpu time spent up to now is 5.8 secs Computing kpt #: 40 total cpu time spent up to now is 5.9 secs Computing kpt #: 41 total cpu time spent up to now is 6.0 secs Computing kpt #: 42 total cpu time spent up to now is 6.1 secs Computing kpt #: 43 total cpu time spent up to now is 6.2 secs Computing kpt #: 44 total cpu time spent up to now is 6.3 secs Computing kpt #: 45 total cpu time spent up to now is 6.4 secs Computing kpt #: 46 total cpu time spent up to now is 6.5 secs Computing kpt #: 47 total cpu time spent up to now is 6.6 secs Computing kpt #: 48 total cpu time spent up to now is 6.7 secs Computing kpt #: 49 total cpu time spent up to now is 6.8 secs Computing kpt #: 50 total cpu time spent up to now is 6.9 secs Computing kpt #: 51 total cpu time spent up to now is 7.0 secs Computing kpt #: 52 total cpu time spent up to now is 7.1 secs Computing kpt #: 53 total cpu time spent up to now is 7.2 secs Computing kpt #: 54 total cpu time spent up to now is 7.3 secs Computing kpt #: 55 total cpu time spent up to now is 7.4 secs Computing kpt #: 56 total cpu time spent up to now is 7.5 secs Computing kpt #: 57 total cpu time spent up to now is 7.6 secs Computing kpt #: 58 total cpu time spent up to now is 7.7 secs Computing kpt #: 59 total cpu time spent up to now is 7.8 secs Computing kpt #: 60 total cpu time spent up to now is 7.9 secs Computing kpt #: 61 total cpu time spent up to now is 8.0 secs Computing kpt #: 62 total cpu time spent up to now is 8.1 secs Computing kpt #: 63 total cpu time spent up to now is 8.1 secs Computing kpt #: 64 total cpu time spent up to now is 8.2 secs Computing kpt #: 65 total cpu time spent up to now is 8.3 secs Computing kpt #: 66 total cpu time spent up to now is 8.4 secs Computing kpt #: 67 total cpu time spent up to now is 8.5 secs Computing kpt #: 68 total cpu time spent up to now is 8.6 secs Computing kpt #: 69 total cpu time spent up to now is 8.7 secs Computing kpt #: 70 total cpu time spent up to now is 8.8 secs Computing kpt #: 71 total cpu time spent up to now is 8.9 secs Computing kpt #: 72 total cpu time spent up to now is 9.0 secs Computing kpt #: 73 total cpu time spent up to now is 9.1 secs Computing kpt #: 74 total cpu time spent up to now is 9.2 secs Computing kpt #: 75 total cpu time spent up to now is 9.3 secs Computing kpt #: 76 total cpu time spent up to now is 9.4 secs Computing kpt #: 77 total cpu time spent up to now is 9.5 secs Computing kpt #: 78 total cpu time spent up to now is 9.6 secs Computing kpt #: 79 total cpu time spent up to now is 9.7 secs Computing kpt #: 80 total cpu time spent up to now is 9.8 secs Computing kpt #: 81 total cpu time spent up to now is 9.9 secs Computing kpt #: 82 total cpu time spent up to now is 10.0 secs Computing kpt #: 83 total cpu time spent up to now is 10.1 secs Computing kpt #: 84 total cpu time spent up to now is 10.2 secs Computing kpt #: 85 total cpu time spent up to now is 10.3 secs Computing kpt #: 86 total cpu time spent up to now is 10.4 secs Computing kpt #: 87 total cpu time spent up to now is 10.5 secs Computing kpt #: 88 total cpu time spent up to now is 10.6 secs Computing kpt #: 89 total cpu time spent up to now is 10.7 secs Computing kpt #: 90 total cpu time spent up to now is 10.8 secs Computing kpt #: 91 total cpu time spent up to now is 10.8 secs Computing kpt #: 92 total cpu time spent up to now is 10.9 secs Computing kpt #: 93 total cpu time spent up to now is 11.0 secs Computing kpt #: 94 total cpu time spent up to now is 11.1 secs Computing kpt #: 95 total cpu time spent up to now is 11.2 secs Computing kpt #: 96 total cpu time spent up to now is 11.3 secs Computing kpt #: 97 total cpu time spent up to now is 11.4 secs Computing kpt #: 98 total cpu time spent up to now is 11.5 secs Computing kpt #: 99 total cpu time spent up to now is 11.7 secs Computing kpt #: 100 total cpu time spent up to now is 11.8 secs Computing kpt #: 101 total cpu time spent up to now is 11.9 secs Computing kpt #: 102 total cpu time spent up to now is 12.0 secs Computing kpt #: 103 total cpu time spent up to now is 12.1 secs Computing kpt #: 104 total cpu time spent up to now is 12.2 secs Computing kpt #: 105 total cpu time spent up to now is 12.3 secs Computing kpt #: 106 total cpu time spent up to now is 12.4 secs Computing kpt #: 107 total cpu time spent up to now is 12.5 secs Computing kpt #: 108 total cpu time spent up to now is 12.6 secs Computing kpt #: 109 total cpu time spent up to now is 12.7 secs Computing kpt #: 110 total cpu time spent up to now is 12.9 secs Computing kpt #: 111 total cpu time spent up to now is 13.0 secs Computing kpt #: 112 total cpu time spent up to now is 13.1 secs Computing kpt #: 113 total cpu time spent up to now is 13.2 secs Computing kpt #: 114 total cpu time spent up to now is 13.3 secs Computing kpt #: 115 total cpu time spent up to now is 13.4 secs Computing kpt #: 116 total cpu time spent up to now is 13.5 secs Computing kpt #: 117 total cpu time spent up to now is 13.6 secs Computing kpt #: 118 total cpu time spent up to now is 13.7 secs Computing kpt #: 119 total cpu time spent up to now is 13.8 secs Computing kpt #: 120 total cpu time spent up to now is 13.9 secs Computing kpt #: 121 total cpu time spent up to now is 14.0 secs Computing kpt #: 122 total cpu time spent up to now is 14.1 secs Computing kpt #: 123 total cpu time spent up to now is 14.2 secs Computing kpt #: 124 total cpu time spent up to now is 14.3 secs Computing kpt #: 125 total cpu time spent up to now is 14.4 secs Computing kpt #: 126 total cpu time spent up to now is 14.5 secs Computing kpt #: 127 total cpu time spent up to now is 14.6 secs Computing kpt #: 128 total cpu time spent up to now is 14.7 secs Computing kpt #: 129 total cpu time spent up to now is 14.8 secs Computing kpt #: 130 total cpu time spent up to now is 14.9 secs Computing kpt #: 131 total cpu time spent up to now is 15.0 secs Computing kpt #: 132 total cpu time spent up to now is 15.1 secs Computing kpt #: 133 total cpu time spent up to now is 15.2 secs Computing kpt #: 134 total cpu time spent up to now is 15.3 secs Computing kpt #: 135 total cpu time spent up to now is 15.4 secs Computing kpt #: 136 total cpu time spent up to now is 15.6 secs Computing kpt #: 137 total cpu time spent up to now is 15.7 secs Computing kpt #: 138 total cpu time spent up to now is 15.8 secs Computing kpt #: 139 total cpu time spent up to now is 15.9 secs Computing kpt #: 140 total cpu time spent up to now is 16.0 secs Computing kpt #: 141 total cpu time spent up to now is 16.1 secs Computing kpt #: 142 total cpu time spent up to now is 16.2 secs Computing kpt #: 143 total cpu time spent up to now is 16.3 secs Computing kpt #: 144 total cpu time spent up to now is 16.4 secs Computing kpt #: 145 total cpu time spent up to now is 16.5 secs Computing kpt #: 146 total cpu time spent up to now is 16.6 secs Computing kpt #: 147 total cpu time spent up to now is 16.7 secs Computing kpt #: 148 total cpu time spent up to now is 16.8 secs Computing kpt #: 149 total cpu time spent up to now is 16.9 secs Computing kpt #: 150 total cpu time spent up to now is 17.0 secs Computing kpt #: 151 total cpu time spent up to now is 17.1 secs Computing kpt #: 152 total cpu time spent up to now is 17.2 secs Computing kpt #: 153 total cpu time spent up to now is 17.3 secs Computing kpt #: 154 total cpu time spent up to now is 17.3 secs Computing kpt #: 155 total cpu time spent up to now is 17.4 secs Computing kpt #: 156 total cpu time spent up to now is 17.5 secs Computing kpt #: 157 total cpu time spent up to now is 17.6 secs Computing kpt #: 158 total cpu time spent up to now is 17.7 secs Computing kpt #: 159 total cpu time spent up to now is 17.7 secs Computing kpt #: 160 total cpu time spent up to now is 17.8 secs Computing kpt #: 161 total cpu time spent up to now is 17.9 secs Computing kpt #: 162 total cpu time spent up to now is 18.0 secs Computing kpt #: 163 total cpu time spent up to now is 18.1 secs Computing kpt #: 164 total cpu time spent up to now is 18.2 secs Computing kpt #: 165 total cpu time spent up to now is 18.3 secs Computing kpt #: 166 total cpu time spent up to now is 18.3 secs Computing kpt #: 167 total cpu time spent up to now is 18.4 secs Computing kpt #: 168 total cpu time spent up to now is 18.5 secs Computing kpt #: 169 total cpu time spent up to now is 18.6 secs Computing kpt #: 170 total cpu time spent up to now is 18.7 secs Computing kpt #: 171 total cpu time spent up to now is 18.8 secs Computing kpt #: 172 total cpu time spent up to now is 18.9 secs Computing kpt #: 173 total cpu time spent up to now is 19.0 secs Computing kpt #: 174 total cpu time spent up to now is 19.1 secs Computing kpt #: 175 total cpu time spent up to now is 19.2 secs Computing kpt #: 176 total cpu time spent up to now is 19.3 secs Computing kpt #: 177 total cpu time spent up to now is 19.5 secs Computing kpt #: 178 total cpu time spent up to now is 19.6 secs Computing kpt #: 179 total cpu time spent up to now is 19.7 secs Computing kpt #: 180 total cpu time spent up to now is 19.8 secs Computing kpt #: 181 total cpu time spent up to now is 19.9 secs Computing kpt #: 182 total cpu time spent up to now is 20.1 secs Computing kpt #: 183 total cpu time spent up to now is 20.2 secs Computing kpt #: 184 total cpu time spent up to now is 20.3 secs Computing kpt #: 185 total cpu time spent up to now is 20.5 secs Computing kpt #: 186 total cpu time spent up to now is 20.6 secs Computing kpt #: 187 total cpu time spent up to now is 20.7 secs Computing kpt #: 188 total cpu time spent up to now is 20.9 secs Computing kpt #: 189 total cpu time spent up to now is 21.0 secs Computing kpt #: 190 total cpu time spent up to now is 21.2 secs Computing kpt #: 191 total cpu time spent up to now is 21.3 secs Computing kpt #: 192 total cpu time spent up to now is 21.5 secs Computing kpt #: 193 total cpu time spent up to now is 21.6 secs Computing kpt #: 194 total cpu time spent up to now is 21.8 secs Computing kpt #: 195 total cpu time spent up to now is 22.0 secs Computing kpt #: 196 total cpu time spent up to now is 22.1 secs Computing kpt #: 197 total cpu time spent up to now is 22.2 secs Computing kpt #: 198 total cpu time spent up to now is 22.3 secs Computing kpt #: 199 total cpu time spent up to now is 22.5 secs Computing kpt #: 200 total cpu time spent up to now is 22.6 secs Computing kpt #: 201 total cpu time spent up to now is 22.7 secs Computing kpt #: 202 total cpu time spent up to now is 22.8 secs Computing kpt #: 203 total cpu time spent up to now is 22.9 secs Computing kpt #: 204 total cpu time spent up to now is 23.0 secs Computing kpt #: 205 total cpu time spent up to now is 23.1 secs Computing kpt #: 206 total cpu time spent up to now is 23.2 secs Computing kpt #: 207 total cpu time spent up to now is 23.3 secs Computing kpt #: 208 total cpu time spent up to now is 23.4 secs Computing kpt #: 209 total cpu time spent up to now is 23.5 secs Computing kpt #: 210 total cpu time spent up to now is 23.6 secs Computing kpt #: 211 total cpu time spent up to now is 23.8 secs Computing kpt #: 212 total cpu time spent up to now is 23.9 secs Computing kpt #: 213 total cpu time spent up to now is 24.0 secs Computing kpt #: 214 total cpu time spent up to now is 24.1 secs Computing kpt #: 215 total cpu time spent up to now is 24.3 secs Computing kpt #: 216 total cpu time spent up to now is 24.4 secs Computing kpt #: 217 total cpu time spent up to now is 24.6 secs Computing kpt #: 218 total cpu time spent up to now is 24.7 secs Computing kpt #: 219 total cpu time spent up to now is 24.9 secs Computing kpt #: 220 total cpu time spent up to now is 25.0 secs Computing kpt #: 221 total cpu time spent up to now is 25.2 secs Computing kpt #: 222 total cpu time spent up to now is 25.4 secs Computing kpt #: 223 total cpu time spent up to now is 25.5 secs Computing kpt #: 224 total cpu time spent up to now is 25.7 secs Computing kpt #: 225 total cpu time spent up to now is 25.8 secs Computing kpt #: 226 total cpu time spent up to now is 26.0 secs Computing kpt #: 227 total cpu time spent up to now is 26.1 secs Computing kpt #: 228 total cpu time spent up to now is 26.2 secs Computing kpt #: 229 total cpu time spent up to now is 26.4 secs Computing kpt #: 230 total cpu time spent up to now is 26.5 secs Computing kpt #: 231 total cpu time spent up to now is 26.6 secs Computing kpt #: 232 total cpu time spent up to now is 26.8 secs Computing kpt #: 233 total cpu time spent up to now is 26.9 secs Computing kpt #: 234 total cpu time spent up to now is 27.0 secs Computing kpt #: 235 total cpu time spent up to now is 27.1 secs Computing kpt #: 236 total cpu time spent up to now is 27.2 secs Computing kpt #: 237 total cpu time spent up to now is 27.4 secs Computing kpt #: 238 total cpu time spent up to now is 27.5 secs Computing kpt #: 239 total cpu time spent up to now is 27.6 secs Computing kpt #: 240 total cpu time spent up to now is 27.8 secs Computing kpt #: 241 total cpu time spent up to now is 28.0 secs Computing kpt #: 242 total cpu time spent up to now is 28.1 secs Computing kpt #: 243 total cpu time spent up to now is 28.3 secs Computing kpt #: 244 total cpu time spent up to now is 28.5 secs Computing kpt #: 245 total cpu time spent up to now is 28.7 secs Computing kpt #: 246 total cpu time spent up to now is 28.9 secs Computing kpt #: 247 total cpu time spent up to now is 29.1 secs Computing kpt #: 248 total cpu time spent up to now is 29.3 secs Computing kpt #: 249 total cpu time spent up to now is 29.5 secs Computing kpt #: 250 total cpu time spent up to now is 29.6 secs Computing kpt #: 251 total cpu time spent up to now is 29.8 secs Computing kpt #: 252 total cpu time spent up to now is 30.0 secs Computing kpt #: 253 total cpu time spent up to now is 30.2 secs Computing kpt #: 254 total cpu time spent up to now is 30.4 secs Computing kpt #: 255 total cpu time spent up to now is 30.6 secs Computing kpt #: 256 total cpu time spent up to now is 30.8 secs Computing kpt #: 257 total cpu time spent up to now is 31.0 secs Computing kpt #: 258 total cpu time spent up to now is 31.2 secs Computing kpt #: 259 total cpu time spent up to now is 31.4 secs Computing kpt #: 260 total cpu time spent up to now is 31.6 secs Computing kpt #: 261 total cpu time spent up to now is 31.8 secs Computing kpt #: 262 total cpu time spent up to now is 32.0 secs Computing kpt #: 263 total cpu time spent up to now is 32.2 secs Computing kpt #: 264 total cpu time spent up to now is 32.3 secs Computing kpt #: 265 total cpu time spent up to now is 32.5 secs Computing kpt #: 266 total cpu time spent up to now is 32.7 secs Computing kpt #: 267 total cpu time spent up to now is 33.3 secs Computing kpt #: 268 total cpu time spent up to now is 33.4 secs Computing kpt #: 269 total cpu time spent up to now is 33.5 secs Computing kpt #: 270 total cpu time spent up to now is 33.7 secs Computing kpt #: 271 total cpu time spent up to now is 33.8 secs Computing kpt #: 272 total cpu time spent up to now is 33.9 secs Computing kpt #: 273 total cpu time spent up to now is 34.0 secs Computing kpt #: 274 total cpu time spent up to now is 34.1 secs Computing kpt #: 275 total cpu time spent up to now is 34.2 secs Computing kpt #: 276 total cpu time spent up to now is 34.3 secs Computing kpt #: 277 total cpu time spent up to now is 34.4 secs Computing kpt #: 278 total cpu time spent up to now is 34.5 secs Computing kpt #: 279 total cpu time spent up to now is 34.6 secs Computing kpt #: 280 total cpu time spent up to now is 34.7 secs Computing kpt #: 281 total cpu time spent up to now is 34.8 secs Computing kpt #: 282 total cpu time spent up to now is 34.9 secs Computing kpt #: 283 total cpu time spent up to now is 35.0 secs Computing kpt #: 284 total cpu time spent up to now is 35.1 secs Computing kpt #: 285 total cpu time spent up to now is 35.2 secs Computing kpt #: 286 total cpu time spent up to now is 35.3 secs Computing kpt #: 287 total cpu time spent up to now is 35.3 secs Computing kpt #: 288 total cpu time spent up to now is 35.4 secs Computing kpt #: 289 total cpu time spent up to now is 35.5 secs Computing kpt #: 290 total cpu time spent up to now is 35.6 secs Computing kpt #: 291 total cpu time spent up to now is 35.7 secs Computing kpt #: 292 total cpu time spent up to now is 35.8 secs Computing kpt #: 293 total cpu time spent up to now is 35.9 secs Computing kpt #: 294 total cpu time spent up to now is 36.0 secs Computing kpt #: 295 total cpu time spent up to now is 36.1 secs Computing kpt #: 296 total cpu time spent up to now is 36.2 secs Computing kpt #: 297 total cpu time spent up to now is 36.3 secs Computing kpt #: 298 total cpu time spent up to now is 36.4 secs Computing kpt #: 299 total cpu time spent up to now is 36.5 secs Computing kpt #: 300 total cpu time spent up to now is 36.6 secs Computing kpt #: 301 total cpu time spent up to now is 36.7 secs Computing kpt #: 302 total cpu time spent up to now is 36.8 secs Computing kpt #: 303 total cpu time spent up to now is 36.9 secs Computing kpt #: 304 total cpu time spent up to now is 37.0 secs Computing kpt #: 305 total cpu time spent up to now is 37.1 secs Computing kpt #: 306 total cpu time spent up to now is 37.2 secs Computing kpt #: 307 total cpu time spent up to now is 37.3 secs Computing kpt #: 308 total cpu time spent up to now is 37.4 secs Computing kpt #: 309 total cpu time spent up to now is 37.5 secs Computing kpt #: 310 total cpu time spent up to now is 37.6 secs Computing kpt #: 311 total cpu time spent up to now is 37.7 secs Computing kpt #: 312 total cpu time spent up to now is 37.8 secs Computing kpt #: 313 total cpu time spent up to now is 37.9 secs Computing kpt #: 314 total cpu time spent up to now is 38.0 secs Computing kpt #: 315 total cpu time spent up to now is 38.1 secs Computing kpt #: 316 total cpu time spent up to now is 38.2 secs Computing kpt #: 317 total cpu time spent up to now is 38.3 secs Computing kpt #: 318 total cpu time spent up to now is 38.4 secs Computing kpt #: 319 total cpu time spent up to now is 38.6 secs Computing kpt #: 320 total cpu time spent up to now is 38.7 secs Computing kpt #: 321 total cpu time spent up to now is 38.8 secs Computing kpt #: 322 total cpu time spent up to now is 38.9 secs Computing kpt #: 323 total cpu time spent up to now is 39.0 secs Computing kpt #: 324 total cpu time spent up to now is 39.1 secs Computing kpt #: 325 total cpu time spent up to now is 39.2 secs Computing kpt #: 326 total cpu time spent up to now is 39.3 secs Computing kpt #: 327 total cpu time spent up to now is 39.4 secs Computing kpt #: 328 total cpu time spent up to now is 39.5 secs Computing kpt #: 329 total cpu time spent up to now is 39.6 secs Computing kpt #: 330 total cpu time spent up to now is 39.7 secs Computing kpt #: 331 total cpu time spent up to now is 39.9 secs Computing kpt #: 332 total cpu time spent up to now is 40.0 secs Computing kpt #: 333 total cpu time spent up to now is 40.1 secs Computing kpt #: 334 total cpu time spent up to now is 40.2 secs Computing kpt #: 335 total cpu time spent up to now is 40.3 secs Computing kpt #: 336 total cpu time spent up to now is 40.5 secs Computing kpt #: 337 total cpu time spent up to now is 40.6 secs Computing kpt #: 338 total cpu time spent up to now is 40.7 secs Computing kpt #: 339 total cpu time spent up to now is 40.8 secs Computing kpt #: 340 total cpu time spent up to now is 41.0 secs Computing kpt #: 341 total cpu time spent up to now is 41.1 secs Computing kpt #: 342 total cpu time spent up to now is 41.2 secs Computing kpt #: 343 total cpu time spent up to now is 41.3 secs Computing kpt #: 344 total cpu time spent up to now is 41.5 secs ethr = 5.00E-08, avg # of iterations = 16.9 total cpu time spent up to now is 41.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -4.8313 -4.8313 -4.8313 -4.8313 -2.3485 -2.3485 -2.3485 -2.3485 -2.1803 -2.1803 -1.2860 -1.2860 8.2954 8.2954 10.3189 10.3189 11.5897 11.5897 11.5897 11.5897 17.1895 17.1895 17.1895 17.1895 19.5104 19.5104 22.5455 22.5455 k = 0.0000 0.0111-0.0000 ( 1723 PWs) bands (ev): -4.8314 -4.8314 -4.8313 -4.8313 -2.3485 -2.3485 -2.3484 -2.3484 -2.1804 -2.1804 -1.2845 -1.2845 8.2868 8.2868 10.3220 10.3220 11.5912 11.5912 11.5915 11.5915 17.1903 17.1903 17.1986 17.1986 19.5045 19.5045 22.5337 22.5338 k = 0.0000 0.0222-0.0000 ( 1715 PWs) bands (ev): -4.8314 -4.8314 -4.8312 -4.8312 -2.3485 -2.3485 -2.3481 -2.3481 -2.1807 -2.1807 -1.2801 -1.2801 8.2612 8.2612 10.3312 10.3312 11.5958 11.5958 11.5967 11.5967 17.1929 17.1929 17.2260 17.2260 19.4871 19.4871 22.4988 22.4989 k = 0.0000 0.0333-0.0000 ( 1703 PWs) bands (ev): -4.8314 -4.8314 -4.8309 -4.8309 -2.3485 -2.3485 -2.3476 -2.3476 -2.1812 -2.1812 -1.2727 -1.2727 8.2192 8.2192 10.3462 10.3462 11.6033 11.6033 11.6054 11.6054 17.1972 17.1972 17.2712 17.2712 19.4584 19.4584 22.4416 22.4416 k = 0.0000 0.0444-0.0000 ( 1703 PWs) bands (ev): -4.8315 -4.8315 -4.8306 -4.8306 -2.3486 -2.3486 -2.3470 -2.3470 -2.1818 -2.1818 -1.2624 -1.2624 8.1616 8.1616 10.3666 10.3666 11.6139 11.6139 11.6176 11.6176 17.2032 17.2032 17.3337 17.3337 19.4185 19.4185 22.3637 22.3637 k = 0.0000 0.0556-0.0000 ( 1695 PWs) bands (ev): -4.8316 -4.8316 -4.8302 -4.8302 -2.3486 -2.3486 -2.3462 -2.3462 -2.1827 -2.1827 -1.2490 -1.2490 8.0896 8.0896 10.3917 10.3917 11.6274 11.6274 11.6333 11.6333 17.2109 17.2109 17.4128 17.4128 19.3680 19.3680 22.2669 22.2669 k = 0.0000 0.0667-0.0000 ( 1695 PWs) bands (ev): -4.8317 -4.8317 -4.8298 -4.8298 -2.3487 -2.3487 -2.3452 -2.3452 -2.1837 -2.1837 -1.2328 -1.2328 8.0045 8.0045 10.4211 10.4211 11.6438 11.6438 11.6525 11.6525 17.2203 17.2203 17.5072 17.5072 19.3077 19.3077 22.1534 22.1535 k = 0.0000 0.0778-0.0000 ( 1691 PWs) bands (ev): -4.8318 -4.8318 -4.8292 -4.8292 -2.3487 -2.3487 -2.3440 -2.3440 -2.1849 -2.1849 -1.2136 -1.2136 7.9075 7.9075 10.4542 10.4542 11.6631 11.6631 11.6750 11.6750 17.2313 17.2313 17.6158 17.6158 19.2382 19.2382 22.0256 22.0256 k = 0.0000 0.0889-0.0000 ( 1691 PWs) bands (ev): -4.8319 -4.8319 -4.8286 -4.8286 -2.3488 -2.3488 -2.3427 -2.3427 -2.1863 -2.1863 -1.1914 -1.1914 7.7999 7.7999 10.4907 10.4907 11.6853 11.6853 11.7010 11.7010 17.2441 17.2441 17.7366 17.7366 19.1611 19.1611 21.8858 21.8858 k = 0.0000 0.1000-0.0000 ( 1683 PWs) bands (ev): -4.8320 -4.8320 -4.8279 -4.8279 -2.3489 -2.3489 -2.3412 -2.3412 -2.1878 -2.1878 -1.1663 -1.1663 7.6828 7.6828 10.5303 10.5303 11.7102 11.7102 11.7304 11.7304 17.2586 17.2586 17.8670 17.8670 19.0783 19.0783 21.7362 21.7362 k = 0.0000 0.1111-0.0000 ( 1683 PWs) bands (ev): -4.8322 -4.8322 -4.8272 -4.8272 -2.3491 -2.3491 -2.3396 -2.3396 -2.1895 -2.1895 -1.1382 -1.1382 7.5576 7.5576 10.5726 10.5726 11.7380 11.7380 11.7631 11.7631 17.2747 17.2747 18.0026 18.0026 18.9934 18.9934 21.5793 21.5793 k = 0.0000 0.1222-0.0000 ( 1683 PWs) bands (ev): -4.8324 -4.8324 -4.8264 -4.8264 -2.3492 -2.3492 -2.3379 -2.3379 -2.1913 -2.1913 -1.1072 -1.1072 7.4251 7.4251 10.6174 10.6174 11.7685 11.7685 11.7991 11.7991 17.2924 17.2924 18.1351 18.1351 18.9140 18.9140 21.4174 21.4174 k = 0.0000 0.1333-0.0000 ( 1683 PWs) bands (ev): -4.8326 -4.8326 -4.8255 -4.8255 -2.3494 -2.3494 -2.3360 -2.3360 -2.1932 -2.1932 -1.0733 -1.0733 7.2864 7.2864 10.6647 10.6647 11.8018 11.8018 11.8384 11.8384 17.3118 17.3118 18.2458 18.2458 18.8574 18.8574 21.2531 21.2531 k = 0.0000 0.1444-0.0000 ( 1675 PWs) bands (ev): -4.8328 -4.8328 -4.8246 -4.8246 -2.3496 -2.3496 -2.3340 -2.3340 -2.1952 -2.1952 -1.0365 -1.0365 7.1423 7.1423 10.7144 10.7144 11.8378 11.8378 11.8809 11.8809 17.3328 17.3328 18.2993 18.2993 18.8569 18.8569 21.0896 21.0896 k = 0.0000 0.1556-0.0000 ( 1675 PWs) bands (ev): -4.8330 -4.8330 -4.8237 -4.8237 -2.3498 -2.3498 -2.3319 -2.3319 -2.1973 -2.1973 -0.9967 -0.9967 6.9937 6.9937 10.7664 10.7664 11.8766 11.8766 11.9266 11.9266 17.3554 17.3554 18.2724 18.2724 18.9326 18.9326 20.9311 20.9311 k = 0.0000 0.1667-0.0000 ( 1683 PWs) bands (ev): -4.8332 -4.8332 -4.8228 -4.8228 -2.3501 -2.3501 -2.3297 -2.3297 -2.1995 -2.1995 -0.9540 -0.9540 6.8412 6.8412 10.8207 10.8207 11.9181 11.9181 11.9754 11.9754 17.3796 17.3796 18.1879 18.1879 19.0562 19.0562 20.7842 20.7842 k = 0.0000 0.1778-0.0000 ( 1679 PWs) bands (ev): -4.8335 -4.8335 -4.8218 -4.8218 -2.3504 -2.3504 -2.3274 -2.3274 -2.2018 -2.2018 -0.9085 -0.9085 6.6856 6.6856 10.8772 10.8772 11.9624 11.9624 12.0273 12.0273 17.4053 17.4053 18.0741 18.0741 19.1890 19.1890 20.6600 20.6600 k = 0.0000 0.1889-0.0000 ( 1679 PWs) bands (ev): -4.8337 -4.8337 -4.8208 -4.8208 -2.3507 -2.3507 -2.3250 -2.3250 -2.2040 -2.2040 -0.8601 -0.8601 6.5273 6.5273 10.9360 10.9360 12.0095 12.0095 12.0822 12.0822 17.4325 17.4325 17.9449 17.9449 19.2994 19.2994 20.5768 20.5768 k = 0.0000 0.2000-0.0000 ( 1679 PWs) bands (ev): -4.8340 -4.8340 -4.8198 -4.8198 -2.3511 -2.3511 -2.3226 -2.3226 -2.2064 -2.2064 -0.8089 -0.8089 6.3671 6.3671 10.9970 10.9970 12.0594 12.0594 12.1400 12.1400 17.4612 17.4612 17.8065 17.8065 19.3570 19.3570 20.4337 20.4337 k = 0.0000 0.2111-0.0000 ( 1683 PWs) bands (ev): -4.8342 -4.8342 -4.8188 -4.8188 -2.3515 -2.3515 -2.3201 -2.3201 -2.2087 -2.2087 -0.7549 -0.7549 6.2053 6.2053 11.0603 11.0603 12.1120 12.1120 12.2006 12.2006 17.4914 17.4914 17.6619 17.6619 19.3429 19.3429 20.2568 20.2568 k = 0.0000 0.2222-0.0000 ( 1679 PWs) bands (ev): -4.8345 -4.8345 -4.8178 -4.8178 -2.3519 -2.3519 -2.3175 -2.3175 -2.2110 -2.2110 -0.6982 -0.6982 6.0424 6.0424 11.1258 11.1258 12.1674 12.1674 12.2640 12.2640 17.5129 17.5129 17.5229 17.5229 19.2642 19.2642 20.0795 20.0795 k = 0.0000 0.2333-0.0000 ( 1679 PWs) bands (ev): -4.8347 -4.8347 -4.8168 -4.8168 -2.3524 -2.3524 -2.3150 -2.3150 -2.2133 -2.2133 -0.6387 -0.6387 5.8789 5.8789 11.1935 11.1935 12.2255 12.2255 12.3300 12.3300 17.3608 17.3608 17.5557 17.5557 19.1426 19.1426 19.9023 19.9023 k = 0.0000 0.2444-0.0000 ( 1679 PWs) bands (ev): -4.8350 -4.8350 -4.8159 -4.8159 -2.3530 -2.3530 -2.3124 -2.3124 -2.2156 -2.2156 -0.5766 -0.5766 5.7151 5.7151 11.2634 11.2634 12.2865 12.2865 12.3986 12.3986 17.2064 17.2064 17.5898 17.5898 18.9963 18.9963 19.7257 19.7257 k = 0.0000 0.2556-0.0000 ( 1683 PWs) bands (ev): -4.8353 -4.8353 -4.8149 -4.8149 -2.3535 -2.3535 -2.3097 -2.3097 -2.2179 -2.2179 -0.5119 -0.5119 5.5514 5.5514 11.3355 11.3355 12.3501 12.3501 12.4695 12.4695 17.0503 17.0503 17.6250 17.6250 18.8361 18.8361 19.5501 19.5501 k = 0.0000 0.2667-0.0000 ( 1679 PWs) bands (ev): -4.8356 -4.8356 -4.8140 -4.8140 -2.3542 -2.3542 -2.3071 -2.3071 -2.2201 -2.2201 -0.4447 -0.4447 5.3882 5.3882 11.4097 11.4097 12.4165 12.4165 12.5428 12.5428 16.8932 16.8932 17.6614 17.6614 18.6685 18.6685 19.3758 19.3758 k = 0.0000 0.2778-0.0000 ( 1679 PWs) bands (ev): -4.8358 -4.8358 -4.8131 -4.8131 -2.3548 -2.3548 -2.3045 -2.3045 -2.2222 -2.2222 -0.3750 -0.3750 5.2258 5.2258 11.4861 11.4861 12.4855 12.4855 12.6181 12.6181 16.7356 16.7356 17.6988 17.6988 18.4969 18.4969 19.2033 19.2033 k = 0.0000 0.2889-0.0000 ( 1679 PWs) bands (ev): -4.8361 -4.8361 -4.8122 -4.8122 -2.3555 -2.3555 -2.3019 -2.3019 -2.2243 -2.2243 -0.3030 -0.3030 5.0644 5.0644 11.5645 11.5645 12.5572 12.5572 12.6954 12.6954 16.5778 16.5778 17.7370 17.7370 18.3237 18.3237 19.0328 19.0328 k = 0.0000 0.3000-0.0000 ( 1683 PWs) bands (ev): -4.8364 -4.8364 -4.8114 -4.8114 -2.3562 -2.3562 -2.2994 -2.2994 -2.2263 -2.2263 -0.2287 -0.2287 4.9044 4.9044 11.6449 11.6449 12.6313 12.6313 12.7743 12.7743 16.4203 16.4203 17.7760 17.7760 18.1504 18.1504 18.8648 18.8648 k = 0.0000 0.3111-0.0000 ( 1675 PWs) bands (ev): -4.8366 -4.8366 -4.8106 -4.8106 -2.3569 -2.3569 -2.2969 -2.2969 -2.2281 -2.2281 -0.1524 -0.1524 4.7462 4.7462 11.7272 11.7272 12.7079 12.7079 12.8548 12.8548 16.2635 16.2635 17.8157 17.8157 17.9780 17.9780 18.6996 18.6996 k = 0.0000 0.3222-0.0000 ( 1675 PWs) bands (ev): -4.8369 -4.8369 -4.8099 -4.8099 -2.3577 -2.3577 -2.2944 -2.2944 -2.2299 -2.2299 -0.0741 -0.0741 4.5900 4.5900 11.8114 11.8114 12.7868 12.7868 12.9364 12.9364 16.1076 16.1076 17.8073 17.8073 17.8557 17.8557 18.5376 18.5376 k = 0.0000 0.3333-0.0000 ( 1675 PWs) bands (ev): -4.8371 -4.8371 -4.8092 -4.8092 -2.3585 -2.3585 -2.2921 -2.2921 -2.2316 -2.2316 0.0058 0.0058 4.4362 4.4362 11.8974 11.8974 12.8678 12.8678 13.0190 13.0190 15.9531 15.9531 17.6390 17.6390 17.8960 17.8960 18.3792 18.3792 k = 0.0000 0.3444-0.0000 ( 1675 PWs) bands (ev): -4.8374 -4.8374 -4.8085 -4.8085 -2.3592 -2.3592 -2.2898 -2.2898 -2.2332 -2.2332 0.0873 0.0873 4.2852 4.2852 11.9849 11.9849 12.9507 12.9507 13.1020 13.1020 15.8002 15.8002 17.4737 17.4737 17.9364 17.9364 18.2249 18.2249 k = 0.0000 0.3556-0.0000 ( 1674 PWs) bands (ev): -4.8376 -4.8376 -4.8079 -4.8079 -2.3600 -2.3600 -2.2876 -2.2876 -2.2347 -2.2347 0.1700 0.1700 4.1373 4.1373 12.0740 12.0740 13.0353 13.0353 13.1852 13.1852 15.6493 15.6493 17.3120 17.3120 17.9765 17.9765 18.0752 18.0752 k = 0.0000 0.3667-0.0000 ( 1682 PWs) bands (ev): -4.8378 -4.8378 -4.8073 -4.8073 -2.3608 -2.3608 -2.2855 -2.2855 -2.2360 -2.2360 0.2535 0.2535 3.9931 3.9931 12.1643 12.1643 13.1212 13.1212 13.2680 13.2680 15.5006 15.5006 17.1544 17.1544 17.9305 17.9305 18.0161 18.0161 k = 0.0000 0.3778-0.0000 ( 1682 PWs) bands (ev): -4.8380 -4.8380 -4.8068 -4.8068 -2.3615 -2.3615 -2.2836 -2.2836 -2.2373 -2.2373 0.3374 0.3374 3.8530 3.8530 12.2555 12.2555 13.2081 13.2081 13.3499 13.3499 15.3545 15.3545 17.0017 17.0017 17.7916 17.7916 18.0549 18.0549 k = 0.0000 0.3889-0.0000 ( 1690 PWs) bands (ev): -4.8382 -4.8382 -4.8063 -4.8063 -2.3622 -2.3622 -2.2817 -2.2817 -2.2384 -2.2384 0.4212 0.4212 3.7176 3.7176 12.3474 12.3474 13.2956 13.2956 13.4301 13.4301 15.2115 15.2115 16.8545 16.8545 17.6592 17.6592 18.0925 18.0925 k = 0.0000 0.4000-0.0000 ( 1678 PWs) bands (ev): -4.8384 -4.8384 -4.8059 -4.8059 -2.3629 -2.3629 -2.2800 -2.2800 -2.2394 -2.2394 0.5042 0.5042 3.5879 3.5879 12.4393 12.4393 13.3830 13.3830 13.5079 13.5079 15.0718 15.0718 16.7137 16.7137 17.5340 17.5340 18.1286 18.1286 k = 0.0000 0.4111-0.0000 ( 1670 PWs) bands (ev): -4.8386 -4.8386 -4.8055 -4.8055 -2.3635 -2.3635 -2.2785 -2.2785 -2.2403 -2.2403 0.5854 0.5854 3.4645 3.4645 12.5308 12.5308 13.4698 13.4698 13.5824 13.5824 14.9362 14.9362 16.5803 16.5803 17.4171 17.4171 18.1626 18.1626 k = 0.0000 0.4222-0.0000 ( 1670 PWs) bands (ev): -4.8387 -4.8387 -4.8051 -4.8051 -2.3641 -2.3641 -2.2771 -2.2771 -2.2411 -2.2411 0.6639 0.6639 3.3488 3.3488 12.6208 12.6208 13.5551 13.5551 13.6526 13.6526 14.8050 14.8050 16.4555 16.4555 17.3094 17.3094 18.1943 18.1943 k = 0.0000 0.4333-0.0000 ( 1670 PWs) bands (ev): -4.8388 -4.8388 -4.8049 -4.8049 -2.3646 -2.3646 -2.2759 -2.2759 -2.2418 -2.2418 0.7383 0.7383 3.2421 3.2421 12.7080 12.7080 13.6382 13.6382 13.7173 13.7173 14.6792 14.6792 16.3409 16.3409 17.2121 17.2121 18.2230 18.2230 k = 0.0000 0.4444-0.0000 ( 1670 PWs) bands (ev): -4.8389 -4.8389 -4.8046 -4.8046 -2.3651 -2.3651 -2.2749 -2.2749 -2.2423 -2.2423 0.8069 0.8069 3.1460 3.1460 12.7908 12.7908 13.7183 13.7183 13.7753 13.7753 14.5596 14.5596 16.2381 16.2381 17.1266 17.1266 18.2484 18.2484 k = 0.0000 0.4556-0.0000 ( 1662 PWs) bands (ev): -4.8390 -4.8390 -4.8044 -4.8044 -2.3655 -2.3655 -2.2740 -2.2740 -2.2428 -2.2428 0.8678 0.8678 3.0626 3.0626 12.8666 12.8666 13.7948 13.7948 13.8252 13.8252 14.4472 14.4472 16.1493 16.1493 17.0541 17.0541 18.2699 18.2699 k = 0.0000 0.4667-0.0000 ( 1662 PWs) bands (ev): -4.8391 -4.8391 -4.8043 -4.8043 -2.3658 -2.3658 -2.2734 -2.2734 -2.2432 -2.2432 0.9187 0.9187 2.9942 2.9942 12.9324 12.9324 13.8658 13.8658 13.8676 13.8676 14.3432 14.3432 16.0767 16.0767 16.9959 16.9959 18.2871 18.2871 k = 0.0000 0.4778-0.0000 ( 1662 PWs) bands (ev): -4.8391 -4.8391 -4.8041 -4.8041 -2.3660 -2.3660 -2.2729 -2.2729 -2.2434 -2.2434 0.9573 0.9573 2.9431 2.9431 12.9840 12.9840 13.8957 13.8957 13.9371 13.9371 14.2488 14.2488 16.0227 16.0227 16.9534 16.9534 18.2997 18.2997 k = 0.0000 0.4889-0.0000 ( 1654 PWs) bands (ev): -4.8392 -4.8392 -4.8041 -4.8041 -2.3661 -2.3661 -2.2726 -2.2726 -2.2436 -2.2436 0.9815 0.9815 2.9113 2.9113 13.0174 13.0174 13.9142 13.9142 14.0042 14.0042 14.1654 14.1654 15.9892 15.9892 16.9274 16.9274 18.3074 18.3074 k = 0.0000 0.5000-0.0000 ( 1654 PWs) bands (ev): -4.8392 -4.8392 -4.8040 -4.8040 -2.3662 -2.3662 -2.2725 -2.2725 -2.2436 -2.2436 0.9898 0.9898 2.9006 2.9006 13.0289 13.0289 13.9204 13.9204 14.0527 14.0527 14.1112 14.1112 15.9779 15.9779 16.9187 16.9187 18.3100 18.3100 k = 0.0000 0.5000-0.0000 ( 1654 PWs) bands (ev): -4.8392 -4.8392 -4.8040 -4.8040 -2.3662 -2.3662 -2.2725 -2.2725 -2.2436 -2.2436 0.9898 0.9898 2.9006 2.9006 13.0289 13.0289 13.9204 13.9204 14.0527 14.0527 14.1112 14.1112 15.9779 15.9779 16.9187 16.9187 18.3100 18.3100 k = 0.0111 0.5000-0.0000 ( 1654 PWs) bands (ev): -4.8392 -4.8392 -4.8041 -4.8041 -2.3662 -2.3662 -2.2725 -2.2725 -2.2438 -2.2438 0.9914 0.9914 2.9021 2.9021 13.0162 13.0162 13.8414 13.8414 14.0288 14.0288 14.2054 14.2054 15.9864 15.9864 16.9232 16.9232 18.3182 18.3182 k = 0.0222 0.5000-0.0000 ( 1666 PWs) bands (ev): -4.8391 -4.8391 -4.8041 -4.8041 -2.3661 -2.3661 -2.2724 -2.2724 -2.2442 -2.2442 0.9965 0.9965 2.9065 2.9065 12.9767 12.9767 13.7095 13.7095 13.9946 13.9946 14.3475 14.3475 16.0111 16.0111 16.9364 16.9364 18.3426 18.3426 k = 0.0333 0.5000-0.0000 ( 1670 PWs) bands (ev): -4.8389 -4.8389 -4.8043 -4.8043 -2.3661 -2.3661 -2.2724 -2.2724 -2.2448 -2.2448 1.0049 1.0049 2.9139 2.9139 12.9074 12.9074 13.5777 13.5777 13.9474 13.9474 14.4928 14.4928 16.0497 16.0497 16.9581 16.9581 18.3835 18.3835 k = 0.0444 0.5000-0.0000 ( 1670 PWs) bands (ev): -4.8388 -4.8388 -4.8044 -4.8044 -2.3660 -2.3660 -2.2724 -2.2724 -2.2457 -2.2457 1.0166 1.0166 2.9243 2.9243 12.8069 12.8069 13.4531 13.4531 13.8925 13.8925 14.6346 14.6346 16.0992 16.0992 16.9875 16.9875 18.4407 18.4407 k = 0.0556 0.5000-0.0000 ( 1670 PWs) bands (ev): -4.8385 -4.8385 -4.8046 -4.8046 -2.3659 -2.3659 -2.2726 -2.2726 -2.2466 -2.2466 1.0316 1.0316 2.9377 2.9377 12.6774 12.6774 13.3324 13.3324 13.8371 13.8371 14.7703 14.7703 16.1567 16.1567 17.0238 17.0238 18.5142 18.5142 k = 0.0667 0.5000-0.0000 ( 1666 PWs) bands (ev): -4.8382 -4.8382 -4.8049 -4.8049 -2.3658 -2.3658 -2.2729 -2.2729 -2.2475 -2.2475 1.0499 1.0499 2.9540 2.9540 12.5250 12.5250 13.2084 13.2084 13.7880 13.7880 14.8988 14.8988 16.2195 16.2195 17.0660 17.0660 18.6039 18.6039 k = 0.0778 0.5000-0.0000 ( 1666 PWs) bands (ev): -4.8379 -4.8379 -4.8052 -4.8052 -2.3657 -2.3657 -2.2736 -2.2736 -2.2482 -2.2482 1.0714 1.0714 2.9733 2.9733 12.3562 12.3562 13.0751 13.0751 13.7486 13.7486 15.0194 15.0194 16.2857 16.2857 17.1129 17.1129 18.7094 18.7094 k = 0.0889 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8375 -4.8375 -4.8055 -4.8055 -2.3657 -2.3657 -2.2746 -2.2746 -2.2487 -2.2487 1.0961 1.0961 2.9956 2.9956 12.1765 12.1765 12.9301 12.9301 13.7197 13.7197 15.1322 15.1322 16.3538 16.3538 17.1636 17.1636 18.8301 18.8301 k = 0.1000 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8371 -4.8371 -4.8059 -4.8059 -2.3656 -2.3656 -2.2762 -2.2762 -2.2487 -2.2487 1.1239 1.1239 3.0209 3.0209 11.9897 11.9897 12.7738 12.7738 13.7000 13.7000 15.2374 15.2374 16.4228 16.4228 17.2169 17.2169 18.9652 18.9652 k = 0.1111 0.5000-0.0000 ( 1664 PWs) bands (ev): -4.8367 -4.8367 -4.8064 -4.8064 -2.3657 -2.3657 -2.2783 -2.2783 -2.2483 -2.2483 1.1548 1.1548 3.0493 3.0493 11.7983 11.7983 12.6078 12.6078 13.6876 13.6876 15.3356 15.3356 16.4922 16.4922 17.2720 17.2720 19.1137 19.1137 k = 0.1222 0.5000-0.0000 ( 1666 PWs) bands (ev): -4.8362 -4.8362 -4.8069 -4.8069 -2.3657 -2.3657 -2.2808 -2.2808 -2.2475 -2.2475 1.1886 1.1886 3.0806 3.0806 11.6041 11.6041 12.4337 12.4337 13.6811 13.6811 15.4276 15.4276 16.5615 16.5615 17.3281 17.3281 19.2743 19.2743 k = 0.1333 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8357 -4.8357 -4.8074 -4.8074 -2.3659 -2.3659 -2.2836 -2.2836 -2.2463 -2.2463 1.2253 1.2253 3.1149 3.1149 11.4084 11.4084 12.2534 12.2534 13.6790 13.6790 15.5142 15.5142 16.6308 16.6308 17.3846 17.3846 19.4456 19.4456 k = 0.1444 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8351 -4.8351 -4.8079 -4.8079 -2.3662 -2.3662 -2.2867 -2.2867 -2.2447 -2.2447 1.2649 1.2649 3.1523 3.1523 11.2121 11.2121 12.0682 12.0682 13.6804 13.6804 15.5963 15.5963 16.6999 16.6999 17.4412 17.4412 19.6258 19.6258 k = 0.1556 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8346 -4.8346 -4.8085 -4.8085 -2.3667 -2.3667 -2.2899 -2.2899 -2.2428 -2.2428 1.3072 1.3072 3.1926 3.1926 11.0159 11.0159 11.8793 11.8793 13.6845 13.6845 15.6746 15.6746 16.7690 16.7690 17.4976 17.4976 19.8132 19.8132 k = 0.1667 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8340 -4.8340 -4.8092 -4.8092 -2.3674 -2.3674 -2.2932 -2.2932 -2.2407 -2.2407 1.3521 1.3521 3.2360 3.2360 10.8203 10.8203 11.6876 11.6876 13.6909 13.6909 15.7499 15.7499 16.8381 16.8381 17.5537 17.5537 20.0058 20.0058 k = 0.1778 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8334 -4.8334 -4.8099 -4.8099 -2.3683 -2.3683 -2.2964 -2.2964 -2.2383 -2.2383 1.3996 1.3996 3.2825 3.2825 10.6258 10.6258 11.4939 11.4939 13.6992 13.6992 15.8228 15.8228 16.9075 16.9075 17.6095 17.6095 20.2015 20.2015 k = 0.1889 0.5000-0.0000 ( 1660 PWs) bands (ev): -4.8329 -4.8329 -4.8106 -4.8106 -2.3694 -2.3694 -2.2995 -2.2995 -2.2358 -2.2358 1.4494 1.4494 3.3320 3.3320 10.4329 10.4329 11.2989 11.2989 13.7089 13.7089 15.8940 15.8940 16.9773 16.9773 17.6649 17.6649 20.3979 20.3979 k = 0.2000 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8323 -4.8323 -4.8113 -4.8113 -2.3709 -2.3709 -2.3024 -2.3024 -2.2331 -2.2331 1.5017 1.5017 3.3845 3.3845 10.2418 10.2418 11.1031 11.1031 13.7199 13.7199 15.9638 15.9638 17.0477 17.0477 17.7201 17.7201 20.5923 20.5923 k = 0.2111 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8317 -4.8317 -4.8121 -4.8121 -2.3727 -2.3727 -2.3049 -2.3049 -2.2302 -2.2302 1.5561 1.5561 3.4400 3.4400 10.0528 10.0528 10.9070 10.9070 13.7319 13.7319 16.0326 16.0326 17.1187 17.1187 17.7751 17.7751 20.7817 20.7817 k = 0.2222 0.5000-0.0000 ( 1670 PWs) bands (ev): -4.8311 -4.8311 -4.8129 -4.8129 -2.3749 -2.3749 -2.3072 -2.3072 -2.2272 -2.2272 1.6125 1.6125 3.4986 3.4986 9.8662 9.8662 10.7111 10.7111 13.7449 13.7449 16.1006 16.1006 17.1904 17.1904 17.8302 17.8302 20.9625 20.9625 k = 0.2333 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8306 -4.8306 -4.8137 -4.8137 -2.3774 -2.3774 -2.3090 -2.3090 -2.2242 -2.2242 1.6709 1.6709 3.5602 3.5602 9.6823 9.6823 10.5156 10.5156 13.7585 13.7585 16.1682 16.1682 17.2630 17.2630 17.8854 17.8854 21.1309 21.1309 k = 0.2444 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8300 -4.8300 -4.8145 -4.8145 -2.3802 -2.3802 -2.3106 -2.3106 -2.2210 -2.2210 1.7311 1.7311 3.6248 3.6248 9.5014 9.5014 10.3209 10.3209 13.7727 13.7727 16.2354 16.2354 17.3365 17.3365 17.9409 17.9409 21.2823 21.2823 k = 0.2556 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8295 -4.8295 -4.8154 -4.8154 -2.3832 -2.3832 -2.3117 -2.3117 -2.2178 -2.2178 1.7929 1.7929 3.6924 3.6924 9.3236 9.3236 10.1274 10.1274 13.7874 13.7874 16.3023 16.3023 17.4109 17.4109 17.9969 17.9969 21.4124 21.4124 k = 0.2667 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8290 -4.8290 -4.8162 -4.8162 -2.3866 -2.3866 -2.3126 -2.3126 -2.2146 -2.2146 1.8561 1.8561 3.7630 3.7630 9.1492 9.1492 9.9352 9.9352 13.8025 13.8025 16.3689 16.3689 17.4861 17.4861 18.0534 18.0534 21.5171 21.5171 k = 0.2778 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8286 -4.8286 -4.8170 -4.8170 -2.3901 -2.3901 -2.3132 -2.3132 -2.2113 -2.2113 1.9205 1.9205 3.8364 3.8364 8.9784 8.9784 9.7446 9.7446 13.8177 13.8177 16.4352 16.4352 17.5620 17.5620 18.1107 18.1107 21.5934 21.5934 k = 0.2889 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8281 -4.8281 -4.8178 -4.8178 -2.3937 -2.3937 -2.3135 -2.3135 -2.2081 -2.2081 1.9860 1.9860 3.9128 3.9128 8.8117 8.8117 9.5559 9.5559 13.8331 13.8331 16.5011 16.5011 17.6385 17.6385 18.1688 18.1688 21.6402 21.6402 k = 0.3000 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8278 -4.8278 -4.8186 -4.8186 -2.3973 -2.3973 -2.3136 -2.3136 -2.2048 -2.2048 2.0522 2.0522 3.9919 3.9919 8.6491 8.6491 9.3694 9.3694 13.8485 13.8485 16.5664 16.5664 17.7156 17.7156 18.2279 18.2279 21.6581 21.6581 k = 0.3111 0.5000-0.0000 ( 1662 PWs) bands (ev): -4.8275 -4.8275 -4.8194 -4.8194 -2.4010 -2.4010 -2.3136 -2.3136 -2.2016 -2.2016 2.1190 2.1190 4.0738 4.0738 8.4910 8.4910 9.1852 9.1852 13.8638 13.8638 16.6310 16.6310 17.7929 17.7929 18.2880 18.2880 21.6498 21.6498 k = 0.3222 0.5000-0.0000 ( 1670 PWs) bands (ev): -4.8272 -4.8272 -4.8200 -4.8200 -2.4047 -2.4047 -2.3134 -2.3134 -2.1985 -2.1985 2.1860 2.1860 4.1583 4.1583 8.3377 8.3377 9.0036 9.0036 13.8789 13.8789 16.6948 16.6948 17.8703 17.8703 18.3492 18.3492 21.6189 21.6189 k = 0.3333 0.5000-0.0000 ( 1670 PWs) bands (ev): -4.8270 -4.8270 -4.8206 -4.8206 -2.4083 -2.4083 -2.3131 -2.3131 -2.1954 -2.1954 2.2529 2.2529 4.2453 4.2453 8.1896 8.1896 8.8249 8.8249 13.8937 13.8937 16.7573 16.7573 17.9474 17.9474 18.4116 18.4116 21.5695 21.5695 k = 0.3444 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8270 -4.8270 -4.8211 -4.8211 -2.4118 -2.4118 -2.3128 -2.3128 -2.1924 -2.1924 2.3193 2.3193 4.3347 4.3347 8.0471 8.0471 8.6493 8.6493 13.9081 13.9081 16.8185 16.8185 18.0240 18.0240 18.4751 18.4751 21.5057 21.5057 k = 0.3556 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8271 -4.8271 -4.8215 -4.8215 -2.4151 -2.4151 -2.3124 -2.3124 -2.1895 -2.1895 2.3849 2.3849 4.4262 4.4262 7.9104 7.9104 8.4772 8.4772 13.9220 13.9220 16.8779 16.8779 18.0996 18.0996 18.5397 18.5397 21.4311 21.4311 k = 0.3667 0.5000-0.0000 ( 1672 PWs) bands (ev): -4.8272 -4.8272 -4.8218 -4.8218 -2.4183 -2.4183 -2.3119 -2.3119 -2.1868 -2.1868 2.4492 2.4492 4.5196 4.5196 7.7801 7.7801 8.3089 8.3089 13.9354 13.9354 16.9352 16.9352 18.1738 18.1738 18.6052 18.6052 21.3488 21.3488 k = 0.3778 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8275 -4.8275 -4.8219 -4.8219 -2.4213 -2.4213 -2.3115 -2.3115 -2.1842 -2.1842 2.5118 2.5118 4.6146 4.6146 7.6566 7.6566 8.1450 8.1450 13.9480 13.9480 16.9900 16.9900 18.2463 18.2463 18.6714 18.6714 21.2615 21.2615 k = 0.3889 0.5000-0.0000 ( 1672 PWs) bands (ev): -4.8279 -4.8279 -4.8220 -4.8220 -2.4241 -2.4241 -2.3110 -2.3110 -2.1818 -2.1818 2.5720 2.5720 4.7108 4.7108 7.5405 7.5405 7.9859 7.9859 13.9599 13.9599 17.0419 17.0419 18.3164 18.3164 18.7378 18.7378 21.1715 21.1715 k = 0.4000 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8283 -4.8283 -4.8219 -4.8219 -2.4267 -2.4267 -2.3105 -2.3105 -2.1795 -2.1795 2.6294 2.6294 4.8074 4.8074 7.4321 7.4321 7.8324 7.8324 13.9709 13.9709 17.0906 17.0906 18.3836 18.3836 18.8040 18.8040 21.0809 21.0809 k = 0.4111 0.5000-0.0000 ( 1668 PWs) bands (ev): -4.8287 -4.8287 -4.8219 -4.8219 -2.4291 -2.4291 -2.3101 -2.3101 -2.1775 -2.1775 2.6833 2.6833 4.9039 4.9039 7.3321 7.3321 7.6855 7.6855 13.9810 13.9810 17.1356 17.1356 18.4474 18.4474 18.8692 18.8692 20.9915 20.9915 k = 0.4222 0.5000-0.0000 ( 1664 PWs) bands (ev): -4.8291 -4.8291 -4.8218 -4.8218 -2.4312 -2.4312 -2.3097 -2.3097 -2.1756 -2.1756 2.7330 2.7330 4.9991 4.9991 7.2407 7.2407 7.5465 7.5465 13.9901 13.9901 17.1766 17.1766 18.5068 18.5068 18.9326 18.9326 20.9051 20.9051 k = 0.4333 0.5000-0.0000 ( 1664 PWs) bands (ev): -4.8294 -4.8294 -4.8217 -4.8217 -2.4330 -2.4330 -2.3093 -2.3093 -2.1740 -2.1740 2.7779 2.7779 5.0916 5.0916 7.1585 7.1585 7.4172 7.4172 13.9981 13.9981 17.2130 17.2130 18.5612 18.5612 18.9930 18.9930 20.8236 20.8236 k = 0.4444 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8297 -4.8297 -4.8217 -4.8217 -2.4346 -2.4346 -2.3090 -2.3090 -2.1726 -2.1726 2.8174 2.8174 5.1794 5.1794 7.0854 7.0854 7.3002 7.3002 14.0050 14.0050 17.2445 17.2445 18.6097 18.6097 19.0490 19.0490 20.7489 20.7489 k = 0.4556 0.5000-0.0000 ( 1658 PWs) bands (ev): -4.8300 -4.8300 -4.8216 -4.8216 -2.4358 -2.4358 -2.3088 -2.3088 -2.1715 -2.1715 2.8507 2.8507 5.2600 5.2600 7.0213 7.0213 7.1990 7.1990 14.0107 14.0107 17.2708 17.2708 18.6512 18.6512 19.0989 19.0989 20.6831 20.6831 k = 0.4667 0.5000-0.0000 ( 1654 PWs) bands (ev): -4.8302 -4.8302 -4.8215 -4.8215 -2.4369 -2.4369 -2.3085 -2.3085 -2.1706 -2.1706 2.8773 2.8773 5.3297 5.3297 6.9661 6.9661 7.1177 7.1177 14.0152 14.0152 17.2916 17.2916 18.6848 18.6848 19.1409 19.1409 20.6283 20.6283 k = 0.4778 0.5000-0.0000 ( 1652 PWs) bands (ev): -4.8304 -4.8304 -4.8215 -4.8215 -2.4376 -2.4376 -2.3084 -2.3084 -2.1699 -2.1699 2.8967 2.8967 5.3845 5.3845 6.9212 6.9212 7.0598 7.0598 14.0185 14.0185 17.3067 17.3067 18.7096 18.7096 19.1728 19.1728 20.5870 20.5870 k = 0.4889 0.5000-0.0000 ( 1652 PWs) bands (ev): -4.8305 -4.8305 -4.8215 -4.8215 -2.4380 -2.4380 -2.3083 -2.3083 -2.1695 -2.1695 2.9086 2.9086 5.4199 5.4199 6.8907 6.8907 7.0261 7.0261 14.0204 14.0204 17.3158 17.3158 18.7248 18.7248 19.1929 19.1929 20.5612 20.5612 k = 0.5000 0.5000-0.0000 ( 1652 PWs) bands (ev): -4.8305 -4.8305 -4.8215 -4.8215 -2.4382 -2.4382 -2.3083 -2.3083 -2.1694 -2.1694 2.9125 2.9125 5.4321 5.4321 6.8797 6.8797 7.0151 7.0151 14.0211 14.0211 17.3188 17.3188 18.7299 18.7299 19.1998 19.1998 20.5524 20.5524 k = 0.5000 0.5000-0.0000 ( 1652 PWs) bands (ev): -4.8305 -4.8305 -4.8215 -4.8215 -2.4382 -2.4382 -2.3083 -2.3083 -2.1694 -2.1694 2.9125 2.9125 5.4321 5.4321 6.8797 6.8797 7.0151 7.0151 14.0211 14.0211 17.3188 17.3188 18.7299 18.7299 19.1998 19.1998 20.5524 20.5524 k = 0.4921 0.4921-0.0000 ( 1652 PWs) bands (ev): -4.8305 -4.8305 -4.8215 -4.8215 -2.4380 -2.4380 -2.3083 -2.3083 -2.1695 -2.1695 2.9085 2.9085 5.4197 5.4197 6.8903 6.8903 7.0268 7.0268 14.0204 14.0204 17.3157 17.3157 18.7246 18.7246 19.1929 19.1929 20.5614 20.5614 k = 0.4841 0.4841-0.0000 ( 1652 PWs) bands (ev): -4.8304 -4.8304 -4.8215 -4.8215 -2.4376 -2.4376 -2.3084 -2.3084 -2.1699 -2.1699 2.8963 2.8963 5.3847 5.3847 6.9143 6.9143 7.0675 7.0675 14.0184 14.0184 17.3064 17.3064 18.7087 18.7087 19.1734 19.1734 20.5872 20.5872 k = 0.4762 0.4762-0.0000 ( 1658 PWs) bands (ev): -4.8302 -4.8302 -4.8215 -4.8215 -2.4368 -2.4368 -2.3086 -2.3086 -2.1706 -2.1706 2.8758 2.8758 5.3326 5.3326 6.9383 6.9383 7.1452 7.1452 14.0149 14.0149 17.2910 17.2910 18.6815 18.6815 19.1450 19.1450 20.6272 20.6272 k = 0.4683 0.4683-0.0000 ( 1658 PWs) bands (ev): -4.8300 -4.8300 -4.8216 -4.8216 -2.4358 -2.4358 -2.3088 -2.3088 -2.1715 -2.1715 2.8470 2.8470 5.2702 5.2702 6.9591 6.9591 7.2565 7.2565 14.0099 14.0099 17.2696 17.2696 18.6426 18.6426 19.1125 19.1125 20.6781 20.6781 k = 0.4603 0.4603-0.0000 ( 1658 PWs) bands (ev): -4.8297 -4.8297 -4.8217 -4.8217 -2.4345 -2.4345 -2.3091 -2.3091 -2.1727 -2.1727 2.8096 2.8096 5.2033 5.2033 6.9794 6.9794 7.3930 7.3930 14.0032 14.0032 17.2423 17.2423 18.5918 18.5918 19.0806 19.0806 20.7363 20.7363 k = 0.4524 0.4524-0.0000 ( 1658 PWs) bands (ev): -4.8294 -4.8294 -4.8218 -4.8218 -2.4329 -2.4329 -2.3094 -2.3094 -2.1741 -2.1741 2.7637 2.7637 5.1366 5.1366 7.0010 7.0010 7.5482 7.5482 13.9946 13.9946 17.2095 17.2095 18.5298 18.5298 19.0526 19.0526 20.7986 20.7986 k = 0.4444 0.4444-0.0000 ( 1658 PWs) bands (ev): -4.8290 -4.8290 -4.8219 -4.8219 -2.4310 -2.4310 -2.3098 -2.3098 -2.1758 -2.1758 2.7092 2.7092 5.0734 5.0734 7.0250 7.0250 7.7177 7.7177 13.9839 13.9839 17.1713 17.1713 18.4584 18.4584 19.0308 19.0308 20.8624 20.8624 k = 0.4365 0.4365-0.0000 ( 1654 PWs) bands (ev): -4.8285 -4.8285 -4.8220 -4.8220 -2.4288 -2.4288 -2.3103 -2.3103 -2.1777 -2.1777 2.6462 2.6462 5.0159 5.0159 7.0517 7.0517 7.8986 7.8986 13.9708 13.9708 17.1282 17.1282 18.3800 18.3800 19.0158 19.0158 20.9256 20.9256 k = 0.4286 0.4286-0.0000 ( 1660 PWs) bands (ev): -4.8280 -4.8280 -4.8222 -4.8222 -2.4264 -2.4264 -2.3108 -2.3108 -2.1798 -2.1798 2.5752 2.5752 4.9657 4.9657 7.0815 7.0815 8.0889 8.0889 13.9550 13.9550 17.0805 17.0805 18.2974 18.2974 19.0076 19.0076 20.9867 20.9867 k = 0.4206 0.4206-0.0000 ( 1660 PWs) bands (ev): -4.8275 -4.8275 -4.8223 -4.8223 -2.4237 -2.4237 -2.3114 -2.3114 -2.1821 -2.1821 2.4965 2.4965 4.9235 4.9235 7.1143 7.1143 8.2870 8.2870 13.9363 13.9363 17.0283 17.0283 18.2131 18.2131 19.0060 19.0060 21.0445 21.0445 k = 0.4127 0.4127-0.0000 ( 1660 PWs) bands (ev): -4.8269 -4.8269 -4.8225 -4.8225 -2.4207 -2.4207 -2.3120 -2.3120 -2.1846 -2.1846 2.4110 2.4110 4.8897 4.8897 7.1503 7.1503 8.4920 8.4920 13.9143 13.9143 16.9720 16.9720 18.1295 18.1295 19.0105 19.0105 21.0982 21.0982 k = 0.4048 0.4048-0.0000 ( 1656 PWs) bands (ev): -4.8263 -4.8263 -4.8227 -4.8227 -2.4175 -2.4175 -2.3127 -2.3127 -2.1873 -2.1873 2.3192 2.3192 4.8644 4.8644 7.1894 7.1894 8.7030 8.7030 13.8888 13.8888 16.9116 16.9116 18.0489 18.0489 19.0208 19.0208 21.1473 21.1473 k = 0.3968 0.3968-0.0000 ( 1650 PWs) bands (ev): -4.8257 -4.8257 -4.8228 -4.8228 -2.4140 -2.4140 -2.3134 -2.3134 -2.1901 -2.1901 2.2220 2.2220 4.8472 4.8472 7.2317 7.2317 8.9193 8.9193 13.8595 13.8595 16.8472 16.8472 17.9730 17.9730 19.0365 19.0365 21.1914 21.1914 k = 0.3889 0.3889-0.0000 ( 1650 PWs) bands (ev): -4.8250 -4.8250 -4.8230 -4.8230 -2.4104 -2.4104 -2.3141 -2.3141 -2.1931 -2.1931 2.1203 2.1203 4.8378 4.8378 7.2771 7.2771 9.1403 9.1403 13.8262 13.8262 16.7788 16.7788 17.9037 17.9037 19.0573 19.0573 21.2304 21.2304 k = 0.3810 0.3810-0.0000 ( 1650 PWs) bands (ev): -4.8244 -4.8244 -4.8232 -4.8232 -2.4065 -2.4065 -2.3150 -2.3150 -2.1962 -2.1962 2.0149 2.0149 4.8357 4.8357 7.3255 7.3255 9.3657 9.3657 13.7888 13.7888 16.7062 16.7062 17.8424 17.8424 19.0828 19.0828 21.2639 21.2639 k = 0.3730 0.3730-0.0000 ( 1654 PWs) bands (ev): -4.8238 -4.8238 -4.8234 -4.8234 -2.4024 -2.4024 -2.3158 -2.3158 -2.1994 -2.1994 1.9066 1.9066 4.8405 4.8405 7.3770 7.3770 9.5949 9.5949 13.7471 13.7471 16.6294 16.6294 17.7903 17.7903 19.1128 19.1128 21.2916 21.2916 k = 0.3651 0.3651-0.0000 ( 1650 PWs) bands (ev): -4.8237 -4.8237 -4.8231 -4.8231 -2.3982 -2.3982 -2.3167 -2.3167 -2.2027 -2.2027 1.7962 1.7962 4.8517 4.8517 7.4316 7.4316 9.8278 9.8278 13.7012 13.7012 16.5485 16.5485 17.7482 17.7482 19.1469 19.1469 21.3132 21.3132 k = 0.3571 0.3571-0.0000 ( 1648 PWs) bands (ev): -4.8240 -4.8240 -4.8225 -4.8225 -2.3937 -2.3937 -2.3176 -2.3176 -2.2060 -2.2060 1.6842 1.6842 4.8689 4.8689 7.4890 7.4890 10.0638 10.0638 13.6511 13.6511 16.4637 16.4637 17.7168 17.7168 19.1850 19.1850 21.3281 21.3281 k = 0.3492 0.3492-0.0000 ( 1652 PWs) bands (ev): -4.8242 -4.8242 -4.8219 -4.8219 -2.3892 -2.3892 -2.3185 -2.3185 -2.2094 -2.2094 1.5713 1.5713 4.8916 4.8916 7.5494 7.5494 10.3027 10.3027 13.5968 13.5968 16.3753 16.3753 17.6961 17.6961 19.2268 19.2268 21.3354 21.3354 k = 0.3413 0.3413-0.0000 ( 1654 PWs) bands (ev): -4.8244 -4.8244 -4.8213 -4.8213 -2.3845 -2.3845 -2.3195 -2.3195 -2.2128 -2.2128 1.4580 1.4580 4.9195 4.9195 7.6127 7.6127 10.5442 10.5442 13.5387 13.5387 16.2838 16.2838 17.6863 17.6863 19.2720 19.2720 21.3341 21.3341 k = 0.3333 0.3333-0.0000 ( 1654 PWs) bands (ev): -4.8247 -4.8247 -4.8207 -4.8207 -2.3797 -2.3797 -2.3205 -2.3205 -2.2162 -2.2162 1.3448 1.3448 4.9522 4.9522 7.6787 7.6787 10.7879 10.7879 13.4770 13.4770 16.1897 16.1897 17.6870 17.6870 19.3205 19.3205 21.3228 21.3228 k = 0.3254 0.3254-0.0000 ( 1654 PWs) bands (ev): -4.8249 -4.8249 -4.8202 -4.8202 -2.3748 -2.3748 -2.3215 -2.3215 -2.2196 -2.2196 1.2320 1.2320 4.9895 4.9895 7.7474 7.7474 11.0334 11.0334 13.4120 13.4120 16.0937 16.0937 17.6978 17.6978 19.3720 19.3720 21.2999 21.2999 k = 0.3175 0.3175-0.0000 ( 1646 PWs) bands (ev): -4.8252 -4.8252 -4.8197 -4.8197 -2.3699 -2.3699 -2.3225 -2.3225 -2.2229 -2.2229 1.1201 1.1201 5.0312 5.0312 7.8188 7.8188 11.2803 11.2803 13.3441 13.3441 15.9963 15.9963 17.7184 17.7184 19.4262 19.4262 21.2638 21.2638 k = 0.3095 0.3095-0.0000 ( 1642 PWs) bands (ev): -4.8254 -4.8254 -4.8193 -4.8193 -2.3650 -2.3650 -2.3235 -2.3235 -2.2261 -2.2261 1.0093 1.0093 5.0770 5.0770 7.8927 7.8927 11.5278 11.5278 13.2738 13.2738 15.8983 15.8983 17.7481 17.7481 19.4829 19.4829 21.2129 21.2129 k = 0.3016 0.3016-0.0000 ( 1646 PWs) bands (ev): -4.8257 -4.8257 -4.8189 -4.8189 -2.3601 -2.3601 -2.3246 -2.3246 -2.2292 -2.2292 0.8998 0.8998 5.1267 5.1267 7.9691 7.9691 11.7752 11.7752 13.2017 13.2017 15.8004 15.8004 17.7865 17.7865 19.5420 19.5420 21.1458 21.1458 k = 0.2937 0.2937-0.0000 ( 1646 PWs) bands (ev): -4.8260 -4.8260 -4.8186 -4.8186 -2.3553 -2.3553 -2.3256 -2.3256 -2.2321 -2.2321 0.7919 0.7919 5.1802 5.1802 8.0479 8.0479 12.0212 12.0212 13.1286 13.1286 15.7034 15.7034 17.8330 17.8330 19.6029 19.6029 21.0619 21.0619 k = 0.2857 0.2857-0.0000 ( 1642 PWs) bands (ev): -4.8262 -4.8262 -4.8183 -4.8183 -2.3506 -2.3506 -2.3266 -2.3266 -2.2348 -2.2348 0.6859 0.6859 5.2374 5.2374 8.1291 8.1291 12.2635 12.2635 13.0564 13.0564 15.6084 15.6084 17.8870 17.8870 19.6655 19.6655 20.9613 20.9613 k = 0.2778 0.2778-0.0000 ( 1650 PWs) bands (ev): -4.8265 -4.8265 -4.8181 -4.8181 -2.3460 -2.3460 -2.3277 -2.3277 -2.2372 -2.2372 0.5818 0.5818 5.2980 5.2980 8.2124 8.2124 12.4961 12.4961 12.9899 12.9899 15.5167 15.5167 17.9481 17.9481 19.7293 19.7293 20.8452 20.8452 k = 0.2698 0.2698-0.0000 ( 1654 PWs) bands (ev): -4.8267 -4.8267 -4.8179 -4.8179 -2.3418 -2.3418 -2.3286 -2.3286 -2.2394 -2.2394 0.4798 0.4798 5.3621 5.3621 8.2979 8.2979 12.6917 12.6917 12.9548 12.9548 15.4303 15.4303 18.0157 18.0157 19.7937 19.7937 20.7155 20.7155 k = 0.2619 0.2619-0.0000 ( 1654 PWs) bands (ev): -4.8269 -4.8269 -4.8179 -4.8179 -2.3379 -2.3379 -2.3295 -2.3295 -2.2411 -2.2411 0.3801 0.3801 5.4295 5.4295 8.3853 8.3853 12.7443 12.7443 13.0544 13.0544 15.3519 15.3519 18.0895 18.0895 19.8582 19.8582 20.5744 20.5744 k = 0.2540 0.2540-0.0000 ( 1650 PWs) bands (ev): -4.8272 -4.8272 -4.8178 -4.8178 -2.3347 -2.3347 -2.3301 -2.3301 -2.2424 -2.2424 0.2828 0.2828 5.5001 5.5001 8.4746 8.4746 12.6926 12.6926 13.2459 13.2459 15.2859 15.2859 18.1688 18.1688 19.9217 19.9217 20.4247 20.4247 k = 0.2460 0.2460-0.0000 ( 1662 PWs) bands (ev): -4.8274 -4.8274 -4.8179 -4.8179 -2.3333 -2.3333 -2.3293 -2.3293 -2.2433 -2.2433 0.1880 0.1880 5.5738 5.5738 8.5656 8.5656 12.6217 12.6217 13.4378 13.4378 15.2387 15.2387 18.2532 18.2532 19.9829 19.9829 20.2691 20.2691 k = 0.2381 0.2381-0.0000 ( 1670 PWs) bands (ev): -4.8277 -4.8277 -4.8180 -4.8180 -2.3336 -2.3336 -2.3272 -2.3272 -2.2436 -2.2436 0.0957 0.0957 5.6505 5.6505 8.6583 8.6583 12.5463 12.5463 13.6058 13.6058 15.2199 15.2199 18.3421 18.3421 20.0395 20.0395 20.1102 20.1102 k = 0.2302 0.2302-0.0000 ( 1670 PWs) bands (ev): -4.8279 -4.8279 -4.8182 -4.8182 -2.3344 -2.3344 -2.3252 -2.3252 -2.2433 -2.2433 0.0061 0.0061 5.7302 5.7302 8.7523 8.7523 12.4698 12.4698 13.7351 13.7351 15.2408 15.2408 18.4348 18.4348 19.9491 19.9491 20.0904 20.0904 k = 0.2222 0.2222-0.0000 ( 1670 PWs) bands (ev): -4.8281 -4.8281 -4.8184 -4.8184 -2.3353 -2.3353 -2.3237 -2.3237 -2.2424 -2.2424 -0.0808 -0.0808 5.8127 5.8127 8.8476 8.8476 12.3934 12.3934 13.8151 13.8151 15.3106 15.3106 18.5302 18.5302 19.7904 19.7904 20.1287 20.1287 k = 0.2143 0.2143-0.0000 ( 1682 PWs) bands (ev): -4.8283 -4.8283 -4.8187 -4.8187 -2.3362 -2.3362 -2.3227 -2.3227 -2.2409 -2.2409 -0.1649 -0.1649 5.8981 5.8981 8.9439 8.9439 12.3178 12.3178 13.8438 13.8438 15.4305 15.4305 18.6263 18.6263 19.6362 19.6362 20.1493 20.1493 k = 0.2063 0.2063-0.0000 ( 1682 PWs) bands (ev): -4.8285 -4.8285 -4.8190 -4.8190 -2.3370 -2.3370 -2.3222 -2.3222 -2.2390 -2.2390 -0.2462 -0.2462 5.9861 5.9861 9.0411 9.0411 12.2434 12.2434 13.8284 13.8284 15.5926 15.5926 18.7192 18.7192 19.4912 19.4912 20.1438 20.1438 k = 0.1984 0.1984-0.0000 ( 1681 PWs) bands (ev): -4.8287 -4.8287 -4.8194 -4.8194 -2.3379 -2.3379 -2.3222 -2.3222 -2.2365 -2.2365 -0.3246 -0.3246 6.0768 6.0768 9.1389 9.1389 12.1706 12.1706 13.7801 13.7801 15.7849 15.7849 18.7995 18.7995 19.3655 19.3655 20.1046 20.1046 k = 0.1905 0.1905-0.0000 ( 1681 PWs) bands (ev): -4.8289 -4.8289 -4.8199 -4.8199 -2.3388 -2.3388 -2.3225 -2.3225 -2.2337 -2.2337 -0.4000 -0.4000 6.1699 6.1699 9.2369 9.2369 12.0997 12.0997 13.7089 13.7089 15.9967 15.9967 18.8430 18.8430 19.2828 19.2828 20.0299 20.0299 k = 0.1825 0.1825-0.0000 ( 1683 PWs) bands (ev): -4.8291 -4.8291 -4.8204 -4.8204 -2.3396 -2.3396 -2.3232 -2.3232 -2.2306 -2.2306 -0.4725 -0.4725 6.2654 6.2654 9.3350 9.3350 12.0309 12.0309 13.6219 13.6219 16.2201 16.2201 18.8165 18.8165 19.2745 19.2745 19.9275 19.9275 k = 0.1746 0.1746-0.0000 ( 1683 PWs) bands (ev): -4.8293 -4.8293 -4.8209 -4.8209 -2.3403 -2.3403 -2.3242 -2.3242 -2.2273 -2.2273 -0.5420 -0.5420 6.3632 6.3632 9.4327 9.4327 11.9646 11.9646 13.5240 13.5240 16.4493 16.4493 18.7302 18.7302 19.3224 19.3224 19.8152 19.8152 k = 0.1667 0.1667-0.0000 ( 1691 PWs) bands (ev): -4.8295 -4.8295 -4.8215 -4.8215 -2.3411 -2.3411 -2.3254 -2.3254 -2.2239 -2.2239 -0.6084 -0.6084 6.4631 6.4631 9.5297 9.5297 11.9010 11.9010 13.4182 13.4182 16.6799 16.6799 18.6201 18.6201 19.3621 19.3621 19.7316 19.7316 k = 0.1587 0.1587-0.0000 ( 1679 PWs) bands (ev): -4.8296 -4.8296 -4.8221 -4.8221 -2.3418 -2.3418 -2.3267 -2.3267 -2.2204 -2.2204 -0.6718 -0.6718 6.5650 6.5650 9.6254 9.6254 11.8404 11.8404 13.3069 13.3069 16.9082 16.9082 18.5054 18.5054 19.3180 19.3180 19.7411 19.7411 k = 0.1508 0.1508-0.0000 ( 1681 PWs) bands (ev): -4.8298 -4.8298 -4.8227 -4.8227 -2.3425 -2.3425 -2.3281 -2.3281 -2.2169 -2.2169 -0.7321 -0.7321 6.6686 6.6686 9.7193 9.7193 11.7831 11.7831 13.1915 13.1915 17.1303 17.1303 18.3943 18.3943 19.1977 19.1977 19.8341 19.8341 k = 0.1429 0.1429-0.0000 ( 1681 PWs) bands (ev): -4.8300 -4.8300 -4.8234 -4.8234 -2.3431 -2.3431 -2.3296 -2.3296 -2.2134 -2.2134 -0.7893 -0.7893 6.7739 6.7739 9.8108 9.8108 11.7295 11.7295 13.0734 13.0734 17.3412 17.3412 18.2925 18.2925 19.0500 19.0500 19.9628 19.9628 k = 0.1349 0.1349-0.0000 ( 1681 PWs) bands (ev): -4.8301 -4.8301 -4.8240 -4.8240 -2.3437 -2.3437 -2.3312 -2.3312 -2.2100 -2.2100 -0.8433 -0.8433 6.8805 6.8805 9.8991 9.8991 11.6800 11.6800 12.9536 12.9536 17.5315 17.5315 18.2085 18.2085 18.8950 18.8950 20.1086 20.1086 k = 0.1270 0.1270-0.0000 ( 1681 PWs) bands (ev): -4.8302 -4.8302 -4.8247 -4.8247 -2.3443 -2.3443 -2.3328 -2.3328 -2.2067 -2.2067 -0.8943 -0.8943 6.9882 6.9882 9.9834 9.9834 11.6350 11.6350 12.8329 12.8329 17.6790 17.6790 18.1624 18.1624 18.7407 18.7407 20.2655 20.2655 k = 0.1190 0.1190-0.0000 ( 1677 PWs) bands (ev): -4.8304 -4.8304 -4.8253 -4.8253 -2.3448 -2.3448 -2.3343 -2.3343 -2.2036 -2.2036 -0.9421 -0.9421 7.0966 7.0966 10.0626 10.0626 11.5949 11.5949 12.7124 12.7124 17.7440 17.7440 18.1886 18.1886 18.5944 18.5944 20.4312 20.4312 k = 0.1111 0.1111-0.0000 ( 1677 PWs) bands (ev): -4.8305 -4.8305 -4.8260 -4.8260 -2.3453 -2.3453 -2.3359 -2.3359 -2.2006 -2.2006 -0.9868 -0.9868 7.2055 7.2055 10.1357 10.1357 11.5605 11.5605 12.5929 12.5929 17.7265 17.7265 18.2604 18.2604 18.4838 18.4838 20.6042 20.6042 k = 0.1032 0.1032-0.0000 ( 1689 PWs) bands (ev): -4.8306 -4.8306 -4.8266 -4.8266 -2.3458 -2.3458 -2.3374 -2.3374 -2.1978 -2.1978 -1.0283 -1.0283 7.3143 7.3143 10.2014 10.2014 11.5322 11.5322 12.4753 12.4753 17.6730 17.6730 18.2230 18.2230 18.5174 18.5174 20.7832 20.7832 k = 0.0952 0.0952-0.0000 ( 1685 PWs) bands (ev): -4.8307 -4.8307 -4.8272 -4.8272 -2.3462 -2.3462 -2.3388 -2.3388 -2.1952 -2.1952 -1.0667 -1.0667 7.4226 7.4226 10.2585 10.2585 11.5106 11.5106 12.3607 12.3607 17.6100 17.6100 18.1030 18.1030 18.6426 18.6426 20.9669 20.9669 k = 0.0873 0.0873-0.0000 ( 1685 PWs) bands (ev): -4.8308 -4.8308 -4.8278 -4.8278 -2.3466 -2.3466 -2.3402 -2.3402 -2.1928 -2.1928 -1.1019 -1.1019 7.5297 7.5297 10.3058 10.3058 11.4962 11.4962 12.2501 12.2501 17.5466 17.5466 17.9749 17.9749 18.7761 18.7761 21.1535 21.1535 k = 0.0794 0.0794-0.0000 ( 1685 PWs) bands (ev): -4.8309 -4.8309 -4.8284 -4.8284 -2.3469 -2.3469 -2.3416 -2.3416 -2.1906 -2.1906 -1.1341 -1.1341 7.6349 7.6349 10.3424 10.3424 11.4892 11.4892 12.1447 12.1447 17.4864 17.4864 17.8509 17.8509 18.9029 18.9029 21.3407 21.3407 k = 0.0714 0.0714-0.0000 ( 1693 PWs) bands (ev): -4.8310 -4.8310 -4.8289 -4.8289 -2.3472 -2.3472 -2.3428 -2.3428 -2.1886 -2.1886 -1.1631 -1.1631 7.7373 7.7373 10.3679 10.3679 11.4892 11.4892 12.0455 12.0455 17.4307 17.4307 17.7342 17.7342 19.0190 19.0190 21.5260 21.5260 k = 0.0635 0.0635-0.0000 ( 1693 PWs) bands (ev): -4.8311 -4.8311 -4.8294 -4.8294 -2.3475 -2.3475 -2.3439 -2.3439 -2.1868 -2.1868 -1.1890 -1.1890 7.8358 7.8358 10.3824 10.3824 11.4955 11.4955 11.9539 11.9539 17.3804 17.3804 17.6264 17.6264 19.1232 19.1232 21.7063 21.7063 k = 0.0556 0.0556-0.0000 ( 1695 PWs) bands (ev): -4.8311 -4.8311 -4.8298 -4.8298 -2.3477 -2.3477 -2.3450 -2.3450 -2.1853 -2.1853 -1.2118 -1.2118 7.9292 7.9292 10.3868 10.3868 11.5069 11.5069 11.8709 11.8709 17.3358 17.3358 17.5285 17.5285 19.2149 19.2149 21.8783 21.8783 k = 0.0476 0.0476-0.0000 ( 1699 PWs) bands (ev): -4.8312 -4.8312 -4.8302 -4.8302 -2.3479 -2.3479 -2.3459 -2.3459 -2.1839 -2.1839 -1.2315 -1.2315 8.0161 8.0161 10.3829 10.3829 11.5218 11.5218 11.7975 11.7975 17.2970 17.2970 17.4415 17.4415 19.2940 19.2940 22.0384 22.0384 k = 0.0397 0.0397-0.0000 ( 1703 PWs) bands (ev): -4.8312 -4.8312 -4.8306 -4.8306 -2.3481 -2.3481 -2.3466 -2.3466 -2.1828 -2.1828 -1.2482 -1.2482 8.0946 8.0946 10.3726 10.3726 11.5382 11.5382 11.7345 11.7345 17.2641 17.2641 17.3663 17.3663 19.3606 19.3606 22.1827 22.1827 k = 0.0317 0.0317-0.0000 ( 1703 PWs) bands (ev): -4.8313 -4.8313 -4.8308 -4.8308 -2.3482 -2.3482 -2.3473 -2.3473 -2.1819 -2.1819 -1.2618 -1.2618 8.1629 8.1629 10.3587 10.3587 11.5544 11.5544 11.6826 11.6826 17.2373 17.2373 17.3036 17.3036 19.4148 19.4148 22.3074 22.3074 k = 0.0238 0.0238-0.0000 ( 1703 PWs) bands (ev): -4.8313 -4.8313 -4.8310 -4.8310 -2.3483 -2.3483 -2.3478 -2.3478 -2.1812 -2.1812 -1.2724 -1.2724 8.2190 8.2190 10.3439 10.3439 11.5688 11.5688 11.6420 11.6420 17.2163 17.2163 17.2541 17.2541 19.4567 19.4567 22.4088 22.4088 k = 0.0159 0.0159-0.0000 ( 1703 PWs) bands (ev): -4.8313 -4.8313 -4.8312 -4.8312 -2.3484 -2.3484 -2.3482 -2.3482 -2.1807 -2.1807 -1.2800 -1.2800 8.2608 8.2608 10.3309 10.3309 11.5801 11.5801 11.6129 11.6129 17.2014 17.2014 17.2183 17.2183 19.4866 19.4866 22.4839 22.4839 k = 0.0079 0.0079-0.0000 ( 1719 PWs) bands (ev): -4.8313 -4.8313 -4.8313 -4.8313 -2.3485 -2.3485 -2.3484 -2.3484 -2.1804 -2.1804 -1.2845 -1.2845 8.2867 8.2867 10.3221 10.3221 11.5873 11.5873 11.5955 11.5955 17.1925 17.1925 17.1967 17.1967 19.5044 19.5044 22.5300 22.5300 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -4.8313 -4.8313 -4.8313 -4.8313 -2.3485 -2.3485 -2.3485 -2.3485 -2.1803 -2.1803 -1.2860 -1.2860 8.2954 8.2954 10.3189 10.3189 11.5897 11.5897 11.5897 11.5897 17.1895 17.1895 17.1895 17.1895 19.5104 19.5104 22.5455 22.5455 k = 0.0000 0.0000 0.0000 ( 1743 PWs) bands (ev): -4.8313 -4.8313 -4.8313 -4.8313 -2.3485 -2.3485 -2.3485 -2.3485 -2.1803 -2.1803 -1.2860 -1.2860 8.2954 8.2954 10.3189 10.3189 11.5897 11.5897 11.5897 11.5897 17.1895 17.1895 17.1895 17.1895 19.5104 19.5104 22.5455 22.5455 k = 0.0065 0.0065 0.0065 ( 1722 PWs) bands (ev): -4.8313 -4.8313 -4.8313 -4.8313 -2.3485 -2.3485 -2.3484 -2.3484 -2.1804 -2.1804 -1.2845 -1.2845 8.2866 8.2866 10.3221 10.3221 11.5866 11.5866 11.5962 11.5962 17.1944 17.1944 17.1948 17.1948 19.5044 19.5044 22.5292 22.5293 k = 0.0130 0.0130 0.0130 ( 1704 PWs) bands (ev): -4.8313 -4.8313 -4.8313 -4.8313 -2.3484 -2.3484 -2.3482 -2.3482 -2.1807 -2.1807 -1.2799 -1.2799 8.2607 8.2607 10.3308 10.3308 11.5773 11.5773 11.6159 11.6159 17.2090 17.2090 17.2109 17.2109 19.4864 19.4864 22.4812 22.4812 k = 0.0195 0.0195 0.0195 ( 1704 PWs) bands (ev): -4.8312 -4.8312 -4.8312 -4.8312 -2.3483 -2.3483 -2.3479 -2.3479 -2.1812 -2.1812 -1.2724 -1.2724 8.2191 8.2191 10.3431 10.3431 11.5619 11.5619 11.6494 11.6494 17.2333 17.2333 17.2376 17.2376 19.4563 19.4563 22.4040 22.4040 k = 0.0260 0.0260 0.0260 ( 1698 PWs) bands (ev): -4.8311 -4.8311 -4.8310 -4.8310 -2.3481 -2.3481 -2.3474 -2.3474 -2.1819 -2.1819 -1.2617 -1.2617 8.1637 8.1637 10.3564 10.3564 11.5406 11.5406 11.6976 11.6976 17.2671 17.2671 17.2746 17.2746 19.4138 19.4138 22.3013 22.3013 k = 0.0325 0.0325 0.0325 ( 1698 PWs) bands (ev): -4.8309 -4.8309 -4.8308 -4.8308 -2.3479 -2.3479 -2.3469 -2.3469 -2.1828 -2.1828 -1.2480 -1.2480 8.0967 8.0967 10.3679 10.3679 11.5137 11.5137 11.7611 11.7611 17.3102 17.3102 17.3218 17.3218 19.3587 19.3587 22.1773 22.1773 k = 0.0390 0.0390 0.0390 ( 1698 PWs) bands (ev): -4.8308 -4.8308 -4.8306 -4.8306 -2.3476 -2.3476 -2.3462 -2.3462 -2.1840 -2.1840 -1.2313 -1.2313 8.0205 8.0205 10.3752 10.3752 11.4816 11.4816 11.8402 11.8402 17.3623 17.3623 17.3787 17.3787 19.2906 19.2906 22.0363 22.0363 k = 0.0455 0.0455 0.0455 ( 1698 PWs) bands (ev): -4.8306 -4.8306 -4.8304 -4.8304 -2.3473 -2.3473 -2.3453 -2.3453 -2.1854 -2.1854 -1.2114 -1.2114 7.9370 7.9370 10.3765 10.3765 11.4445 11.4445 11.9347 11.9347 17.4231 17.4231 17.4451 17.4451 19.2095 19.2095 21.8821 21.8821 k = 0.0519 0.0519 0.0519 ( 1692 PWs) bands (ev): -4.8303 -4.8303 -4.8301 -4.8301 -2.3470 -2.3470 -2.3444 -2.3444 -2.1870 -2.1870 -1.1884 -1.1884 7.8481 7.8481 10.3710 10.3710 11.4029 11.4029 12.0439 12.0439 17.4921 17.4921 17.5205 17.5205 19.1152 19.1152 21.7182 21.7182 k = 0.0584 0.0584 0.0584 ( 1692 PWs) bands (ev): -4.8301 -4.8301 -4.8298 -4.8298 -2.3467 -2.3467 -2.3433 -2.3433 -2.1888 -2.1888 -1.1623 -1.1623 7.7552 7.7552 10.3585 10.3585 11.3572 11.3572 12.1667 12.1667 17.5689 17.5689 17.6045 17.6045 19.0080 19.0080 21.5473 21.5473 k = 0.0649 0.0649 0.0649 ( 1680 PWs) bands (ev): -4.8298 -4.8298 -4.8295 -4.8295 -2.3463 -2.3463 -2.3421 -2.3421 -2.1909 -2.1909 -1.1331 -1.1331 7.6598 7.6598 10.3392 10.3392 11.3078 11.3078 12.3015 12.3015 17.6529 17.6529 17.6966 17.6966 18.8884 18.8884 21.3717 21.3717 k = 0.0714 0.0714 0.0714 ( 1680 PWs) bands (ev): -4.8295 -4.8295 -4.8291 -4.8291 -2.3459 -2.3459 -2.3407 -2.3407 -2.1933 -2.1933 -1.1007 -1.1007 7.5627 7.5627 10.3137 10.3137 11.2552 11.2552 12.4468 12.4468 17.7432 17.7432 17.7964 17.7964 18.7573 18.7573 21.1929 21.1929 k = 0.0779 0.0779 0.0779 ( 1680 PWs) bands (ev): -4.8291 -4.8291 -4.8288 -4.8288 -2.3455 -2.3455 -2.3393 -2.3393 -2.1959 -2.1959 -1.0651 -1.0651 7.4649 7.4649 10.2828 10.2828 11.1999 11.1999 12.6013 12.6013 17.8381 17.8381 17.9034 17.9034 18.6168 18.6168 21.0123 21.0123 k = 0.0844 0.0844 0.0844 ( 1686 PWs) bands (ev): -4.8288 -4.8288 -4.8284 -4.8284 -2.3451 -2.3451 -2.3377 -2.3377 -2.1988 -2.1988 -1.0263 -1.0263 7.3671 7.3671 10.2471 10.2471 11.1421 11.1421 12.7633 12.7633 17.9338 17.9338 18.0171 18.0171 18.4714 18.4714 20.8307 20.8307 k = 0.0909 0.0909 0.0909 ( 1686 PWs) bands (ev): -4.8284 -4.8284 -4.8280 -4.8280 -2.3447 -2.3447 -2.3361 -2.3361 -2.2019 -2.2019 -0.9843 -0.9843 7.2697 7.2697 10.2074 10.2074 11.0824 11.0824 12.9314 12.9314 18.0148 18.0148 18.1371 18.1371 18.3374 18.3374 20.6489 20.6489 k = 0.0974 0.0974 0.0974 ( 1686 PWs) bands (ev): -4.8280 -4.8280 -4.8276 -4.8276 -2.3443 -2.3443 -2.3343 -2.3343 -2.2053 -2.2053 -0.9392 -0.9392 7.1732 7.1732 10.1644 10.1644 11.0210 11.0210 13.1043 13.1043 18.0102 18.0102 18.2629 18.2629 18.2864 18.2864 20.4676 20.4676 k = 0.1039 0.1039 0.1039 ( 1680 PWs) bands (ev): -4.8275 -4.8275 -4.8272 -4.8272 -2.3439 -2.3439 -2.3324 -2.3324 -2.2089 -2.2089 -0.8908 -0.8908 7.0781 7.0781 10.1186 10.1186 10.9585 10.9585 13.2804 13.2804 17.8821 17.8821 18.3573 18.3573 18.3939 18.3939 20.2876 20.2876 k = 0.1104 0.1104 0.1104 ( 1674 PWs) bands (ev): -4.8271 -4.8271 -4.8268 -4.8268 -2.3434 -2.3434 -2.3303 -2.3303 -2.2127 -2.2127 -0.8393 -0.8393 6.9846 6.9846 10.0706 10.0706 10.8950 10.8950 13.4581 13.4581 17.7144 17.7144 18.4669 18.4669 18.5294 18.5294 20.1101 20.1101 k = 0.1169 0.1169 0.1169 ( 1677 PWs) bands (ev): -4.8266 -4.8266 -4.8264 -4.8264 -2.3429 -2.3429 -2.3282 -2.3282 -2.2168 -2.2168 -0.7845 -0.7845 6.8929 6.8929 10.0208 10.0208 10.8310 10.8310 13.6356 13.6356 17.5366 17.5366 18.5857 18.5857 18.6687 18.6687 19.9374 19.9374 k = 0.1234 0.1234 0.1234 ( 1683 PWs) bands (ev): -4.8262 -4.8262 -4.8260 -4.8260 -2.3424 -2.3424 -2.3260 -2.3260 -2.2211 -2.2211 -0.7267 -0.7267 6.8032 6.8032 9.9698 9.9698 10.7667 10.7667 13.8105 13.8105 17.3569 17.3569 18.7034 18.7034 18.8103 18.8103 19.7741 19.7741 k = 0.1299 0.1299 0.1299 ( 1683 PWs) bands (ev): -4.8257 -4.8257 -4.8257 -4.8257 -2.3419 -2.3419 -2.3237 -2.3237 -2.2256 -2.2256 -0.6656 -0.6656 6.7158 6.7158 9.9179 9.9179 10.7024 10.7024 13.9799 13.9799 17.1804 17.1804 18.8081 18.8081 18.9521 18.9521 19.6306 19.6306 k = 0.1364 0.1364 0.1364 ( 1686 PWs) bands (ev): -4.8253 -4.8253 -4.8252 -4.8252 -2.3414 -2.3414 -2.3213 -2.3213 -2.2303 -2.2303 -0.6015 -0.6015 6.6308 6.6308 9.8655 9.8655 10.6383 10.6383 14.1395 14.1395 17.0119 17.0119 18.8752 18.8752 19.0894 19.0894 19.5312 19.5312 k = 0.1429 0.1429 0.1429 ( 1683 PWs) bands (ev): -4.8250 -4.8250 -4.8247 -4.8247 -2.3408 -2.3408 -2.3188 -2.3188 -2.2352 -2.2352 -0.5342 -0.5342 6.5482 6.5482 9.8128 9.8128 10.5747 10.5747 14.2839 14.2839 16.8572 16.8572 18.8672 18.8672 19.2107 19.2107 19.5132 19.5132 k = 0.1494 0.1494 0.1494 ( 1683 PWs) bands (ev): -4.8246 -4.8246 -4.8242 -4.8242 -2.3402 -2.3402 -2.3162 -2.3162 -2.2402 -2.2402 -0.4639 -0.4639 6.4682 6.4682 9.7602 9.7602 10.5118 10.5118 14.4056 14.4056 16.7235 16.7235 18.7796 18.7796 19.2865 19.2865 19.5819 19.5819 k = 0.1558 0.1558 0.1558 ( 1683 PWs) bands (ev): -4.8243 -4.8243 -4.8237 -4.8237 -2.3395 -2.3395 -2.3136 -2.3136 -2.2454 -2.2454 -0.3905 -0.3905 6.3908 6.3908 9.7079 9.7079 10.4498 10.4498 14.4953 14.4953 16.6194 16.6194 18.6480 18.6480 19.2674 19.2674 19.7024 19.7024 k = 0.1623 0.1623 0.1623 ( 1683 PWs) bands (ev): -4.8241 -4.8241 -4.8232 -4.8232 -2.3388 -2.3388 -2.3108 -2.3108 -2.2507 -2.2507 -0.3142 -0.3142 6.3161 6.3161 9.6562 9.6562 10.3889 10.3889 14.5433 14.5433 16.5533 16.5533 18.4999 18.4999 19.1537 19.1537 19.8487 19.8487 k = 0.1688 0.1688 0.1688 ( 1665 PWs) bands (ev): -4.8238 -4.8238 -4.8227 -4.8227 -2.3380 -2.3380 -2.3080 -2.3080 -2.2560 -2.2560 -0.2348 -0.2348 6.2442 6.2442 9.6053 9.6053 10.3292 10.3292 14.5430 14.5430 16.5293 16.5293 18.3493 18.3493 18.9928 18.9928 20.0091 20.0091 k = 0.1753 0.1753 0.1753 ( 1665 PWs) bands (ev): -4.8236 -4.8236 -4.8222 -4.8222 -2.3372 -2.3372 -2.3051 -2.3051 -2.2614 -2.2614 -0.1527 -0.1527 6.1751 6.1751 9.5554 9.5554 10.2710 10.2710 14.4940 14.4940 16.5440 16.5440 18.2051 18.2051 18.8128 18.8128 20.1787 20.1787 k = 0.1818 0.1818 0.1818 ( 1659 PWs) bands (ev): -4.8233 -4.8233 -4.8217 -4.8217 -2.3364 -2.3364 -2.3022 -2.3022 -2.2669 -2.2669 -0.0676 -0.0676 6.1088 6.1088 9.5066 9.5066 10.2143 10.2143 14.4024 14.4024 16.5845 16.5845 18.0760 18.0760 18.6246 18.6246 20.3551 20.3551 k = 0.1883 0.1883 0.1883 ( 1659 PWs) bands (ev): -4.8232 -4.8232 -4.8212 -4.8212 -2.3356 -2.3356 -2.2992 -2.2992 -2.2723 -2.2723 0.0202 0.0202 6.0454 6.0454 9.4591 9.4591 10.1593 10.1593 14.2776 14.2776 16.6308 16.6308 17.9734 17.9734 18.4326 18.4326 20.5369 20.5369 k = 0.1948 0.1948 0.1948 ( 1662 PWs) bands (ev): -4.8230 -4.8230 -4.8207 -4.8207 -2.3348 -2.3348 -2.2961 -2.2961 -2.2777 -2.2777 0.1107 0.1107 5.9850 5.9850 9.4131 9.4131 10.1062 10.1062 14.1291 14.1291 16.6596 16.6596 17.9116 17.9116 18.2389 18.2389 20.7234 20.7234 k = 0.2013 0.2013 0.2013 ( 1659 PWs) bands (ev): -4.8228 -4.8228 -4.8202 -4.8202 -2.3341 -2.3341 -2.2930 -2.2930 -2.2829 -2.2829 0.2039 0.2039 5.9275 5.9275 9.3687 9.3687 10.0549 10.0549 13.9642 13.9642 16.6502 16.6502 17.9033 17.9033 18.0447 18.0447 20.9140 20.9140 k = 0.2078 0.2078 0.2078 ( 1665 PWs) bands (ev): -4.8227 -4.8227 -4.8198 -4.8198 -2.3335 -2.3335 -2.2899 -2.2899 -2.2879 -2.2879 0.2996 0.2996 5.8730 5.8730 9.3260 9.3260 10.0057 10.0057 13.7885 13.7885 16.5945 16.5945 17.8507 17.8507 17.9503 17.9503 21.1083 21.1083 k = 0.2143 0.2143 0.2143 ( 1659 PWs) bands (ev): -4.8226 -4.8226 -4.8193 -4.8193 -2.3332 -2.3332 -2.2925 -2.2925 -2.2867 -2.2867 0.3977 0.3977 5.8216 5.8216 9.2852 9.2852 9.9587 9.9587 13.6058 13.6058 16.4985 16.4985 17.6573 17.6573 18.0415 18.0415 21.3061 21.3061 k = 0.2208 0.2208 0.2208 ( 1665 PWs) bands (ev): -4.8225 -4.8225 -4.8189 -4.8189 -2.3334 -2.3334 -2.2966 -2.2966 -2.2835 -2.2835 0.4981 0.4981 5.7732 5.7732 9.2463 9.2463 9.9138 9.9138 13.4190 13.4190 16.3739 16.3739 17.4648 17.4648 18.1604 18.1604 21.5070 21.5070 k = 0.2273 0.2273 0.2273 ( 1659 PWs) bands (ev): -4.8224 -4.8224 -4.8185 -4.8185 -2.3343 -2.3343 -2.2998 -2.2998 -2.2803 -2.2803 0.6008 0.6008 5.7280 5.7280 9.2095 9.2095 9.8713 9.8713 13.2300 13.2300 16.2310 16.2310 17.2736 17.2736 18.2925 18.2925 21.7109 21.7109 k = 0.2338 0.2338 0.2338 ( 1665 PWs) bands (ev): -4.8224 -4.8224 -4.8181 -4.8181 -2.3360 -2.3360 -2.3019 -2.3019 -2.2771 -2.2771 0.7056 0.7056 5.6860 5.6860 9.1749 9.1749 9.8312 9.8312 13.0402 13.0402 16.0768 16.0768 17.0837 17.0837 18.4260 18.4260 21.9174 21.9174 k = 0.2403 0.2403 0.2403 ( 1665 PWs) bands (ev): -4.8223 -4.8223 -4.8178 -4.8178 -2.3387 -2.3387 -2.3030 -2.3030 -2.2739 -2.2739 0.8122 0.8122 5.6472 5.6472 9.1424 9.1424 9.7935 9.7935 12.8508 12.8508 15.9157 15.9157 16.8953 16.8953 18.5517 18.5517 22.1263 22.1263 k = 0.2468 0.2468 0.2468 ( 1658 PWs) bands (ev): -4.8223 -4.8223 -4.8174 -4.8174 -2.3422 -2.3422 -2.3030 -2.3030 -2.2706 -2.2706 0.9207 0.9207 5.6118 5.6118 9.1123 9.1123 9.7583 9.7583 12.6625 12.6625 15.7503 15.7503 16.7087 16.7087 18.6613 18.6613 22.3370 22.3370 k = 0.2532 0.2532 0.2532 ( 1658 PWs) bands (ev): -4.8223 -4.8223 -4.8171 -4.8171 -2.3464 -2.3464 -2.3021 -2.3021 -2.2674 -2.2674 1.0307 1.0307 5.5799 5.5799 9.0845 9.0845 9.7258 9.7258 12.4760 12.4760 15.5826 15.5826 16.5238 16.5238 18.7473 18.7473 22.5487 22.5487 k = 0.2597 0.2597 0.2597 ( 1658 PWs) bands (ev): -4.8222 -4.8222 -4.8168 -4.8168 -2.3510 -2.3510 -2.3006 -2.3006 -2.2642 -2.2642 1.1421 1.1421 5.5514 5.5514 9.0592 9.0592 9.6958 9.6958 12.2919 12.2919 15.4137 15.4137 16.3407 16.3407 18.8030 18.8030 22.7596 22.7596 k = 0.2662 0.2662 0.2662 ( 1664 PWs) bands (ev): -4.8222 -4.8222 -4.8166 -4.8166 -2.3560 -2.3560 -2.2986 -2.2986 -2.2609 -2.2609 1.2547 1.2547 5.5267 5.5267 9.0364 9.0364 9.6685 9.6685 12.1106 12.1106 15.2444 15.2444 16.1597 16.1597 18.8227 18.8227 22.9653 22.9653 k = 0.2727 0.2727 0.2727 ( 1664 PWs) bands (ev): -4.8222 -4.8222 -4.8163 -4.8163 -2.3610 -2.3610 -2.2963 -2.2963 -2.2578 -2.2578 1.3681 1.3681 5.5057 5.5057 9.0161 9.0161 9.6440 9.6440 11.9325 11.9325 15.0753 15.0753 15.9806 15.9806 18.8032 18.8032 23.1540 23.1540 k = 0.2792 0.2792 0.2792 ( 1670 PWs) bands (ev): -4.8221 -4.8221 -4.8161 -4.8161 -2.3662 -2.3662 -2.2936 -2.2936 -2.2546 -2.2546 1.4821 1.4821 5.4888 5.4888 8.9984 8.9984 9.6222 9.6222 11.7578 11.7578 14.9069 14.9069 15.8037 15.8037 18.7436 18.7436 23.3062 23.3062 k = 0.2857 0.2857 0.2857 ( 1667 PWs) bands (ev): -4.8221 -4.8221 -4.8159 -4.8159 -2.3713 -2.3713 -2.2907 -2.2907 -2.2515 -2.2515 1.5964 1.5964 5.4760 5.4760 8.9834 8.9834 9.6032 9.6032 11.5870 11.5870 14.7394 14.7394 15.6290 15.6290 18.6456 18.6456 23.4332 23.4332 k = 0.2922 0.2922 0.2922 ( 1673 PWs) bands (ev): -4.8221 -4.8221 -4.8157 -4.8157 -2.3765 -2.3765 -2.2875 -2.2875 -2.2484 -2.2484 1.7107 1.7107 5.4676 5.4676 8.9710 8.9710 9.5871 9.5871 11.4202 11.4202 14.5731 14.5731 15.4565 15.4565 18.5130 18.5130 23.5703 23.5703 k = 0.2987 0.2987 0.2987 ( 1673 PWs) bands (ev): -4.8220 -4.8220 -4.8156 -4.8156 -2.3815 -2.3815 -2.2842 -2.2842 -2.2453 -2.2453 1.8245 1.8245 5.4638 5.4638 8.9613 8.9613 9.5737 9.5737 11.2577 11.2577 14.4083 14.4083 15.2863 15.2863 18.3505 18.3505 23.7313 23.7313 k = 0.3052 0.3052 0.3052 ( 1673 PWs) bands (ev): -4.8219 -4.8219 -4.8155 -4.8155 -2.3865 -2.3865 -2.2807 -2.2807 -2.2423 -2.2423 1.9374 1.9374 5.4650 5.4650 8.9544 8.9544 9.5632 9.5632 11.0998 11.0998 14.2451 14.2451 15.1185 15.1185 18.1633 18.1633 23.9171 23.9171 k = 0.3117 0.3117 0.3117 ( 1673 PWs) bands (ev): -4.8219 -4.8219 -4.8154 -4.8154 -2.3914 -2.3914 -2.2771 -2.2771 -2.2394 -2.2394 2.0490 2.0490 5.4713 5.4713 8.9502 8.9502 9.5556 9.5556 10.9466 10.9466 14.0837 14.0837 14.9532 14.9532 17.9562 17.9562 24.1250 24.1250 k = 0.3182 0.3182 0.3182 ( 1661 PWs) bands (ev): -4.8218 -4.8218 -4.8153 -4.8153 -2.3962 -2.3962 -2.2734 -2.2734 -2.2365 -2.2365 2.1588 2.1588 5.4831 5.4831 8.9488 8.9488 9.5508 9.5508 10.7984 10.7984 13.9241 13.9241 14.7903 14.7903 17.7333 17.7333 24.3516 24.3516 k = 0.3247 0.3247 0.3247 ( 1667 PWs) bands (ev): -4.8217 -4.8217 -4.8153 -4.8153 -2.4009 -2.4009 -2.2696 -2.2696 -2.2337 -2.2337 2.2663 2.2663 5.5007 5.5007 8.9502 8.9502 9.5490 9.5490 10.6554 10.6554 13.7665 13.7665 14.6301 14.6301 17.4981 17.4981 24.5936 24.5936 k = 0.3312 0.3312 0.3312 ( 1673 PWs) bands (ev): -4.8216 -4.8216 -4.8153 -4.8153 -2.4054 -2.4054 -2.2657 -2.2657 -2.2310 -2.2310 2.3710 2.3710 5.5245 5.5245 8.9544 8.9544 9.5499 9.5499 10.5178 10.5178 13.6109 13.6109 14.4724 14.4724 17.2535 17.2535 24.8481 24.8481 k = 0.3377 0.3377 0.3377 ( 1673 PWs) bands (ev): -4.8214 -4.8214 -4.8153 -4.8153 -2.4098 -2.4098 -2.2618 -2.2618 -2.2283 -2.2283 2.4722 2.4722 5.5546 5.5546 8.9614 8.9614 9.5537 9.5537 10.3858 10.3858 13.4575 13.4575 14.3175 14.3175 17.0018 17.0018 25.1127 25.1127 k = 0.3442 0.3442 0.3442 ( 1664 PWs) bands (ev): -4.8213 -4.8213 -4.8153 -4.8153 -2.4141 -2.4141 -2.2578 -2.2578 -2.2257 -2.2257 2.5696 2.5696 5.5914 5.5914 8.9711 8.9711 9.5603 9.5603 10.2598 10.2598 13.3063 13.3063 14.1653 14.1653 16.7450 16.7450 25.3851 25.3851 k = 0.3506 0.3506 0.3506 ( 1676 PWs) bands (ev): -4.8211 -4.8211 -4.8153 -4.8153 -2.4182 -2.4182 -2.2537 -2.2537 -2.2232 -2.2232 2.6625 2.6625 5.6350 5.6350 8.9837 8.9837 9.5698 9.5698 10.1400 10.1400 13.1575 13.1575 14.0160 14.0160 16.4846 16.4846 25.6635 25.6635 k = 0.3571 0.3571 0.3571 ( 1670 PWs) bands (ev): -4.8210 -4.8210 -4.8154 -4.8154 -2.4221 -2.4221 -2.2497 -2.2497 -2.2208 -2.2208 2.7506 2.7506 5.6857 5.6857 8.9990 8.9990 9.5819 9.5819 10.0267 10.0267 13.0109 13.0109 13.8696 13.8696 16.2218 16.2218 25.9460 25.9460 k = 0.3636 0.3636 0.3636 ( 1670 PWs) bands (ev): -4.8208 -4.8208 -4.8155 -4.8155 -2.4258 -2.4258 -2.2457 -2.2457 -2.2184 -2.2184 2.8335 2.8335 5.7432 5.7432 9.0171 9.0171 9.5967 9.5967 9.9201 9.9201 12.8668 12.8668 13.7263 13.7263 15.9578 15.9578 26.2310 26.2310 k = 0.3701 0.3701 0.3701 ( 1670 PWs) bands (ev): -4.8206 -4.8206 -4.8155 -4.8155 -2.4294 -2.4294 -2.2417 -2.2417 -2.2162 -2.2162 2.9108 2.9108 5.8076 5.8076 9.0378 9.0378 9.6142 9.6142 9.8208 9.8208 12.7252 12.7252 13.5861 13.5861 15.6934 15.6934 26.5169 26.5169 k = 0.3766 0.3766 0.3766 ( 1670 PWs) bands (ev): -4.8204 -4.8204 -4.8156 -4.8156 -2.4328 -2.4328 -2.2378 -2.2378 -2.2141 -2.2141 2.9824 2.9824 5.8785 5.8785 9.0612 9.0612 9.6342 9.6342 9.7290 9.7290 12.5861 12.5861 13.4492 13.4492 15.4295 15.4295 26.8021 26.8021 k = 0.3831 0.3831 0.3831 ( 1667 PWs) bands (ev): -4.8202 -4.8202 -4.8157 -4.8157 -2.4360 -2.4360 -2.2339 -2.2339 -2.2120 -2.2120 3.0482 3.0482 5.9553 5.9553 9.0871 9.0871 9.6454 9.6454 9.6567 9.6567 12.4495 12.4495 13.3156 13.3156 15.1668 15.1668 27.0852 27.0852 k = 0.3896 0.3896 0.3896 ( 1667 PWs) bands (ev): -4.8200 -4.8200 -4.8159 -4.8159 -2.4391 -2.4391 -2.2301 -2.2301 -2.2101 -2.2101 3.1082 3.1082 6.0375 6.0375 9.1155 9.1155 9.5703 9.5703 9.6814 9.6814 12.3155 12.3155 13.1856 13.1856 14.9060 14.9060 27.3649 27.3649 k = 0.3961 0.3961 0.3961 ( 1661 PWs) bands (ev): -4.8198 -4.8198 -4.8160 -4.8160 -2.4419 -2.4419 -2.2264 -2.2264 -2.2082 -2.2082 3.1626 3.1626 6.1241 6.1241 9.1462 9.1462 9.5046 9.5046 9.7084 9.7084 12.1841 12.1841 13.0593 13.0593 14.6477 14.6477 27.6403 27.6403 k = 0.4026 0.4026 0.4026 ( 1655 PWs) bands (ev): -4.8195 -4.8195 -4.8161 -4.8161 -2.4446 -2.4446 -2.2229 -2.2229 -2.2065 -2.2065 3.2115 3.2115 6.2139 6.2139 9.1790 9.1790 9.4490 9.4490 9.7375 9.7375 12.0553 12.0553 12.9368 12.9368 14.3927 14.3927 27.9108 27.9108 k = 0.4091 0.4091 0.4091 ( 1655 PWs) bands (ev): -4.8193 -4.8193 -4.8162 -4.8162 -2.4471 -2.4471 -2.2194 -2.2194 -2.2049 -2.2049 3.2552 3.2552 6.3059 6.3059 9.2132 9.2132 9.4047 9.4047 9.7683 9.7683 11.9291 11.9291 12.8184 12.8184 14.1415 14.1415 28.1762 28.1762 k = 0.4156 0.4156 0.4156 ( 1655 PWs) bands (ev): -4.8191 -4.8191 -4.8164 -4.8164 -2.4494 -2.4494 -2.2162 -2.2162 -2.2033 -2.2033 3.2940 3.2940 6.3985 6.3985 9.2475 9.2475 9.3737 9.3737 9.8008 9.8008 11.8055 11.8055 12.7044 12.7044 13.8951 13.8951 28.4362 28.4362 k = 0.4221 0.4221 0.4221 ( 1661 PWs) bands (ev): -4.8189 -4.8189 -4.8165 -4.8165 -2.4516 -2.4516 -2.2131 -2.2131 -2.2019 -2.2019 3.3283 3.3283 6.4902 6.4902 9.2777 9.2777 9.3610 9.3610 9.8346 9.8346 11.6843 11.6843 12.5950 12.5950 13.6541 13.6541 28.6906 28.6906 k = 0.4286 0.4286 0.4286 ( 1661 PWs) bands (ev): -4.8187 -4.8187 -4.8166 -4.8166 -2.4536 -2.4536 -2.2101 -2.2101 -2.2006 -2.2006 3.3583 3.3583 6.5794 6.5794 9.2965 9.2965 9.3744 9.3744 9.8693 9.8693 11.5655 11.5655 12.4906 12.4906 13.4197 13.4197 28.9389 28.9389 k = 0.4351 0.4351 0.4351 ( 1661 PWs) bands (ev): -4.8185 -4.8185 -4.8168 -4.8168 -2.4553 -2.4553 -2.2074 -2.2074 -2.1994 -2.1994 3.3845 3.3845 6.6645 6.6645 9.3087 9.3087 9.4094 9.4094 9.9047 9.9047 11.4489 11.4489 12.3916 12.3916 13.1931 13.1931 29.1805 29.1805 k = 0.4416 0.4416 0.4416 ( 1655 PWs) bands (ev): -4.8183 -4.8183 -4.8169 -4.8169 -2.4570 -2.4570 -2.2049 -2.2049 -2.1983 -2.1983 3.4072 3.4072 6.7440 6.7440 9.3257 9.3257 9.4549 9.4549 9.9402 9.9402 11.3341 11.3341 12.2986 12.2986 12.9756 12.9756 29.4142 29.4142 k = 0.4481 0.4481 0.4481 ( 1664 PWs) bands (ev): -4.8181 -4.8181 -4.8170 -4.8170 -2.4584 -2.4584 -2.2026 -2.2026 -2.1974 -2.1974 3.4267 3.4267 6.8166 6.8166 9.3512 9.3512 9.5070 9.5070 9.9752 9.9752 11.2206 11.2206 12.2120 12.2120 12.7692 12.7692 29.6385 29.6385 k = 0.4545 0.4545 0.4545 ( 1658 PWs) bands (ev): -4.8180 -4.8180 -4.8171 -4.8171 -2.4597 -2.4597 -2.2006 -2.2006 -2.1965 -2.1965 3.4433 3.4433 6.8812 6.8812 9.3844 9.3844 9.5658 9.5658 10.0092 10.0092 11.1080 11.1080 12.1325 12.1325 12.5759 12.5759 29.8513 29.8513 k = 0.4610 0.4610 0.4610 ( 1658 PWs) bands (ev): -4.8178 -4.8178 -4.8172 -4.8172 -2.4608 -2.4608 -2.1988 -2.1988 -2.1958 -2.1958 3.4571 3.4571 6.9371 6.9371 9.4225 9.4225 9.6326 9.6326 10.0413 10.0413 10.9955 10.9955 12.0609 12.0609 12.3985 12.3985 30.0499 30.0499 k = 0.4675 0.4675 0.4675 ( 1652 PWs) bands (ev): -4.8177 -4.8177 -4.8173 -4.8173 -2.4617 -2.4617 -2.1972 -2.1972 -2.1951 -2.1951 3.4685 3.4685 6.9839 6.9839 9.4616 9.4616 9.7093 9.7093 10.0707 10.0707 10.8823 10.8823 11.9981 11.9981 12.2400 12.2400 30.2310 30.2310 k = 0.4740 0.4740 0.4740 ( 1640 PWs) bands (ev): -4.8176 -4.8176 -4.8173 -4.8173 -2.4624 -2.4624 -2.1960 -2.1960 -2.1946 -2.1946 3.4775 3.4775 7.0217 7.0217 9.4980 9.4980 9.7965 9.7965 10.0965 10.0965 10.7679 10.7679 11.9449 11.9449 12.1039 12.1039 30.3903 30.3903 k = 0.4805 0.4805 0.4805 ( 1640 PWs) bands (ev): -4.8175 -4.8175 -4.8174 -4.8174 -2.4630 -2.4630 -2.1950 -2.1950 -2.1942 -2.1942 3.4844 3.4844 7.0506 7.0506 9.5288 9.5288 9.8934 9.8934 10.1179 10.1179 10.6524 10.6524 11.9023 11.9023 11.9936 11.9936 30.5228 30.5228 k = 0.4870 0.4870 0.4870 ( 1640 PWs) bands (ev): -4.8175 -4.8175 -4.8174 -4.8174 -2.4634 -2.4634 -2.1943 -2.1943 -2.1939 -2.1939 3.4892 3.4892 7.0710 7.0710 9.5521 9.5521 9.9962 9.9962 10.1339 10.1339 10.5380 10.5380 11.8711 11.8711 11.9123 11.9123 30.6230 30.6230 k = 0.4935 0.4935 0.4935 ( 1640 PWs) bands (ev): -4.8174 -4.8174 -4.8174 -4.8174 -2.4637 -2.4637 -2.1938 -2.1938 -2.1937 -2.1937 3.4921 3.4921 7.0830 7.0830 9.5665 9.5665 10.0945 10.0945 10.1438 10.1438 10.4335 10.4335 11.8521 11.8521 11.8624 11.8624 30.6858 30.6858 k = 0.5000 0.5000 0.5000 ( 1640 PWs) bands (ev): -4.8174 -4.8174 -4.8174 -4.8174 -2.4638 -2.4638 -2.1937 -2.1937 -2.1937 -2.1937 3.4931 3.4931 7.0870 7.0870 9.5714 9.5714 10.1472 10.1472 10.1472 10.1472 10.3789 10.3789 11.8457 11.8457 11.8457 11.8457 30.7072 30.7072 k = 0.5000 0.5000 0.5000 ( 1640 PWs) bands (ev): -4.8174 -4.8174 -4.8174 -4.8174 -2.4638 -2.4638 -2.1937 -2.1937 -2.1937 -2.1937 3.4931 3.4931 7.0870 7.0870 9.5714 9.5714 10.1472 10.1472 10.1472 10.1472 10.3789 10.3789 11.8457 11.8457 11.8457 11.8457 30.7072 30.7072 k = 0.4921 0.5000 0.4921 ( 1640 PWs) bands (ev): -4.8174 -4.8174 -4.8174 -4.8174 -2.4637 -2.4637 -2.1938 -2.1938 -2.1937 -2.1937 3.4921 3.4921 7.0830 7.0830 9.5665 9.5665 10.0942 10.0942 10.1444 10.1444 10.4333 10.4333 11.8527 11.8527 11.8617 11.8617 30.6858 30.6858 k = 0.4841 0.5000 0.4841 ( 1640 PWs) bands (ev): -4.8175 -4.8175 -4.8174 -4.8174 -2.4634 -2.4634 -2.1943 -2.1943 -2.1939 -2.1939 3.4893 3.4893 7.0711 7.0711 9.5519 9.5519 9.9940 9.9940 10.1369 10.1369 10.5375 10.5375 11.8741 11.8741 11.9088 11.9088 30.6221 30.6221 k = 0.4762 0.5000 0.4762 ( 1640 PWs) bands (ev): -4.8175 -4.8175 -4.8174 -4.8174 -2.4630 -2.4630 -2.1950 -2.1950 -2.1941 -2.1941 3.4845 3.4845 7.0511 7.0511 9.5280 9.5280 9.8864 9.8864 10.1270 10.1270 10.6511 10.6511 11.9104 11.9104 11.9845 11.9845 30.5178 30.5178 k = 0.4683 0.5000 0.4683 ( 1640 PWs) bands (ev): -4.8176 -4.8176 -4.8173 -4.8173 -2.4624 -2.4624 -2.1961 -2.1961 -2.1945 -2.1945 3.4777 3.4777 7.0228 7.0228 9.4956 9.4956 9.7804 9.7804 10.1177 10.1177 10.7641 10.7641 11.9624 11.9624 12.0854 12.0854 30.3762 30.3762 k = 0.4603 0.5000 0.4603 ( 1652 PWs) bands (ev): -4.8177 -4.8177 -4.8172 -4.8172 -2.4617 -2.4617 -2.1974 -2.1974 -2.1950 -2.1950 3.4689 3.4689 6.9862 6.9862 9.4562 9.4562 9.6793 9.6793 10.1112 10.1112 10.8725 10.8725 12.0310 12.0310 12.2079 12.2079 30.2023 30.2023 k = 0.4524 0.5000 0.4524 ( 1658 PWs) bands (ev): -4.8178 -4.8178 -4.8172 -4.8172 -2.4608 -2.4608 -2.1990 -2.1990 -2.1955 -2.1955 3.4580 3.4580 6.9412 6.9412 9.4118 9.4118 9.5844 9.5844 10.1089 10.1089 10.9741 10.9741 12.1166 12.1166 12.3487 12.3487 30.0019 30.0019 k = 0.4444 0.5000 0.4444 ( 1662 PWs) bands (ev): -4.8180 -4.8180 -4.8171 -4.8171 -2.4597 -2.4597 -2.2008 -2.2008 -2.1962 -2.1962 3.4449 3.4449 6.8877 6.8877 9.3647 9.3647 9.4968 9.4968 10.1114 10.1114 11.0682 11.0682 12.2190 12.2190 12.5051 12.5051 29.7810 29.7810 k = 0.4365 0.5000 0.4365 ( 1662 PWs) bands (ev): -4.8182 -4.8182 -4.8170 -4.8170 -2.4585 -2.4585 -2.2029 -2.2029 -2.1969 -2.1969 3.4295 3.4295 6.8259 6.8259 9.3163 9.3163 9.4181 9.4181 10.1188 10.1188 11.1547 11.1547 12.3374 12.3374 12.6748 12.6748 29.5444 29.5444 k = 0.4286 0.5000 0.4286 ( 1660 PWs) bands (ev): -4.8183 -4.8183 -4.8169 -4.8169 -2.4571 -2.4571 -2.2052 -2.2052 -2.1978 -2.1978 3.4117 3.4117 6.7560 6.7560 9.2662 9.2662 9.3508 9.3508 10.1308 10.1308 11.2346 11.2346 12.4703 12.4703 12.8558 12.8558 29.2963 29.2963 k = 0.4206 0.5000 0.4206 ( 1658 PWs) bands (ev): -4.8185 -4.8185 -4.8168 -4.8168 -2.4556 -2.4556 -2.2078 -2.2078 -2.1987 -2.1987 3.3914 3.3914 6.6785 6.6785 9.2131 9.2131 9.2982 9.2982 10.1472 10.1472 11.3093 11.3093 12.6160 12.6160 13.0468 13.0468 29.0396 29.0396 k = 0.4127 0.5000 0.4127 ( 1662 PWs) bands (ev): -4.8187 -4.8187 -4.8167 -4.8167 -2.4539 -2.4539 -2.2105 -2.2105 -2.1997 -2.1997 3.3685 3.3685 6.5939 6.5939 9.1580 9.1580 9.2607 9.2607 10.1674 10.1674 11.3802 11.3802 12.7726 12.7726 13.2465 13.2465 28.7768 28.7768 k = 0.4048 0.5000 0.4048 ( 1658 PWs) bands (ev): -4.8189 -4.8189 -4.8166 -4.8166 -2.4521 -2.4521 -2.2135 -2.2135 -2.2009 -2.2009 3.3429 3.3429 6.5031 6.5031 9.1041 9.1041 9.2356 9.2356 10.1914 10.1914 11.4487 11.4487 12.9383 12.9383 13.4538 13.4538 28.5095 28.5095 k = 0.3968 0.5000 0.3968 ( 1658 PWs) bands (ev): -4.8192 -4.8192 -4.8165 -4.8165 -2.4501 -2.4501 -2.2166 -2.2166 -2.2021 -2.2021 3.3147 3.3147 6.4066 6.4066 9.0544 9.0544 9.2207 9.2207 10.2188 10.2188 11.5160 11.5160 13.1118 13.1118 13.6680 13.6680 28.2392 28.2392 k = 0.3889 0.5000 0.3889 ( 1654 PWs) bands (ev): -4.8194 -4.8194 -4.8164 -4.8164 -2.4480 -2.4480 -2.2198 -2.2198 -2.2033 -2.2033 3.2836 3.2836 6.3055 6.3055 9.0101 9.0101 9.2148 9.2148 10.2495 10.2495 11.5830 11.5830 13.2917 13.2917 13.8883 13.8883 27.9668 27.9668 k = 0.3810 0.5000 0.3810 ( 1662 PWs) bands (ev): -4.8196 -4.8196 -4.8163 -4.8163 -2.4458 -2.4458 -2.2232 -2.2232 -2.2047 -2.2047 3.2496 3.2496 6.2005 6.2005 8.9720 8.9720 9.2171 9.2171 10.2832 10.2832 11.6505 11.6505 13.4771 13.4771 14.1142 14.1142 27.6932 27.6932 k = 0.3730 0.5000 0.3730 ( 1662 PWs) bands (ev): -4.8198 -4.8198 -4.8162 -4.8162 -2.4434 -2.4434 -2.2267 -2.2267 -2.2062 -2.2062 3.2128 3.2128 6.0924 6.0924 8.9407 8.9407 9.2270 9.2270 10.3200 10.3200 11.7191 11.7191 13.6671 13.6671 14.3451 14.3451 27.4192 27.4192 k = 0.3651 0.5000 0.3651 ( 1670 PWs) bands (ev): -4.8201 -4.8201 -4.8161 -4.8161 -2.4410 -2.4410 -2.2303 -2.2303 -2.2077 -2.2077 3.1732 3.1732 5.9819 5.9819 8.9165 8.9165 9.2439 9.2439 10.3596 10.3596 11.7892 11.7892 13.8609 13.8609 14.5806 14.5806 27.1453 27.1453 k = 0.3571 0.5000 0.3571 ( 1670 PWs) bands (ev): -4.8203 -4.8203 -4.8160 -4.8160 -2.4384 -2.4384 -2.2339 -2.2339 -2.2093 -2.2093 3.1307 3.1307 5.8697 5.8697 8.8994 8.8994 9.2676 9.2676 10.4020 10.4020 11.8611 11.8611 14.0580 14.0580 14.8201 14.8201 26.8720 26.8720 k = 0.3492 0.5000 0.3492 ( 1670 PWs) bands (ev): -4.8205 -4.8205 -4.8160 -4.8160 -2.4357 -2.4357 -2.2375 -2.2375 -2.2110 -2.2110 3.0855 3.0855 5.7565 5.7565 8.8896 8.8896 9.2975 9.2975 10.4472 10.4472 11.9350 11.9350 14.2578 14.2578 15.0634 15.0634 26.5999 26.5999 k = 0.3413 0.5000 0.3413 ( 1670 PWs) bands (ev): -4.8208 -4.8208 -4.8159 -4.8159 -2.4329 -2.4329 -2.2411 -2.2411 -2.2128 -2.2128 3.0376 3.0376 5.6428 5.6428 8.8873 8.8873 9.3332 9.3332 10.4951 10.4951 12.0112 12.0112 14.4597 14.4597 15.3101 15.3101 26.3293 26.3293 k = 0.3333 0.5000 0.3333 ( 1662 PWs) bands (ev): -4.8210 -4.8210 -4.8159 -4.8159 -2.4300 -2.4300 -2.2447 -2.2447 -2.2146 -2.2146 2.9872 2.9872 5.5291 5.5291 8.8923 8.8923 9.3745 9.3745 10.5456 10.5456 12.0898 12.0898 14.6633 14.6633 15.5598 15.5598 26.0605 26.0605 k = 0.3254 0.5000 0.3254 ( 1674 PWs) bands (ev): -4.8212 -4.8212 -4.8159 -4.8159 -2.4271 -2.4271 -2.2483 -2.2483 -2.2164 -2.2164 2.9343 2.9343 5.4157 5.4157 8.9046 8.9046 9.4210 9.4210 10.5987 10.5987 12.1707 12.1707 14.8679 14.8679 15.8120 15.8120 25.7940 25.7940 k = 0.3175 0.5000 0.3175 ( 1674 PWs) bands (ev): -4.8215 -4.8215 -4.8158 -4.8158 -2.4241 -2.4241 -2.2518 -2.2518 -2.2184 -2.2184 2.8792 2.8792 5.3032 5.3032 8.9242 8.9242 9.4726 9.4726 10.6544 10.6544 12.2542 12.2542 15.0731 15.0731 16.0665 16.0665 25.5300 25.5300 k = 0.3095 0.5000 0.3095 ( 1674 PWs) bands (ev): -4.8217 -4.8217 -4.8158 -4.8158 -2.4210 -2.4210 -2.2552 -2.2552 -2.2204 -2.2204 2.8220 2.8220 5.1917 5.1917 8.9510 8.9510 9.5290 9.5290 10.7126 10.7126 12.3402 12.3402 15.2782 15.2782 16.3228 16.3228 25.2687 25.2687 k = 0.3016 0.5000 0.3016 ( 1682 PWs) bands (ev): -4.8219 -4.8219 -4.8158 -4.8158 -2.4179 -2.4179 -2.2586 -2.2586 -2.2224 -2.2224 2.7629 2.7629 5.0817 5.0817 8.9848 8.9848 9.5899 9.5899 10.7733 10.7733 12.4287 12.4287 15.4826 15.4826 16.5805 16.5805 25.0104 25.0104 k = 0.2937 0.5000 0.2937 ( 1678 PWs) bands (ev): -4.8222 -4.8222 -4.8158 -4.8158 -2.4148 -2.4148 -2.2617 -2.2617 -2.2245 -2.2245 2.7021 2.7021 4.9733 4.9733 9.0255 9.0255 9.6553 9.6553 10.8365 10.8365 12.5197 12.5197 15.6855 15.6855 16.8390 16.8390 24.7551 24.7551 k = 0.2857 0.5000 0.2857 ( 1674 PWs) bands (ev): -4.8224 -4.8224 -4.8158 -4.8158 -2.4117 -2.4117 -2.2647 -2.2647 -2.2266 -2.2266 2.6398 2.6398 4.8667 4.8667 9.0729 9.0729 9.7250 9.7250 10.9021 10.9021 12.6132 12.6132 15.8861 15.8861 17.0977 17.0977 24.5028 24.5028 k = 0.2778 0.5000 0.2778 ( 1674 PWs) bands (ev): -4.8227 -4.8227 -4.8157 -4.8157 -2.4085 -2.4085 -2.2675 -2.2675 -2.2287 -2.2287 2.5763 2.5763 4.7622 4.7622 9.1268 9.1268 9.7989 9.7989 10.9701 10.9701 12.7091 12.7091 16.0834 16.0834 17.3558 17.3558 24.2534 24.2534 k = 0.2698 0.5000 0.2698 ( 1674 PWs) bands (ev): -4.8230 -4.8230 -4.8157 -4.8157 -2.4054 -2.4054 -2.2701 -2.2701 -2.2309 -2.2309 2.5117 2.5117 4.6598 4.6598 9.1870 9.1870 9.8768 9.8768 11.0405 11.0405 12.8074 12.8074 16.2763 16.2763 17.6125 17.6125 24.0067 24.0067 k = 0.2619 0.5000 0.2619 ( 1674 PWs) bands (ev): -4.8233 -4.8233 -4.8156 -4.8156 -2.4023 -2.4023 -2.2725 -2.2725 -2.2331 -2.2331 2.4463 2.4463 4.5598 4.5598 9.2534 9.2534 9.9587 9.9587 11.1131 11.1131 12.9080 12.9080 16.4635 16.4635 17.8667 17.8667 23.7624 23.7624 k = 0.2540 0.5000 0.2540 ( 1674 PWs) bands (ev): -4.8236 -4.8236 -4.8155 -4.8155 -2.3993 -2.3993 -2.2747 -2.2747 -2.2353 -2.2353 2.3803 2.3803 4.4623 4.4623 9.3257 9.3257 10.0444 10.0444 11.1881 11.1881 13.0108 13.0108 16.6433 16.6433 18.1168 18.1168 23.5203 23.5203 k = 0.2460 0.5000 0.2460 ( 1674 PWs) bands (ev): -4.8240 -4.8240 -4.8153 -4.8153 -2.3963 -2.3963 -2.2766 -2.2766 -2.2375 -2.2375 2.3139 2.3139 4.3673 4.3673 9.4038 9.4038 10.1339 10.1339 11.2653 11.2653 13.1157 13.1157 16.8142 16.8142 18.3610 18.3610 23.2802 23.2802 k = 0.2381 0.5000 0.2381 ( 1674 PWs) bands (ev): -4.8244 -4.8244 -4.8151 -4.8151 -2.3934 -2.3934 -2.2782 -2.2782 -2.2397 -2.2397 2.2474 2.2474 4.2750 4.2750 9.4874 9.4874 10.2272 10.2272 11.3447 11.3447 13.2226 13.2226 16.9739 16.9739 18.5970 18.5970 23.0422 23.0422 k = 0.2302 0.5000 0.2302 ( 1674 PWs) bands (ev): -4.8249 -4.8249 -4.8149 -4.8149 -2.3906 -2.3906 -2.2795 -2.2795 -2.2419 -2.2419 2.1809 2.1809 4.1854 4.1854 9.5763 9.5763 10.3240 10.3240 11.4262 11.4262 13.3314 13.3314 17.1203 17.1203 18.8216 18.8216 22.8064 22.8064 k = 0.2222 0.5000 0.2222 ( 1674 PWs) bands (ev): -4.8254 -4.8254 -4.8146 -4.8146 -2.3879 -2.3879 -2.2805 -2.2805 -2.2440 -2.2440 2.1146 2.1146 4.0986 4.0986 9.6704 9.6704 10.4244 10.4244 11.5097 11.5097 13.4420 13.4420 17.2509 17.2509 19.0307 19.0307 22.5731 22.5731 k = 0.2143 0.5000 0.2143 ( 1682 PWs) bands (ev): -4.8259 -4.8259 -4.8143 -4.8143 -2.3853 -2.3853 -2.2813 -2.2813 -2.2462 -2.2462 2.0488 2.0488 4.0147 4.0147 9.7694 9.7694 10.5283 10.5283 11.5953 11.5953 13.5542 13.5542 17.3631 17.3631 19.2191 19.2191 22.3425 22.3425 k = 0.2063 0.5000 0.2063 ( 1674 PWs) bands (ev): -4.8264 -4.8264 -4.8140 -4.8140 -2.3829 -2.3829 -2.2817 -2.2817 -2.2483 -2.2483 1.9836 1.9836 3.9337 3.9337 9.8733 9.8733 10.6355 10.6355 11.6829 11.6829 13.6678 13.6678 17.4543 17.4543 19.3805 19.3805 22.1148 22.1148 k = 0.1984 0.5000 0.1984 ( 1674 PWs) bands (ev): -4.8270 -4.8270 -4.8136 -4.8136 -2.3806 -2.3806 -2.2818 -2.2818 -2.2503 -2.2503 1.9192 1.9192 3.8557 3.8557 9.9817 9.9817 10.7461 10.7461 11.7722 11.7722 13.7825 13.7825 17.5224 17.5224 19.5079 19.5079 21.8903 21.8903 k = 0.1905 0.5000 0.1905 ( 1678 PWs) bands (ev): -4.8277 -4.8277 -4.8132 -4.8132 -2.3785 -2.3785 -2.2816 -2.2816 -2.2523 -2.2523 1.8558 1.8558 3.7806 3.7806 10.0945 10.0945 10.8598 10.8598 11.8634 11.8634 13.8983 13.8983 17.5655 17.5655 19.5946 19.5946 21.6691 21.6691 k = 0.1825 0.5000 0.1825 ( 1668 PWs) bands (ev): -4.8283 -4.8283 -4.8128 -4.8128 -2.3765 -2.3765 -2.2811 -2.2811 -2.2542 -2.2542 1.7936 1.7936 3.7086 3.7086 10.2115 10.2115 10.9767 10.9767 11.9562 11.9562 14.0147 14.0147 17.5828 17.5828 19.6356 19.6356 21.4513 21.4513 k = 0.1746 0.5000 0.1746 ( 1664 PWs) bands (ev): -4.8289 -4.8289 -4.8123 -4.8123 -2.3747 -2.3747 -2.2803 -2.2803 -2.2560 -2.2560 1.7327 1.7327 3.6396 3.6396 10.3326 10.3326 11.0965 11.0965 12.0506 12.0506 14.1316 14.1316 17.5743 17.5743 19.6296 19.6296 21.2370 21.2370 k = 0.1667 0.5000 0.1667 ( 1664 PWs) bands (ev): -4.8296 -4.8296 -4.8118 -4.8118 -2.3731 -2.3731 -2.2792 -2.2792 -2.2577 -2.2577 1.6732 1.6732 3.5737 3.5737 10.4575 10.4575 11.2192 11.2192 12.1464 12.1464 14.2484 14.2484 17.5407 17.5407 19.5791 19.5791 21.0265 21.0265 k = 0.1587 0.5000 0.1587 ( 1664 PWs) bands (ev): -4.8303 -4.8303 -4.8113 -4.8113 -2.3717 -2.3717 -2.2780 -2.2780 -2.2593 -2.2593 1.6155 1.6155 3.5108 3.5108 10.5862 10.5862 11.3446 11.3446 12.2436 12.2436 14.3647 14.3647 17.4840 17.4840 19.4899 19.4899 20.8200 20.8200 k = 0.1508 0.5000 0.1508 ( 1668 PWs) bands (ev): -4.8310 -4.8310 -4.8108 -4.8108 -2.3705 -2.3705 -2.2764 -2.2764 -2.2608 -2.2608 1.5595 1.5595 3.4510 3.4510 10.7183 10.7183 11.4724 11.4724 12.3420 12.3420 14.4800 14.4800 17.4066 17.4066 19.3695 19.3695 20.6177 20.6177 k = 0.1429 0.5000 0.1429 ( 1672 PWs) bands (ev): -4.8316 -4.8316 -4.8103 -4.8103 -2.3694 -2.3694 -2.2748 -2.2748 -2.2622 -2.2622 1.5054 1.5054 3.3943 3.3943 10.8537 10.8537 11.6026 11.6026 12.4415 12.4415 14.5936 14.5936 17.3112 17.3112 19.2251 19.2251 20.4201 20.4201 k = 0.1349 0.5000 0.1349 ( 1668 PWs) bands (ev): -4.8323 -4.8323 -4.8097 -4.8097 -2.3685 -2.3685 -2.2730 -2.2730 -2.2633 -2.2633 1.4534 1.4534 3.3408 3.3408 10.9923 10.9923 11.7347 11.7347 12.5419 12.5419 14.7045 14.7045 17.2009 17.2009 19.0630 19.0630 20.2276 20.2276 k = 0.1270 0.5000 0.1270 ( 1668 PWs) bands (ev): -4.8330 -4.8330 -4.8092 -4.8092 -2.3677 -2.3677 -2.2712 -2.2712 -2.2642 -2.2642 1.4036 1.4036 3.2903 3.2903 11.1336 11.1336 11.8686 11.8686 12.6431 12.6431 14.8117 14.8117 17.0791 17.0791 18.8886 18.8886 20.0406 20.0406 k = 0.1190 0.5000 0.1190 ( 1668 PWs) bands (ev): -4.8336 -4.8336 -4.8087 -4.8087 -2.3671 -2.3671 -2.2697 -2.2697 -2.2646 -2.2646 1.3561 1.3561 3.2429 3.2429 11.2776 11.2776 12.0039 12.0039 12.7449 12.7449 14.9135 14.9135 16.9489 16.9489 18.7062 18.7062 19.8596 19.8596 k = 0.1111 0.5000 0.1111 ( 1666 PWs) bands (ev): -4.8343 -4.8343 -4.8082 -4.8082 -2.3666 -2.3666 -2.2690 -2.2690 -2.2640 -2.2640 1.3110 1.3110 3.1986 3.1986 11.4239 11.4239 12.1400 12.1400 12.8472 12.8472 15.0079 15.0079 16.8139 16.8139 18.5192 18.5192 19.6850 19.6850 k = 0.1032 0.5000 0.1032 ( 1664 PWs) bands (ev): -4.8349 -4.8349 -4.8077 -4.8077 -2.3663 -2.3663 -2.2691 -2.2691 -2.2624 -2.2624 1.2685 1.2685 3.1574 3.1574 11.5721 11.5721 12.2765 12.2765 12.9499 12.9499 15.0917 15.0917 16.6782 16.6782 18.3305 18.3305 19.5174 19.5174 k = 0.0952 0.5000 0.0952 ( 1664 PWs) bands (ev): -4.8355 -4.8355 -4.8072 -4.8072 -2.3660 -2.3660 -2.2696 -2.2696 -2.2604 -2.2604 1.2287 1.2287 3.1193 3.1193 11.7217 11.7217 12.4128 12.4128 13.0529 13.0529 15.1609 15.1609 16.5465 16.5465 18.1427 18.1427 19.3575 19.3575 k = 0.0873 0.5000 0.0873 ( 1670 PWs) bands (ev): -4.8360 -4.8360 -4.8067 -4.8067 -2.3658 -2.3658 -2.2701 -2.2701 -2.2583 -2.2583 1.1916 1.1916 3.0842 3.0842 11.8722 11.8722 12.5482 12.5482 13.1560 13.1560 15.2092 15.2092 16.4251 16.4251 17.9582 17.9582 19.2058 19.2058 k = 0.0794 0.5000 0.0794 ( 1666 PWs) bands (ev): -4.8365 -4.8365 -4.8063 -4.8063 -2.3657 -2.3657 -2.2706 -2.2706 -2.2561 -2.2561 1.1574 1.1574 3.0523 3.0523 12.0228 12.0228 12.6820 12.6820 13.2592 13.2592 15.2293 15.2293 16.3210 16.3210 17.7797 17.7797 19.0631 19.0631 k = 0.0714 0.5000 0.0714 ( 1666 PWs) bands (ev): -4.8370 -4.8370 -4.8059 -4.8059 -2.3657 -2.3657 -2.2710 -2.2710 -2.2540 -2.2540 1.1262 1.1262 3.0234 3.0234 12.1723 12.1723 12.8134 12.8134 13.3623 13.3623 15.2135 15.2135 16.2407 16.2407 17.6100 17.6100 18.9301 18.9301 k = 0.0635 0.5000 0.0635 ( 1662 PWs) bands (ev): -4.8375 -4.8375 -4.8055 -4.8055 -2.3657 -2.3657 -2.2713 -2.2713 -2.2521 -2.2521 1.0980 1.0980 2.9976 2.9976 12.3193 12.3193 12.9421 12.9421 13.4651 13.4651 15.1587 15.1587 16.1862 16.1862 17.4523 17.4523 18.8076 18.8076 k = 0.0556 0.5000 0.0556 ( 1662 PWs) bands (ev): -4.8378 -4.8378 -4.8052 -4.8052 -2.3658 -2.3658 -2.2716 -2.2716 -2.2502 -2.2502 1.0729 1.0729 2.9748 2.9748 12.4616 12.4616 13.0681 13.0681 13.5667 13.5667 15.0681 15.0681 16.1519 16.1519 17.3105 17.3105 18.6965 18.6965 k = 0.0476 0.5000 0.0476 ( 1662 PWs) bands (ev): -4.8382 -4.8382 -4.8049 -4.8049 -2.3658 -2.3658 -2.2719 -2.2719 -2.2486 -2.2486 1.0511 1.0511 2.9551 2.9551 12.5963 12.5963 13.1921 13.1921 13.6661 13.6661 14.9501 14.9501 16.1278 16.1278 17.1887 17.1887 18.5978 18.5978 k = 0.0397 0.5000 0.0397 ( 1662 PWs) bands (ev): -4.8385 -4.8385 -4.8046 -4.8046 -2.3659 -2.3659 -2.2721 -2.2721 -2.2471 -2.2471 1.0324 1.0324 2.9384 2.9384 12.7195 12.7195 13.3159 13.3159 13.7612 13.7612 14.8134 14.8134 16.1039 16.1039 17.0906 17.0906 18.5122 18.5122 k = 0.0317 0.5000 0.0317 ( 1662 PWs) bands (ev): -4.8387 -4.8387 -4.8044 -4.8044 -2.3660 -2.3660 -2.2722 -2.2722 -2.2459 -2.2459 1.0171 1.0171 2.9248 2.9248 12.8268 12.8268 13.4419 13.4419 13.8489 13.8489 14.6653 14.6653 16.0750 16.0750 17.0178 17.0178 18.4407 18.4407 k = 0.0238 0.5000 0.0238 ( 1662 PWs) bands (ev): -4.8389 -4.8389 -4.8043 -4.8043 -2.3661 -2.3661 -2.2723 -2.2723 -2.2449 -2.2449 1.0052 1.0052 2.9142 2.9142 12.9139 12.9139 13.5724 13.5724 13.9252 13.9252 14.5113 14.5113 16.0418 16.0418 16.9686 16.9686 18.3841 18.3841 k = 0.0159 0.5000 0.0159 ( 1662 PWs) bands (ev): -4.8391 -4.8391 -4.8041 -4.8041 -2.3661 -2.3661 -2.2724 -2.2724 -2.2442 -2.2442 0.9966 0.9966 2.9066 2.9066 12.9775 12.9775 13.7075 13.7075 13.9856 13.9856 14.3562 14.3562 16.0098 16.0098 16.9388 16.9388 18.3431 18.3431 k = 0.0079 0.5000 0.0079 ( 1658 PWs) bands (ev): -4.8392 -4.8392 -4.8041 -4.8041 -2.3662 -2.3662 -2.2725 -2.2725 -2.2438 -2.2438 0.9915 0.9915 2.9021 2.9021 13.0161 13.0161 13.8405 13.8405 14.0269 14.0269 14.2079 14.2079 15.9865 15.9865 16.9234 16.9234 18.3183 18.3183 k = 0.0000 0.5000-0.0000 ( 1654 PWs) bands (ev): -4.8392 -4.8392 -4.8040 -4.8040 -2.3662 -2.3662 -2.2725 -2.2725 -2.2436 -2.2436 0.9898 0.9898 2.9006 2.9006 13.0289 13.0289 13.9204 13.9204 14.0527 14.0527 14.1112 14.1112 15.9779 15.9779 16.9187 16.9187 18.3100 18.3100 k = 0.5000 0.5000-0.0000 ( 1652 PWs) bands (ev): -4.8305 -4.8305 -4.8215 -4.8215 -2.4382 -2.4382 -2.3083 -2.3083 -2.1694 -2.1694 2.9125 2.9125 5.4321 5.4321 6.8797 6.8797 7.0151 7.0151 14.0211 14.0211 17.3188 17.3188 18.7299 18.7299 19.1998 19.1998 20.5524 20.5524 k = 0.5000 0.5000 0.0111 ( 1652 PWs) bands (ev): -4.8305 -4.8305 -4.8214 -4.8214 -2.4381 -2.4381 -2.3082 -2.3082 -2.1695 -2.1695 2.9131 2.9131 5.4333 5.4333 6.8816 6.8816 7.0169 7.0169 14.0126 14.0126 17.3045 17.3045 18.7118 18.7118 19.1767 19.1767 20.5646 20.5646 k = 0.5000 0.5000 0.0222 ( 1652 PWs) bands (ev): -4.8304 -4.8304 -4.8214 -4.8214 -2.4381 -2.4381 -2.3078 -2.3078 -2.1698 -2.1698 2.9147 2.9147 5.4370 5.4370 6.8873 6.8873 7.0226 7.0226 13.9875 13.9875 17.2621 17.2621 18.6587 18.6587 19.1095 19.1095 20.6008 20.6008 k = 0.5000 0.5000 0.0333 ( 1652 PWs) bands (ev): -4.8304 -4.8304 -4.8213 -4.8213 -2.4380 -2.4380 -2.3072 -2.3072 -2.1703 -2.1703 2.9175 2.9175 5.4432 5.4432 6.8968 6.8968 7.0321 7.0321 13.9463 13.9463 17.1933 17.1933 18.5741 18.5741 19.0034 19.0034 20.6604 20.6604 k = 0.5000 0.5000 0.0444 ( 1656 PWs) bands (ev): -4.8302 -4.8302 -4.8212 -4.8212 -2.4378 -2.4378 -2.3064 -2.3064 -2.1709 -2.1709 2.9213 2.9213 5.4517 5.4517 6.9101 6.9101 7.0453 7.0453 13.8900 13.8900 17.1004 17.1004 18.4623 18.4623 18.8656 18.8656 20.7423 20.7423 k = 0.5000 0.5000 0.0556 ( 1656 PWs) bands (ev): -4.8300 -4.8300 -4.8210 -4.8210 -2.4376 -2.4376 -2.3054 -2.3054 -2.1718 -2.1718 2.9262 2.9262 5.4628 5.4628 6.9272 6.9272 7.0622 7.0622 13.8195 13.8195 16.9864 16.9864 18.3283 18.3283 18.7030 18.7030 20.8453 20.8453 k = 0.5000 0.5000 0.0667 ( 1656 PWs) bands (ev): -4.8298 -4.8298 -4.8208 -4.8208 -2.4374 -2.4374 -2.3041 -2.3041 -2.1728 -2.1728 2.9322 2.9322 5.4763 5.4763 6.9480 6.9480 7.0829 7.0829 13.7364 13.7364 16.8541 16.8541 18.1767 18.1767 18.5217 18.5217 20.9679 20.9679 k = 0.5000 0.5000 0.0778 ( 1656 PWs) bands (ev): -4.8296 -4.8296 -4.8206 -4.8206 -2.4372 -2.4372 -2.3026 -2.3026 -2.1740 -2.1740 2.9393 2.9393 5.4922 5.4922 6.9726 6.9726 7.1074 7.1074 13.6420 13.6420 16.7065 16.7065 18.0113 18.0113 18.3267 18.3267 21.1088 21.1088 k = 0.5000 0.5000 0.0889 ( 1656 PWs) bands (ev): -4.8293 -4.8293 -4.8203 -4.8203 -2.4370 -2.4370 -2.3009 -2.3009 -2.1752 -2.1752 2.9474 2.9474 5.5105 5.5105 7.0010 7.0010 7.1355 7.1355 13.5378 13.5378 16.5461 16.5461 17.8353 17.8353 18.1218 18.1218 21.2665 21.2665 k = 0.5000 0.5000 0.1000 ( 1648 PWs) bands (ev): -4.8290 -4.8290 -4.8201 -4.8201 -2.4367 -2.4367 -2.2990 -2.2990 -2.1766 -2.1766 2.9565 2.9565 5.5313 5.5313 7.0330 7.0330 7.1672 7.1672 13.4252 13.4252 16.3755 16.3755 17.6514 17.6514 17.9099 17.9099 21.4395 21.4395 k = 0.5000 0.5000 0.1111 ( 1664 PWs) bands (ev): -4.8287 -4.8287 -4.8198 -4.8198 -2.4365 -2.4365 -2.2968 -2.2968 -2.1781 -2.1781 2.9667 2.9667 5.5545 5.5545 7.0688 7.0688 7.2026 7.2026 13.3055 13.3055 16.1965 16.1965 17.4614 17.4614 17.6932 17.6932 21.6267 21.6267 k = 0.5000 0.5000 0.1222 ( 1664 PWs) bands (ev): -4.8283 -4.8283 -4.8195 -4.8195 -2.4363 -2.4363 -2.2945 -2.2945 -2.1797 -2.1797 2.9778 2.9778 5.5802 5.5802 7.1082 7.1082 7.2416 7.2416 13.1801 13.1801 16.0109 16.0109 17.2671 17.2671 17.4733 17.4733 21.8266 21.8266 k = 0.5000 0.5000 0.1333 ( 1664 PWs) bands (ev): -4.8279 -4.8279 -4.8192 -4.8192 -2.4362 -2.4362 -2.2919 -2.2919 -2.1813 -2.1813 2.9899 2.9899 5.6082 5.6082 7.1513 7.1513 7.2842 7.2842 13.0500 13.0500 15.8202 15.8202 17.0697 17.0697 17.2517 17.2517 22.0383 22.0383 k = 0.5000 0.5000 0.1444 ( 1672 PWs) bands (ev): -4.8276 -4.8276 -4.8189 -4.8189 -2.4361 -2.4361 -2.2892 -2.2892 -2.1830 -2.1830 3.0030 3.0030 5.6386 5.6386 7.1980 7.1980 7.3302 7.3302 12.9164 12.9164 15.6256 15.6256 16.8702 16.8702 17.0292 17.0292 22.2606 22.2606 k = 0.5000 0.5000 0.1556 ( 1672 PWs) bands (ev): -4.8271 -4.8271 -4.8186 -4.8186 -2.4361 -2.4361 -2.2862 -2.2862 -2.1846 -2.1846 3.0169 3.0169 5.6713 5.6713 7.2482 7.2482 7.3798 7.3798 12.7803 12.7803 15.4281 15.4281 16.6693 16.6693 16.8066 16.8066 22.4927 22.4927 k = 0.5000 0.5000 0.1667 ( 1672 PWs) bands (ev): -4.8267 -4.8267 -4.8183 -4.8183 -2.4361 -2.4361 -2.2831 -2.2831 -2.1863 -2.1863 3.0317 3.0317 5.7064 5.7064 7.3021 7.3021 7.4327 7.4327 12.6424 12.6424 15.2286 15.2286 16.4677 16.4677 16.5845 16.5845 22.7337 22.7337 k = 0.5000 0.5000 0.1778 ( 1672 PWs) bands (ev): -4.8263 -4.8263 -4.8180 -4.8180 -2.4362 -2.4362 -2.2799 -2.2799 -2.1878 -2.1878 3.0473 3.0473 5.7438 5.7438 7.3594 7.3594 7.4890 7.4890 12.5036 12.5036 15.0280 15.0280 16.2660 16.2660 16.3634 16.3634 22.9829 22.9829 k = 0.5000 0.5000 0.1889 ( 1664 PWs) bands (ev): -4.8258 -4.8258 -4.8178 -4.8178 -2.4364 -2.4364 -2.2764 -2.2764 -2.1894 -2.1894 3.0637 3.0637 5.7834 5.7834 7.4203 7.4203 7.5486 7.5486 12.3646 12.3646 14.8268 14.8268 16.0645 16.0645 16.1437 16.1437 23.2397 23.2397 k = 0.5000 0.5000 0.2000 ( 1656 PWs) bands (ev): -4.8253 -4.8253 -4.8175 -4.8175 -2.4368 -2.4368 -2.2729 -2.2729 -2.1908 -2.1908 3.0809 3.0809 5.8253 5.8253 7.4845 7.4845 7.6114 7.6114 12.2259 12.2259 14.6257 14.6257 15.8636 15.8636 15.9257 15.9257 23.5034 23.5034 k = 0.5000 0.5000 0.2111 ( 1664 PWs) bands (ev): -4.8249 -4.8249 -4.8173 -4.8173 -2.4372 -2.4372 -2.2692 -2.2692 -2.1921 -2.1921 3.0987 3.0987 5.8693 5.8693 7.5522 7.5522 7.6774 7.6774 12.0882 12.0882 14.4251 14.4251 15.6637 15.6637 15.7097 15.7097 23.7735 23.7735 k = 0.5000 0.5000 0.2222 ( 1664 PWs) bands (ev): -4.8244 -4.8244 -4.8171 -4.8171 -2.4378 -2.4378 -2.2654 -2.2654 -2.1934 -2.1934 3.1171 3.1171 5.9154 5.9154 7.6232 7.6232 7.7464 7.7464 11.9520 11.9520 14.2255 14.2255 15.4650 15.4650 15.4960 15.4960 24.0495 24.0495 k = 0.5000 0.5000 0.2333 ( 1664 PWs) bands (ev): -4.8239 -4.8239 -4.8169 -4.8169 -2.4385 -2.4385 -2.2615 -2.2615 -2.1945 -2.1945 3.1360 3.1360 5.9635 5.9635 7.6976 7.6976 7.8184 7.8184 11.8178 11.8178 14.0274 14.0274 15.2677 15.2677 15.2846 15.2846 24.3310 24.3310 k = 0.5000 0.5000 0.2444 ( 1664 PWs) bands (ev): -4.8235 -4.8235 -4.8167 -4.8167 -2.4393 -2.4393 -2.2576 -2.2576 -2.1954 -2.1954 3.1555 3.1555 6.0136 6.0136 7.7751 7.7751 7.8933 7.8933 11.6860 11.6860 13.8310 13.8310 15.0721 15.0721 15.0759 15.0759 24.6176 24.6176 k = 0.5000 0.5000 0.2556 ( 1664 PWs) bands (ev): -4.8230 -4.8230 -4.8166 -4.8166 -2.4402 -2.4402 -2.2536 -2.2536 -2.1962 -2.1962 3.1753 3.1753 6.0655 6.0655 7.8559 7.8559 7.9710 7.9710 11.5570 11.5570 13.6368 13.6368 14.8700 14.8700 14.8784 14.8784 24.9090 24.9090 k = 0.5000 0.5000 0.2667 ( 1664 PWs) bands (ev): -4.8226 -4.8226 -4.8165 -4.8165 -2.4412 -2.4412 -2.2495 -2.2495 -2.1969 -2.1969 3.1954 3.1954 6.1191 6.1191 7.9399 7.9399 8.0514 8.0514 11.4312 11.4312 13.4450 13.4450 14.6671 14.6671 14.6867 14.6867 25.2048 25.2048 k = 0.5000 0.5000 0.2778 ( 1664 PWs) bands (ev): -4.8221 -4.8221 -4.8164 -4.8164 -2.4424 -2.4424 -2.2455 -2.2455 -2.1974 -2.1974 3.2158 3.2158 6.1743 6.1743 8.0269 8.0269 8.1343 8.1343 11.3090 11.3090 13.2561 13.2561 14.4674 14.4674 14.4973 14.4973 25.5045 25.5045 k = 0.5000 0.5000 0.2889 ( 1664 PWs) bands (ev): -4.8217 -4.8217 -4.8164 -4.8164 -2.4436 -2.4436 -2.2414 -2.2414 -2.1978 -2.1978 3.2362 3.2362 6.2309 6.2309 8.1169 8.1169 8.2195 8.2195 11.1907 11.1907 13.0701 13.0701 14.2709 14.2709 14.3103 14.3103 25.8081 25.8081 k = 0.5000 0.5000 0.3000 ( 1656 PWs) bands (ev): -4.8213 -4.8213 -4.8163 -4.8163 -2.4449 -2.4449 -2.2374 -2.2374 -2.1980 -2.1980 3.2567 3.2567 6.2887 6.2887 8.2099 8.2099 8.3069 8.3069 11.0767 11.0767 12.8876 12.8876 14.0781 14.0781 14.1260 14.1260 26.1150 26.1150 k = 0.5000 0.5000 0.3111 ( 1656 PWs) bands (ev): -4.8209 -4.8209 -4.8163 -4.8163 -2.4463 -2.4463 -2.2334 -2.2334 -2.1981 -2.1981 3.2771 3.2771 6.3475 6.3475 8.3058 8.3058 8.3963 8.3963 10.9672 10.9672 12.7086 12.7086 13.8890 13.8890 13.9444 13.9444 26.4250 26.4250 k = 0.5000 0.5000 0.3222 ( 1656 PWs) bands (ev): -4.8205 -4.8205 -4.8163 -4.8163 -2.4477 -2.4477 -2.2295 -2.2295 -2.1981 -2.1981 3.2973 3.2973 6.4071 6.4071 8.4044 8.4044 8.4875 8.4875 10.8627 10.8627 12.5334 12.5334 13.7040 13.7040 13.7659 13.7659 26.7376 26.7376 k = 0.5000 0.5000 0.3333 ( 1656 PWs) bands (ev): -4.8201 -4.8201 -4.8164 -4.8164 -2.4492 -2.4492 -2.2257 -2.2257 -2.1980 -2.1980 3.3172 3.3172 6.4671 6.4671 8.5058 8.5058 8.5800 8.5800 10.7635 10.7635 12.3623 12.3623 13.5233 13.5233 13.5908 13.5908 27.0526 27.0526 k = 0.5000 0.5000 0.3444 ( 1656 PWs) bands (ev): -4.8198 -4.8198 -4.8164 -4.8164 -2.4507 -2.4507 -2.2220 -2.2220 -2.1978 -2.1978 3.3366 3.3366 6.5272 6.5272 8.6097 8.6097 8.6736 8.6736 10.6699 10.6699 12.1955 12.1955 13.3473 13.3473 13.4192 13.4192 27.3694 27.3694 k = 0.5000 0.5000 0.3556 ( 1672 PWs) bands (ev): -4.8195 -4.8195 -4.8165 -4.8165 -2.4522 -2.4522 -2.2185 -2.2185 -2.1976 -2.1976 3.3555 3.3555 6.5871 6.5871 8.7162 8.7162 8.7678 8.7678 10.5824 10.5824 12.0332 12.0332 13.1765 13.1765 13.2516 13.2516 27.6876 27.6876 k = 0.5000 0.5000 0.3667 ( 1664 PWs) bands (ev): -4.8192 -4.8192 -4.8166 -4.8166 -2.4536 -2.4536 -2.2151 -2.2151 -2.1972 -2.1972 3.3736 3.3736 6.6463 6.6463 8.8250 8.8250 8.8621 8.8621 10.5012 10.5012 11.8755 11.8755 13.0114 13.0114 13.0883 13.0883 28.0063 28.0063 k = 0.5000 0.5000 0.3778 ( 1664 PWs) bands (ev): -4.8189 -4.8189 -4.8167 -4.8167 -2.4550 -2.4550 -2.2119 -2.2119 -2.1969 -2.1969 3.3910 3.3910 6.7043 6.7043 8.9360 8.9360 8.9557 8.9557 10.4268 10.4268 11.7224 11.7224 12.8526 12.8526 12.9299 12.9299 28.3249 28.3249 k = 0.5000 0.5000 0.3889 ( 1672 PWs) bands (ev): -4.8187 -4.8187 -4.8168 -4.8168 -2.4564 -2.4564 -2.2089 -2.2089 -2.1965 -2.1965 3.4073 3.4073 6.7606 6.7606 9.0479 9.0479 9.0490 9.0490 10.3598 10.3598 11.5741 11.5741 12.7008 12.7008 12.7769 12.7769 28.6421 28.6421 k = 0.5000 0.5000 0.4000 ( 1672 PWs) bands (ev): -4.8184 -4.8184 -4.8169 -4.8169 -2.4577 -2.4577 -2.2062 -2.2062 -2.1960 -2.1960 3.4226 3.4226 6.8146 6.8146 9.1373 9.1373 9.1640 9.1640 10.3008 10.3008 11.4304 11.4304 12.5571 12.5571 12.6301 12.6301 28.9562 28.9562 k = 0.5000 0.5000 0.4111 ( 1656 PWs) bands (ev): -4.8182 -4.8182 -4.8170 -4.8170 -2.4589 -2.4589 -2.2037 -2.2037 -2.1956 -2.1956 3.4366 3.4366 6.8657 6.8657 9.2228 9.2228 9.2805 9.2805 10.2502 10.2502 11.2912 11.2912 12.4224 12.4224 12.4904 12.4904 29.2648 29.2648 k = 0.5000 0.5000 0.4222 ( 1656 PWs) bands (ev): -4.8180 -4.8180 -4.8171 -4.8171 -2.4600 -2.4600 -2.2014 -2.2014 -2.1952 -2.1952 3.4493 3.4493 6.9132 6.9132 9.3024 9.3024 9.3985 9.3985 10.2090 10.2090 11.1563 11.1563 12.2981 12.2981 12.3592 12.3592 29.5641 29.5641 k = 0.5000 0.5000 0.4333 ( 1656 PWs) bands (ev): -4.8179 -4.8179 -4.8172 -4.8172 -2.4609 -2.4609 -2.1994 -2.1994 -2.1948 -2.1948 3.4606 3.4606 6.9563 6.9563 9.3744 9.3744 9.5175 9.5175 10.1775 10.1775 11.0252 11.0252 12.1856 12.1856 12.2378 12.2378 29.8483 29.8483 k = 0.5000 0.5000 0.4444 ( 1652 PWs) bands (ev): -4.8177 -4.8177 -4.8172 -4.8172 -2.4618 -2.4618 -2.1977 -2.1977 -2.1945 -2.1945 3.4703 3.4703 6.9944 6.9944 9.4366 9.4366 9.6371 9.6371 10.1563 10.1563 10.8977 10.8977 12.0866 12.0866 12.1282 12.1282 30.1079 30.1080 k = 0.5000 0.5000 0.4556 ( 1640 PWs) bands (ev): -4.8176 -4.8176 -4.8173 -4.8173 -2.4625 -2.4625 -2.1962 -2.1962 -2.1942 -2.1942 3.4784 3.4784 7.0267 7.0267 9.4872 9.4872 9.7567 9.7567 10.1448 10.1448 10.7733 10.7733 12.0025 12.0025 12.0327 12.0327 30.3303 30.3303 k = 0.5000 0.5000 0.4667 ( 1640 PWs) bands (ev): -4.8175 -4.8175 -4.8174 -4.8174 -2.4630 -2.4630 -2.1951 -2.1951 -2.1940 -2.1940 3.4848 3.4848 7.0526 7.0526 9.5255 9.5255 9.8753 9.8753 10.1413 10.1413 10.6523 10.6523 11.9351 11.9351 11.9540 11.9540 30.5025 30.5025 k = 0.5000 0.5000 0.4778 ( 1640 PWs) bands (ev): -4.8175 -4.8175 -4.8174 -4.8174 -2.4634 -2.4634 -2.1943 -2.1943 -2.1938 -2.1938 3.4894 3.4894 7.0716 7.0716 9.5516 9.5516 9.9904 9.9904 10.1428 10.1428 10.5361 10.5361 11.8858 11.8858 11.8949 11.8949 30.6197 30.6197 k = 0.5000 0.5000 0.4889 ( 1640 PWs) bands (ev): -4.8174 -4.8174 -4.8174 -4.8174 -2.4637 -2.4637 -2.1939 -2.1939 -2.1937 -2.1937 3.4921 3.4921 7.0831 7.0831 9.5665 9.5665 10.0937 10.0937 10.1458 10.1458 10.4324 10.4324 11.8558 11.8558 11.8582 11.8582 30.6859 30.6859 k = 0.5000 0.5000 0.5000 ( 1640 PWs) bands (ev): -4.8174 -4.8174 -4.8174 -4.8174 -2.4638 -2.4638 -2.1937 -2.1937 -2.1937 -2.1937 3.4931 3.4931 7.0870 7.0870 9.5714 9.5714 10.1472 10.1472 10.1472 10.1472 10.3789 10.3789 11.8457 11.8457 11.8457 11.8457 30.7072 30.7072 Writing output data file TePb.save init_run : 0.15s CPU 0.29s WALL ( 1 calls) electrons : 38.58s CPU 39.53s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 38.58s CPU 39.52s 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 : 0.03s CPU 0.02s WALL ( 344 calls) cegterg : 35.41s CPU 36.12s WALL ( 406 calls) Called by sum_band: Called by *egterg: h_psi : 14.20s CPU 14.75s WALL ( 6575 calls) s_psi : 0.74s CPU 0.79s WALL ( 6575 calls) g_psi : 0.04s CPU 0.04s WALL ( 5825 calls) cdiaghg : 19.38s CPU 19.77s WALL ( 6169 calls) cegterg:over : 1.06s CPU 1.09s WALL ( 5825 calls) cegterg:upda : 0.88s CPU 0.79s WALL ( 5825 calls) cegterg:last : 0.41s CPU 0.39s WALL ( 1003 calls) cdiaghg:chol : 0.97s CPU 0.99s WALL ( 6169 calls) cdiaghg:inve : 0.45s CPU 0.47s WALL ( 6169 calls) cdiaghg:para : 1.11s CPU 1.18s WALL ( 12338 calls) Called by h_psi: h_psi:vloc : 12.44s CPU 12.96s WALL ( 6575 calls) h_psi:vnl : 1.74s CPU 1.77s WALL ( 6575 calls) add_vuspsi : 0.99s CPU 1.01s WALL ( 6575 calls) General routines calbec : 0.73s CPU 0.74s WALL ( 6575 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 11.80s CPU 12.36s WALL ( 336588 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 688 calls) Parallel routines fft_scatter : 6.22s CPU 6.59s WALL ( 336611 calls) PWSCF : 46.28s CPU 57.88s WALL This run was terminated on: 21: 6:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=