Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:58:55 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: ./BaHg.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 56 23 7 1878 489 83 Max 57 24 8 1884 509 87 Sum 2017 829 253 67715 17941 3071 bravais-lattice index = 14 lattice parameter (alat) = 7.7951 a.u. unit-cell volume = 473.6618 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.795120 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Ba 10.00 137.32700 Ba( 1.00) Hg 12.00 200.59000 Hg( 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= 297 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033670 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033670 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033670 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033670 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033670 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033670 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033670 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033670 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033670 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033670 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033670 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033670 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033670 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033670 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033670 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033670 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033670 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033670 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033670 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033670 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033670 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033670 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033670 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033670 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033670 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033670 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033670 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033670 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033670 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033670 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033670 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033670 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033670 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033670 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033670 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033670 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033670 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033670 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033670 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033670 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033670 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033670 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033670 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033670 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033670 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033670 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033670 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033670 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033670 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033670 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033670 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033670 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033670 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033670 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033670 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033670 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033670 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033670 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033670 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033670 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033670 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033670 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033670 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033670 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033670 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033670 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033670 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033670 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033670 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033670 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033670 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033670 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033670 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033670 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 82) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0033670 k( 83) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0033670 k( 84) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0033670 k( 85) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0033670 k( 86) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0033670 k( 87) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0033670 k( 88) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0033670 k( 89) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0033670 k( 90) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0033670 k( 91) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0033670 k( 92) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0033670 k( 93) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0033670 k( 94) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0033670 k( 95) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0033670 k( 96) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0033670 k( 97) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0033670 k( 98) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0033670 k( 99) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033670 k( 100) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0033670 k( 101) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0033670 k( 102) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033670 k( 103) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0033670 k( 104) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0033670 k( 105) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033670 k( 106) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0033670 k( 107) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0033670 k( 108) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033670 k( 109) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0033670 k( 110) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0033670 k( 111) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033670 k( 112) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0033670 k( 113) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0033670 k( 114) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033670 k( 115) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0033670 k( 116) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0033670 k( 117) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033670 k( 118) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0033670 k( 119) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0033670 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033670 k( 121) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0033670 k( 122) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0033670 k( 123) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033670 k( 124) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0033670 k( 125) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0033670 k( 126) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033670 k( 127) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0033670 k( 128) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0033670 k( 129) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033670 k( 130) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0033670 k( 131) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0033670 k( 132) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033670 k( 133) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0033670 k( 134) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 137) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0033670 k( 138) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0033670 k( 139) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033670 k( 140) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0033670 k( 141) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0033670 k( 142) = ( 0.0454546 0.0454545 0.0454545), wk = 0.0033670 k( 143) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0033670 k( 144) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0033670 k( 145) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033670 k( 146) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0033670 k( 147) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 148) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033670 k( 149) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0033670 k( 150) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0033670 k( 151) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033670 k( 152) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0033670 k( 153) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0033670 k( 154) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033670 k( 155) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0033670 k( 156) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0033670 k( 157) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033670 k( 158) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 159) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0033670 k( 160) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033670 k( 161) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0033670 k( 162) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0033670 k( 163) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0033670 k( 164) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0033670 k( 165) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0033670 k( 166) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033670 k( 167) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0033670 k( 168) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0033670 k( 169) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 170) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0033670 k( 171) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0033670 k( 172) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0033670 k( 173) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0033670 k( 174) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0033670 k( 175) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0033670 k( 176) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0033670 k( 177) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0033670 k( 178) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0033670 k( 179) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0033670 k( 180) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0033670 k( 182) = ( 0.3484849 0.3484848 0.3484848), wk = 0.0033670 k( 183) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0033670 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0033670 k( 185) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0033670 k( 186) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0033670 k( 187) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0033670 k( 188) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0033670 k( 189) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0033670 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0033670 k( 191) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 192) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0033670 k( 193) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0033670 k( 194) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0033670 k( 195) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0033670 k( 196) = ( 0.4545455 0.4545454 0.4545454), wk = 0.0033670 k( 197) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0033670 k( 198) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0033670 k( 199) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0033670 k( 200) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0033670 k( 201) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0033670 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 204) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033670 k( 205) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033670 k( 206) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033670 k( 207) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033670 k( 208) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033670 k( 209) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033670 k( 210) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033670 k( 211) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033670 k( 212) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033670 k( 213) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033670 k( 214) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033670 k( 215) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033670 k( 216) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033670 k( 217) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033670 k( 218) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033670 k( 219) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0033670 k( 220) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033670 k( 221) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033670 k( 222) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033670 k( 223) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033670 k( 224) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033670 k( 225) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033670 k( 226) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033670 k( 227) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033670 k( 228) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033670 k( 229) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033670 k( 230) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033670 k( 231) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033670 k( 232) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033670 k( 233) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033670 k( 234) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033670 k( 235) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033670 k( 236) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033670 k( 237) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033670 k( 238) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033670 k( 239) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033670 k( 240) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033670 k( 241) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0033670 k( 242) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033670 k( 243) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033670 k( 244) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033670 k( 245) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033670 k( 246) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033670 k( 247) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033670 k( 248) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033670 k( 249) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033670 k( 250) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033670 k( 251) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033670 k( 252) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033670 k( 253) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033670 k( 254) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033670 k( 255) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033670 k( 256) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033670 k( 257) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033670 k( 258) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033670 k( 259) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033670 k( 260) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033670 k( 261) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033670 k( 262) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033670 k( 263) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033670 k( 264) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033670 k( 265) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033670 k( 266) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033670 k( 267) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033670 k( 268) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033670 k( 269) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033670 k( 270) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033670 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033670 k( 272) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033670 k( 273) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033670 k( 274) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033670 k( 275) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033670 k( 276) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033670 k( 277) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033670 k( 278) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033670 k( 279) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033670 k( 282) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033670 k( 283) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033670 k( 284) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033670 k( 285) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033670 k( 286) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033670 k( 287) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033670 k( 288) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033670 k( 289) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033670 k( 290) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033670 k( 291) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033670 k( 292) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033670 k( 293) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033670 k( 294) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033670 k( 295) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033670 k( 296) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033670 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033670 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033670 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033670 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033670 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033670 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033670 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033670 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033670 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033670 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033670 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033670 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033670 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033670 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033670 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033670 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033670 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033670 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033670 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033670 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033670 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033670 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033670 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033670 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033670 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033670 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033670 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033670 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033670 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033670 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033670 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033670 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033670 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033670 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033670 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033670 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033670 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033670 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033670 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033670 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033670 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033670 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033670 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033670 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033670 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033670 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033670 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033670 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033670 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033670 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033670 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033670 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033670 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033670 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033670 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033670 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033670 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033670 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033670 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033670 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033670 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033670 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033670 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033670 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033670 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033670 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033670 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033670 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033670 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033670 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033670 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033670 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033670 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033670 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033670 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033670 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033670 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 82) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0033670 k( 83) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0033670 k( 84) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0033670 k( 85) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0033670 k( 86) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0033670 k( 87) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0033670 k( 88) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0033670 k( 89) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0033670 k( 90) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0033670 k( 91) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0033670 k( 92) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0033670 k( 93) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0033670 k( 94) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0033670 k( 95) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0033670 k( 96) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0033670 k( 97) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0033670 k( 98) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0033670 k( 99) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033670 k( 100) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0033670 k( 101) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0033670 k( 102) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0033670 k( 103) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0033670 k( 104) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0033670 k( 105) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0033670 k( 106) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0033670 k( 107) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0033670 k( 108) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0033670 k( 109) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0033670 k( 110) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0033670 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033670 k( 112) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0033670 k( 113) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0033670 k( 114) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0033670 k( 115) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0033670 k( 116) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0033670 k( 117) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033670 k( 118) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0033670 k( 119) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0033670 k( 120) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0033670 k( 121) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0033670 k( 122) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0033670 k( 123) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033670 k( 124) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0033670 k( 125) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0033670 k( 126) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033670 k( 127) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0033670 k( 128) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0033670 k( 129) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0033670 k( 130) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0033670 k( 131) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0033670 k( 132) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0033670 k( 133) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0033670 k( 134) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0033670 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033670 k( 137) = ( 0.0075758 0.0075758 0.0075758), wk = 0.0033670 k( 138) = ( 0.0151515 0.0151515 0.0151515), wk = 0.0033670 k( 139) = ( 0.0227273 0.0227273 0.0227273), wk = 0.0033670 k( 140) = ( 0.0303030 0.0303030 0.0303030), wk = 0.0033670 k( 141) = ( 0.0378788 0.0378788 0.0378788), wk = 0.0033670 k( 142) = ( 0.0454546 0.0454546 0.0454546), wk = 0.0033670 k( 143) = ( 0.0530303 0.0530303 0.0530303), wk = 0.0033670 k( 144) = ( 0.0606061 0.0606061 0.0606061), wk = 0.0033670 k( 145) = ( 0.0681818 0.0681818 0.0681818), wk = 0.0033670 k( 146) = ( 0.0757576 0.0757576 0.0757576), wk = 0.0033670 k( 147) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0033670 k( 148) = ( 0.0909091 0.0909091 0.0909091), wk = 0.0033670 k( 149) = ( 0.0984848 0.0984848 0.0984848), wk = 0.0033670 k( 150) = ( 0.1060606 0.1060606 0.1060606), wk = 0.0033670 k( 151) = ( 0.1136364 0.1136364 0.1136364), wk = 0.0033670 k( 152) = ( 0.1212121 0.1212121 0.1212121), wk = 0.0033670 k( 153) = ( 0.1287879 0.1287879 0.1287879), wk = 0.0033670 k( 154) = ( 0.1363636 0.1363636 0.1363636), wk = 0.0033670 k( 155) = ( 0.1439394 0.1439394 0.1439394), wk = 0.0033670 k( 156) = ( 0.1515151 0.1515151 0.1515151), wk = 0.0033670 k( 157) = ( 0.1590909 0.1590909 0.1590909), wk = 0.0033670 k( 158) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0033670 k( 159) = ( 0.1742424 0.1742424 0.1742424), wk = 0.0033670 k( 160) = ( 0.1818182 0.1818182 0.1818182), wk = 0.0033670 k( 161) = ( 0.1893939 0.1893939 0.1893939), wk = 0.0033670 k( 162) = ( 0.1969697 0.1969697 0.1969697), wk = 0.0033670 k( 163) = ( 0.2045454 0.2045454 0.2045454), wk = 0.0033670 k( 164) = ( 0.2121212 0.2121212 0.2121212), wk = 0.0033670 k( 165) = ( 0.2196970 0.2196970 0.2196970), wk = 0.0033670 k( 166) = ( 0.2272727 0.2272727 0.2272727), wk = 0.0033670 k( 167) = ( 0.2348485 0.2348485 0.2348485), wk = 0.0033670 k( 168) = ( 0.2424242 0.2424242 0.2424242), wk = 0.0033670 k( 169) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033670 k( 170) = ( 0.2575758 0.2575758 0.2575758), wk = 0.0033670 k( 171) = ( 0.2651515 0.2651515 0.2651515), wk = 0.0033670 k( 172) = ( 0.2727273 0.2727273 0.2727273), wk = 0.0033670 k( 173) = ( 0.2803030 0.2803030 0.2803030), wk = 0.0033670 k( 174) = ( 0.2878788 0.2878788 0.2878788), wk = 0.0033670 k( 175) = ( 0.2954545 0.2954545 0.2954545), wk = 0.0033670 k( 176) = ( 0.3030303 0.3030303 0.3030303), wk = 0.0033670 k( 177) = ( 0.3106061 0.3106061 0.3106061), wk = 0.0033670 k( 178) = ( 0.3181818 0.3181818 0.3181818), wk = 0.0033670 k( 179) = ( 0.3257576 0.3257576 0.3257576), wk = 0.0033670 k( 180) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0033670 k( 181) = ( 0.3409091 0.3409091 0.3409091), wk = 0.0033670 k( 182) = ( 0.3484849 0.3484849 0.3484849), wk = 0.0033670 k( 183) = ( 0.3560606 0.3560606 0.3560606), wk = 0.0033670 k( 184) = ( 0.3636364 0.3636364 0.3636364), wk = 0.0033670 k( 185) = ( 0.3712121 0.3712121 0.3712121), wk = 0.0033670 k( 186) = ( 0.3787879 0.3787879 0.3787879), wk = 0.0033670 k( 187) = ( 0.3863636 0.3863636 0.3863636), wk = 0.0033670 k( 188) = ( 0.3939394 0.3939394 0.3939394), wk = 0.0033670 k( 189) = ( 0.4015151 0.4015151 0.4015151), wk = 0.0033670 k( 190) = ( 0.4090909 0.4090909 0.4090909), wk = 0.0033670 k( 191) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0033670 k( 192) = ( 0.4242424 0.4242424 0.4242424), wk = 0.0033670 k( 193) = ( 0.4318182 0.4318182 0.4318182), wk = 0.0033670 k( 194) = ( 0.4393939 0.4393939 0.4393939), wk = 0.0033670 k( 195) = ( 0.4469697 0.4469697 0.4469697), wk = 0.0033670 k( 196) = ( 0.4545455 0.4545455 0.4545455), wk = 0.0033670 k( 197) = ( 0.4621212 0.4621212 0.4621212), wk = 0.0033670 k( 198) = ( 0.4696970 0.4696970 0.4696970), wk = 0.0033670 k( 199) = ( 0.4772727 0.4772727 0.4772727), wk = 0.0033670 k( 200) = ( 0.4848485 0.4848485 0.4848485), wk = 0.0033670 k( 201) = ( 0.4924242 0.4924242 0.4924242), wk = 0.0033670 k( 202) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 k( 204) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033670 k( 205) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033670 k( 206) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033670 k( 207) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033670 k( 208) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033670 k( 209) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033670 k( 210) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033670 k( 211) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033670 k( 212) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033670 k( 213) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033670 k( 214) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033670 k( 215) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033670 k( 216) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033670 k( 217) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033670 k( 218) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033670 k( 219) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0033670 k( 220) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033670 k( 221) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033670 k( 222) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033670 k( 223) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033670 k( 224) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033670 k( 225) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033670 k( 226) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033670 k( 227) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033670 k( 228) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033670 k( 229) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033670 k( 230) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033670 k( 231) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033670 k( 232) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033670 k( 233) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033670 k( 234) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033670 k( 235) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033670 k( 236) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033670 k( 237) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033670 k( 238) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033670 k( 239) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033670 k( 240) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033670 k( 241) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0033670 k( 242) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033670 k( 243) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033670 k( 244) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033670 k( 245) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033670 k( 246) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033670 k( 247) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033670 k( 248) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033670 k( 249) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033670 k( 250) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033670 k( 251) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033670 k( 252) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033670 k( 253) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033670 k( 254) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033670 k( 255) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033670 k( 256) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033670 k( 257) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033670 k( 258) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033670 k( 259) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033670 k( 260) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033670 k( 261) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033670 k( 262) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033670 k( 263) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033670 k( 264) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033670 k( 265) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033670 k( 266) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033670 k( 267) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033670 k( 268) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033670 k( 269) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033670 k( 270) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033670 k( 271) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033670 k( 272) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033670 k( 273) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033670 k( 274) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033670 k( 275) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033670 k( 276) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033670 k( 277) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033670 k( 278) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033670 k( 279) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033670 k( 280) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033670 k( 281) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033670 k( 282) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033670 k( 283) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033670 k( 284) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033670 k( 285) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033670 k( 286) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033670 k( 287) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033670 k( 288) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033670 k( 289) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033670 k( 290) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033670 k( 291) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033670 k( 292) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033670 k( 293) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033670 k( 294) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033670 k( 295) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033670 k( 296) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033670 k( 297) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033670 Dense grid: 67715 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 17941 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.06 Mb ( 124, 30) NL pseudopotentials 0.07 Mb ( 62, 69) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1884) G-vector shells 0.00 Mb ( 416) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.23 Mb ( 124, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 69, 2, 30) The potential is recalculated from file : ./BaHg.save/charge-density.dat Starting wfc are 28 randomized atomic wfcs + 2 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.3 secs Computing kpt #: 2 total cpu time spent up to now is 2.5 secs Computing kpt #: 3 total cpu time spent up to now is 2.6 secs Computing kpt #: 4 total cpu time spent up to now is 2.8 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.1 secs Computing kpt #: 7 total cpu time spent up to now is 3.2 secs Computing kpt #: 8 total cpu time spent up to now is 3.4 secs Computing kpt #: 9 total cpu time spent up to now is 3.5 secs Computing kpt #: 10 total cpu time spent up to now is 3.7 secs Computing kpt #: 11 total cpu time spent up to now is 3.8 secs Computing kpt #: 12 total cpu time spent up to now is 4.0 secs Computing kpt #: 13 total cpu time spent up to now is 4.1 secs Computing kpt #: 14 total cpu time spent up to now is 4.3 secs Computing kpt #: 15 total cpu time spent up to now is 4.4 secs Computing kpt #: 16 total cpu time spent up to now is 4.6 secs Computing kpt #: 17 total cpu time spent up to now is 4.8 secs Computing kpt #: 18 total cpu time spent up to now is 5.0 secs Computing kpt #: 19 total cpu time spent up to now is 5.2 secs Computing kpt #: 20 total cpu time spent up to now is 5.3 secs Computing kpt #: 21 total cpu time spent up to now is 5.5 secs Computing kpt #: 22 total cpu time spent up to now is 5.6 secs Computing kpt #: 23 total cpu time spent up to now is 5.8 secs Computing kpt #: 24 total cpu time spent up to now is 6.0 secs Computing kpt #: 25 total cpu time spent up to now is 6.1 secs Computing kpt #: 26 total cpu time spent up to now is 6.3 secs Computing kpt #: 27 total cpu time spent up to now is 6.5 secs Computing kpt #: 28 total cpu time spent up to now is 6.6 secs Computing kpt #: 29 total cpu time spent up to now is 6.8 secs Computing kpt #: 30 total cpu time spent up to now is 6.9 secs Computing kpt #: 31 total cpu time spent up to now is 7.1 secs Computing kpt #: 32 total cpu time spent up to now is 7.4 secs Computing kpt #: 33 total cpu time spent up to now is 7.6 secs Computing kpt #: 34 total cpu time spent up to now is 7.8 secs Computing kpt #: 35 total cpu time spent up to now is 8.1 secs Computing kpt #: 36 total cpu time spent up to now is 8.3 secs Computing kpt #: 37 total cpu time spent up to now is 8.6 secs Computing kpt #: 38 total cpu time spent up to now is 8.8 secs Computing kpt #: 39 total cpu time spent up to now is 9.0 secs Computing kpt #: 40 total cpu time spent up to now is 9.2 secs Computing kpt #: 41 total cpu time spent up to now is 9.4 secs Computing kpt #: 42 total cpu time spent up to now is 9.6 secs Computing kpt #: 43 total cpu time spent up to now is 9.8 secs Computing kpt #: 44 total cpu time spent up to now is 10.0 secs Computing kpt #: 45 total cpu time spent up to now is 10.2 secs Computing kpt #: 46 total cpu time spent up to now is 10.5 secs Computing kpt #: 47 total cpu time spent up to now is 10.7 secs Computing kpt #: 48 total cpu time spent up to now is 10.9 secs Computing kpt #: 49 total cpu time spent up to now is 11.1 secs Computing kpt #: 50 total cpu time spent up to now is 11.3 secs Computing kpt #: 51 total cpu time spent up to now is 11.5 secs Computing kpt #: 52 total cpu time spent up to now is 11.6 secs Computing kpt #: 53 total cpu time spent up to now is 11.8 secs Computing kpt #: 54 total cpu time spent up to now is 11.9 secs Computing kpt #: 55 total cpu time spent up to now is 12.1 secs Computing kpt #: 56 total cpu time spent up to now is 12.3 secs Computing kpt #: 57 total cpu time spent up to now is 12.4 secs Computing kpt #: 58 total cpu time spent up to now is 12.6 secs Computing kpt #: 59 total cpu time spent up to now is 12.7 secs Computing kpt #: 60 total cpu time spent up to now is 12.9 secs Computing kpt #: 61 total cpu time spent up to now is 13.0 secs Computing kpt #: 62 total cpu time spent up to now is 13.2 secs Computing kpt #: 63 total cpu time spent up to now is 13.4 secs Computing kpt #: 64 total cpu time spent up to now is 13.5 secs Computing kpt #: 65 total cpu time spent up to now is 13.7 secs Computing kpt #: 66 total cpu time spent up to now is 13.8 secs Computing kpt #: 67 total cpu time spent up to now is 14.0 secs Computing kpt #: 68 total cpu time spent up to now is 14.1 secs Computing kpt #: 69 total cpu time spent up to now is 14.3 secs Computing kpt #: 70 total cpu time spent up to now is 14.4 secs Computing kpt #: 71 total cpu time spent up to now is 14.6 secs Computing kpt #: 72 total cpu time spent up to now is 14.7 secs Computing kpt #: 73 total cpu time spent up to now is 14.9 secs Computing kpt #: 74 total cpu time spent up to now is 15.0 secs Computing kpt #: 75 total cpu time spent up to now is 15.2 secs Computing kpt #: 76 total cpu time spent up to now is 15.3 secs Computing kpt #: 77 total cpu time spent up to now is 15.5 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Computing kpt #: 109 total cpu time spent up to now is 20.4 secs Computing kpt #: 110 total cpu time spent up to now is 20.6 secs Computing kpt #: 111 total cpu time spent up to now is 20.8 secs Computing kpt #: 112 total cpu time spent up to now is 21.0 secs Computing kpt #: 113 total cpu time spent up to now is 21.2 secs Computing kpt #: 114 total cpu time spent up to now is 21.4 secs Computing kpt #: 115 total cpu time spent up to now is 21.7 secs Computing kpt #: 116 total cpu time spent up to now is 21.9 secs Computing kpt #: 117 total cpu time spent up to now is 22.1 secs Computing kpt #: 118 total cpu time spent up to now is 22.3 secs Computing kpt #: 119 total cpu time spent up to now is 22.4 secs Computing kpt #: 120 total cpu time spent up to now is 22.6 secs Computing kpt #: 121 total cpu time spent up to now is 22.8 secs Computing kpt #: 122 total cpu time spent up to now is 22.9 secs Computing kpt #: 123 total cpu time spent up to now is 23.1 secs Computing kpt #: 124 total cpu time spent up to now is 23.2 secs Computing kpt #: 125 total cpu time spent up to now is 23.4 secs Computing kpt #: 126 total cpu time spent up to now is 23.5 secs Computing kpt #: 127 total cpu time spent up to now is 23.7 secs Computing kpt #: 128 total cpu time spent up to now is 23.8 secs Computing kpt #: 129 total cpu time spent up to now is 24.0 secs Computing kpt #: 130 total cpu time spent up to now is 24.1 secs Computing kpt #: 131 total cpu time spent up to now is 24.3 secs Computing kpt #: 132 total cpu time spent up to now is 24.5 secs Computing kpt #: 133 total cpu time spent up to now is 24.6 secs Computing kpt #: 134 total cpu time spent up to now is 24.8 secs Computing kpt #: 135 total cpu time spent up to now is 24.9 secs Computing kpt #: 136 total cpu time spent up to now is 25.0 secs Computing kpt #: 137 total cpu time spent up to now is 25.2 secs Computing kpt #: 138 total cpu time spent up to now is 25.3 secs Computing kpt #: 139 total cpu time spent up 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total cpu time spent up to now is 30.2 secs Computing kpt #: 171 total cpu time spent up to now is 30.4 secs Computing kpt #: 172 total cpu time spent up to now is 30.6 secs Computing kpt #: 173 total cpu time spent up to now is 30.7 secs Computing kpt #: 174 total cpu time spent up to now is 30.9 secs Computing kpt #: 175 total cpu time spent up to now is 31.1 secs Computing kpt #: 176 total cpu time spent up to now is 31.3 secs Computing kpt #: 177 total cpu time spent up to now is 31.5 secs Computing kpt #: 178 total cpu time spent up to now is 31.7 secs Computing kpt #: 179 total cpu time spent up to now is 31.9 secs Computing kpt #: 180 total cpu time spent up to now is 32.1 secs Computing kpt #: 181 total cpu time spent up to now is 32.4 secs Computing kpt #: 182 total cpu time spent up to now is 32.6 secs Computing kpt #: 183 total cpu time spent up to now is 32.8 secs Computing kpt #: 184 total cpu time spent up to now is 33.1 secs Computing kpt #: 185 total cpu time spent up to now is 33.3 secs Computing kpt #: 186 total cpu time spent up to now is 33.5 secs Computing kpt #: 187 total cpu time spent up to now is 33.8 secs Computing kpt #: 188 total cpu time spent up to now is 34.1 secs Computing kpt #: 189 total cpu time spent up to now is 34.4 secs Computing kpt #: 190 total cpu time spent up to now is 34.7 secs Computing kpt #: 191 total cpu time spent up to now is 35.0 secs Computing kpt #: 192 total cpu time spent up to now is 35.3 secs Computing kpt #: 193 total cpu time spent up to now is 35.5 secs Computing kpt #: 194 total cpu time spent up to now is 35.8 secs Computing kpt #: 195 total cpu time spent up to now is 36.1 secs Computing kpt #: 196 total cpu time spent up to now is 36.4 secs Computing kpt #: 197 total cpu time spent up to now is 36.7 secs Computing kpt #: 198 total cpu time spent up to now is 37.0 secs Computing kpt #: 199 total cpu time spent up to now is 37.3 secs Computing kpt #: 200 total cpu time spent up to now is 37.6 secs Computing kpt #: 201 total cpu time spent up to now is 37.9 secs Computing kpt #: 202 total cpu time spent up to now is 38.1 secs Computing kpt #: 203 total cpu time spent up to now is 38.2 secs Computing kpt #: 204 total cpu time spent up to now is 38.6 secs Computing kpt #: 205 total cpu time spent up to now is 38.9 secs Computing kpt #: 206 total cpu time spent up to now is 39.1 secs Computing kpt #: 207 total cpu time spent up to now is 39.4 secs Computing kpt #: 208 total cpu time spent up to now is 39.6 secs Computing kpt #: 209 total cpu time spent up to now is 39.8 secs Computing kpt #: 210 total cpu time spent up to now is 40.0 secs Computing kpt #: 211 total cpu time spent up to now is 40.2 secs Computing kpt #: 212 total cpu time spent up to now is 40.4 secs Computing kpt #: 213 total cpu time spent up to now is 40.6 secs Computing kpt #: 214 total cpu time spent up to now is 40.7 secs Computing kpt #: 215 total cpu time spent up to now is 40.9 secs Computing kpt #: 216 total cpu time spent up to now is 41.1 secs Computing kpt #: 217 total cpu time spent up to now is 41.2 secs Computing kpt #: 218 total cpu time spent up to now is 41.4 secs Computing kpt #: 219 total cpu time spent up to now is 41.5 secs Computing kpt #: 220 total cpu time spent up to now is 41.7 secs Computing kpt #: 221 total cpu time spent up to now is 41.8 secs Computing kpt #: 222 total cpu time spent up to now is 42.0 secs Computing kpt #: 223 total cpu time spent up to now is 42.2 secs Computing kpt #: 224 total cpu time spent up to now is 42.3 secs Computing kpt #: 225 total cpu time spent up to now is 42.5 secs Computing kpt #: 226 total cpu time spent up to now is 42.7 secs Computing kpt #: 227 total cpu time spent up to now is 42.8 secs Computing kpt #: 228 total cpu time spent up to now is 43.0 secs Computing kpt #: 229 total cpu time spent up to now is 43.1 secs Computing kpt #: 230 total cpu time spent up to now is 43.3 secs Computing kpt #: 231 total cpu time spent up to now is 43.5 secs Computing kpt #: 232 total cpu time spent up to now is 43.6 secs Computing kpt #: 233 total cpu time spent up to now is 43.8 secs Computing kpt #: 234 total cpu time spent up to now is 43.9 secs Computing kpt #: 235 total cpu time spent up to now is 44.0 secs Computing kpt #: 236 total cpu time spent up to now is 44.2 secs Computing kpt #: 237 total cpu time spent up to now is 44.3 secs Computing kpt #: 238 total cpu time spent up to now is 44.5 secs Computing kpt #: 239 total cpu time spent up to now is 44.6 secs Computing kpt #: 240 total cpu time spent up to now is 44.8 secs Computing kpt #: 241 total cpu time spent up to now is 45.0 secs Computing kpt #: 242 total cpu time spent up to now is 45.2 secs Computing kpt #: 243 total cpu time spent up to now is 45.3 secs Computing kpt #: 244 total cpu time spent up to now is 45.5 secs Computing kpt #: 245 total cpu time spent up to now is 45.7 secs Computing kpt #: 246 total cpu time spent up to now is 45.8 secs Computing kpt #: 247 total cpu time spent up to now is 46.0 secs Computing kpt #: 248 total cpu time spent up to now is 46.2 secs Computing kpt #: 249 total cpu time spent up to now is 46.4 secs Computing kpt #: 250 total cpu time spent up to now is 46.6 secs Computing kpt #: 251 total cpu time spent up to now is 46.8 secs Computing kpt #: 252 total cpu time spent up to now is 47.0 secs Computing kpt #: 253 total cpu time spent up to now is 47.2 secs Computing kpt #: 254 total cpu time spent up to now is 47.4 secs Computing kpt #: 255 total cpu time spent up to now is 47.6 secs Computing kpt #: 256 total cpu time spent up to now is 47.8 secs Computing kpt #: 257 total cpu time spent up to now is 48.0 secs Computing kpt #: 258 total cpu time spent up to now is 48.2 secs Computing kpt #: 259 total cpu time spent up to now is 48.3 secs Computing kpt #: 260 total cpu time spent up to now is 48.5 secs Computing kpt #: 261 total cpu time spent up to now is 48.6 secs Computing kpt #: 262 total cpu time spent up to now is 48.8 secs Computing kpt #: 263 total cpu time spent up to now is 49.0 secs Computing kpt #: 264 total cpu time spent up to now is 49.2 secs Computing kpt #: 265 total cpu time spent up to now is 49.4 secs Computing kpt #: 266 total cpu time spent up to now is 49.7 secs Computing kpt #: 267 total cpu time spent up to now is 49.9 secs Computing kpt #: 268 total cpu time spent up to now is 50.1 secs Computing kpt #: 269 total cpu time spent up to now is 50.4 secs Computing kpt #: 270 total cpu time spent up to now is 50.7 secs Computing kpt #: 271 total cpu time spent up to now is 50.9 secs Computing kpt #: 272 total cpu time spent up to now is 51.2 secs Computing kpt #: 273 total cpu time spent up to now is 51.4 secs Computing kpt #: 274 total cpu time spent up to now is 51.6 secs Computing kpt #: 275 total cpu time spent up to now is 51.8 secs Computing kpt #: 276 total cpu time spent up to now is 52.0 secs Computing kpt #: 277 total cpu time spent up to now is 52.2 secs Computing kpt #: 278 total cpu time spent up to now is 52.4 secs Computing kpt #: 279 total cpu time spent up to now is 52.6 secs Computing kpt #: 280 total cpu time spent up to now is 52.8 secs Computing kpt #: 281 total cpu time spent up to now is 53.0 secs Computing kpt #: 282 total cpu time spent up to now is 53.1 secs Computing kpt #: 283 total cpu time spent up to now is 53.3 secs Computing kpt #: 284 total cpu time spent up to now is 53.5 secs Computing kpt #: 285 total cpu time spent up to now is 53.6 secs Computing kpt #: 286 total cpu time spent up to now is 53.8 secs Computing kpt #: 287 total cpu time spent up to now is 54.0 secs Computing kpt #: 288 total cpu time spent up to now is 54.2 secs Computing kpt #: 289 total cpu time spent up to now is 54.4 secs Computing kpt #: 290 total cpu time spent up to now is 54.6 secs Computing kpt #: 291 total cpu time spent up to now is 54.8 secs Computing kpt #: 292 total cpu time spent up to now is 54.9 secs Computing kpt #: 293 total cpu time spent up to now is 55.1 secs Computing kpt #: 294 total cpu time spent up to now is 55.3 secs Computing kpt #: 295 total cpu time spent up to now is 55.5 secs Computing kpt #: 296 total cpu time spent up to now is 55.8 secs Computing kpt #: 297 total cpu time spent up to now is 55.9 secs ethr = 4.55E-08, avg # of iterations = 21.2 total cpu time spent up to now is 55.9 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.7951 -18.7951 -5.2613 -5.2613 -3.1924 -3.1924 -3.1924 -3.1924 1.4260 1.4260 1.4260 1.4260 3.1674 3.1674 3.1674 3.1674 3.3410 3.3410 3.4043 3.4043 10.4390 10.4390 10.4390 10.4390 12.5283 12.5283 14.0274 14.0274 14.0274 14.0274 k = 0.0000 0.0128-0.0000 ( 2297 PWs) bands (ev): -18.7951 -18.7951 -5.2615 -5.2615 -3.1932 -3.1932 -3.1923 -3.1923 1.4260 1.4260 1.4262 1.4262 3.1675 3.1675 3.1677 3.1677 3.3410 3.3410 3.4065 3.4065 10.4389 10.4389 10.4391 10.4391 12.5225 12.5225 14.0010 14.0010 14.0057 14.0057 k = 0.0000 0.0256-0.0000 ( 2269 PWs) bands (ev): -18.7949 -18.7949 -5.2622 -5.2622 -3.1957 -3.1957 -3.1921 -3.1921 1.4262 1.4262 1.4268 1.4268 3.1677 3.1677 3.1685 3.1685 3.3411 3.3411 3.4130 3.4130 10.4387 10.4387 10.4397 10.4397 12.5056 12.5056 13.9334 13.9334 13.9471 13.9471 k = 0.0000 0.0385-0.0000 ( 2269 PWs) bands (ev): -18.7946 -18.7946 -5.2634 -5.2634 -3.1999 -3.1999 -3.1918 -3.1918 1.4264 1.4264 1.4279 1.4279 3.1681 3.1681 3.1699 3.1699 3.3412 3.3412 3.4239 3.4239 10.4379 10.4379 10.4405 10.4405 12.4785 12.4785 13.8432 13.8432 13.8637 13.8637 k = 0.0000 0.0513-0.0000 ( 2269 PWs) bands (ev): -18.7941 -18.7941 -5.2651 -5.2651 -3.2057 -3.2057 -3.1914 -3.1914 1.4267 1.4267 1.4293 1.4293 3.1687 3.1687 3.1719 3.1719 3.3413 3.3413 3.4391 3.4391 10.4360 10.4360 10.4417 10.4417 12.4426 12.4426 13.7418 13.7418 13.7651 13.7651 k = 0.0000 0.0641-0.0000 ( 2273 PWs) bands (ev): -18.7935 -18.7935 -5.2672 -5.2672 -3.2129 -3.2129 -3.1909 -3.1909 1.4271 1.4271 1.4312 1.4312 3.1694 3.1694 3.1743 3.1743 3.3415 3.3415 3.4585 3.4585 10.4321 10.4321 10.4433 10.4433 12.3998 12.3998 13.6351 13.6351 13.6580 13.6580 k = 0.0000 0.0769-0.0000 ( 2269 PWs) bands (ev): -18.7929 -18.7929 -5.2698 -5.2698 -3.2217 -3.2217 -3.1902 -3.1902 1.4276 1.4276 1.4335 1.4335 3.1703 3.1703 3.1773 3.1773 3.3417 3.3417 3.4820 3.4820 10.4252 10.4252 10.4452 10.4452 12.3522 12.3522 13.5259 13.5259 13.5467 13.5467 k = 0.0000 0.0897-0.0000 ( 2249 PWs) bands (ev): -18.7921 -18.7921 -5.2728 -5.2728 -3.2318 -3.2318 -3.1895 -3.1895 1.4282 1.4282 1.4361 1.4361 3.1713 3.1713 3.1808 3.1808 3.3420 3.3420 3.5097 3.5097 10.4139 10.4139 10.4474 10.4474 12.3018 12.3018 13.4161 13.4161 13.4351 13.4351 k = 0.0000 0.1026-0.0000 ( 2241 PWs) bands (ev): -18.7912 -18.7912 -5.2762 -5.2762 -3.2432 -3.2432 -3.1886 -3.1886 1.4288 1.4288 1.4390 1.4390 3.1725 3.1725 3.1847 3.1847 3.3423 3.3423 3.5415 3.5415 10.3967 10.3967 10.4499 10.4499 12.2505 12.2505 13.3064 13.3064 13.3260 13.3260 k = 0.0000 0.1154-0.0000 ( 2245 PWs) bands (ev): -18.7901 -18.7901 -5.2801 -5.2801 -3.2557 -3.2557 -3.1876 -3.1876 1.4295 1.4295 1.4423 1.4423 3.1738 3.1738 3.1890 3.1890 3.3426 3.3426 3.5771 3.5771 10.3722 10.3722 10.4527 10.4527 12.2000 12.2000 13.1977 13.1977 13.2222 13.2222 k = 0.0000 0.1282-0.0000 ( 2237 PWs) bands (ev): -18.7890 -18.7890 -5.2845 -5.2845 -3.2692 -3.2692 -3.1866 -3.1866 1.4303 1.4303 1.4458 1.4458 3.1752 3.1752 3.1938 3.1938 3.3430 3.3430 3.6166 3.6166 10.3387 10.3387 10.4558 10.4558 12.1516 12.1516 13.0903 13.0903 13.1262 13.1262 k = 0.0000 0.1410-0.0000 ( 2244 PWs) bands (ev): -18.7878 -18.7878 -5.2892 -5.2892 -3.2837 -3.2837 -3.1855 -3.1855 1.4312 1.4312 1.4496 1.4496 3.1767 3.1767 3.1989 3.1989 3.3434 3.3434 3.6597 3.6597 10.2949 10.2949 10.4591 10.4591 12.1055 12.1055 12.9847 12.9847 13.0408 13.0408 k = 0.0000 0.1538-0.0000 ( 2244 PWs) bands (ev): -18.7866 -18.7866 -5.2943 -5.2943 -3.2989 -3.2989 -3.1842 -3.1842 1.4321 1.4321 1.4537 1.4537 3.1784 3.1784 3.2044 3.2044 3.3439 3.3439 3.7064 3.7064 10.2400 10.2400 10.4627 10.4627 12.0615 12.0615 12.8810 12.8810 12.9688 12.9688 k = 0.0000 0.1667-0.0000 ( 2244 PWs) bands (ev): -18.7852 -18.7852 -5.2997 -5.2997 -3.3147 -3.3147 -3.1830 -3.1830 1.4331 1.4331 1.4579 1.4579 3.1801 3.1801 3.2101 3.2101 3.3443 3.3443 3.7566 3.7566 10.1736 10.1736 10.4665 10.4665 12.0182 12.0182 12.7797 12.7797 12.9131 12.9131 k = 0.0000 0.1795-0.0000 ( 2252 PWs) bands (ev): -18.7838 -18.7838 -5.3055 -5.3055 -3.3309 -3.3309 -3.1816 -3.1816 1.4341 1.4341 1.4623 1.4623 3.1820 3.1820 3.2162 3.2162 3.3448 3.3448 3.8100 3.8100 10.0958 10.0958 10.4706 10.4706 11.9738 11.9738 12.6808 12.6808 12.8765 12.8765 k = 0.0000 0.1923-0.0000 ( 2252 PWs) bands (ev): -18.7823 -18.7823 -5.3116 -5.3116 -3.3476 -3.3476 -3.1802 -3.1802 1.4351 1.4351 1.4668 1.4668 3.1839 3.1839 3.2225 3.2225 3.3454 3.3454 3.8666 3.8666 10.0072 10.0072 10.4748 10.4748 11.9267 11.9267 12.5846 12.5846 12.8608 12.8608 k = 0.0000 0.2051-0.0000 ( 2260 PWs) bands (ev): -18.7808 -18.7808 -5.3180 -5.3180 -3.3644 -3.3644 -3.1788 -3.1788 1.4362 1.4362 1.4715 1.4715 3.1858 3.1858 3.2290 3.2290 3.3459 3.3459 3.9262 3.9262 9.9089 9.9089 10.4792 10.4792 11.8757 11.8757 12.4912 12.4912 12.8668 12.8668 k = 0.0000 0.2179-0.0000 ( 2260 PWs) bands (ev): -18.7792 -18.7792 -5.3246 -5.3246 -3.3813 -3.3813 -3.1773 -3.1773 1.4373 1.4373 1.4762 1.4762 3.1879 3.1879 3.2356 3.2356 3.3465 3.3465 3.9887 3.9887 9.8021 9.8021 10.4838 10.4838 11.8209 11.8209 12.4008 12.4008 12.8941 12.8941 k = 0.0000 0.2308-0.0000 ( 2260 PWs) bands (ev): -18.7776 -18.7776 -5.3314 -5.3314 -3.3982 -3.3982 -3.1758 -3.1758 1.4385 1.4385 1.4809 1.4809 3.1899 3.1899 3.2424 3.2424 3.3471 3.3471 4.0539 4.0539 9.6882 9.6882 10.4884 10.4884 11.7628 11.7628 12.3136 12.3136 12.9410 12.9410 k = 0.0000 0.2436-0.0000 ( 2268 PWs) bands (ev): -18.7760 -18.7760 -5.3384 -5.3384 -3.4150 -3.4150 -3.1743 -3.1743 1.4396 1.4396 1.4857 1.4857 3.1920 3.1920 3.2492 3.2492 3.3477 3.3477 4.1216 4.1216 9.5684 9.5684 10.4931 10.4931 11.7026 11.7026 12.2295 12.2295 13.0058 13.0058 k = 0.0000 0.2564-0.0000 ( 2268 PWs) bands (ev): -18.7744 -18.7744 -5.3455 -5.3455 -3.4314 -3.4314 -3.1728 -3.1728 1.4408 1.4408 1.4904 1.4904 3.1941 3.1941 3.2560 3.2560 3.3484 3.3484 4.1917 4.1917 9.4441 9.4441 10.4979 10.4979 11.6414 11.6414 12.1489 12.1489 13.0863 13.0863 k = 0.0000 0.2692-0.0000 ( 2268 PWs) bands (ev): -18.7728 -18.7728 -5.3527 -5.3527 -3.4475 -3.4475 -3.1712 -3.1712 1.4419 1.4419 1.4951 1.4951 3.1962 3.1962 3.2629 3.2629 3.3490 3.3490 4.2639 4.2639 9.3164 9.3164 10.5028 10.5028 11.5802 11.5802 12.0717 12.0717 13.1806 13.1806 k = 0.0000 0.2821-0.0000 ( 2260 PWs) bands (ev): -18.7712 -18.7712 -5.3599 -5.3599 -3.4632 -3.4632 -3.1697 -3.1697 1.4431 1.4431 1.4997 1.4997 3.1983 3.1983 3.2696 3.2696 3.3497 3.3497 4.3381 4.3381 9.1864 9.1864 10.5076 10.5076 11.5199 11.5199 11.9982 11.9982 13.2872 13.2872 k = 0.0000 0.2949-0.0000 ( 2252 PWs) bands (ev): -18.7696 -18.7696 -5.3671 -5.3671 -3.4782 -3.4782 -3.1683 -3.1683 1.4442 1.4442 1.5041 1.5041 3.2003 3.2003 3.2763 3.2763 3.3503 3.3503 4.4140 4.4140 9.0551 9.0551 10.5124 10.5124 11.4613 11.4613 11.9283 11.9283 13.4047 13.4047 k = 0.0000 0.3077-0.0000 ( 2252 PWs) bands (ev): -18.7681 -18.7681 -5.3743 -5.3743 -3.4927 -3.4927 -3.1668 -3.1668 1.4453 1.4453 1.5085 1.5085 3.2023 3.2023 3.2828 3.2828 3.3510 3.3510 4.4913 4.4913 8.9234 8.9234 10.5171 10.5171 11.4047 11.4047 11.8622 11.8622 13.5318 13.5318 k = 0.0000 0.3205-0.0000 ( 2252 PWs) bands (ev): -18.7666 -18.7666 -5.3812 -5.3812 -3.5065 -3.5065 -3.1654 -3.1654 1.4464 1.4464 1.5126 1.5126 3.2043 3.2043 3.2891 3.2891 3.3516 3.3516 4.5698 4.5698 8.7922 8.7922 10.5217 10.5217 11.3507 11.3507 11.8000 11.8000 13.6674 13.6674 k = 0.0000 0.3333-0.0000 ( 2260 PWs) bands (ev): -18.7652 -18.7652 -5.3881 -5.3881 -3.5195 -3.5195 -3.1641 -3.1641 1.4474 1.4474 1.5166 1.5166 3.2061 3.2061 3.2952 3.2952 3.3522 3.3522 4.6492 4.6492 8.6622 8.6622 10.5261 10.5261 11.2996 11.2996 11.7417 11.7417 13.8107 13.8107 k = 0.0000 0.3462-0.0000 ( 2252 PWs) bands (ev): -18.7638 -18.7638 -5.3946 -5.3946 -3.5318 -3.5318 -3.1628 -3.1628 1.4484 1.4484 1.5204 1.5204 3.2079 3.2079 3.3010 3.3010 3.3528 3.3528 4.7288 4.7288 8.5344 8.5344 10.5304 10.5304 11.2516 11.2516 11.6874 11.6874 13.9607 13.9607 k = 0.0000 0.3590-0.0000 ( 2252 PWs) bands (ev): -18.7625 -18.7625 -5.4009 -5.4009 -3.5431 -3.5431 -3.1616 -3.1616 1.4494 1.4494 1.5239 1.5239 3.2096 3.2096 3.3064 3.3064 3.3534 3.3534 4.8084 4.8084 8.4095 8.4095 10.5345 10.5345 11.2070 11.2070 11.6373 11.6373 14.1165 14.1165 k = 0.0000 0.3718-0.0000 ( 2260 PWs) bands (ev): -18.7613 -18.7613 -5.4068 -5.4068 -3.5536 -3.5536 -3.1604 -3.1604 1.4503 1.4503 1.5272 1.5272 3.2112 3.2112 3.3116 3.3116 3.3539 3.3539 4.8873 4.8873 8.2885 8.2885 10.5384 10.5384 11.1658 11.1658 11.5913 11.5913 14.2772 14.2772 k = 0.0000 0.3846-0.0000 ( 2264 PWs) bands (ev): -18.7602 -18.7602 -5.4124 -5.4124 -3.5632 -3.5632 -3.1594 -3.1594 1.4511 1.4511 1.5303 1.5303 3.2127 3.2127 3.3163 3.3163 3.3544 3.3544 4.9648 4.9648 8.1722 8.1722 10.5420 10.5420 11.1282 11.1282 11.5495 11.5495 14.4417 14.4417 k = 0.0000 0.3974-0.0000 ( 2272 PWs) bands (ev): -18.7592 -18.7592 -5.4174 -5.4174 -3.5718 -3.5718 -3.1584 -3.1584 1.4518 1.4518 1.5330 1.5330 3.2141 3.2141 3.3207 3.3207 3.3549 3.3549 5.0399 5.0399 8.0618 8.0618 10.5453 10.5453 11.0944 11.0944 11.5119 11.5119 14.4681 14.4681 k = 0.0000 0.4103-0.0000 ( 2264 PWs) bands (ev): -18.7582 -18.7582 -5.4221 -5.4221 -3.5795 -3.5795 -3.1575 -3.1575 1.4525 1.4525 1.5355 1.5355 3.2153 3.2153 3.3246 3.3246 3.3553 3.3553 5.1118 5.1118 7.9586 7.9586 10.5482 10.5482 11.0643 11.0643 11.4787 11.4787 14.4664 14.4664 k = 0.0000 0.4231-0.0000 ( 2252 PWs) bands (ev): -18.7574 -18.7574 -5.4261 -5.4261 -3.5862 -3.5862 -3.1568 -3.1568 1.4531 1.4531 1.5377 1.5377 3.2164 3.2164 3.3280 3.3280 3.3557 3.3557 5.1791 5.1791 7.8638 7.8638 10.5509 10.5509 11.0382 11.0382 11.4498 11.4498 14.4649 14.4649 k = 0.0000 0.4359-0.0000 ( 2252 PWs) bands (ev): -18.7567 -18.7567 -5.4297 -5.4297 -3.5918 -3.5918 -3.1561 -3.1561 1.4536 1.4536 1.5395 1.5395 3.2173 3.2173 3.3309 3.3309 3.3561 3.3561 5.2403 5.2403 7.7790 7.7790 10.5531 10.5531 11.0159 11.0159 11.4253 11.4253 14.4636 14.4636 k = 0.0000 0.4487-0.0000 ( 2256 PWs) bands (ev): -18.7562 -18.7562 -5.4326 -5.4326 -3.5965 -3.5965 -3.1556 -3.1556 1.4540 1.4540 1.5410 1.5410 3.2180 3.2180 3.3334 3.3334 3.3563 3.3563 5.2940 5.2940 7.7060 7.7060 10.5550 10.5550 10.9977 10.9977 11.4053 11.4053 14.4625 14.4625 k = 0.0000 0.4615-0.0000 ( 2256 PWs) bands (ev): -18.7557 -18.7557 -5.4349 -5.4349 -3.6001 -3.6001 -3.1551 -3.1551 1.4543 1.4543 1.5422 1.5422 3.2186 3.2186 3.3353 3.3353 3.3565 3.3565 5.3382 5.3382 7.6467 7.6467 10.5565 10.5565 10.9834 10.9834 11.3896 11.3896 14.4616 14.4616 k = 0.0000 0.4744-0.0000 ( 2256 PWs) bands (ev): -18.7554 -18.7554 -5.4365 -5.4365 -3.6027 -3.6027 -3.1548 -3.1548 1.4546 1.4546 1.5431 1.5431 3.2191 3.2191 3.3366 3.3366 3.3567 3.3567 5.3713 5.3713 7.6027 7.6027 10.5575 10.5575 10.9733 10.9733 11.3784 11.3784 14.4610 14.4610 k = 0.0000 0.4872-0.0000 ( 2252 PWs) bands (ev): -18.7552 -18.7552 -5.4375 -5.4375 -3.6042 -3.6042 -3.1547 -3.1547 1.4547 1.4547 1.5436 1.5436 3.2193 3.2193 3.3375 3.3375 3.3568 3.3568 5.3919 5.3919 7.5756 7.5756 10.5582 10.5582 10.9671 10.9671 11.3717 11.3717 14.4606 14.4606 k = 0.0000 0.5000-0.0000 ( 2240 PWs) bands (ev): -18.7551 -18.7551 -5.4379 -5.4379 -3.6048 -3.6048 -3.1546 -3.1546 1.4548 1.4548 1.5437 1.5437 3.2194 3.2194 3.3377 3.3377 3.3568 3.3568 5.3989 5.3989 7.5664 7.5664 10.5584 10.5584 10.9651 10.9651 11.3695 11.3695 14.4605 14.4605 k = 0.0000 0.5000-0.0000 ( 2240 PWs) bands (ev): -18.7551 -18.7551 -5.4379 -5.4379 -3.6048 -3.6048 -3.1546 -3.1546 1.4548 1.4548 1.5437 1.5437 3.2194 3.2194 3.3377 3.3377 3.3568 3.3568 5.3989 5.3989 7.5664 7.5664 10.5584 10.5584 10.9651 10.9651 11.3695 11.3695 14.4605 14.4605 k = 0.0128 0.5000-0.0000 ( 2248 PWs) bands (ev): -18.7551 -18.7551 -5.4379 -5.4379 -3.6048 -3.6048 -3.1550 -3.1550 1.4548 1.4548 1.5436 1.5436 3.2194 3.2194 3.3377 3.3377 3.3565 3.3565 5.3983 5.3983 7.5694 7.5694 10.5606 10.5606 10.9652 10.9652 11.3694 11.3694 14.4571 14.4571 k = 0.0256 0.5000-0.0000 ( 2248 PWs) bands (ev): -18.7549 -18.7549 -5.4381 -5.4381 -3.6049 -3.6049 -3.1563 -3.1563 1.4547 1.4547 1.5432 1.5432 3.2195 3.2195 3.3376 3.3376 3.3555 3.3555 5.3967 5.3967 7.5784 7.5784 10.5672 10.5672 10.9652 10.9652 11.3694 11.3694 14.4470 14.4470 k = 0.0385 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7546 -18.7546 -5.4385 -5.4385 -3.6051 -3.6051 -3.1584 -3.1584 1.4547 1.4547 1.5426 1.5426 3.2195 3.2195 3.3374 3.3374 3.3538 3.3538 5.3939 5.3939 7.5933 7.5933 10.5782 10.5782 10.9650 10.9650 11.3697 11.3697 14.4304 14.4304 k = 0.0513 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7542 -18.7542 -5.4389 -5.4389 -3.6054 -3.6054 -3.1612 -3.1612 1.4546 1.4546 1.5417 1.5417 3.2195 3.2195 3.3372 3.3372 3.3515 3.3515 5.3901 5.3901 7.6140 7.6140 10.5934 10.5934 10.9641 10.9641 11.3709 11.3709 14.4076 14.4076 k = 0.0641 0.5000-0.0000 ( 2248 PWs) bands (ev): -18.7537 -18.7537 -5.4395 -5.4395 -3.6059 -3.6059 -3.1648 -3.1648 1.4545 1.4545 1.5405 1.5405 3.2196 3.2196 3.3368 3.3368 3.3487 3.3487 5.3852 5.3852 7.6405 7.6405 10.6129 10.6129 10.9618 10.9618 11.3738 11.3738 14.3792 14.3792 k = 0.0769 0.5000-0.0000 ( 2248 PWs) bands (ev): -18.7530 -18.7530 -5.4402 -5.4402 -3.6064 -3.6064 -3.1691 -3.1691 1.4544 1.4544 1.5391 1.5391 3.2195 3.2195 3.3361 3.3361 3.3457 3.3457 5.3794 5.3794 7.6727 7.6727 10.6365 10.6365 10.9575 10.9575 11.3793 11.3793 14.3455 14.3455 k = 0.0897 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7523 -18.7523 -5.4411 -5.4411 -3.6072 -3.6072 -3.1739 -3.1739 1.4542 1.4542 1.5375 1.5375 3.2195 3.2195 3.3346 3.3346 3.3429 3.3429 5.3726 5.3726 7.7103 7.7103 10.6640 10.6640 10.9505 10.9505 11.3882 11.3882 14.3072 14.3072 k = 0.1026 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7515 -18.7515 -5.4421 -5.4421 -3.6081 -3.6081 -3.1793 -3.1793 1.4540 1.4540 1.5357 1.5357 3.2193 3.2193 3.3316 3.3316 3.3411 3.3411 5.3651 5.3651 7.7531 7.7531 10.6953 10.6953 10.9404 10.9404 11.4013 11.4013 14.2648 14.2648 k = 0.1154 0.5000-0.0000 ( 2254 PWs) bands (ev): -18.7505 -18.7505 -5.4433 -5.4433 -3.6092 -3.6092 -3.1850 -3.1850 1.4537 1.4537 1.5337 1.5337 3.2190 3.2190 3.3271 3.3271 3.3405 3.3405 5.3568 5.3568 7.8011 7.8011 10.7302 10.7302 10.9267 10.9267 11.4191 11.4191 14.2191 14.2191 k = 0.1282 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7495 -18.7495 -5.4446 -5.4446 -3.6106 -3.6106 -3.1910 -3.1910 1.4534 1.4534 1.5315 1.5315 3.2185 3.2185 3.3217 3.3217 3.3405 3.3405 5.3478 5.3478 7.8539 7.8539 10.7683 10.7683 10.9094 10.9094 11.4419 11.4419 14.1706 14.1706 k = 0.1410 0.5000-0.0000 ( 2260 PWs) bands (ev): -18.7484 -18.7484 -5.4461 -5.4461 -3.6123 -3.6123 -3.1972 -3.1972 1.4530 1.4530 1.5291 1.5291 3.2178 3.2178 3.3156 3.3156 3.3410 3.3410 5.3383 5.3383 7.9114 7.9114 10.8093 10.8093 10.8888 10.8888 11.4699 11.4699 14.1199 14.1199 k = 0.1538 0.5000-0.0000 ( 2254 PWs) bands (ev): -18.7472 -18.7472 -5.4477 -5.4477 -3.6143 -3.6143 -3.2035 -3.2035 1.4525 1.4525 1.5267 1.5267 3.2169 3.2169 3.3091 3.3091 3.3418 3.3418 5.3283 5.3283 7.9733 7.9733 10.8518 10.8518 10.8663 10.8663 11.5029 11.5029 14.0675 14.0675 k = 0.1667 0.5000-0.0000 ( 2250 PWs) bands (ev): -18.7460 -18.7460 -5.4494 -5.4494 -3.6167 -3.6167 -3.2097 -3.2097 1.4519 1.4519 1.5240 1.5240 3.2157 3.2157 3.3022 3.3022 3.3430 3.3430 5.3179 5.3179 8.0393 8.0393 10.8380 10.8380 10.8995 10.8995 11.5408 11.5408 14.0140 14.0140 k = 0.1795 0.5000-0.0000 ( 2250 PWs) bands (ev): -18.7447 -18.7447 -5.4513 -5.4513 -3.6194 -3.6194 -3.2158 -3.2158 1.4512 1.4512 1.5213 1.5213 3.2142 3.2142 3.2950 3.2950 3.3445 3.3445 5.3073 5.3073 8.1093 8.1093 10.8094 10.8094 10.9469 10.9469 11.5832 11.5832 13.9598 13.9598 k = 0.1923 0.5000-0.0000 ( 2250 PWs) bands (ev): -18.7433 -18.7433 -5.4534 -5.4534 -3.6225 -3.6225 -3.2217 -3.2217 1.4504 1.4504 1.5186 1.5186 3.2124 3.2124 3.2876 3.2876 3.3463 3.3463 5.2966 5.2966 8.1829 8.1829 10.7790 10.7790 10.9954 10.9954 11.6299 11.6299 13.9053 13.9053 k = 0.2051 0.5000-0.0000 ( 2250 PWs) bands (ev): -18.7419 -18.7419 -5.4556 -5.4556 -3.6260 -3.6260 -3.2272 -3.2272 1.4495 1.4495 1.5158 1.5158 3.2103 3.2103 3.2800 3.2800 3.3485 3.3485 5.2857 5.2857 8.2599 8.2599 10.7471 10.7471 11.0444 11.0444 11.6807 11.6807 13.8510 13.8510 k = 0.2179 0.5000-0.0000 ( 2254 PWs) bands (ev): -18.7405 -18.7405 -5.4579 -5.4579 -3.6298 -3.6298 -3.2324 -3.2324 1.4485 1.4485 1.5129 1.5129 3.2079 3.2079 3.2723 3.2723 3.3510 3.3510 5.2749 5.2749 8.3399 8.3399 10.7142 10.7142 11.0930 11.0930 11.7353 11.7353 13.7972 13.7972 k = 0.2308 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7390 -18.7390 -5.4604 -5.4604 -3.6340 -3.6340 -3.2371 -3.2371 1.4474 1.4474 1.5101 1.5101 3.2052 3.2052 3.2645 3.2645 3.3538 3.3538 5.2643 5.2643 8.4228 8.4228 10.6807 10.6807 11.1405 11.1405 11.7936 11.7936 13.7443 13.7443 k = 0.2436 0.5000-0.0000 ( 2244 PWs) bands (ev): -18.7376 -18.7376 -5.4629 -5.4629 -3.6386 -3.6386 -3.2414 -3.2414 1.4462 1.4462 1.5073 1.5073 3.2023 3.2023 3.2568 3.2568 3.3568 3.3568 5.2539 5.2539 8.5083 8.5083 10.6469 10.6469 11.1858 11.1858 11.8551 11.8551 13.6924 13.6924 k = 0.2564 0.5000-0.0000 ( 2244 PWs) bands (ev): -18.7361 -18.7361 -5.4656 -5.4656 -3.6435 -3.6435 -3.2451 -3.2451 1.4448 1.4448 1.5045 1.5045 3.1991 3.1991 3.2491 3.2491 3.3600 3.3600 5.2437 5.2437 8.5961 8.5961 10.6131 10.6131 11.2279 11.2279 11.9197 11.9197 13.6419 13.6419 k = 0.2692 0.5000-0.0000 ( 2250 PWs) bands (ev): -18.7346 -18.7346 -5.4684 -5.4684 -3.6486 -3.6486 -3.2484 -3.2484 1.4433 1.4433 1.5018 1.5018 3.1957 3.1957 3.2415 3.2415 3.3635 3.3635 5.2340 5.2340 8.6860 8.6860 10.5795 10.5795 11.2659 11.2659 11.9872 11.9872 13.5929 13.5929 k = 0.2821 0.5000-0.0000 ( 2246 PWs) bands (ev): -18.7332 -18.7332 -5.4712 -5.4712 -3.6539 -3.6539 -3.2511 -3.2511 1.4418 1.4418 1.4992 1.4992 3.1921 3.1921 3.2340 3.2340 3.3670 3.3670 5.2247 5.2247 8.7776 8.7776 10.5465 10.5465 11.2987 11.2987 12.0572 12.0572 13.5458 13.5458 k = 0.2949 0.5000-0.0000 ( 2242 PWs) bands (ev): -18.7317 -18.7317 -5.4740 -5.4740 -3.6593 -3.6593 -3.2534 -3.2534 1.4401 1.4401 1.4967 1.4967 3.1884 3.1884 3.2267 3.2267 3.3707 3.3707 5.2159 5.2159 8.8707 8.8707 10.5143 10.5143 11.3252 11.3252 12.1296 12.1296 13.5006 13.5006 k = 0.3077 0.5000-0.0000 ( 2242 PWs) bands (ev): -18.7303 -18.7303 -5.4769 -5.4769 -3.6648 -3.6648 -3.2552 -3.2552 1.4384 1.4384 1.4943 1.4943 3.1847 3.1847 3.2196 3.2196 3.3744 3.3744 5.2076 5.2076 8.9650 8.9650 10.4831 10.4831 11.3445 11.3445 12.2040 12.2040 13.4575 13.4575 k = 0.3205 0.5000-0.0000 ( 2242 PWs) bands (ev): -18.7289 -18.7289 -5.4798 -5.4798 -3.6703 -3.6703 -3.2566 -3.2566 1.4367 1.4367 1.4920 1.4920 3.1808 3.1808 3.2128 3.2128 3.3780 3.3780 5.2000 5.2000 9.0602 9.0602 10.4531 10.4531 11.3558 11.3558 12.2800 12.2800 13.4167 13.4167 k = 0.3333 0.5000-0.0000 ( 2246 PWs) bands (ev): -18.7276 -18.7276 -5.4826 -5.4826 -3.6758 -3.6758 -3.2576 -3.2576 1.4349 1.4349 1.4899 1.4899 3.1770 3.1770 3.2063 3.2063 3.3817 3.3817 5.1929 5.1929 9.1559 9.1559 10.4247 10.4247 11.3585 11.3585 12.3575 12.3575 13.3783 13.3783 k = 0.3462 0.5000-0.0000 ( 2244 PWs) bands (ev): -18.7264 -18.7264 -5.4854 -5.4854 -3.6811 -3.6811 -3.2583 -3.2583 1.4331 1.4331 1.4879 1.4879 3.1733 3.1733 3.2001 3.2001 3.3852 3.3852 5.1864 5.1864 9.2518 9.2518 10.3982 10.3982 11.3521 11.3521 12.4358 12.4358 13.3424 13.3424 k = 0.3590 0.5000-0.0000 ( 2248 PWs) bands (ev): -18.7252 -18.7252 -5.4881 -5.4881 -3.6862 -3.6862 -3.2587 -3.2587 1.4313 1.4313 1.4861 1.4861 3.1696 3.1696 3.1944 3.1944 3.3886 3.3886 5.1806 5.1806 9.3474 9.3474 10.3738 10.3738 11.3367 11.3367 12.5147 12.5147 13.3090 13.3090 k = 0.3718 0.5000-0.0000 ( 2252 PWs) bands (ev): -18.7241 -18.7241 -5.4906 -5.4906 -3.6910 -3.6910 -3.2589 -3.2589 1.4296 1.4296 1.4844 1.4844 3.1661 3.1661 3.1890 3.1890 3.3918 3.3918 5.1753 5.1753 9.4421 9.4421 10.3518 10.3518 11.3124 11.3124 12.5936 12.5936 13.2783 13.2783 k = 0.3846 0.5000-0.0000 ( 2248 PWs) bands (ev): -18.7231 -18.7231 -5.4930 -5.4930 -3.6956 -3.6956 -3.2589 -3.2589 1.4280 1.4280 1.4829 1.4829 3.1628 3.1628 3.1840 3.1840 3.3948 3.3948 5.1707 5.1707 9.5352 9.5352 10.3329 10.3329 11.2798 11.2798 12.6717 12.6717 13.2504 13.2504 k = 0.3974 0.5000-0.0000 ( 2244 PWs) bands (ev): -18.7221 -18.7221 -5.4953 -5.4953 -3.6998 -3.6998 -3.2588 -3.2588 1.4264 1.4264 1.4815 1.4815 3.1597 3.1597 3.1795 3.1795 3.3975 3.3975 5.1666 5.1666 9.6257 9.6257 10.3175 10.3175 11.2396 11.2396 12.7482 12.7482 13.2252 13.2252 k = 0.4103 0.5000-0.0000 ( 2240 PWs) bands (ev): -18.7213 -18.7213 -5.4974 -5.4974 -3.7036 -3.7036 -3.2585 -3.2585 1.4250 1.4250 1.4803 1.4803 3.1569 3.1569 3.1755 3.1755 3.4000 3.4000 5.1631 5.1631 9.7122 9.7122 10.3065 10.3065 11.1928 11.1928 12.8222 12.8222 13.2029 13.2029 k = 0.4231 0.5000-0.0000 ( 2236 PWs) bands (ev): -18.7205 -18.7205 -5.4992 -5.4992 -3.7069 -3.7069 -3.2583 -3.2583 1.4237 1.4237 1.4792 1.4792 3.1544 3.1544 3.1720 3.1720 3.4022 3.4022 5.1602 5.1602 9.7929 9.7929 10.3012 10.3012 11.1410 11.1410 12.8923 12.8923 13.1835 13.1835 k = 0.4359 0.5000-0.0000 ( 2240 PWs) bands (ev): -18.7199 -18.7199 -5.5008 -5.5008 -3.7098 -3.7098 -3.2580 -3.2580 1.4226 1.4226 1.4783 1.4783 3.1522 3.1522 3.1690 3.1690 3.4041 3.4041 5.1577 5.1577 9.8650 9.8650 10.3029 10.3029 11.0857 11.0857 12.9570 12.9570 13.1671 13.1671 k = 0.4487 0.5000-0.0000 ( 2236 PWs) bands (ev): -18.7194 -18.7194 -5.5021 -5.5021 -3.7122 -3.7122 -3.2577 -3.2577 1.4216 1.4216 1.4776 1.4776 3.1503 3.1503 3.1665 3.1665 3.4057 3.4057 5.1558 5.1558 9.9253 9.9253 10.3132 10.3132 11.0293 11.0293 13.0144 13.0144 13.1535 13.1535 k = 0.4615 0.5000-0.0000 ( 2240 PWs) bands (ev): -18.7189 -18.7189 -5.5032 -5.5032 -3.7141 -3.7141 -3.2575 -3.2575 1.4209 1.4209 1.4770 1.4770 3.1489 3.1489 3.1645 3.1645 3.4069 3.4069 5.1543 5.1543 9.9712 9.9712 10.3319 10.3319 10.9753 10.9753 13.0624 13.0624 13.1430 13.1430 k = 0.4744 0.5000-0.0000 ( 2224 PWs) bands (ev): -18.7186 -18.7186 -5.5039 -5.5039 -3.7155 -3.7155 -3.2573 -3.2573 1.4203 1.4203 1.4766 1.4766 3.1478 3.1478 3.1632 3.1632 3.4078 3.4078 5.1533 5.1533 10.0019 10.0019 10.3555 10.3555 10.9283 10.9283 13.0987 13.0987 13.1356 13.1356 k = 0.4872 0.5000-0.0000 ( 2216 PWs) bands (ev): -18.7185 -18.7185 -5.5044 -5.5044 -3.7163 -3.7163 -3.2572 -3.2572 1.4200 1.4200 1.4764 1.4764 3.1472 3.1472 3.1623 3.1623 3.4083 3.4083 5.1526 5.1526 10.0188 10.0188 10.3759 10.3759 10.8951 10.8951 13.1212 13.1212 13.1313 13.1313 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -18.7184 -18.7184 -5.5046 -5.5046 -3.7166 -3.7166 -3.2571 -3.2571 1.4199 1.4199 1.4763 1.4763 3.1470 3.1470 3.1620 3.1620 3.4085 3.4085 5.1524 5.1524 10.0242 10.0242 10.3842 10.3842 10.8829 10.8829 13.1274 13.1274 13.1314 13.1314 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -18.7184 -18.7184 -5.5046 -5.5046 -3.7166 -3.7166 -3.2571 -3.2571 1.4199 1.4199 1.4763 1.4763 3.1470 3.1470 3.1620 3.1620 3.4085 3.4085 5.1524 5.1524 10.0242 10.0242 10.3842 10.3842 10.8829 10.8829 13.1274 13.1274 13.1314 13.1314 k = 0.4907 0.4907-0.0000 ( 2216 PWs) bands (ev): -18.7185 -18.7185 -5.5044 -5.5044 -3.7163 -3.7163 -3.2572 -3.2572 1.4200 1.4200 1.4764 1.4764 3.1472 3.1472 3.1623 3.1623 3.4083 3.4083 5.1526 5.1526 10.0186 10.0186 10.3756 10.3756 10.8956 10.8956 13.1216 13.1216 13.1306 13.1306 k = 0.4815 0.4815-0.0000 ( 2228 PWs) bands (ev): -18.7186 -18.7186 -5.5039 -5.5039 -3.7154 -3.7154 -3.2573 -3.2573 1.4204 1.4204 1.4766 1.4766 3.1478 3.1478 3.1632 3.1632 3.4078 3.4078 5.1533 5.1533 10.0014 10.0014 10.3538 10.3538 10.9303 10.9303 13.1006 13.1006 13.1326 13.1326 k = 0.4722 0.4722-0.0000 ( 2232 PWs) bands (ev): -18.7190 -18.7190 -5.5031 -5.5031 -3.7140 -3.7140 -3.2575 -3.2575 1.4209 1.4209 1.4771 1.4771 3.1489 3.1489 3.1646 3.1646 3.4068 3.4068 5.1542 5.1542 9.9714 9.9714 10.3276 10.3276 10.9794 10.9794 13.0667 13.0667 13.1364 13.1364 k = 0.4630 0.4630-0.0000 ( 2240 PWs) bands (ev): -18.7194 -18.7194 -5.5020 -5.5020 -3.7120 -3.7120 -3.2578 -3.2578 1.4217 1.4217 1.4776 1.4776 3.1504 3.1504 3.1666 3.1666 3.4055 3.4055 5.1555 5.1555 9.9280 9.9280 10.3042 10.3042 11.0362 11.0362 13.0224 13.0224 13.1417 13.1417 k = 0.4537 0.4537-0.0000 ( 2234 PWs) bands (ev): -18.7200 -18.7200 -5.5005 -5.5005 -3.7094 -3.7094 -3.2581 -3.2581 1.4227 1.4227 1.4783 1.4783 3.1523 3.1523 3.1692 3.1692 3.4039 3.4039 5.1568 5.1568 9.8728 9.8728 10.2871 10.2871 11.0959 11.0959 12.9699 12.9699 13.1486 13.1486 k = 0.4444 0.4444-0.0000 ( 2230 PWs) bands (ev): -18.7206 -18.7206 -5.4988 -5.4988 -3.7062 -3.7062 -3.2585 -3.2585 1.4239 1.4239 1.4792 1.4792 3.1546 3.1546 3.1722 3.1722 3.4019 3.4019 5.1581 5.1581 9.8087 9.8087 10.2764 10.2764 11.1554 11.1554 12.9115 12.9115 13.1571 13.1571 k = 0.4352 0.4352-0.0000 ( 2230 PWs) bands (ev): -18.7214 -18.7214 -5.4967 -5.4967 -3.7025 -3.7025 -3.2590 -3.2590 1.4252 1.4252 1.4801 1.4801 3.1572 3.1572 3.1758 3.1758 3.3995 3.3995 5.1592 5.1592 9.7391 9.7391 10.2711 10.2711 11.2126 11.2126 12.8491 12.8491 13.1671 13.1671 k = 0.4259 0.4259-0.0000 ( 2238 PWs) bands (ev): -18.7223 -18.7223 -5.4943 -5.4943 -3.6982 -3.6982 -3.2594 -3.2594 1.4267 1.4267 1.4812 1.4812 3.1600 3.1600 3.1798 3.1798 3.3968 3.3968 5.1597 5.1597 9.6670 9.6670 10.2698 10.2698 11.2662 11.2662 12.7845 12.7845 13.1786 13.1786 k = 0.4167 0.4167-0.0000 ( 2244 PWs) bands (ev): -18.7234 -18.7234 -5.4916 -5.4916 -3.6932 -3.6932 -3.2599 -3.2599 1.4283 1.4283 1.4823 1.4823 3.1631 3.1631 3.1842 3.1842 3.3938 3.3938 5.1595 5.1595 9.5946 9.5946 10.2714 10.2714 11.3151 11.3151 12.7190 12.7190 13.1916 13.1916 k = 0.4074 0.4074-0.0000 ( 2244 PWs) bands (ev): -18.7245 -18.7245 -5.4885 -5.4885 -3.6877 -3.6877 -3.2604 -3.2604 1.4300 1.4300 1.4835 1.4835 3.1664 3.1664 3.1889 3.1889 3.3905 3.3905 5.1581 5.1581 9.5239 9.5239 10.2753 10.2753 11.3587 11.3587 12.6537 12.6537 13.2061 13.2061 k = 0.3981 0.3981-0.0000 ( 2244 PWs) bands (ev): -18.7258 -18.7258 -5.4852 -5.4852 -3.6816 -3.6816 -3.2609 -3.2609 1.4318 1.4318 1.4847 1.4847 3.1698 3.1698 3.1940 3.1940 3.3868 3.3868 5.1552 5.1552 9.4563 9.4563 10.2809 10.2809 11.3967 11.3967 12.5896 12.5896 13.2221 13.2221 k = 0.3889 0.3889-0.0000 ( 2246 PWs) bands (ev): -18.7271 -18.7271 -5.4815 -5.4815 -3.6749 -3.6749 -3.2614 -3.2614 1.4337 1.4337 1.4859 1.4859 3.1732 3.1732 3.1994 3.1994 3.3829 3.3829 5.1505 5.1505 9.3929 9.3929 10.2878 10.2878 11.4286 11.4286 12.5273 12.5273 13.2396 13.2396 k = 0.3796 0.3796-0.0000 ( 2258 PWs) bands (ev): -18.7285 -18.7285 -5.4776 -5.4776 -3.6676 -3.6676 -3.2618 -3.2618 1.4356 1.4356 1.4871 1.4871 3.1768 3.1768 3.2051 3.2051 3.3787 3.3787 5.1435 5.1435 9.3349 9.3349 10.2957 10.2957 11.4546 11.4546 12.4674 12.4674 13.2585 13.2585 k = 0.3704 0.3704-0.0000 ( 2254 PWs) bands (ev): -18.7301 -18.7301 -5.4733 -5.4733 -3.6597 -3.6597 -3.2621 -3.2621 1.4375 1.4375 1.4882 1.4882 3.1802 3.1802 3.2109 3.2109 3.3743 3.3743 5.1339 5.1339 9.2832 9.2832 10.3044 10.3044 11.4746 11.4746 12.4105 12.4105 13.2790 13.2790 k = 0.3611 0.3611-0.0000 ( 2246 PWs) bands (ev): -18.7317 -18.7317 -5.4688 -5.4688 -3.6512 -3.6512 -3.2624 -3.2624 1.4393 1.4393 1.4892 1.4892 3.1836 3.1836 3.2168 3.2168 3.3696 3.3696 5.1212 5.1212 9.2385 9.2385 10.3137 10.3137 11.4888 11.4888 12.3569 12.3569 13.3009 13.3009 k = 0.3519 0.3519-0.0000 ( 2250 PWs) bands (ev): -18.7334 -18.7334 -5.4640 -5.4640 -3.6422 -3.6422 -3.2625 -3.2625 1.4411 1.4411 1.4902 1.4902 3.1869 3.1869 3.2229 3.2229 3.3648 3.3648 5.1051 5.1051 9.2016 9.2016 10.3235 10.3235 11.4974 11.4974 12.3069 12.3069 13.3243 13.3243 k = 0.3426 0.3426-0.0000 ( 2256 PWs) bands (ev): -18.7352 -18.7352 -5.4589 -5.4589 -3.6325 -3.6325 -3.2626 -3.2626 1.4429 1.4429 1.4910 1.4910 3.1901 3.1901 3.2290 3.2290 3.3597 3.3597 5.0853 5.0853 9.1730 9.1730 10.3335 10.3335 11.5009 11.5009 12.2608 12.2608 13.3490 13.3490 k = 0.3333 0.3333-0.0000 ( 2254 PWs) bands (ev): -18.7371 -18.7371 -5.4536 -5.4536 -3.6223 -3.6223 -3.2625 -3.2625 1.4445 1.4445 1.4917 1.4917 3.1930 3.1930 3.2350 3.2350 3.3545 3.3545 5.0614 5.0614 9.1533 9.1533 10.3437 10.3437 11.4996 11.4996 12.2188 12.2188 13.3752 13.3752 k = 0.3241 0.3241-0.0000 ( 2258 PWs) bands (ev): -18.7390 -18.7390 -5.4480 -5.4480 -3.6115 -3.6115 -3.2622 -3.2622 1.4461 1.4461 1.4922 1.4922 3.1957 3.1957 3.2410 3.2410 3.3492 3.3492 5.0333 5.0333 9.1427 9.1427 10.3539 10.3539 11.4940 11.4940 12.1811 12.1811 13.4027 13.4027 k = 0.3148 0.3148-0.0000 ( 2256 PWs) bands (ev): -18.7410 -18.7410 -5.4421 -5.4421 -3.6001 -3.6001 -3.2618 -3.2618 1.4474 1.4474 1.4926 1.4926 3.1981 3.1981 3.2468 3.2468 3.3438 3.3438 5.0009 5.0009 9.1415 9.1415 10.3641 10.3641 11.4846 11.4846 12.1477 12.1477 13.4316 13.4316 k = 0.3056 0.3056-0.0000 ( 2256 PWs) bands (ev): -18.7431 -18.7431 -5.4360 -5.4360 -3.5882 -3.5882 -3.2613 -3.2613 1.4487 1.4487 1.4927 1.4927 3.2002 3.2002 3.2524 3.2524 3.3384 3.3384 4.9642 4.9642 9.1499 9.1499 10.3742 10.3742 11.4720 11.4720 12.1188 12.1188 13.4619 13.4619 k = 0.2963 0.2963-0.0000 ( 2256 PWs) bands (ev): -18.7452 -18.7452 -5.4298 -5.4298 -3.5758 -3.5758 -3.2605 -3.2605 1.4498 1.4498 1.4926 1.4926 3.2020 3.2020 3.2576 3.2576 3.3330 3.3330 4.9231 4.9231 9.1678 9.1678 10.3841 10.3841 11.4567 11.4567 12.0946 12.0946 13.4934 13.4934 k = 0.2870 0.2870-0.0000 ( 2258 PWs) bands (ev): -18.7473 -18.7473 -5.4233 -5.4233 -3.5629 -3.5629 -3.2595 -3.2595 1.4507 1.4507 1.4923 1.4923 3.2035 3.2035 3.2624 3.2624 3.3278 3.3278 4.8779 4.8779 9.1950 9.1950 10.3937 10.3937 11.4393 11.4393 12.0751 12.0751 13.5261 13.5261 k = 0.2778 0.2778-0.0000 ( 2262 PWs) bands (ev): -18.7495 -18.7495 -5.4166 -5.4166 -3.5495 -3.5495 -3.2584 -3.2584 1.4514 1.4514 1.4918 1.4918 3.2047 3.2047 3.2666 3.2666 3.3230 3.3230 4.8287 4.8287 9.2313 9.2313 10.4030 10.4030 11.4204 11.4204 12.0603 12.0603 13.5600 13.5600 k = 0.2685 0.2685-0.0000 ( 2262 PWs) bands (ev): -18.7517 -18.7517 -5.4098 -5.4098 -3.5357 -3.5357 -3.2571 -3.2571 1.4519 1.4519 1.4910 1.4910 3.2055 3.2055 3.2699 3.2699 3.3187 3.3187 4.7759 4.7759 9.2763 9.2763 10.4118 10.4118 11.4005 11.4005 12.0505 12.0505 13.5950 13.5950 k = 0.2593 0.2593-0.0000 ( 2262 PWs) bands (ev): -18.7539 -18.7539 -5.4029 -5.4029 -3.5214 -3.5214 -3.2555 -3.2555 1.4522 1.4522 1.4900 1.4900 3.2060 3.2060 3.2719 3.2719 3.3153 3.3153 4.7198 4.7198 9.3294 9.3294 10.4202 10.4202 11.3804 11.3804 12.0457 12.0457 13.6311 13.6311 k = 0.2500 0.2500-0.0000 ( 2266 PWs) bands (ev): -18.7561 -18.7561 -5.3958 -5.3958 -3.5068 -3.5068 -3.2538 -3.2538 1.4524 1.4524 1.4888 1.4888 3.2062 3.2062 3.2724 3.2724 3.3132 3.3132 4.6608 4.6608 9.3901 9.3901 10.4281 10.4281 11.3606 11.3606 12.0459 12.0459 13.6681 13.6681 k = 0.2407 0.2407-0.0000 ( 2253 PWs) bands (ev): -18.7583 -18.7583 -5.3887 -5.3887 -3.4919 -3.4919 -3.2518 -3.2518 1.4523 1.4523 1.4873 1.4873 3.2061 3.2061 3.2712 3.2712 3.3125 3.3125 4.5994 4.5994 9.4575 9.4575 10.4355 10.4355 11.3419 11.3419 12.0513 12.0513 13.7060 13.7060 k = 0.2315 0.2315-0.0000 ( 2253 PWs) bands (ev): -18.7606 -18.7606 -5.3815 -5.3815 -3.4766 -3.4766 -3.2497 -3.2497 1.4520 1.4520 1.4855 1.4855 3.2056 3.2056 3.2684 3.2684 3.3131 3.3131 4.5359 4.5359 9.5307 9.5307 10.4423 10.4423 11.3250 11.3250 12.0618 12.0618 13.7444 13.7444 k = 0.2222 0.2222-0.0000 ( 2259 PWs) bands (ev): -18.7628 -18.7628 -5.3743 -5.3743 -3.4611 -3.4611 -3.2474 -3.2474 1.4516 1.4516 1.4835 1.4835 3.2049 3.2049 3.2644 3.2644 3.3146 3.3146 4.4709 4.4709 9.6087 9.6087 10.4484 10.4484 11.3108 11.3108 12.0776 12.0776 13.7830 13.7830 k = 0.2130 0.2130-0.0000 ( 2255 PWs) bands (ev): -18.7650 -18.7650 -5.3670 -5.3670 -3.4454 -3.4454 -3.2449 -3.2449 1.4510 1.4510 1.4813 1.4813 3.2039 3.2039 3.2596 3.2596 3.3167 3.3167 4.4047 4.4047 9.6904 9.6904 10.4540 10.4540 11.3003 11.3003 12.0987 12.0987 13.8204 13.8204 k = 0.2037 0.2037-0.0000 ( 2255 PWs) bands (ev): -18.7672 -18.7672 -5.3598 -5.3598 -3.4296 -3.4296 -3.2423 -3.2423 1.4502 1.4502 1.4789 1.4789 3.2027 3.2027 3.2543 3.2543 3.3189 3.3189 4.3380 4.3380 9.7743 9.7743 10.4590 10.4590 11.2946 11.2946 12.1252 12.1252 13.8485 13.8486 k = 0.1944 0.1944-0.0000 ( 2255 PWs) bands (ev): -18.7693 -18.7693 -5.3526 -5.3526 -3.4137 -3.4137 -3.2396 -3.2396 1.4493 1.4493 1.4763 1.4763 3.2013 3.2013 3.2487 3.2487 3.3213 3.3213 4.2709 4.2709 9.8588 9.8588 10.4633 10.4633 11.2950 11.2950 12.1570 12.1570 13.8439 13.8439 k = 0.1852 0.1852-0.0000 ( 2265 PWs) bands (ev): -18.7714 -18.7714 -5.3455 -5.3455 -3.3978 -3.3978 -3.2367 -3.2367 1.4482 1.4482 1.4736 1.4736 3.1996 3.1996 3.2430 3.2430 3.3236 3.3236 4.2041 4.2041 9.9420 9.9420 10.4669 10.4669 11.3030 11.3030 12.1943 12.1943 13.8233 13.8233 k = 0.1759 0.1759-0.0000 ( 2261 PWs) bands (ev): -18.7735 -18.7735 -5.3385 -5.3385 -3.3819 -3.3819 -3.2337 -3.2337 1.4470 1.4470 1.4706 1.4706 3.1978 3.1978 3.2372 3.2372 3.3258 3.3258 4.1380 4.1380 10.0219 10.0219 10.4698 10.4698 11.3203 11.3203 12.2371 12.2371 13.8020 13.8021 k = 0.1667 0.1667-0.0000 ( 2261 PWs) bands (ev): -18.7755 -18.7755 -5.3316 -5.3316 -3.3661 -3.3661 -3.2307 -3.2307 1.4458 1.4458 1.4676 1.4676 3.1958 3.1958 3.2314 3.2314 3.3278 3.3278 4.0728 4.0728 10.0965 10.0965 10.4721 10.4721 11.3483 11.3483 12.2854 12.2854 13.7826 13.7826 k = 0.1574 0.1574-0.0000 ( 2253 PWs) bands (ev): -18.7774 -18.7774 -5.3249 -5.3249 -3.3506 -3.3506 -3.2276 -3.2276 1.4444 1.4444 1.4644 1.4644 3.1938 3.1938 3.2256 3.2256 3.3297 3.3297 4.0090 4.0090 10.1638 10.1638 10.4736 10.4736 11.3884 11.3884 12.3393 12.3393 13.7656 13.7656 k = 0.1481 0.1481-0.0000 ( 2251 PWs) bands (ev): -18.7793 -18.7793 -5.3184 -5.3184 -3.3353 -3.3353 -3.2244 -3.2244 1.4429 1.4429 1.4612 1.4612 3.1917 3.1917 3.2200 3.2200 3.3315 3.3315 3.9470 3.9470 10.2225 10.2225 10.4744 10.4744 11.4414 11.4414 12.3990 12.3990 13.7512 13.7512 k = 0.1389 0.1389-0.0000 ( 2255 PWs) bands (ev): -18.7810 -18.7810 -5.3121 -5.3121 -3.3204 -3.3204 -3.2213 -3.2213 1.4414 1.4414 1.4580 1.4580 3.1895 3.1895 3.2145 3.2145 3.3330 3.3330 3.8870 3.8870 10.2719 10.2719 10.4745 10.4745 11.5071 11.5071 12.4647 12.4647 13.7397 13.7397 k = 0.1296 0.1296-0.0000 ( 2257 PWs) bands (ev): -18.7828 -18.7828 -5.3061 -5.3061 -3.3059 -3.3059 -3.2182 -3.2182 1.4399 1.4399 1.4547 1.4547 3.1872 3.1872 3.2092 3.2092 3.3344 3.3344 3.8294 3.8294 10.3121 10.3121 10.4738 10.4738 11.5844 11.5844 12.5366 12.5366 13.7313 13.7313 k = 0.1204 0.1204-0.0000 ( 2253 PWs) bands (ev): -18.7844 -18.7844 -5.3003 -5.3003 -3.2919 -3.2919 -3.2152 -3.2152 1.4384 1.4384 1.4514 1.4514 3.1850 3.1850 3.2040 3.2040 3.3357 3.3357 3.7745 3.7745 10.3439 10.3439 10.4725 10.4725 11.6714 11.6714 12.6150 12.6150 13.7263 13.7263 k = 0.1111 0.1111-0.0000 ( 2247 PWs) bands (ev): -18.7859 -18.7859 -5.2949 -5.2949 -3.2785 -3.2785 -3.2122 -3.2122 1.4369 1.4369 1.4483 1.4483 3.1829 3.1829 3.1991 3.1991 3.3368 3.3368 3.7226 3.7226 10.3685 10.3685 10.4704 10.4704 11.7654 11.7654 12.7003 12.7003 13.7250 13.7250 k = 0.1019 0.1019-0.0000 ( 2243 PWs) bands (ev): -18.7873 -18.7873 -5.2898 -5.2898 -3.2658 -3.2658 -3.2094 -3.2094 1.4354 1.4354 1.4452 1.4452 3.1807 3.1807 3.1945 3.1945 3.3377 3.3377 3.6738 3.6738 10.3872 10.3872 10.4677 10.4677 11.8634 11.8634 12.7929 12.7929 13.7279 13.7279 k = 0.0926 0.0926-0.0000 ( 2243 PWs) bands (ev): -18.7886 -18.7886 -5.2850 -5.2850 -3.2539 -3.2539 -3.2067 -3.2067 1.4339 1.4339 1.4422 1.4422 3.1787 3.1787 3.1902 3.1902 3.3386 3.3386 3.6286 3.6286 10.4013 10.4013 10.4646 10.4646 11.9624 11.9624 12.8933 12.8933 13.7353 13.7353 k = 0.0833 0.0833-0.0000 ( 2251 PWs) bands (ev): -18.7898 -18.7898 -5.2807 -5.2807 -3.2428 -3.2428 -3.2042 -3.2042 1.4326 1.4326 1.4394 1.4394 3.1768 3.1768 3.1861 3.1861 3.3393 3.3393 3.5871 3.5871 10.4118 10.4118 10.4611 10.4611 12.0593 12.0593 13.0018 13.0018 13.7478 13.7478 k = 0.0741 0.0741-0.0000 ( 2251 PWs) bands (ev): -18.7909 -18.7909 -5.2767 -5.2767 -3.2327 -3.2327 -3.2018 -3.2018 1.4313 1.4313 1.4368 1.4368 3.1750 3.1750 3.1824 3.1824 3.3398 3.3398 3.5494 3.5494 10.4197 10.4197 10.4575 10.4575 12.1514 12.1514 13.1183 13.1183 13.7659 13.7659 k = 0.0648 0.0648-0.0000 ( 2259 PWs) bands (ev): -18.7919 -18.7919 -5.2732 -5.2732 -3.2236 -3.2236 -3.1997 -3.1997 1.4301 1.4301 1.4344 1.4344 3.1733 3.1733 3.1790 3.1790 3.3403 3.3403 3.5158 3.5158 10.4256 10.4256 10.4538 10.4538 12.2363 12.2363 13.2423 13.2423 13.7899 13.7899 k = 0.0556 0.0556-0.0000 ( 2259 PWs) bands (ev): -18.7927 -18.7927 -5.2701 -5.2701 -3.2155 -3.2155 -3.1978 -3.1978 1.4291 1.4291 1.4322 1.4322 3.1718 3.1718 3.1761 3.1761 3.3406 3.3406 3.4864 3.4864 10.4300 10.4300 10.4503 10.4503 12.3121 12.3121 13.3728 13.3728 13.8200 13.8200 k = 0.0463 0.0463-0.0000 ( 2265 PWs) bands (ev): -18.7935 -18.7935 -5.2674 -5.2674 -3.2086 -3.2086 -3.1962 -3.1962 1.4281 1.4281 1.4304 1.4304 3.1705 3.1705 3.1735 3.1735 3.3409 3.3409 3.4614 3.4614 10.4332 10.4332 10.4471 10.4471 12.3775 12.3775 13.5078 13.5078 13.8561 13.8561 k = 0.0370 0.0370-0.0000 ( 2263 PWs) bands (ev): -18.7941 -18.7941 -5.2652 -5.2652 -3.2028 -3.2028 -3.1949 -3.1949 1.4274 1.4274 1.4288 1.4288 3.1694 3.1694 3.1713 3.1713 3.3410 3.3410 3.4409 3.4409 10.4355 10.4355 10.4443 10.4443 12.4316 12.4316 13.6442 13.6442 13.8970 13.8970 k = 0.0278 0.0278-0.0000 ( 2271 PWs) bands (ev): -18.7945 -18.7945 -5.2635 -5.2635 -3.1983 -3.1983 -3.1938 -3.1938 1.4268 1.4268 1.4276 1.4276 3.1685 3.1685 3.1696 3.1696 3.3411 3.3411 3.4249 3.4249 10.4371 10.4371 10.4420 10.4420 12.4739 12.4739 13.7771 13.7771 13.9406 13.9406 k = 0.0185 0.0185-0.0000 ( 2271 PWs) bands (ev): -18.7949 -18.7949 -5.2623 -5.2623 -3.1950 -3.1950 -3.1930 -3.1930 1.4263 1.4263 1.4267 1.4267 3.1679 3.1679 3.1684 3.1684 3.3411 3.3411 3.4134 3.4134 10.4382 10.4382 10.4404 10.4404 12.5041 12.5041 13.8979 13.8979 13.9825 13.9825 k = 0.0093 0.0093-0.0000 ( 2295 PWs) bands (ev): -18.7951 -18.7951 -5.2615 -5.2615 -3.1930 -3.1930 -3.1925 -3.1925 1.4261 1.4261 1.4262 1.4262 3.1675 3.1675 3.1676 3.1676 3.3410 3.3410 3.4066 3.4066 10.4388 10.4388 10.4393 10.4393 12.5223 12.5223 13.9905 13.9905 14.0148 14.0148 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.7951 -18.7951 -5.2613 -5.2613 -3.1924 -3.1924 -3.1924 -3.1924 1.4260 1.4260 1.4260 1.4260 3.1674 3.1674 3.1674 3.1674 3.3410 3.3410 3.4043 3.4043 10.4390 10.4390 10.4390 10.4390 12.5283 12.5283 14.0274 14.0274 14.0274 14.0274 k = 0.0000 0.0000 0.0000 ( 2301 PWs) bands (ev): -18.7951 -18.7951 -5.2613 -5.2613 -3.1924 -3.1924 -3.1924 -3.1924 1.4260 1.4260 1.4260 1.4260 3.1674 3.1674 3.1674 3.1674 3.3410 3.3410 3.4043 3.4043 10.4390 10.4390 10.4390 10.4390 12.5283 12.5283 14.0274 14.0274 14.0274 14.0274 k = 0.0076 0.0076 0.0076 ( 2298 PWs) bands (ev): -18.7951 -18.7951 -5.2615 -5.2615 -3.1929 -3.1929 -3.1927 -3.1927 1.4261 1.4261 1.4261 1.4261 3.1675 3.1675 3.1676 3.1676 3.3410 3.3410 3.4066 3.4066 10.4387 10.4387 10.4393 10.4393 12.5222 12.5222 13.9889 13.9889 14.0163 14.0163 k = 0.0152 0.0152 0.0152 ( 2277 PWs) bands (ev): -18.7949 -18.7949 -5.2623 -5.2623 -3.1944 -3.1944 -3.1936 -3.1936 1.4265 1.4265 1.4266 1.4266 3.1680 3.1680 3.1683 3.1683 3.3411 3.3411 3.4135 3.4135 10.4381 10.4381 10.4405 10.4405 12.5039 12.5039 13.8951 13.8951 13.9856 13.9856 k = 0.0227 0.0227 0.0227 ( 2271 PWs) bands (ev): -18.7945 -18.7945 -5.2635 -5.2635 -3.1969 -3.1969 -3.1952 -3.1952 1.4270 1.4270 1.4273 1.4273 3.1688 3.1688 3.1694 3.1694 3.3411 3.3411 3.4250 3.4250 10.4369 10.4369 10.4425 10.4425 12.4728 12.4728 13.7771 13.7771 13.9401 13.9401 k = 0.0303 0.0303 0.0303 ( 2259 PWs) bands (ev): -18.7941 -18.7941 -5.2652 -5.2652 -3.2004 -3.2004 -3.1973 -3.1973 1.4279 1.4279 1.4283 1.4283 3.1699 3.1699 3.1709 3.1709 3.3409 3.3409 3.4411 3.4411 10.4353 10.4353 10.4452 10.4452 12.4286 12.4286 13.6520 13.6520 13.8844 13.8844 k = 0.0379 0.0379 0.0379 ( 2262 PWs) bands (ev): -18.7935 -18.7935 -5.2674 -5.2674 -3.2048 -3.2048 -3.2000 -3.2000 1.4289 1.4289 1.4296 1.4296 3.1713 3.1713 3.1727 3.1727 3.3407 3.3407 3.4618 3.4618 10.4333 10.4333 10.4488 10.4488 12.3709 12.3709 13.5287 13.5287 13.8216 13.8216 k = 0.0455 0.0455 0.0455 ( 2250 PWs) bands (ev): -18.7927 -18.7927 -5.2701 -5.2701 -3.2102 -3.2102 -3.2034 -3.2034 1.4302 1.4302 1.4311 1.4311 3.1729 3.1729 3.1749 3.1749 3.3403 3.3403 3.4871 3.4871 10.4308 10.4308 10.4532 10.4532 12.2999 12.2999 13.4114 13.4114 13.7533 13.7533 k = 0.0530 0.0530 0.0530 ( 2250 PWs) bands (ev): -18.7919 -18.7919 -5.2732 -5.2732 -3.2163 -3.2163 -3.2073 -3.2073 1.4317 1.4317 1.4328 1.4328 3.1749 3.1749 3.1774 3.1774 3.3397 3.3397 3.5167 3.5167 10.4280 10.4280 10.4584 10.4584 12.2162 12.2162 13.3022 13.3022 13.6809 13.6809 k = 0.0606 0.0606 0.0606 ( 2250 PWs) bands (ev): -18.7909 -18.7909 -5.2767 -5.2767 -3.2233 -3.2233 -3.2118 -3.2118 1.4334 1.4334 1.4346 1.4346 3.1771 3.1771 3.1802 3.1802 3.3390 3.3390 3.5505 3.5505 10.4247 10.4247 10.4645 10.4645 12.1216 12.1216 13.2015 13.2015 13.6050 13.6050 k = 0.0682 0.0682 0.0682 ( 2241 PWs) bands (ev): -18.7898 -18.7898 -5.2807 -5.2807 -3.2310 -3.2310 -3.2168 -3.2168 1.4353 1.4353 1.4366 1.4366 3.1796 3.1796 3.1833 3.1833 3.3382 3.3382 3.5883 3.5883 10.4209 10.4209 10.4714 10.4714 12.0182 12.0182 13.1085 13.1085 13.5262 13.5262 k = 0.0758 0.0758 0.0758 ( 2241 PWs) bands (ev): -18.7885 -18.7885 -5.2850 -5.2850 -3.2393 -3.2393 -3.2224 -3.2224 1.4374 1.4374 1.4386 1.4386 3.1824 3.1824 3.1866 3.1866 3.3372 3.3372 3.6299 3.6299 10.4166 10.4166 10.4793 10.4793 11.9088 11.9088 13.0220 13.0220 13.4449 13.4449 k = 0.0833 0.0833 0.0833 ( 2235 PWs) bands (ev): -18.7872 -18.7872 -5.2897 -5.2897 -3.2482 -3.2482 -3.2284 -3.2284 1.4396 1.4396 1.4407 1.4407 3.1854 3.1854 3.1901 3.1901 3.3360 3.3360 3.6751 3.6751 10.4117 10.4117 10.4880 10.4880 11.7961 11.7961 12.9405 12.9405 13.3615 13.3615 k = 0.0909 0.0909 0.0909 ( 2235 PWs) bands (ev): -18.7857 -18.7857 -5.2948 -5.2948 -3.2577 -3.2577 -3.2350 -3.2350 1.4421 1.4421 1.4429 1.4429 3.1886 3.1886 3.1938 3.1938 3.3347 3.3347 3.7236 3.7236 10.4060 10.4060 10.4974 10.4974 11.6824 11.6824 12.8627 12.8627 13.2765 13.2765 k = 0.0985 0.0985 0.0985 ( 2241 PWs) bands (ev): -18.7842 -18.7842 -5.3002 -5.3002 -3.2676 -3.2676 -3.2420 -3.2420 1.4446 1.4446 1.4450 1.4450 3.1921 3.1921 3.1977 3.1977 3.3332 3.3332 3.7751 3.7751 10.3993 10.3993 10.5076 10.5076 11.5701 11.5701 12.7878 12.7878 13.1902 13.1902 k = 0.1061 0.1061 0.1061 ( 2241 PWs) bands (ev): -18.7825 -18.7825 -5.3059 -5.3059 -3.2779 -3.2779 -3.2495 -3.2495 1.4470 1.4470 1.4474 1.4474 3.1958 3.1958 3.2018 3.2018 3.3315 3.3315 3.8293 3.8293 10.3915 10.3915 10.5184 10.5184 11.4608 11.4608 12.7152 12.7152 13.1031 13.1031 k = 0.1136 0.1136 0.1136 ( 2247 PWs) bands (ev): -18.7807 -18.7807 -5.3118 -5.3118 -3.2885 -3.2885 -3.2574 -3.2574 1.4490 1.4490 1.4502 1.4502 3.1996 3.1996 3.2061 3.2061 3.3296 3.3296 3.8858 3.8858 10.3821 10.3821 10.5296 10.5296 11.3563 11.3563 12.6445 12.6445 13.0157 13.0157 k = 0.1212 0.1212 0.1212 ( 2247 PWs) bands (ev): -18.7789 -18.7789 -5.3180 -5.3180 -3.2993 -3.2993 -3.2658 -3.2658 1.4509 1.4509 1.4532 1.4532 3.2037 3.2037 3.2105 3.2105 3.3276 3.3276 3.9444 3.9444 10.3708 10.3708 10.5410 10.5410 11.2577 11.2577 12.5759 12.5759 12.9287 12.9287 k = 0.1288 0.1288 0.1288 ( 2247 PWs) bands (ev): -18.7769 -18.7769 -5.3245 -5.3245 -3.3103 -3.3103 -3.2744 -3.2744 1.4526 1.4526 1.4563 1.4563 3.2079 3.2079 3.2150 3.2150 3.3254 3.3254 4.0046 4.0046 10.3572 10.3572 10.5524 10.5524 11.1662 11.1662 12.5096 12.5096 12.8425 12.8425 k = 0.1364 0.1364 0.1364 ( 2250 PWs) bands (ev): -18.7748 -18.7748 -5.3311 -5.3311 -3.3215 -3.3215 -3.2835 -3.2835 1.4542 1.4542 1.4595 1.4595 3.2123 3.2123 3.2197 3.2197 3.3229 3.3229 4.0662 4.0662 10.3409 10.3409 10.5633 10.5633 11.0825 11.0825 12.4460 12.4460 12.7580 12.7580 k = 0.1439 0.1439 0.1439 ( 2256 PWs) bands (ev): -18.7727 -18.7727 -5.3379 -5.3379 -3.3327 -3.3327 -3.2929 -3.2929 1.4557 1.4557 1.4628 1.4628 3.2169 3.2169 3.2244 3.2244 3.3203 3.3203 4.1287 4.1287 10.3217 10.3217 10.5732 10.5732 11.0072 11.0072 12.3859 12.3859 12.6760 12.6760 k = 0.1515 0.1515 0.1515 ( 2256 PWs) bands (ev): -18.7705 -18.7705 -5.3448 -5.3448 -3.3439 -3.3439 -3.3025 -3.3025 1.4570 1.4570 1.4661 1.4661 3.2216 3.2216 3.2292 3.2292 3.3176 3.3176 4.1919 4.1919 10.2992 10.2992 10.5816 10.5816 10.9406 10.9406 12.3300 12.3300 12.5973 12.5973 k = 0.1591 0.1591 0.1591 ( 2268 PWs) bands (ev): -18.7682 -18.7682 -5.3519 -5.3519 -3.3550 -3.3550 -3.3125 -3.3125 1.4581 1.4581 1.4696 1.4696 3.2264 3.2264 3.2339 3.2339 3.3147 3.3147 4.2553 4.2553 10.2736 10.2736 10.5878 10.5878 10.8825 10.8825 12.2790 12.2790 12.5229 12.5229 k = 0.1667 0.1667 0.1667 ( 2280 PWs) bands (ev): -18.7659 -18.7659 -5.3591 -5.3591 -3.3661 -3.3661 -3.3227 -3.3227 1.4591 1.4591 1.4731 1.4731 3.2314 3.2314 3.2386 3.2386 3.3117 3.3117 4.3186 4.3186 10.2451 10.2451 10.5910 10.5910 10.8327 10.8327 12.2337 12.2337 12.4539 12.4539 k = 0.1742 0.1742 0.1742 ( 2268 PWs) bands (ev): -18.7635 -18.7635 -5.3664 -5.3664 -3.3771 -3.3771 -3.3331 -3.3331 1.4599 1.4599 1.4766 1.4766 3.2365 3.2365 3.2433 3.2433 3.3086 3.3086 4.3816 4.3816 10.2137 10.2137 10.5902 10.5902 10.7906 10.7906 12.1950 12.1950 12.3916 12.3916 k = 0.1818 0.1818 0.1818 ( 2256 PWs) bands (ev): -18.7610 -18.7610 -5.3737 -5.3737 -3.3880 -3.3880 -3.3437 -3.3437 1.4606 1.4606 1.4802 1.4802 3.2418 3.2418 3.2477 3.2477 3.3057 3.3057 4.4439 4.4439 10.1799 10.1799 10.5846 10.5846 10.7558 10.7558 12.1636 12.1636 12.3370 12.3370 k = 0.1894 0.1894 0.1894 ( 2256 PWs) bands (ev): -18.7585 -18.7585 -5.3811 -5.3811 -3.3987 -3.3987 -3.3544 -3.3544 1.4612 1.4612 1.4838 1.4838 3.2471 3.2471 3.2517 3.2517 3.3030 3.3030 4.5053 4.5053 10.1436 10.1436 10.5732 10.5732 10.7280 10.7280 12.1400 12.1400 12.2914 12.2914 k = 0.1970 0.1970 0.1970 ( 2250 PWs) bands (ev): -18.7560 -18.7560 -5.3885 -5.3885 -3.4092 -3.4092 -3.3653 -3.3653 1.4616 1.4616 1.4875 1.4875 3.2526 3.2526 3.2552 3.2552 3.3008 3.3008 4.5656 4.5656 10.1047 10.1047 10.5551 10.5551 10.7072 10.7072 12.1248 12.1248 12.2559 12.2559 k = 0.2045 0.2045 0.2045 ( 2244 PWs) bands (ev): -18.7534 -18.7534 -5.3959 -5.3959 -3.4195 -3.4195 -3.3763 -3.3763 1.4619 1.4619 1.4911 1.4911 3.2578 3.2578 3.2582 3.2582 3.2993 3.2993 4.6246 4.6246 10.0629 10.0629 10.5297 10.5297 10.6936 10.6936 12.1181 12.1181 12.2312 12.2312 k = 0.2121 0.2121 0.2121 ( 2250 PWs) bands (ev): -18.7507 -18.7507 -5.4033 -5.4033 -3.4295 -3.4295 -3.3874 -3.3874 1.4622 1.4622 1.4948 1.4948 3.2592 3.2592 3.2639 3.2639 3.2990 3.2990 4.6821 4.6821 10.0176 10.0176 10.4967 10.4967 10.6877 10.6877 12.1201 12.1201 12.2179 12.2179 k = 0.2197 0.2197 0.2197 ( 2250 PWs) bands (ev): -18.7481 -18.7481 -5.4107 -5.4107 -3.4394 -3.4394 -3.3985 -3.3985 1.4625 1.4625 1.4985 1.4985 3.2592 3.2592 3.2698 3.2698 3.3001 3.3001 4.7381 4.7381 9.9685 9.9685 10.4561 10.4561 10.6898 10.6898 12.1306 12.1306 12.2161 12.2161 k = 0.2273 0.2273 0.2273 ( 2250 PWs) bands (ev): -18.7454 -18.7454 -5.4181 -5.4181 -3.4491 -3.4491 -3.4097 -3.4097 1.4627 1.4627 1.5023 1.5023 3.2580 3.2580 3.2758 3.2758 3.3025 3.3025 4.7926 4.7926 9.9153 9.9153 10.4083 10.4083 10.7001 10.7001 12.1494 12.1494 12.2256 12.2256 k = 0.2348 0.2348 0.2348 ( 2244 PWs) bands (ev): -18.7428 -18.7428 -5.4254 -5.4254 -3.4585 -3.4585 -3.4209 -3.4209 1.4630 1.4630 1.5060 1.5060 3.2557 3.2557 3.2819 3.2819 3.3059 3.3059 4.8455 4.8455 9.8580 9.8580 10.3538 10.3538 10.7185 10.7185 12.1762 12.1762 12.2461 12.2461 k = 0.2424 0.2424 0.2424 ( 2244 PWs) bands (ev): -18.7401 -18.7401 -5.4327 -5.4327 -3.4678 -3.4678 -3.4320 -3.4320 1.4634 1.4634 1.5097 1.5097 3.2529 3.2529 3.2881 3.2881 3.3101 3.3101 4.8969 4.8969 9.7969 9.7969 10.2934 10.2934 10.7444 10.7444 12.2105 12.2105 12.2767 12.2767 k = 0.2500 0.2500 0.2500 ( 2238 PWs) bands (ev): -18.7374 -18.7374 -5.4399 -5.4399 -3.4768 -3.4768 -3.4432 -3.4432 1.4640 1.4640 1.5134 1.5134 3.2496 3.2496 3.2944 3.2944 3.3148 3.3148 4.9470 4.9470 9.7323 9.7323 10.2280 10.2280 10.7770 10.7770 12.2519 12.2519 12.3168 12.3168 k = 0.2576 0.2576 0.2576 ( 2250 PWs) bands (ev): -18.7347 -18.7347 -5.4470 -5.4470 -3.4856 -3.4856 -3.4542 -3.4542 1.4647 1.4647 1.5171 1.5171 3.2463 3.2463 3.3009 3.3009 3.3199 3.3199 4.9958 4.9958 9.6646 9.6646 10.1586 10.1586 10.8151 10.8151 12.3000 12.3000 12.3655 12.3655 k = 0.2652 0.2652 0.2652 ( 2250 PWs) bands (ev): -18.7320 -18.7320 -5.4541 -5.4541 -3.4943 -3.4943 -3.4652 -3.4652 1.4656 1.4656 1.5207 1.5207 3.2430 3.2430 3.3075 3.3075 3.3252 3.3252 5.0435 5.0435 9.5946 9.5946 10.0859 10.0859 10.8569 10.8569 12.3543 12.3543 12.4221 12.4221 k = 0.2727 0.2727 0.2727 ( 2250 PWs) bands (ev): -18.7294 -18.7294 -5.4611 -5.4611 -3.5027 -3.5027 -3.4760 -3.4760 1.4668 1.4668 1.5244 1.5244 3.2398 3.2398 3.3142 3.3142 3.3307 3.3307 5.0903 5.0903 9.5227 9.5227 10.0107 10.0107 10.9004 10.9004 12.4144 12.4144 12.4859 12.4859 k = 0.2803 0.2803 0.2803 ( 2250 PWs) bands (ev): -18.7268 -18.7268 -5.4680 -5.4680 -3.5110 -3.5110 -3.4868 -3.4868 1.4682 1.4682 1.5280 1.5280 3.2369 3.2369 3.3211 3.3211 3.3364 3.3364 5.1364 5.1364 9.4494 9.4494 9.9339 9.9339 10.9430 10.9430 12.4798 12.4798 12.5561 12.5561 k = 0.2879 0.2879 0.2879 ( 2250 PWs) bands (ev): -18.7242 -18.7242 -5.4748 -5.4748 -3.5192 -3.5192 -3.4973 -3.4973 1.4701 1.4701 1.5316 1.5316 3.2343 3.2343 3.3280 3.3280 3.3422 3.3422 5.1821 5.1821 9.3753 9.3753 9.8560 9.8560 10.9816 10.9816 12.5502 12.5502 12.6322 12.6322 k = 0.2955 0.2955 0.2955 ( 2256 PWs) bands (ev): -18.7216 -18.7216 -5.4815 -5.4815 -3.5272 -3.5272 -3.5077 -3.5077 1.4722 1.4722 1.5352 1.5352 3.2321 3.2321 3.3351 3.3351 3.3480 3.3480 5.2275 5.2275 9.3007 9.3007 9.7776 9.7776 11.0125 11.0125 12.6250 12.6250 12.7138 12.7138 k = 0.3030 0.3030 0.3030 ( 2256 PWs) bands (ev): -18.7190 -18.7190 -5.4881 -5.4881 -3.5351 -3.5351 -3.5179 -3.5179 1.4748 1.4748 1.5387 1.5387 3.2304 3.2304 3.3422 3.3422 3.3540 3.3540 5.2729 5.2729 9.2262 9.2262 9.6992 9.6992 11.0316 11.0316 12.7039 12.7039 12.8003 12.8003 k = 0.3106 0.3106 0.3106 ( 2269 PWs) bands (ev): -18.7166 -18.7166 -5.4945 -5.4945 -3.5428 -3.5428 -3.5279 -3.5279 1.4778 1.4778 1.5422 1.5422 3.2291 3.2291 3.3494 3.3494 3.3600 3.3600 5.3186 5.3186 9.1520 9.1520 9.6212 9.6212 11.0347 11.0347 12.7863 12.7863 12.8913 12.8913 k = 0.3182 0.3182 0.3182 ( 2263 PWs) bands (ev): -18.7141 -18.7141 -5.5008 -5.5008 -3.5504 -3.5504 -3.5377 -3.5377 1.4812 1.4812 1.5456 1.5456 3.2283 3.2283 3.3568 3.3568 3.3661 3.3661 5.3648 5.3648 9.0785 9.0785 9.5439 9.5439 11.0180 11.0180 12.8717 12.8717 12.9865 12.9865 k = 0.3258 0.3258 0.3258 ( 2266 PWs) bands (ev): -18.7117 -18.7117 -5.5070 -5.5070 -3.5579 -3.5579 -3.5472 -3.5472 1.4850 1.4850 1.5489 1.5489 3.2280 3.2280 3.3641 3.3641 3.3722 3.3722 5.4117 5.4117 9.0060 9.0060 9.4678 9.4678 10.9791 10.9791 12.9595 12.9595 13.0856 13.0856 k = 0.3333 0.3333 0.3333 ( 2266 PWs) bands (ev): -18.7094 -18.7094 -5.5131 -5.5131 -3.5653 -3.5653 -3.5564 -3.5564 1.4893 1.4893 1.5522 1.5522 3.2282 3.2282 3.3715 3.3715 3.3784 3.3784 5.4596 5.4596 8.9347 8.9347 9.3931 9.3931 10.9171 10.9171 13.0493 13.0493 13.1884 13.1884 k = 0.3409 0.3409 0.3409 ( 2275 PWs) bands (ev): -18.7071 -18.7071 -5.5189 -5.5189 -3.5726 -3.5726 -3.5653 -3.5653 1.4940 1.4940 1.5555 1.5555 3.2289 3.2289 3.3790 3.3790 3.3847 3.3847 5.5085 5.5085 8.8650 8.8650 9.3201 9.3201 10.8331 10.8331 13.1410 13.1410 13.2945 13.2945 k = 0.3485 0.3485 0.3485 ( 2269 PWs) bands (ev): -18.7049 -18.7049 -5.5246 -5.5246 -3.5797 -3.5797 -3.5740 -3.5740 1.4991 1.4991 1.5586 1.5586 3.2300 3.2300 3.3864 3.3864 3.3909 3.3909 5.5588 5.5588 8.7969 8.7969 9.2491 9.2491 10.7299 10.7299 13.2354 13.2354 13.4037 13.4037 k = 0.3561 0.3561 0.3561 ( 2275 PWs) bands (ev): -18.7028 -18.7028 -5.5302 -5.5302 -3.5866 -3.5866 -3.5823 -3.5823 1.5045 1.5045 1.5617 1.5617 3.2316 3.2316 3.3938 3.3938 3.3972 3.3972 5.6107 5.6107 8.7307 8.7307 9.1802 9.1802 10.6106 10.6106 13.3333 13.3333 13.5159 13.5159 k = 0.3636 0.3636 0.3636 ( 2275 PWs) bands (ev): -18.7008 -18.7008 -5.5355 -5.5355 -3.5935 -3.5935 -3.5903 -3.5903 1.5103 1.5103 1.5646 1.5646 3.2335 3.2335 3.4011 3.4011 3.4036 3.4036 5.6641 5.6641 8.6665 8.6665 9.1136 9.1136 10.4790 10.4790 13.4357 13.4357 13.6307 13.6307 k = 0.3712 0.3712 0.3712 ( 2278 PWs) bands (ev): -18.6988 -18.6988 -5.5406 -5.5406 -3.6001 -3.6001 -3.5979 -3.5979 1.5163 1.5163 1.5675 1.5675 3.2358 3.2358 3.4084 3.4084 3.4099 3.4099 5.7194 5.7194 8.6045 8.6045 9.0496 9.0496 10.3382 10.3382 13.5426 13.5426 13.7481 13.7481 k = 0.3788 0.3788 0.3788 ( 2272 PWs) bands (ev): -18.6969 -18.6969 -5.5456 -5.5456 -3.6065 -3.6065 -3.6052 -3.6052 1.5225 1.5225 1.5703 1.5703 3.2384 3.2384 3.4155 3.4155 3.4162 3.4162 5.7766 5.7766 8.5448 8.5448 8.9883 8.9883 10.1912 10.1912 13.6536 13.6536 13.8678 13.8678 k = 0.3864 0.3864 0.3864 ( 2272 PWs) bands (ev): -18.6952 -18.6952 -5.5503 -5.5503 -3.6128 -3.6128 -3.6121 -3.6121 1.5289 1.5289 1.5729 1.5729 3.2412 3.2412 3.4225 3.4225 3.4225 3.4225 5.8357 5.8357 8.4875 8.4875 8.9299 8.9299 10.0404 10.0404 13.7681 13.7681 13.9897 13.9897 k = 0.3939 0.3939 0.3939 ( 2272 PWs) bands (ev): -18.6935 -18.6935 -5.5547 -5.5547 -3.6188 -3.6188 -3.6186 -3.6186 1.5353 1.5353 1.5754 1.5754 3.2441 3.2441 3.4287 3.4287 3.4293 3.4293 5.8969 5.8969 8.4326 8.4326 8.8745 8.8745 9.8879 9.8879 13.8854 13.8854 14.1135 14.1135 k = 0.4015 0.4015 0.4015 ( 2269 PWs) bands (ev): -18.6919 -18.6919 -5.5589 -5.5589 -3.6248 -3.6248 -3.6245 -3.6245 1.5418 1.5418 1.5778 1.5778 3.2471 3.2471 3.4348 3.4348 3.4358 3.4358 5.9600 5.9600 8.3802 8.3802 8.8223 8.8223 9.7355 9.7355 14.0049 14.0049 14.2392 14.2392 k = 0.4091 0.4091 0.4091 ( 2263 PWs) bands (ev): -18.6904 -18.6904 -5.5629 -5.5629 -3.6305 -3.6305 -3.6299 -3.6299 1.5482 1.5482 1.5800 1.5800 3.2502 3.2502 3.4408 3.4408 3.4421 3.4421 6.0251 6.0251 8.3303 8.3303 8.7734 8.7734 9.5847 9.5847 14.1261 14.1261 14.3665 14.3665 k = 0.4167 0.4167 0.4167 ( 2263 PWs) bands (ev): -18.6890 -18.6890 -5.5666 -5.5666 -3.6358 -3.6358 -3.6351 -3.6351 1.5544 1.5544 1.5821 1.5821 3.2532 3.2532 3.4466 3.4466 3.4480 3.4480 6.0918 6.0918 8.2828 8.2828 8.7279 8.7279 9.4370 9.4370 14.2485 14.2485 14.4954 14.4954 k = 0.4242 0.4242 0.4242 ( 2269 PWs) bands (ev): -18.6878 -18.6878 -5.5700 -5.5700 -3.6406 -3.6406 -3.6399 -3.6399 1.5605 1.5605 1.5841 1.5841 3.2562 3.2562 3.4521 3.4521 3.4536 3.4536 6.1599 6.1599 8.2376 8.2376 8.6860 8.6860 9.2939 9.2939 14.3718 14.3718 14.6256 14.6256 k = 0.4318 0.4318 0.4318 ( 2275 PWs) bands (ev): -18.6866 -18.6866 -5.5731 -5.5731 -3.6451 -3.6451 -3.6443 -3.6443 1.5662 1.5662 1.5858 1.5858 3.2590 3.2590 3.4574 3.4574 3.4588 3.4588 6.2291 6.2291 8.1944 8.1944 8.6478 8.6478 9.1569 9.1569 14.4956 14.4956 14.7569 14.7569 k = 0.4394 0.4394 0.4394 ( 2281 PWs) bands (ev): -18.6856 -18.6856 -5.5760 -5.5760 -3.6490 -3.6490 -3.6483 -3.6483 1.5715 1.5715 1.5874 1.5874 3.2616 3.2616 3.4623 3.4623 3.4636 3.4636 6.2986 6.2986 8.1532 8.1532 8.6133 8.6133 9.0276 9.0276 14.6192 14.6192 14.8893 14.8893 k = 0.4470 0.4470 0.4470 ( 2287 PWs) bands (ev): -18.6846 -18.6846 -5.5785 -5.5785 -3.6526 -3.6526 -3.6520 -3.6520 1.5764 1.5764 1.5889 1.5889 3.2640 3.2640 3.4668 3.4668 3.4679 3.4679 6.3675 6.3675 8.1135 8.1135 8.5826 8.5826 8.9078 8.9078 14.7421 14.7421 15.0225 15.0225 k = 0.4545 0.4545 0.4545 ( 2287 PWs) bands (ev): -18.6838 -18.6838 -5.5807 -5.5807 -3.6556 -3.6556 -3.6551 -3.6551 1.5808 1.5808 1.5901 1.5901 3.2662 3.2662 3.4708 3.4708 3.4717 3.4717 6.4348 6.4348 8.0753 8.0753 8.5558 8.5558 8.7993 8.7993 14.8632 14.8632 15.1564 15.1564 k = 0.4621 0.4621 0.4621 ( 2281 PWs) bands (ev): -18.6831 -18.6831 -5.5826 -5.5826 -3.6583 -3.6583 -3.6579 -3.6579 1.5846 1.5846 1.5912 1.5912 3.2681 3.2681 3.4743 3.4743 3.4750 3.4750 6.4987 6.4987 8.0384 8.0384 8.5331 8.5331 8.7043 8.7043 14.9812 14.9812 15.2907 15.2907 k = 0.4697 0.4697 0.4697 ( 2278 PWs) bands (ev): -18.6826 -18.6826 -5.5841 -5.5841 -3.6604 -3.6604 -3.6601 -3.6601 1.5878 1.5878 1.5921 1.5921 3.2696 3.2696 3.4773 3.4773 3.4777 3.4777 6.5571 6.5571 8.0036 8.0036 8.5144 8.5144 8.6247 8.6247 15.0936 15.0936 15.4252 15.4252 k = 0.4773 0.4773 0.4773 ( 2278 PWs) bands (ev): -18.6821 -18.6821 -5.5853 -5.5853 -3.6621 -3.6621 -3.6619 -3.6619 1.5903 1.5903 1.5928 1.5928 3.2709 3.2709 3.4796 3.4796 3.4799 3.4799 6.6074 6.6074 7.9721 7.9721 8.4998 8.4998 8.5619 8.5619 15.1965 15.1965 15.5596 15.5596 k = 0.4848 0.4848 0.4848 ( 2272 PWs) bands (ev): -18.6818 -18.6818 -5.5862 -5.5862 -3.6633 -3.6633 -3.6632 -3.6632 1.5922 1.5922 1.5932 1.5932 3.2718 3.2718 3.4813 3.4813 3.4814 3.4814 6.6466 6.6466 7.9464 7.9464 8.4893 8.4893 8.5169 8.5169 15.2832 15.2832 15.6933 15.6933 k = 0.4924 0.4924 0.4924 ( 2272 PWs) bands (ev): -18.6816 -18.6816 -5.5867 -5.5867 -3.6640 -3.6640 -3.6640 -3.6640 1.5933 1.5933 1.5935 1.5935 3.2723 3.2723 3.4823 3.4823 3.4824 3.4824 6.6717 6.6717 7.9293 7.9293 8.4831 8.4831 8.4899 8.4899 15.3434 15.3434 15.8244 15.8244 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -18.6816 -18.6816 -5.5869 -5.5869 -3.6642 -3.6642 -3.6642 -3.6642 1.5936 1.5936 1.5936 1.5936 3.2725 3.2725 3.4827 3.4827 3.4827 3.4827 6.6803 6.6803 7.9232 7.9232 8.4810 8.4810 8.4810 8.4810 15.3653 15.3653 15.9222 15.9222 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -18.6816 -18.6816 -5.5869 -5.5869 -3.6642 -3.6642 -3.6642 -3.6642 1.5936 1.5936 1.5936 1.5936 3.2725 3.2725 3.4827 3.4827 3.4827 3.4827 6.6803 6.6803 7.9232 7.9232 8.4810 8.4810 8.4810 8.4810 15.3653 15.3653 15.9222 15.9222 k = 0.4907 0.5000 0.4907 ( 2272 PWs) bands (ev): -18.6816 -18.6816 -5.5867 -5.5867 -3.6641 -3.6641 -3.6638 -3.6638 1.5933 1.5933 1.5935 1.5935 3.2723 3.2723 3.4822 3.4822 3.4824 3.4824 6.6717 6.6717 7.9293 7.9293 8.4831 8.4831 8.4899 8.4899 15.3432 15.3432 15.8193 15.8194 k = 0.4815 0.5000 0.4815 ( 2272 PWs) bands (ev): -18.6818 -18.6818 -5.5862 -5.5862 -3.6639 -3.6639 -3.6626 -3.6626 1.5922 1.5922 1.5932 1.5932 3.2718 3.2718 3.4810 3.4810 3.4818 3.4818 6.6467 6.6467 7.9463 7.9463 8.4895 8.4895 8.5166 8.5166 15.2801 15.2801 15.6855 15.6855 k = 0.4722 0.5000 0.4722 ( 2274 PWs) bands (ev): -18.6821 -18.6821 -5.5853 -5.5853 -3.6635 -3.6635 -3.6605 -3.6605 1.5905 1.5905 1.5926 1.5926 3.2709 3.2709 3.4788 3.4788 3.4807 3.4807 6.6076 6.6076 7.9721 7.9721 8.5000 8.5000 8.5612 8.5612 15.1852 15.1852 15.5487 15.5487 k = 0.4630 0.5000 0.4630 ( 2282 PWs) bands (ev): -18.6826 -18.6826 -5.5841 -5.5841 -3.6630 -3.6630 -3.6576 -3.6576 1.5880 1.5880 1.5919 1.5919 3.2696 3.2696 3.4759 3.4759 3.4791 3.4791 6.5574 6.5574 8.0038 8.0038 8.5147 8.5147 8.6234 8.6234 15.0689 15.0689 15.4082 15.4082 k = 0.4537 0.5000 0.4537 ( 2284 PWs) bands (ev): -18.6831 -18.6831 -5.5826 -5.5826 -3.6623 -3.6623 -3.6539 -3.6539 1.5849 1.5849 1.5909 1.5909 3.2681 3.2681 3.4721 3.4721 3.4772 3.4772 6.4990 6.4990 8.0389 8.0389 8.5334 8.5334 8.7025 8.7025 14.9399 14.9399 15.2632 15.2632 k = 0.4444 0.5000 0.4444 ( 2284 PWs) bands (ev): -18.6838 -18.6838 -5.5807 -5.5807 -3.6615 -3.6615 -3.6494 -3.6494 1.5812 1.5812 1.5897 1.5897 3.2662 3.2662 3.4676 3.4676 3.4749 3.4749 6.4351 6.4351 8.0762 8.0762 8.5561 8.5561 8.7971 8.7971 14.8036 14.8036 15.1142 15.1142 k = 0.4352 0.5000 0.4352 ( 2280 PWs) bands (ev): -18.6846 -18.6846 -5.5786 -5.5786 -3.6605 -3.6605 -3.6441 -3.6441 1.5770 1.5770 1.5883 1.5883 3.2640 3.2640 3.4624 3.4624 3.4722 3.4722 6.3679 6.3679 8.1149 8.1149 8.5826 8.5826 8.9055 8.9055 14.6633 14.6633 14.9620 14.9620 k = 0.4259 0.5000 0.4259 ( 2276 PWs) bands (ev): -18.6855 -18.6855 -5.5761 -5.5761 -3.6594 -3.6594 -3.6380 -3.6380 1.5722 1.5722 1.5867 1.5867 3.2616 3.2616 3.4565 3.4565 3.4693 3.4693 6.2990 6.2990 8.1548 8.1548 8.6127 8.6127 9.0259 9.0259 14.5211 14.5211 14.8076 14.8076 k = 0.4167 0.5000 0.4167 ( 2272 PWs) bands (ev): -18.6865 -18.6865 -5.5734 -5.5734 -3.6582 -3.6582 -3.6312 -3.6312 1.5669 1.5669 1.5850 1.5850 3.2589 3.2589 3.4499 3.4499 3.4660 3.4660 6.2298 6.2298 8.1961 8.1961 8.6462 8.6462 9.1567 9.1567 14.3783 14.3783 14.6522 14.6522 k = 0.4074 0.5000 0.4074 ( 2268 PWs) bands (ev): -18.6877 -18.6877 -5.5704 -5.5704 -3.6569 -3.6569 -3.6237 -3.6237 1.5612 1.5612 1.5830 1.5830 3.2560 3.2560 3.4428 3.4428 3.4625 3.4625 6.1611 6.1611 8.2388 8.2388 8.6828 8.6828 9.2964 9.2964 14.2357 14.2357 14.4968 14.4968 k = 0.3981 0.5000 0.3981 ( 2276 PWs) bands (ev): -18.6889 -18.6889 -5.5671 -5.5671 -3.6555 -3.6555 -3.6154 -3.6154 1.5551 1.5551 1.5810 1.5810 3.2530 3.2530 3.4351 3.4351 3.4587 3.4587 6.0938 6.0938 8.2830 8.2830 8.7223 8.7223 9.4439 9.4439 14.0940 14.0940 14.3424 14.3424 k = 0.3889 0.5000 0.3889 ( 2276 PWs) bands (ev): -18.6903 -18.6903 -5.5636 -5.5636 -3.6540 -3.6540 -3.6065 -3.6065 1.5488 1.5488 1.5788 1.5788 3.2498 3.2498 3.4270 3.4270 3.4548 3.4548 6.0283 6.0283 8.3288 8.3288 8.7643 8.7643 9.5982 9.5982 13.9536 13.9536 14.1900 14.1900 k = 0.3796 0.5000 0.3796 ( 2276 PWs) bands (ev): -18.6917 -18.6917 -5.5598 -5.5598 -3.6524 -3.6524 -3.5969 -3.5969 1.5422 1.5422 1.5764 1.5764 3.2465 3.2465 3.4184 3.4184 3.4507 3.4507 5.9652 5.9652 8.3761 8.3761 8.8085 8.8085 9.7585 9.7585 13.8150 13.8150 14.0404 14.0404 k = 0.3704 0.5000 0.3704 ( 2276 PWs) bands (ev): -18.6932 -18.6932 -5.5559 -5.5559 -3.6508 -3.6508 -3.5867 -3.5867 1.5355 1.5355 1.5740 1.5740 3.2432 3.2432 3.4095 3.4095 3.4466 3.4466 5.9046 5.9046 8.4247 8.4247 8.8546 8.8546 9.9240 9.9240 13.6785 13.6785 13.8945 13.8945 k = 0.3611 0.5000 0.3611 ( 2280 PWs) bands (ev): -18.6948 -18.6948 -5.5518 -5.5518 -3.6491 -3.6491 -3.5758 -3.5758 1.5287 1.5287 1.5714 1.5714 3.2400 3.2400 3.4004 3.4004 3.4423 3.4423 5.8469 5.8469 8.4744 8.4744 8.9020 8.9020 10.0943 10.0943 13.5445 13.5445 13.7531 13.7531 k = 0.3519 0.5000 0.3519 ( 2276 PWs) bands (ev): -18.6965 -18.6965 -5.5475 -5.5475 -3.6474 -3.6474 -3.5644 -3.5644 1.5219 1.5219 1.5688 1.5688 3.2368 3.2368 3.3910 3.3910 3.4379 3.4379 5.7921 5.7921 8.5247 8.5247 8.9504 8.9504 10.2686 10.2686 13.4132 13.4132 13.6172 13.6172 k = 0.3426 0.5000 0.3426 ( 2270 PWs) bands (ev): -18.6983 -18.6983 -5.5431 -5.5431 -3.6457 -3.6457 -3.5525 -3.5525 1.5151 1.5151 1.5661 1.5661 3.2337 3.2337 3.3815 3.3815 3.4336 3.4336 5.7404 5.7404 8.5751 8.5751 8.9994 8.9994 10.4466 10.4466 13.2847 13.2847 13.4879 13.4879 k = 0.3333 0.5000 0.3333 ( 2274 PWs) bands (ev): -18.7001 -18.7001 -5.5386 -5.5386 -3.6439 -3.6439 -3.5401 -3.5401 1.5084 1.5084 1.5634 1.5634 3.2308 3.2308 3.3720 3.3720 3.4292 3.4292 5.6918 5.6918 8.6250 8.6250 9.0488 9.0488 10.6276 10.6276 13.1588 13.1588 13.3665 13.3665 k = 0.3241 0.5000 0.3241 ( 2262 PWs) bands (ev): -18.7020 -18.7020 -5.5340 -5.5340 -3.6422 -3.6422 -3.5273 -3.5273 1.5020 1.5020 1.5607 1.5607 3.2281 3.2281 3.3624 3.3624 3.4248 3.4248 5.6465 5.6465 8.6735 8.6735 9.0985 9.0985 10.8110 10.8110 13.0352 13.0352 13.2544 13.2544 k = 0.3148 0.5000 0.3148 ( 2262 PWs) bands (ev): -18.7039 -18.7039 -5.5294 -5.5294 -3.6404 -3.6404 -3.5141 -3.5141 1.4957 1.4957 1.5579 1.5579 3.2258 3.2258 3.3528 3.3528 3.4204 3.4204 5.6043 5.6043 8.7194 8.7194 9.1484 9.1484 10.9962 10.9962 12.9137 12.9137 13.1532 13.1532 k = 0.3056 0.5000 0.3056 ( 2266 PWs) bands (ev): -18.7059 -18.7059 -5.5247 -5.5247 -3.6386 -3.6386 -3.5004 -3.5004 1.4897 1.4897 1.5552 1.5552 3.2237 3.2237 3.3434 3.3434 3.4161 3.4161 5.5653 5.5653 8.7613 8.7613 9.1989 9.1989 11.1823 11.1823 12.7939 12.7939 13.0644 13.0644 k = 0.2963 0.5000 0.2963 ( 2266 PWs) bands (ev): -18.7080 -18.7080 -5.5200 -5.5200 -3.6369 -3.6369 -3.4865 -3.4865 1.4841 1.4841 1.5525 1.5525 3.2221 3.2221 3.3341 3.3341 3.4119 3.4119 5.5295 5.5295 8.7976 8.7976 9.2505 9.2505 11.3682 11.3682 12.6759 12.6759 12.9891 12.9891 k = 0.2870 0.5000 0.2870 ( 2262 PWs) bands (ev): -18.7100 -18.7100 -5.5152 -5.5152 -3.6352 -3.6352 -3.4723 -3.4723 1.4788 1.4788 1.5499 1.5499 3.2209 3.2209 3.3250 3.3250 3.4077 3.4077 5.4967 5.4967 8.8266 8.8266 9.3039 9.3039 11.5524 11.5524 12.5597 12.5597 12.9282 12.9282 k = 0.2778 0.5000 0.2778 ( 2262 PWs) bands (ev): -18.7121 -18.7121 -5.5106 -5.5106 -3.6335 -3.6335 -3.4579 -3.4579 1.4740 1.4740 1.5473 1.5473 3.2202 3.2202 3.3162 3.3162 3.4036 3.4036 5.4671 5.4671 8.8469 8.8469 9.3598 9.3598 11.7326 11.7326 12.4458 12.4458 12.8824 12.8824 k = 0.2685 0.5000 0.2685 ( 2258 PWs) bands (ev): -18.7143 -18.7143 -5.5059 -5.5059 -3.6318 -3.6318 -3.4433 -3.4433 1.4696 1.4696 1.5448 1.5448 3.2200 3.2200 3.3077 3.3077 3.3995 3.3995 5.4403 5.4403 8.8570 8.8570 9.4187 9.4187 11.9050 11.9050 12.3352 12.3352 12.8522 12.8522 k = 0.2593 0.5000 0.2593 ( 2250 PWs) bands (ev): -18.7164 -18.7164 -5.5013 -5.5013 -3.6302 -3.6302 -3.4285 -3.4285 1.4656 1.4656 1.5424 1.5424 3.2203 3.2203 3.2996 3.2996 3.3956 3.3956 5.4165 5.4165 8.8565 8.8565 9.4811 9.4811 12.0599 12.0599 12.2336 12.2336 12.8377 12.8377 k = 0.2500 0.5000 0.2500 ( 2248 PWs) bands (ev): -18.7185 -18.7185 -5.4969 -5.4969 -3.6286 -3.6286 -3.4137 -3.4137 1.4621 1.4621 1.5401 1.5401 3.2212 3.2212 3.2918 3.2918 3.3918 3.3918 5.3955 5.3955 8.8451 8.8451 9.5467 9.5467 12.0944 12.0944 12.2374 12.2374 12.8389 12.8389 k = 0.2407 0.5000 0.2407 ( 2248 PWs) bands (ev): -18.7207 -18.7207 -5.4925 -5.4925 -3.6271 -3.6271 -3.3988 -3.3988 1.4591 1.4591 1.5379 1.5379 3.2227 3.2227 3.2845 3.2845 3.3881 3.3881 5.3773 5.3773 8.8232 8.8232 9.6155 9.6155 12.0005 12.0005 12.3466 12.3466 12.8552 12.8552 k = 0.2315 0.5000 0.2315 ( 2250 PWs) bands (ev): -18.7228 -18.7228 -5.4882 -5.4882 -3.6256 -3.6256 -3.3840 -3.3840 1.4566 1.4566 1.5360 1.5360 3.2247 3.2247 3.2776 3.2776 3.3846 3.3846 5.3616 5.3616 8.7915 8.7915 9.6869 9.6869 11.9006 11.9006 12.4299 12.4299 12.8853 12.8853 k = 0.2222 0.5000 0.2222 ( 2252 PWs) bands (ev): -18.7249 -18.7249 -5.4841 -5.4841 -3.6241 -3.6241 -3.3693 -3.3693 1.4545 1.4545 1.5341 1.5341 3.2273 3.2273 3.2713 3.2713 3.3811 3.3811 5.3484 5.3484 8.7510 8.7510 9.7606 9.7606 11.8024 11.8024 12.4747 12.4747 12.9267 12.9267 k = 0.2130 0.5000 0.2130 ( 2256 PWs) bands (ev): -18.7270 -18.7270 -5.4801 -5.4801 -3.6227 -3.6227 -3.3546 -3.3546 1.4528 1.4528 1.5325 1.5325 3.2303 3.2303 3.2655 3.2655 3.3778 3.3778 5.3377 5.3377 8.7028 8.7028 9.8361 9.8361 11.7068 11.7068 12.4810 12.4810 12.9779 12.9779 k = 0.2037 0.5000 0.2037 ( 2246 PWs) bands (ev): -18.7291 -18.7291 -5.4763 -5.4763 -3.6213 -3.6213 -3.3402 -3.3402 1.4516 1.4516 1.5311 1.5311 3.2336 3.2336 3.2605 3.2605 3.3747 3.3747 5.3292 5.3292 8.6481 8.6481 9.9129 9.9129 11.6143 11.6143 12.4551 12.4551 13.0383 13.0383 k = 0.1944 0.5000 0.1944 ( 2246 PWs) bands (ev): -18.7311 -18.7311 -5.4727 -5.4727 -3.6200 -3.6200 -3.3259 -3.3259 1.4508 1.4508 1.5299 1.5299 3.2369 3.2369 3.2566 3.2566 3.3717 3.3717 5.3229 5.3229 8.5881 8.5881 9.9907 9.9907 11.5249 11.5249 12.4056 12.4056 13.1076 13.1076 k = 0.1852 0.5000 0.1852 ( 2244 PWs) bands (ev): -18.7331 -18.7331 -5.4692 -5.4692 -3.6187 -3.6187 -3.3120 -3.3120 1.4502 1.4502 1.5289 1.5289 3.2391 3.2391 3.2547 3.2547 3.3688 3.3688 5.3186 5.3186 8.5240 8.5240 10.0690 10.0690 11.4390 11.4390 12.3401 12.3401 13.1849 13.1849 k = 0.1759 0.5000 0.1759 ( 2236 PWs) bands (ev): -18.7350 -18.7350 -5.4659 -5.4659 -3.6175 -3.6175 -3.2983 -3.2983 1.4500 1.4500 1.5282 1.5282 3.2390 3.2390 3.2560 3.2560 3.3661 3.3661 5.3162 5.3162 8.4568 8.4568 10.1473 10.1473 11.3565 11.3565 12.2648 12.2648 13.2688 13.2688 k = 0.1667 0.5000 0.1667 ( 2236 PWs) bands (ev): -18.7369 -18.7369 -5.4628 -5.4628 -3.6163 -3.6163 -3.2851 -3.2851 1.4500 1.4500 1.5278 1.5278 3.2371 3.2371 3.2601 3.2601 3.3635 3.3635 5.3155 5.3155 8.3876 8.3876 10.2253 10.2253 11.2776 11.2776 12.1839 12.1839 13.3578 13.3578 k = 0.1574 0.5000 0.1574 ( 2236 PWs) bands (ev): -18.7387 -18.7387 -5.4599 -5.4599 -3.6152 -3.6152 -3.2722 -3.2722 1.4502 1.4502 1.5276 1.5276 3.2346 3.2346 3.2655 3.2655 3.3612 3.3612 5.3164 5.3164 8.3174 8.3174 10.3024 10.3024 11.2024 11.2024 12.1002 12.1002 13.4505 13.4505 k = 0.1481 0.5000 0.1481 ( 2248 PWs) bands (ev): -18.7404 -18.7404 -5.4572 -5.4572 -3.6141 -3.6141 -3.2599 -3.2599 1.4506 1.4506 1.5278 1.5278 3.2321 3.2321 3.2717 3.2717 3.3589 3.3589 5.3188 5.3188 8.2470 8.2470 10.3783 10.3783 11.1310 11.1310 12.0160 12.0160 13.5454 13.5454 k = 0.1389 0.5000 0.1389 ( 2248 PWs) bands (ev): -18.7421 -18.7421 -5.4547 -5.4547 -3.6131 -3.6131 -3.2480 -3.2480 1.4510 1.4510 1.5281 1.5281 3.2298 3.2298 3.2782 3.2782 3.3569 3.3569 5.3224 5.3224 8.1772 8.1772 10.4524 10.4524 11.0635 11.0635 11.9329 11.9329 13.6410 13.6410 k = 0.1296 0.5000 0.1296 ( 2252 PWs) bands (ev): -18.7437 -18.7437 -5.4524 -5.4524 -3.6121 -3.6121 -3.2367 -3.2367 1.4515 1.4515 1.5288 1.5288 3.2277 3.2277 3.2851 3.2851 3.3550 3.3550 5.3270 5.3270 8.1087 8.1087 10.5242 10.5242 10.9999 10.9999 11.8521 11.8521 13.7360 13.7360 k = 0.1204 0.5000 0.1204 ( 2252 PWs) bands (ev): -18.7452 -18.7452 -5.4503 -5.4503 -3.6111 -3.6111 -3.2260 -3.2260 1.4520 1.4520 1.5297 1.5297 3.2260 3.2260 3.2920 3.2920 3.3533 3.3533 5.3325 5.3325 8.0422 8.0422 10.5931 10.5931 10.9403 10.9403 11.7747 11.7747 13.8289 13.8289 k = 0.1111 0.5000 0.1111 ( 2260 PWs) bands (ev): -18.7466 -18.7466 -5.4483 -5.4483 -3.6102 -3.6102 -3.2159 -3.2159 1.4525 1.4525 1.5308 1.5308 3.2245 3.2245 3.2990 3.2990 3.3517 3.3517 5.3387 5.3387 7.9783 7.9783 10.6583 10.6583 10.8849 10.8849 11.7017 11.7017 13.9184 13.9184 k = 0.1019 0.5000 0.1019 ( 2248 PWs) bands (ev): -18.7479 -18.7479 -5.4466 -5.4466 -3.6094 -3.6094 -3.2064 -3.2064 1.4529 1.4529 1.5320 1.5320 3.2233 3.2233 3.3058 3.3058 3.3504 3.3504 5.3454 5.3454 7.9176 7.9176 10.7190 10.7190 10.8339 10.8339 11.6341 11.6341 14.0034 14.0034 k = 0.0926 0.5000 0.0926 ( 2256 PWs) bands (ev): -18.7491 -18.7491 -5.4450 -5.4450 -3.6086 -3.6086 -3.1977 -3.1977 1.4533 1.4533 1.5334 1.5334 3.2223 3.2223 3.3124 3.3124 3.3493 3.3493 5.3524 5.3524 7.8605 7.8605 10.7705 10.7705 10.7912 10.7912 11.5727 11.5727 14.0827 14.0827 k = 0.0833 0.5000 0.0833 ( 2260 PWs) bands (ev): -18.7502 -18.7502 -5.4436 -5.4436 -3.6079 -3.6079 -3.1897 -3.1897 1.4537 1.4537 1.5349 1.5349 3.2215 3.2215 3.3186 3.3186 3.3485 3.3485 5.3595 5.3595 7.8074 7.8074 10.7423 10.7423 10.8264 10.8264 11.5184 11.5184 14.1554 14.1554 k = 0.0741 0.5000 0.0741 ( 2248 PWs) bands (ev): -18.7512 -18.7512 -5.4424 -5.4424 -3.6073 -3.6073 -3.1825 -3.1825 1.4539 1.4539 1.5364 1.5364 3.2209 3.2209 3.3242 3.3242 3.3480 3.3480 5.3665 5.3665 7.7588 7.7588 10.7043 10.7043 10.8687 10.8687 11.4723 11.4723 14.2208 14.2208 k = 0.0648 0.5000 0.0648 ( 2252 PWs) bands (ev): -18.7521 -18.7521 -5.4413 -5.4413 -3.6067 -3.6067 -3.1760 -3.1760 1.4542 1.4542 1.5379 1.5379 3.2204 3.2204 3.3290 3.3290 3.3480 3.3480 5.3733 5.3733 7.7151 7.7151 10.6704 10.6704 10.9033 10.9033 11.4351 11.4351 14.2784 14.2784 k = 0.0556 0.5000 0.0556 ( 2248 PWs) bands (ev): -18.7529 -18.7529 -5.4404 -5.4404 -3.6062 -3.6062 -3.1704 -3.1704 1.4544 1.4544 1.5393 1.5393 3.2201 3.2201 3.3327 3.3327 3.3486 3.3486 5.3795 5.3795 7.6765 7.6765 10.6408 10.6408 10.9294 10.9294 11.4072 11.4072 14.3279 14.3279 k = 0.0463 0.5000 0.0463 ( 2252 PWs) bands (ev): -18.7536 -18.7536 -5.4396 -5.4396 -3.6058 -3.6058 -3.1656 -3.1656 1.4545 1.4545 1.5405 1.5405 3.2198 3.2198 3.3352 3.3352 3.3500 3.3500 5.3851 5.3851 7.6434 7.6434 10.6157 10.6157 10.9473 10.9473 11.3882 11.3882 14.3693 14.3693 k = 0.0370 0.5000 0.0370 ( 2256 PWs) bands (ev): -18.7541 -18.7541 -5.4390 -5.4390 -3.6054 -3.6054 -3.1617 -3.1617 1.4546 1.4546 1.5416 1.5416 3.2196 3.2196 3.3366 3.3366 3.3519 3.3519 5.3899 5.3899 7.6159 7.6159 10.5951 10.5951 10.9579 10.9579 11.3771 11.3771 14.4027 14.4027 k = 0.0278 0.5000 0.0278 ( 2256 PWs) bands (ev): -18.7546 -18.7546 -5.4385 -5.4385 -3.6051 -3.6051 -3.1586 -3.1586 1.4547 1.4547 1.5425 1.5425 3.2195 3.2195 3.3372 3.3372 3.3538 3.3538 5.3937 5.3937 7.5944 7.5944 10.5791 10.5791 10.9630 10.9630 11.3717 11.3717 14.4282 14.4282 k = 0.0185 0.5000 0.0185 ( 2256 PWs) bands (ev): -18.7549 -18.7549 -5.4381 -5.4381 -3.6049 -3.6049 -3.1564 -3.1564 1.4547 1.4547 1.5432 1.5432 3.2195 3.2195 3.3376 3.3376 3.3554 3.3554 5.3966 5.3966 7.5789 7.5789 10.5676 10.5676 10.9648 10.9648 11.3698 11.3698 14.4463 14.4463 k = 0.0093 0.5000 0.0093 ( 2252 PWs) bands (ev): -18.7551 -18.7551 -5.4379 -5.4379 -3.6048 -3.6048 -3.1550 -3.1550 1.4548 1.4548 1.5436 1.5436 3.2194 3.2194 3.3377 3.3377 3.3565 3.3565 5.3983 5.3983 7.5695 7.5695 10.5607 10.5607 10.9651 10.9651 11.3694 11.3694 14.4570 14.4570 k = 0.0000 0.5000-0.0000 ( 2240 PWs) bands (ev): -18.7551 -18.7551 -5.4379 -5.4379 -3.6048 -3.6048 -3.1546 -3.1546 1.4548 1.4548 1.5437 1.5437 3.2194 3.2194 3.3377 3.3377 3.3568 3.3568 5.3989 5.3989 7.5664 7.5664 10.5584 10.5584 10.9651 10.9651 11.3695 11.3695 14.4605 14.4605 k = 0.5000 0.5000-0.0000 ( 2216 PWs) bands (ev): -18.7184 -18.7184 -5.5046 -5.5046 -3.7166 -3.7166 -3.2571 -3.2571 1.4199 1.4199 1.4763 1.4763 3.1470 3.1470 3.1620 3.1620 3.4085 3.4085 5.1524 5.1524 10.0242 10.0242 10.3842 10.3842 10.8829 10.8829 13.1274 13.1274 13.1314 13.1314 k = 0.5000 0.5000 0.0128 ( 2216 PWs) bands (ev): -18.7183 -18.7183 -5.5047 -5.5047 -3.7165 -3.7165 -3.2579 -3.2579 1.4202 1.4202 1.4765 1.4765 3.1475 3.1475 3.1622 3.1622 3.4086 3.4086 5.1535 5.1535 10.0187 10.0187 10.3787 10.3787 10.8869 10.8869 13.1335 13.1335 13.1375 13.1375 k = 0.5000 0.5000 0.0256 ( 2224 PWs) bands (ev): -18.7182 -18.7182 -5.5050 -5.5050 -3.7162 -3.7162 -3.2602 -3.2602 1.4210 1.4210 1.4772 1.4772 3.1492 3.1492 3.1628 3.1628 3.4090 3.4090 5.1567 5.1567 10.0026 10.0026 10.3622 10.3622 10.8989 10.8989 13.1517 13.1517 13.1556 13.1556 k = 0.5000 0.5000 0.0385 ( 2232 PWs) bands (ev): -18.7179 -18.7179 -5.5055 -5.5055 -3.7158 -3.7158 -3.2640 -3.2640 1.4224 1.4224 1.4784 1.4784 3.1520 3.1520 3.1638 3.1638 3.4096 3.4096 5.1621 5.1621 9.9763 9.9763 10.3355 10.3355 10.9187 10.9187 13.1812 13.1812 13.1852 13.1852 k = 0.5000 0.5000 0.0513 ( 2240 PWs) bands (ev): -18.7175 -18.7175 -5.5062 -5.5062 -3.7152 -3.7152 -3.2693 -3.2693 1.4243 1.4243 1.4799 1.4799 3.1559 3.1559 3.1651 3.1651 3.4104 3.4104 5.1697 5.1697 9.9405 9.9405 10.2992 10.2992 10.9465 10.9465 13.2207 13.2207 13.2256 13.2256 k = 0.5000 0.5000 0.0641 ( 2240 PWs) bands (ev): -18.7169 -18.7169 -5.5071 -5.5071 -3.7145 -3.7145 -3.2760 -3.2760 1.4268 1.4268 1.4819 1.4819 3.1609 3.1609 3.1668 3.1668 3.4114 3.4114 5.1795 5.1795 9.8960 9.8960 10.2545 10.2545 10.9820 10.9820 13.2668 13.2668 13.2756 13.2756 k = 0.5000 0.5000 0.0769 ( 2236 PWs) bands (ev): -18.7163 -18.7163 -5.5083 -5.5083 -3.7136 -3.7136 -3.2841 -3.2841 1.4297 1.4297 1.4843 1.4843 3.1669 3.1669 3.1689 3.1689 3.4127 3.4127 5.1915 5.1915 9.8440 9.8440 10.2022 10.2022 11.0252 11.0252 13.3011 13.3011 13.3343 13.3343 k = 0.5000 0.5000 0.0897 ( 2252 PWs) bands (ev): -18.7156 -18.7156 -5.5096 -5.5096 -3.7125 -3.7125 -3.2934 -3.2934 1.4332 1.4332 1.4871 1.4871 3.1713 3.1713 3.1739 3.1739 3.4142 3.4142 5.2058 5.2058 9.7854 9.7854 10.1437 10.1437 11.0761 11.0761 13.2053 13.2053 13.4004 13.4004 k = 0.5000 0.5000 0.1026 ( 2260 PWs) bands (ev): -18.7147 -18.7147 -5.5111 -5.5111 -3.7113 -3.7113 -3.3040 -3.3040 1.4371 1.4371 1.4902 1.4902 3.1740 3.1740 3.1819 3.1819 3.4159 3.4159 5.2224 5.2224 9.7212 9.7212 10.0800 10.0800 11.1346 11.1346 13.0149 13.0149 13.4729 13.4729 k = 0.5000 0.5000 0.1154 ( 2248 PWs) bands (ev): -18.7138 -18.7138 -5.5129 -5.5129 -3.7100 -3.7100 -3.3157 -3.3157 1.4415 1.4415 1.4937 1.4937 3.1770 3.1770 3.1907 3.1907 3.4177 3.4177 5.2413 5.2413 9.6526 9.6526 10.0120 10.0120 11.2007 11.2007 12.8138 12.8138 13.5507 13.5507 k = 0.5000 0.5000 0.1282 ( 2248 PWs) bands (ev): -18.7128 -18.7128 -5.5148 -5.5148 -3.7086 -3.7086 -3.3284 -3.3284 1.4462 1.4462 1.4974 1.4974 3.1802 3.1802 3.2004 3.2004 3.4198 3.4198 5.2626 5.2626 9.5803 9.5803 9.9408 9.9408 11.2742 11.2742 12.6116 12.6116 13.6328 13.6328 k = 0.5000 0.5000 0.1410 ( 2264 PWs) bands (ev): -18.7117 -18.7117 -5.5169 -5.5169 -3.7070 -3.7070 -3.3419 -3.3419 1.4514 1.4514 1.5014 1.5014 3.1837 3.1837 3.2109 3.2109 3.4220 3.4220 5.2864 5.2864 9.5054 9.5054 9.8672 9.8672 11.3550 11.3550 12.4099 12.4099 13.7183 13.7183 k = 0.5000 0.5000 0.1538 ( 2268 PWs) bands (ev): -18.7105 -18.7105 -5.5192 -5.5192 -3.7053 -3.7053 -3.3563 -3.3563 1.4569 1.4569 1.5056 1.5056 3.1874 3.1874 3.2220 3.2220 3.4244 3.4244 5.3127 5.3127 9.4284 9.4284 9.7919 9.7919 11.4430 11.4430 12.2095 12.2095 13.8065 13.8065 k = 0.5000 0.5000 0.1667 ( 2268 PWs) bands (ev): -18.7093 -18.7093 -5.5216 -5.5216 -3.7035 -3.7035 -3.3713 -3.3713 1.4628 1.4628 1.5100 1.5100 3.1913 3.1913 3.2338 3.2338 3.4270 3.4270 5.3416 5.3416 9.3502 9.3502 9.7156 9.7156 11.5383 11.5383 12.0109 12.0109 13.8967 13.8967 k = 0.5000 0.5000 0.1795 ( 2268 PWs) bands (ev): -18.7079 -18.7079 -5.5242 -5.5242 -3.7017 -3.7017 -3.3869 -3.3869 1.4689 1.4689 1.5145 1.5145 3.1953 3.1953 3.2461 3.2461 3.4296 3.4296 5.3730 5.3730 9.2712 9.2712 9.6389 9.6389 11.6405 11.6405 11.8142 11.8142 13.9881 13.9881 k = 0.5000 0.5000 0.1923 ( 2260 PWs) bands (ev): -18.7066 -18.7066 -5.5270 -5.5270 -3.6997 -3.6997 -3.4029 -3.4029 1.4753 1.4753 1.5191 1.5191 3.1995 3.1995 3.2589 3.2589 3.4324 3.4324 5.4071 5.4071 9.1922 9.1922 9.5624 9.5624 11.6196 11.6196 11.7496 11.7496 14.0803 14.0804 k = 0.5000 0.5000 0.2051 ( 2276 PWs) bands (ev): -18.7052 -18.7052 -5.5299 -5.5299 -3.6977 -3.6977 -3.4192 -3.4192 1.4819 1.4819 1.5238 1.5238 3.2038 3.2038 3.2720 3.2720 3.4352 3.4352 5.4440 5.4440 9.1134 9.1134 9.4864 9.4864 11.4275 11.4275 11.8654 11.8654 14.1728 14.1728 k = 0.5000 0.5000 0.2179 ( 2268 PWs) bands (ev): -18.7037 -18.7037 -5.5329 -5.5329 -3.6957 -3.6957 -3.4356 -3.4356 1.4886 1.4886 1.5285 1.5285 3.2081 3.2081 3.2854 3.2854 3.4381 3.4381 5.4835 5.4835 9.0355 9.0355 9.4114 9.4114 11.2379 11.2379 11.9879 11.9879 14.2651 14.2651 k = 0.5000 0.5000 0.2308 ( 2276 PWs) bands (ev): -18.7023 -18.7023 -5.5361 -5.5361 -3.6936 -3.6936 -3.4522 -3.4522 1.4955 1.4955 1.5333 1.5333 3.2125 3.2125 3.2989 3.2989 3.4411 3.4411 5.5259 5.5259 8.9586 8.9586 9.3377 9.3377 11.0511 11.0511 12.1167 12.1167 14.3569 14.3569 k = 0.5000 0.5000 0.2436 ( 2284 PWs) bands (ev): -18.7008 -18.7008 -5.5393 -5.5393 -3.6915 -3.6915 -3.4687 -3.4687 1.5024 1.5024 1.5380 1.5380 3.2169 3.2169 3.3126 3.3126 3.4441 3.4441 5.5710 5.5710 8.8832 8.8832 9.2657 9.2657 10.8673 10.8673 12.2518 12.2518 14.4477 14.4477 k = 0.5000 0.5000 0.2564 ( 2284 PWs) bands (ev): -18.6993 -18.6993 -5.5426 -5.5426 -3.6894 -3.6894 -3.4850 -3.4850 1.5094 1.5094 1.5427 1.5427 3.2213 3.2213 3.3262 3.3262 3.4471 3.4471 5.6190 5.6190 8.8096 8.8096 9.1957 9.1957 10.6866 10.6866 12.3930 12.3930 14.5372 14.5372 k = 0.5000 0.5000 0.2692 ( 2284 PWs) bands (ev): -18.6978 -18.6978 -5.5459 -5.5459 -3.6873 -3.6873 -3.5011 -3.5011 1.5164 1.5164 1.5472 1.5472 3.2256 3.2256 3.3397 3.3397 3.4501 3.4501 5.6698 5.6698 8.7379 8.7379 9.1280 9.1280 10.5092 10.5092 12.5400 12.5400 14.6252 14.6252 k = 0.5000 0.5000 0.2821 ( 2292 PWs) bands (ev): -18.6964 -18.6964 -5.5493 -5.5493 -3.6852 -3.6852 -3.5168 -3.5168 1.5233 1.5233 1.5517 1.5517 3.2299 3.2299 3.3530 3.3530 3.4530 3.4530 5.7234 5.7234 8.6685 8.6685 9.0627 9.0627 10.3353 10.3353 12.6925 12.6925 14.7112 14.7112 k = 0.5000 0.5000 0.2949 ( 2292 PWs) bands (ev): -18.6949 -18.6949 -5.5527 -5.5527 -3.6832 -3.6832 -3.5321 -3.5321 1.5301 1.5301 1.5561 1.5561 3.2341 3.2341 3.3660 3.3660 3.4559 3.4559 5.7796 5.7796 8.6015 8.6015 9.0000 9.0000 10.1653 10.1653 12.8505 12.8505 14.7951 14.7951 k = 0.5000 0.5000 0.3077 ( 2284 PWs) bands (ev): -18.6935 -18.6935 -5.5561 -5.5561 -3.6812 -3.6812 -3.5468 -3.5468 1.5367 1.5367 1.5602 1.5602 3.2382 3.2382 3.3787 3.3787 3.4588 3.4588 5.8386 5.8386 8.5371 8.5371 8.9403 8.9403 9.9995 9.9995 13.0136 13.0136 14.8766 14.8766 k = 0.5000 0.5000 0.3205 ( 2284 PWs) bands (ev): -18.6922 -18.6922 -5.5594 -5.5594 -3.6792 -3.6792 -3.5609 -3.5609 1.5432 1.5432 1.5643 1.5643 3.2421 3.2421 3.3909 3.3909 3.4615 3.4615 5.9000 5.9000 8.4753 8.4753 8.8836 8.8836 9.8380 9.8380 13.1815 13.1815 14.9554 14.9554 k = 0.5000 0.5000 0.3333 ( 2272 PWs) bands (ev): -18.6908 -18.6908 -5.5626 -5.5626 -3.6774 -3.6774 -3.5743 -3.5743 1.5495 1.5495 1.5681 1.5681 3.2459 3.2459 3.4026 3.4026 3.4642 3.4642 5.9637 5.9637 8.4163 8.4163 8.8302 8.8302 9.6814 9.6814 13.3539 13.3539 15.0311 15.0311 k = 0.5000 0.5000 0.3462 ( 2280 PWs) bands (ev): -18.6896 -18.6896 -5.5658 -5.5658 -3.6756 -3.6756 -3.5870 -3.5870 1.5554 1.5554 1.5717 1.5717 3.2496 3.2496 3.4137 3.4137 3.4667 3.4667 6.0296 6.0296 8.3601 8.3601 8.7801 8.7801 9.5301 9.5301 13.5304 13.5304 15.1036 15.1036 k = 0.5000 0.5000 0.3590 ( 2280 PWs) bands (ev): -18.6884 -18.6884 -5.5688 -5.5688 -3.6739 -3.6739 -3.5989 -3.5989 1.5611 1.5611 1.5750 1.5750 3.2530 3.2530 3.4242 3.4242 3.4691 3.4691 6.0972 6.0972 8.3066 8.3066 8.7336 8.7336 9.3848 9.3848 13.7106 13.7106 15.1725 15.1725 k = 0.5000 0.5000 0.3718 ( 2280 PWs) bands (ev): -18.6873 -18.6873 -5.5717 -5.5717 -3.6723 -3.6723 -3.6099 -3.6099 1.5664 1.5664 1.5782 1.5782 3.2562 3.2562 3.4339 3.4339 3.4713 3.4713 6.1661 6.1661 8.2559 8.2559 8.6907 8.6907 9.2460 9.2460 13.8939 13.8939 15.2376 15.2376 k = 0.5000 0.5000 0.3846 ( 2276 PWs) bands (ev): -18.6862 -18.6862 -5.5744 -5.5744 -3.6708 -3.6708 -3.6199 -3.6199 1.5713 1.5713 1.5810 1.5810 3.2591 3.2591 3.4429 3.4429 3.4734 3.4734 6.2359 6.2359 8.2077 8.2077 8.6515 8.6515 9.1147 9.1147 14.0798 14.0798 15.2988 15.2988 k = 0.5000 0.5000 0.3974 ( 2284 PWs) bands (ev): -18.6853 -18.6853 -5.5768 -5.5768 -3.6695 -3.6695 -3.6290 -3.6290 1.5758 1.5758 1.5836 1.5836 3.2618 3.2618 3.4510 3.4510 3.4753 3.4753 6.3057 6.3057 8.1620 8.1620 8.6162 8.6162 8.9921 8.9921 14.2673 14.2673 15.3560 15.3560 k = 0.5000 0.5000 0.4103 ( 2292 PWs) bands (ev): -18.6844 -18.6844 -5.5791 -5.5791 -3.6683 -3.6683 -3.6372 -3.6372 1.5799 1.5799 1.5859 1.5859 3.2643 3.2643 3.4583 3.4583 3.4770 3.4770 6.3746 6.3746 8.1186 8.1186 8.5848 8.5848 8.8792 8.8792 14.4553 14.4553 15.4093 15.4093 k = 0.5000 0.5000 0.4231 ( 2284 PWs) bands (ev): -18.6837 -18.6837 -5.5811 -5.5811 -3.6672 -3.6672 -3.6443 -3.6443 1.5834 1.5834 1.5879 1.5879 3.2664 3.2664 3.4647 3.4647 3.4785 3.4785 6.4413 6.4413 8.0773 8.0773 8.5575 8.5575 8.7778 8.7778 14.6422 14.6422 15.4593 15.4593 k = 0.5000 0.5000 0.4359 ( 2284 PWs) bands (ev): -18.6831 -18.6831 -5.5828 -5.5828 -3.6663 -3.6663 -3.6503 -3.6503 1.5865 1.5865 1.5897 1.5897 3.2682 3.2682 3.4701 3.4701 3.4797 3.4797 6.5043 6.5043 8.0384 8.0384 8.5342 8.5342 8.6892 8.6892 14.8250 14.8250 15.5075 15.5075 k = 0.5000 0.5000 0.4487 ( 2276 PWs) bands (ev): -18.6825 -18.6825 -5.5842 -5.5842 -3.6656 -3.6656 -3.6553 -3.6553 1.5891 1.5891 1.5911 1.5911 3.2697 3.2697 3.4746 3.4746 3.4808 3.4808 6.5614 6.5614 8.0024 8.0024 8.5151 8.5151 8.6151 8.6151 14.9988 14.9988 15.5575 15.5575 k = 0.5000 0.5000 0.4615 ( 2272 PWs) bands (ev): -18.6821 -18.6821 -5.5854 -5.5854 -3.6650 -3.6650 -3.6592 -3.6592 1.5911 1.5911 1.5922 1.5922 3.2709 3.2709 3.4781 3.4781 3.4816 3.4816 6.6102 6.6102 7.9708 7.9708 8.5002 8.5002 8.5566 8.5566 15.1535 15.1535 15.6171 15.6171 k = 0.5000 0.5000 0.4744 ( 2272 PWs) bands (ev): -18.6818 -18.6818 -5.5862 -5.5862 -3.6646 -3.6646 -3.6620 -3.6620 1.5925 1.5925 1.5930 1.5930 3.2718 3.2718 3.4806 3.4806 3.4822 3.4822 6.6480 6.6480 7.9455 7.9455 8.4895 8.4895 8.5146 8.5146 15.2730 15.2730 15.6998 15.6998 k = 0.5000 0.5000 0.4872 ( 2272 PWs) bands (ev): -18.6816 -18.6816 -5.5867 -5.5867 -3.6643 -3.6643 -3.6637 -3.6637 1.5934 1.5934 1.5935 1.5935 3.2723 3.2723 3.4822 3.4822 3.4826 3.4826 6.6721 6.6721 7.9290 7.9290 8.4831 8.4831 8.4894 8.4894 15.3433 15.3433 15.8145 15.8145 k = 0.5000 0.5000 0.5000 ( 2272 PWs) bands (ev): -18.6816 -18.6816 -5.5869 -5.5869 -3.6642 -3.6642 -3.6642 -3.6642 1.5936 1.5936 1.5936 1.5936 3.2725 3.2725 3.4827 3.4827 3.4827 3.4827 6.6803 6.6803 7.9232 7.9232 8.4810 8.4810 8.4810 8.4810 15.3653 15.3653 15.9222 15.9222 Writing output data file BaHg.save init_run : 0.22s CPU 0.38s WALL ( 1 calls) electrons : 52.38s CPU 53.82s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 52.38s CPU 53.81s 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 : 0.05s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.02s WALL ( 297 calls) cegterg : 49.31s CPU 50.41s WALL ( 407 calls) Called by sum_band: Called by *egterg: h_psi : 24.14s CPU 24.89s WALL ( 7009 calls) s_psi : 1.21s CPU 1.15s WALL ( 7009 calls) g_psi : 0.09s CPU 0.08s WALL ( 6305 calls) cdiaghg : 21.41s CPU 22.02s WALL ( 6602 calls) cegterg:over : 1.77s CPU 1.73s WALL ( 6305 calls) cegterg:upda : 1.20s CPU 1.26s WALL ( 6305 calls) cegterg:last : 0.70s CPU 0.77s WALL ( 1293 calls) cdiaghg:chol : 1.21s CPU 1.12s WALL ( 6602 calls) cdiaghg:inve : 0.50s CPU 0.49s WALL ( 6602 calls) cdiaghg:para : 1.30s CPU 1.33s WALL ( 13204 calls) Called by h_psi: h_psi:vloc : 21.35s CPU 22.09s WALL ( 7009 calls) h_psi:vnl : 2.76s CPU 2.76s WALL ( 7009 calls) add_vuspsi : 1.46s CPU 1.48s WALL ( 7009 calls) General routines calbec : 1.28s CPU 1.27s WALL ( 7009 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 19.54s CPU 20.17s WALL ( 461024 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.06s CPU 0.08s WALL ( 594 calls) Parallel routines fft_scatter : 9.89s CPU 10.11s WALL ( 461047 calls) PWSCF : 1m 0.20s CPU 1m 8.26s WALL This run was terminated on: 14: 0: 4 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=