Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:28: 5 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: ./CaTiO3.save/ file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 36 36 10 1008 984 156 Max 37 37 11 1013 996 161 Sum 1321 1313 385 36377 35585 5695 bravais-lattice index = 14 lattice parameter (alat) = 7.1715 a.u. unit-cell volume = 368.8348 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.171510 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) Ti 12.00 47.86700 Ti( 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= 322 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 -0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 -0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 -0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 -0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 -0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 -0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 -0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 -0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 -0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 -0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 -0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 -0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 -0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 -0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 -0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 -0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 -0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 -0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 -0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 -0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 -0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 -0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 -0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 -0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 -0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 -0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 -0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 -0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 -0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 -0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 -0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 -0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 -0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 -0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 -0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 -0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 -0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 -0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 -0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 -0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 -0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 -0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 -0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 -0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 -0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 -0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 -0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 -0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 -0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 -0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 -0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 -0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 -0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 -0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 -0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 -0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 -0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 -0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 -0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 -0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 -0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 -0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 -0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 -0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 -0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 -0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 -0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 -0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 -0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 -0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 -0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 -0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 -0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 -0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 -0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 -0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 -0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 -0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 -0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 -0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 -0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 -0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 -0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 -0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 -0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 -0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 -0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 -0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389830 -0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 -0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 -0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 -0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050847 -0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 -0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 -0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 -0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 -0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 -0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 -0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 -0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 -0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 -0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 -0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 -0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 -0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949152 -0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 -0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 -0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 -0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 -0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 -0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 -0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 -0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 -0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 -0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 -0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 -0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 -0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 -0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 -0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 -0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 -0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 -0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 -0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 -0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 -0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 -0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 -0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389830), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050847), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949152), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476190), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023809), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523809), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 2) = ( 0.0000000 0.0119048 0.0000000), wk = 0.0031056 k( 3) = ( 0.0000000 0.0238095 0.0000000), wk = 0.0031056 k( 4) = ( 0.0000000 0.0357143 0.0000000), wk = 0.0031056 k( 5) = ( 0.0000000 0.0476191 0.0000000), wk = 0.0031056 k( 6) = ( 0.0000000 0.0595238 0.0000000), wk = 0.0031056 k( 7) = ( 0.0000000 0.0714286 0.0000000), wk = 0.0031056 k( 8) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0031056 k( 9) = ( 0.0000000 0.0952381 0.0000000), wk = 0.0031056 k( 10) = ( 0.0000000 0.1071429 0.0000000), wk = 0.0031056 k( 11) = ( 0.0000000 0.1190476 0.0000000), wk = 0.0031056 k( 12) = ( 0.0000000 0.1309524 0.0000000), wk = 0.0031056 k( 13) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0031056 k( 14) = ( 0.0000000 0.1547619 0.0000000), wk = 0.0031056 k( 15) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0031056 k( 16) = ( 0.0000000 0.1785714 0.0000000), wk = 0.0031056 k( 17) = ( 0.0000000 0.1904762 0.0000000), wk = 0.0031056 k( 18) = ( 0.0000000 0.2023810 0.0000000), wk = 0.0031056 k( 19) = ( 0.0000000 0.2142857 0.0000000), wk = 0.0031056 k( 20) = ( 0.0000000 0.2261905 0.0000000), wk = 0.0031056 k( 21) = ( 0.0000000 0.2380952 0.0000000), wk = 0.0031056 k( 22) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0031056 k( 23) = ( 0.0000000 0.2619048 0.0000000), wk = 0.0031056 k( 24) = ( 0.0000000 0.2738095 0.0000000), wk = 0.0031056 k( 25) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0031056 k( 26) = ( 0.0000000 0.2976190 0.0000000), wk = 0.0031056 k( 27) = ( 0.0000000 0.3095238 0.0000000), wk = 0.0031056 k( 28) = ( 0.0000000 0.3214286 0.0000000), wk = 0.0031056 k( 29) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0031056 k( 30) = ( 0.0000000 0.3452381 0.0000000), wk = 0.0031056 k( 31) = ( 0.0000000 0.3571429 0.0000000), wk = 0.0031056 k( 32) = ( 0.0000000 0.3690476 0.0000000), wk = 0.0031056 k( 33) = ( 0.0000000 0.3809524 0.0000000), wk = 0.0031056 k( 34) = ( 0.0000000 0.3928571 0.0000000), wk = 0.0031056 k( 35) = ( 0.0000000 0.4047619 0.0000000), wk = 0.0031056 k( 36) = ( 0.0000000 0.4166667 0.0000000), wk = 0.0031056 k( 37) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0031056 k( 38) = ( 0.0000000 0.4404762 0.0000000), wk = 0.0031056 k( 39) = ( 0.0000000 0.4523810 0.0000000), wk = 0.0031056 k( 40) = ( 0.0000000 0.4642857 0.0000000), wk = 0.0031056 k( 41) = ( 0.0000000 0.4761905 0.0000000), wk = 0.0031056 k( 42) = ( 0.0000000 0.4880952 0.0000000), wk = 0.0031056 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 44) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 45) = ( 0.0119048 0.5000000 0.0000000), wk = 0.0031056 k( 46) = ( 0.0238095 0.5000000 0.0000000), wk = 0.0031056 k( 47) = ( 0.0357143 0.5000000 0.0000000), wk = 0.0031056 k( 48) = ( 0.0476191 0.5000000 0.0000000), wk = 0.0031056 k( 49) = ( 0.0595238 0.5000000 0.0000000), wk = 0.0031056 k( 50) = ( 0.0714286 0.5000000 0.0000000), wk = 0.0031056 k( 51) = ( 0.0833333 0.5000000 0.0000000), wk = 0.0031056 k( 52) = ( 0.0952381 0.5000000 0.0000000), wk = 0.0031056 k( 53) = ( 0.1071429 0.5000000 0.0000000), wk = 0.0031056 k( 54) = ( 0.1190476 0.5000000 0.0000000), wk = 0.0031056 k( 55) = ( 0.1309524 0.5000000 0.0000000), wk = 0.0031056 k( 56) = ( 0.1428571 0.5000000 0.0000000), wk = 0.0031056 k( 57) = ( 0.1547619 0.5000000 0.0000000), wk = 0.0031056 k( 58) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0031056 k( 59) = ( 0.1785714 0.5000000 0.0000000), wk = 0.0031056 k( 60) = ( 0.1904762 0.5000000 0.0000000), wk = 0.0031056 k( 61) = ( 0.2023810 0.5000000 0.0000000), wk = 0.0031056 k( 62) = ( 0.2142857 0.5000000 0.0000000), wk = 0.0031056 k( 63) = ( 0.2261905 0.5000000 0.0000000), wk = 0.0031056 k( 64) = ( 0.2380952 0.5000000 0.0000000), wk = 0.0031056 k( 65) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0031056 k( 66) = ( 0.2619048 0.5000000 0.0000000), wk = 0.0031056 k( 67) = ( 0.2738095 0.5000000 0.0000000), wk = 0.0031056 k( 68) = ( 0.2857143 0.5000000 0.0000000), wk = 0.0031056 k( 69) = ( 0.2976190 0.5000000 0.0000000), wk = 0.0031056 k( 70) = ( 0.3095238 0.5000000 0.0000000), wk = 0.0031056 k( 71) = ( 0.3214286 0.5000000 -0.0000000), wk = 0.0031056 k( 72) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0031056 k( 73) = ( 0.3452381 0.5000000 0.0000000), wk = 0.0031056 k( 74) = ( 0.3571429 0.5000000 0.0000000), wk = 0.0031056 k( 75) = ( 0.3690476 0.5000000 0.0000000), wk = 0.0031056 k( 76) = ( 0.3809524 0.5000000 0.0000000), wk = 0.0031056 k( 77) = ( 0.3928571 0.5000000 -0.0000000), wk = 0.0031056 k( 78) = ( 0.4047619 0.5000000 0.0000000), wk = 0.0031056 k( 79) = ( 0.4166667 0.5000000 0.0000000), wk = 0.0031056 k( 80) = ( 0.4285714 0.5000000 0.0000000), wk = 0.0031056 k( 81) = ( 0.4404762 0.5000000 0.0000000), wk = 0.0031056 k( 82) = ( 0.4523810 0.5000000 0.0000000), wk = 0.0031056 k( 83) = ( 0.4642857 0.5000000 0.0000000), wk = 0.0031056 k( 84) = ( 0.4761905 0.5000000 0.0000000), wk = 0.0031056 k( 85) = ( 0.4880952 0.5000000 0.0000000), wk = 0.0031056 k( 86) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 87) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 88) = ( 0.4915254 0.4915254 0.0000000), wk = 0.0031056 k( 89) = ( 0.4830508 0.4830508 0.0000000), wk = 0.0031056 k( 90) = ( 0.4745763 0.4745763 0.0000000), wk = 0.0031056 k( 91) = ( 0.4661017 0.4661017 0.0000000), wk = 0.0031056 k( 92) = ( 0.4576271 0.4576271 0.0000000), wk = 0.0031056 k( 93) = ( 0.4491525 0.4491525 0.0000000), wk = 0.0031056 k( 94) = ( 0.4406780 0.4406780 0.0000000), wk = 0.0031056 k( 95) = ( 0.4322034 0.4322034 0.0000000), wk = 0.0031056 k( 96) = ( 0.4237288 0.4237288 0.0000000), wk = 0.0031056 k( 97) = ( 0.4152542 0.4152542 0.0000000), wk = 0.0031056 k( 98) = ( 0.4067797 0.4067797 0.0000000), wk = 0.0031056 k( 99) = ( 0.3983051 0.3983051 0.0000000), wk = 0.0031056 k( 100) = ( 0.3898305 0.3898305 0.0000000), wk = 0.0031056 k( 101) = ( 0.3813559 0.3813559 0.0000000), wk = 0.0031056 k( 102) = ( 0.3728814 0.3728814 0.0000000), wk = 0.0031056 k( 103) = ( 0.3644068 0.3644068 0.0000000), wk = 0.0031056 k( 104) = ( 0.3559322 0.3559322 0.0000000), wk = 0.0031056 k( 105) = ( 0.3474576 0.3474576 0.0000000), wk = 0.0031056 k( 106) = ( 0.3389831 0.3389831 0.0000000), wk = 0.0031056 k( 107) = ( 0.3305085 0.3305085 0.0000000), wk = 0.0031056 k( 108) = ( 0.3220339 0.3220339 0.0000000), wk = 0.0031056 k( 109) = ( 0.3135593 0.3135593 0.0000000), wk = 0.0031056 k( 110) = ( 0.3050848 0.3050848 0.0000000), wk = 0.0031056 k( 111) = ( 0.2966102 0.2966102 0.0000000), wk = 0.0031056 k( 112) = ( 0.2881356 0.2881356 0.0000000), wk = 0.0031056 k( 113) = ( 0.2796610 0.2796610 0.0000000), wk = 0.0031056 k( 114) = ( 0.2711864 0.2711864 0.0000000), wk = 0.0031056 k( 115) = ( 0.2627119 0.2627119 0.0000000), wk = 0.0031056 k( 116) = ( 0.2542373 0.2542373 0.0000000), wk = 0.0031056 k( 117) = ( 0.2457627 0.2457627 0.0000000), wk = 0.0031056 k( 118) = ( 0.2372881 0.2372881 0.0000000), wk = 0.0031056 k( 119) = ( 0.2288136 0.2288136 0.0000000), wk = 0.0031056 k( 120) = ( 0.2203390 0.2203390 0.0000000), wk = 0.0031056 k( 121) = ( 0.2118644 0.2118644 0.0000000), wk = 0.0031056 k( 122) = ( 0.2033898 0.2033898 0.0000000), wk = 0.0031056 k( 123) = ( 0.1949153 0.1949153 0.0000000), wk = 0.0031056 k( 124) = ( 0.1864407 0.1864407 0.0000000), wk = 0.0031056 k( 125) = ( 0.1779661 0.1779661 0.0000000), wk = 0.0031056 k( 126) = ( 0.1694915 0.1694915 0.0000000), wk = 0.0031056 k( 127) = ( 0.1610169 0.1610169 0.0000000), wk = 0.0031056 k( 128) = ( 0.1525424 0.1525424 0.0000000), wk = 0.0031056 k( 129) = ( 0.1440678 0.1440678 0.0000000), wk = 0.0031056 k( 130) = ( 0.1355932 0.1355932 0.0000000), wk = 0.0031056 k( 131) = ( 0.1271186 0.1271186 0.0000000), wk = 0.0031056 k( 132) = ( 0.1186441 0.1186441 0.0000000), wk = 0.0031056 k( 133) = ( 0.1101695 0.1101695 0.0000000), wk = 0.0031056 k( 134) = ( 0.1016949 0.1016949 0.0000000), wk = 0.0031056 k( 135) = ( 0.0932203 0.0932203 0.0000000), wk = 0.0031056 k( 136) = ( 0.0847458 0.0847458 0.0000000), wk = 0.0031056 k( 137) = ( 0.0762712 0.0762712 0.0000000), wk = 0.0031056 k( 138) = ( 0.0677966 0.0677966 0.0000000), wk = 0.0031056 k( 139) = ( 0.0593220 0.0593220 0.0000000), wk = 0.0031056 k( 140) = ( 0.0508475 0.0508475 0.0000000), wk = 0.0031056 k( 141) = ( 0.0423729 0.0423729 0.0000000), wk = 0.0031056 k( 142) = ( 0.0338983 0.0338983 0.0000000), wk = 0.0031056 k( 143) = ( 0.0254237 0.0254237 0.0000000), wk = 0.0031056 k( 144) = ( 0.0169491 0.0169491 0.0000000), wk = 0.0031056 k( 145) = ( 0.0084746 0.0084746 0.0000000), wk = 0.0031056 k( 146) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 147) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031056 k( 148) = ( 0.0069444 0.0069444 0.0069444), wk = 0.0031056 k( 149) = ( 0.0138889 0.0138889 0.0138889), wk = 0.0031056 k( 150) = ( 0.0208333 0.0208333 0.0208333), wk = 0.0031056 k( 151) = ( 0.0277778 0.0277778 0.0277778), wk = 0.0031056 k( 152) = ( 0.0347222 0.0347222 0.0347222), wk = 0.0031056 k( 153) = ( 0.0416667 0.0416667 0.0416667), wk = 0.0031056 k( 154) = ( 0.0486111 0.0486111 0.0486111), wk = 0.0031056 k( 155) = ( 0.0555556 0.0555556 0.0555556), wk = 0.0031056 k( 156) = ( 0.0625000 0.0625000 0.0625000), wk = 0.0031056 k( 157) = ( 0.0694444 0.0694444 0.0694444), wk = 0.0031056 k( 158) = ( 0.0763889 0.0763889 0.0763889), wk = 0.0031056 k( 159) = ( 0.0833333 0.0833333 0.0833333), wk = 0.0031056 k( 160) = ( 0.0902778 0.0902778 0.0902778), wk = 0.0031056 k( 161) = ( 0.0972222 0.0972222 0.0972222), wk = 0.0031056 k( 162) = ( 0.1041667 0.1041667 0.1041667), wk = 0.0031056 k( 163) = ( 0.1111111 0.1111111 0.1111111), wk = 0.0031056 k( 164) = ( 0.1180556 0.1180556 0.1180556), wk = 0.0031056 k( 165) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0031056 k( 166) = ( 0.1319444 0.1319444 0.1319444), wk = 0.0031056 k( 167) = ( 0.1388889 0.1388889 0.1388889), wk = 0.0031056 k( 168) = ( 0.1458333 0.1458333 0.1458333), wk = 0.0031056 k( 169) = ( 0.1527778 0.1527778 0.1527778), wk = 0.0031056 k( 170) = ( 0.1597222 0.1597222 0.1597222), wk = 0.0031056 k( 171) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0031056 k( 172) = ( 0.1736111 0.1736111 0.1736111), wk = 0.0031056 k( 173) = ( 0.1805556 0.1805556 0.1805556), wk = 0.0031056 k( 174) = ( 0.1875000 0.1875000 0.1875000), wk = 0.0031056 k( 175) = ( 0.1944444 0.1944444 0.1944444), wk = 0.0031056 k( 176) = ( 0.2013889 0.2013889 0.2013889), wk = 0.0031056 k( 177) = ( 0.2083333 0.2083333 0.2083333), wk = 0.0031056 k( 178) = ( 0.2152778 0.2152778 0.2152778), wk = 0.0031056 k( 179) = ( 0.2222222 0.2222222 0.2222222), wk = 0.0031056 k( 180) = ( 0.2291667 0.2291667 0.2291667), wk = 0.0031056 k( 181) = ( 0.2361111 0.2361111 0.2361111), wk = 0.0031056 k( 182) = ( 0.2430556 0.2430556 0.2430556), wk = 0.0031056 k( 183) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0031056 k( 184) = ( 0.2569444 0.2569444 0.2569444), wk = 0.0031056 k( 185) = ( 0.2638889 0.2638889 0.2638889), wk = 0.0031056 k( 186) = ( 0.2708333 0.2708333 0.2708333), wk = 0.0031056 k( 187) = ( 0.2777778 0.2777778 0.2777778), wk = 0.0031056 k( 188) = ( 0.2847222 0.2847222 0.2847222), wk = 0.0031056 k( 189) = ( 0.2916667 0.2916667 0.2916667), wk = 0.0031056 k( 190) = ( 0.2986111 0.2986111 0.2986111), wk = 0.0031056 k( 191) = ( 0.3055556 0.3055556 0.3055556), wk = 0.0031056 k( 192) = ( 0.3125000 0.3125000 0.3125000), wk = 0.0031056 k( 193) = ( 0.3194444 0.3194444 0.3194444), wk = 0.0031056 k( 194) = ( 0.3263889 0.3263889 0.3263889), wk = 0.0031056 k( 195) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0031056 k( 196) = ( 0.3402778 0.3402778 0.3402778), wk = 0.0031056 k( 197) = ( 0.3472222 0.3472222 0.3472222), wk = 0.0031056 k( 198) = ( 0.3541667 0.3541667 0.3541667), wk = 0.0031056 k( 199) = ( 0.3611111 0.3611111 0.3611111), wk = 0.0031056 k( 200) = ( 0.3680556 0.3680556 0.3680556), wk = 0.0031056 k( 201) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0031056 k( 202) = ( 0.3819444 0.3819444 0.3819444), wk = 0.0031056 k( 203) = ( 0.3888889 0.3888889 0.3888889), wk = 0.0031056 k( 204) = ( 0.3958333 0.3958333 0.3958333), wk = 0.0031056 k( 205) = ( 0.4027778 0.4027778 0.4027778), wk = 0.0031056 k( 206) = ( 0.4097222 0.4097222 0.4097222), wk = 0.0031056 k( 207) = ( 0.4166667 0.4166667 0.4166667), wk = 0.0031056 k( 208) = ( 0.4236111 0.4236111 0.4236111), wk = 0.0031056 k( 209) = ( 0.4305556 0.4305556 0.4305556), wk = 0.0031056 k( 210) = ( 0.4375000 0.4375000 0.4375000), wk = 0.0031056 k( 211) = ( 0.4444444 0.4444444 0.4444444), wk = 0.0031056 k( 212) = ( 0.4513889 0.4513889 0.4513889), wk = 0.0031056 k( 213) = ( 0.4583333 0.4583333 0.4583333), wk = 0.0031056 k( 214) = ( 0.4652778 0.4652778 0.4652778), wk = 0.0031056 k( 215) = ( 0.4722222 0.4722222 0.4722222), wk = 0.0031056 k( 216) = ( 0.4791667 0.4791667 0.4791667), wk = 0.0031056 k( 217) = ( 0.4861111 0.4861111 0.4861111), wk = 0.0031056 k( 218) = ( 0.4930556 0.4930556 0.4930556), wk = 0.0031056 k( 219) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 220) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 k( 221) = ( 0.4915254 0.5000000 0.4915254), wk = 0.0031056 k( 222) = ( 0.4830508 0.5000000 0.4830508), wk = 0.0031056 k( 223) = ( 0.4745763 0.5000000 0.4745763), wk = 0.0031056 k( 224) = ( 0.4661017 0.5000000 0.4661017), wk = 0.0031056 k( 225) = ( 0.4576271 0.5000000 0.4576271), wk = 0.0031056 k( 226) = ( 0.4491525 0.5000000 0.4491525), wk = 0.0031056 k( 227) = ( 0.4406780 0.5000000 0.4406780), wk = 0.0031056 k( 228) = ( 0.4322034 0.5000000 0.4322034), wk = 0.0031056 k( 229) = ( 0.4237288 0.5000000 0.4237288), wk = 0.0031056 k( 230) = ( 0.4152542 0.5000000 0.4152542), wk = 0.0031056 k( 231) = ( 0.4067797 0.5000000 0.4067797), wk = 0.0031056 k( 232) = ( 0.3983051 0.5000000 0.3983051), wk = 0.0031056 k( 233) = ( 0.3898305 0.5000000 0.3898305), wk = 0.0031056 k( 234) = ( 0.3813559 0.5000000 0.3813559), wk = 0.0031056 k( 235) = ( 0.3728814 0.5000000 0.3728814), wk = 0.0031056 k( 236) = ( 0.3644068 0.5000000 0.3644068), wk = 0.0031056 k( 237) = ( 0.3559322 0.5000000 0.3559322), wk = 0.0031056 k( 238) = ( 0.3474576 0.5000000 0.3474576), wk = 0.0031056 k( 239) = ( 0.3389831 0.5000000 0.3389831), wk = 0.0031056 k( 240) = ( 0.3305085 0.5000000 0.3305085), wk = 0.0031056 k( 241) = ( 0.3220339 0.5000000 0.3220339), wk = 0.0031056 k( 242) = ( 0.3135593 0.5000000 0.3135593), wk = 0.0031056 k( 243) = ( 0.3050848 0.5000000 0.3050848), wk = 0.0031056 k( 244) = ( 0.2966102 0.5000000 0.2966102), wk = 0.0031056 k( 245) = ( 0.2881356 0.5000000 0.2881356), wk = 0.0031056 k( 246) = ( 0.2796610 0.5000000 0.2796610), wk = 0.0031056 k( 247) = ( 0.2711864 0.5000000 0.2711864), wk = 0.0031056 k( 248) = ( 0.2627119 0.5000000 0.2627119), wk = 0.0031056 k( 249) = ( 0.2542373 0.5000000 0.2542373), wk = 0.0031056 k( 250) = ( 0.2457627 0.5000000 0.2457627), wk = 0.0031056 k( 251) = ( 0.2372881 0.5000000 0.2372881), wk = 0.0031056 k( 252) = ( 0.2288136 0.5000000 0.2288136), wk = 0.0031056 k( 253) = ( 0.2203390 0.5000000 0.2203390), wk = 0.0031056 k( 254) = ( 0.2118644 0.5000000 0.2118644), wk = 0.0031056 k( 255) = ( 0.2033898 0.5000000 0.2033898), wk = 0.0031056 k( 256) = ( 0.1949153 0.5000000 0.1949153), wk = 0.0031056 k( 257) = ( 0.1864407 0.5000000 0.1864407), wk = 0.0031056 k( 258) = ( 0.1779661 0.5000000 0.1779661), wk = 0.0031056 k( 259) = ( 0.1694915 0.5000000 0.1694915), wk = 0.0031056 k( 260) = ( 0.1610169 0.5000000 0.1610169), wk = 0.0031056 k( 261) = ( 0.1525424 0.5000000 0.1525424), wk = 0.0031056 k( 262) = ( 0.1440678 0.5000000 0.1440678), wk = 0.0031056 k( 263) = ( 0.1355932 0.5000000 0.1355932), wk = 0.0031056 k( 264) = ( 0.1271186 0.5000000 0.1271186), wk = 0.0031056 k( 265) = ( 0.1186441 0.5000000 0.1186441), wk = 0.0031056 k( 266) = ( 0.1101695 0.5000000 0.1101695), wk = 0.0031056 k( 267) = ( 0.1016949 0.5000000 0.1016949), wk = 0.0031056 k( 268) = ( 0.0932203 0.5000000 0.0932203), wk = 0.0031056 k( 269) = ( 0.0847458 0.5000000 0.0847458), wk = 0.0031056 k( 270) = ( 0.0762712 0.5000000 0.0762712), wk = 0.0031056 k( 271) = ( 0.0677966 0.5000000 0.0677966), wk = 0.0031056 k( 272) = ( 0.0593220 0.5000000 0.0593220), wk = 0.0031056 k( 273) = ( 0.0508475 0.5000000 0.0508475), wk = 0.0031056 k( 274) = ( 0.0423729 0.5000000 0.0423729), wk = 0.0031056 k( 275) = ( 0.0338983 0.5000000 0.0338983), wk = 0.0031056 k( 276) = ( 0.0254237 0.5000000 0.0254237), wk = 0.0031056 k( 277) = ( 0.0169491 0.5000000 0.0169491), wk = 0.0031056 k( 278) = ( 0.0084746 0.5000000 0.0084746), wk = 0.0031056 k( 279) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031056 k( 280) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031056 k( 281) = ( 0.5000000 0.5000000 0.0119048), wk = 0.0031056 k( 282) = ( 0.5000000 0.5000000 0.0238095), wk = 0.0031056 k( 283) = ( 0.5000000 0.5000000 0.0357143), wk = 0.0031056 k( 284) = ( 0.5000000 0.5000000 0.0476191), wk = 0.0031056 k( 285) = ( 0.5000000 0.5000000 0.0595238), wk = 0.0031056 k( 286) = ( 0.5000000 0.5000000 0.0714286), wk = 0.0031056 k( 287) = ( 0.5000000 0.5000000 0.0833333), wk = 0.0031056 k( 288) = ( 0.5000000 0.5000000 0.0952381), wk = 0.0031056 k( 289) = ( 0.5000000 0.5000000 0.1071429), wk = 0.0031056 k( 290) = ( 0.5000000 0.5000000 0.1190476), wk = 0.0031056 k( 291) = ( 0.5000000 0.5000000 0.1309524), wk = 0.0031056 k( 292) = ( 0.5000000 0.5000000 0.1428571), wk = 0.0031056 k( 293) = ( 0.5000000 0.5000000 0.1547619), wk = 0.0031056 k( 294) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0031056 k( 295) = ( 0.5000000 0.5000000 0.1785714), wk = 0.0031056 k( 296) = ( 0.5000000 0.5000000 0.1904762), wk = 0.0031056 k( 297) = ( 0.5000000 0.5000000 0.2023810), wk = 0.0031056 k( 298) = ( 0.5000000 0.5000000 0.2142857), wk = 0.0031056 k( 299) = ( 0.5000000 0.5000000 0.2261905), wk = 0.0031056 k( 300) = ( 0.5000000 0.5000000 0.2380952), wk = 0.0031056 k( 301) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0031056 k( 302) = ( 0.5000000 0.5000000 0.2619048), wk = 0.0031056 k( 303) = ( 0.5000000 0.5000000 0.2738095), wk = 0.0031056 k( 304) = ( 0.5000000 0.5000000 0.2857143), wk = 0.0031056 k( 305) = ( 0.5000000 0.5000000 0.2976190), wk = 0.0031056 k( 306) = ( 0.5000000 0.5000000 0.3095238), wk = 0.0031056 k( 307) = ( 0.5000000 0.5000000 0.3214286), wk = 0.0031056 k( 308) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0031056 k( 309) = ( 0.5000000 0.5000000 0.3452381), wk = 0.0031056 k( 310) = ( 0.5000000 0.5000000 0.3571429), wk = 0.0031056 k( 311) = ( 0.5000000 0.5000000 0.3690476), wk = 0.0031056 k( 312) = ( 0.5000000 0.5000000 0.3809524), wk = 0.0031056 k( 313) = ( 0.5000000 0.5000000 0.3928571), wk = 0.0031056 k( 314) = ( 0.5000000 0.5000000 0.4047619), wk = 0.0031056 k( 315) = ( 0.5000000 0.5000000 0.4166667), wk = 0.0031056 k( 316) = ( 0.5000000 0.5000000 0.4285714), wk = 0.0031056 k( 317) = ( 0.5000000 0.5000000 0.4404762), wk = 0.0031056 k( 318) = ( 0.5000000 0.5000000 0.4523810), wk = 0.0031056 k( 319) = ( 0.5000000 0.5000000 0.4642857), wk = 0.0031056 k( 320) = ( 0.5000000 0.5000000 0.4761905), wk = 0.0031056 k( 321) = ( 0.5000000 0.5000000 0.4880952), wk = 0.0031056 k( 322) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031056 Dense grid: 36377 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 35585 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 248, 48) NL pseudopotentials 0.21 Mb ( 124, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1011) G-vector shells 0.00 Mb ( 254) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 248, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 110, 2, 48) Check: negative/imaginary core charge= -0.000005 0.000000 The potential is recalculated from file : ./CaTiO3.save/charge-density.dat Starting wfc are 40 randomized atomic wfcs + 8 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.3 secs Computing kpt #: 2 total cpu time spent up to now is 4.1 secs Computing kpt #: 3 total cpu time spent up to now is 4.9 secs Computing kpt #: 4 total cpu time spent up to now is 5.8 secs Computing kpt #: 5 total cpu time spent up to now is 6.6 secs Computing kpt #: 6 total cpu time spent up to now is 7.6 secs Computing kpt #: 7 total cpu time spent up to now is 8.4 secs Computing kpt #: 8 total cpu time spent up to now is 9.3 secs Computing kpt #: 9 total cpu time spent up to now is 10.2 secs Computing kpt #: 10 total cpu time spent up to now is 11.1 secs Computing kpt #: 11 total cpu time spent up to now is 12.1 secs Computing kpt #: 12 total cpu time spent up to now is 13.0 secs Computing kpt #: 13 total cpu time spent up to now is 14.5 secs Computing kpt #: 14 total cpu time spent up to now is 15.5 secs Computing kpt #: 15 total cpu time spent up to now is 17.0 secs Computing kpt #: 16 total cpu time spent up to now is 18.1 secs Computing kpt #: 17 total cpu time spent up to now is 19.1 secs Computing kpt #: 18 total cpu time spent up to now is 20.3 secs Computing kpt #: 19 total cpu time spent up to now is 21.2 secs Computing kpt #: 20 total cpu time spent up to now is 22.2 secs Computing kpt #: 21 total cpu time spent up to now is 23.2 secs Computing kpt #: 22 total cpu time spent up to now is 24.2 secs Computing kpt #: 23 total cpu time spent up to now is 25.1 secs Computing kpt #: 24 total cpu time spent up to now is 26.0 secs Computing kpt #: 25 total cpu time spent up to now is 27.0 secs Computing kpt #: 26 total cpu time spent up to now is 27.9 secs Computing kpt #: 27 total cpu time spent up to now is 28.7 secs Computing kpt #: 28 total cpu time spent up to now is 29.6 secs Computing kpt #: 29 total cpu time spent up to now is 30.4 secs Computing kpt #: 30 total cpu time spent up to now is 31.3 secs Computing kpt #: 31 total cpu time spent up to now is 32.2 secs Computing kpt #: 32 total cpu time spent up to now is 33.0 secs Computing kpt #: 33 total cpu time spent up to now is 33.8 secs Computing kpt #: 34 total cpu time spent up to now is 34.6 secs Computing kpt #: 35 total cpu time spent up to now is 35.5 secs Computing kpt #: 36 total cpu time spent up to now is 36.3 secs Computing kpt #: 37 total cpu time spent up to now is 37.0 secs Computing kpt #: 38 total cpu time spent up to now is 37.8 secs Computing kpt #: 39 total cpu time spent up to now is 38.6 secs Computing kpt #: 40 total cpu time spent up to now is 39.4 secs Computing kpt #: 41 total cpu time spent up to now is 40.2 secs Computing kpt #: 42 total cpu time spent up to now is 41.0 secs Computing kpt #: 43 total cpu time spent up to now is 41.8 secs Computing kpt #: 44 total cpu time spent up to now is 42.6 secs Computing kpt #: 45 total cpu time spent up to now is 43.3 secs Computing kpt #: 46 total cpu time spent up to now is 44.1 secs Computing kpt #: 47 total cpu time spent up to now is 44.9 secs Computing kpt #: 48 total cpu time spent up to now is 45.7 secs Computing kpt #: 49 total cpu time spent up to now is 46.5 secs Computing kpt #: 50 total cpu time spent up to now is 47.3 secs Computing kpt #: 51 total cpu time spent up to now is 48.1 secs Computing kpt #: 52 total cpu time spent up to now is 48.9 secs Computing kpt #: 53 total cpu time spent up to now is 49.7 secs Computing kpt #: 54 total cpu time spent up to now is 50.6 secs Computing kpt #: 55 total cpu time spent up to now is 51.4 secs Computing kpt #: 56 total cpu time spent up to now is 52.2 secs Computing kpt #: 57 total cpu time spent up to now is 53.0 secs Computing kpt #: 58 total cpu time spent up to now is 53.8 secs Computing kpt #: 59 total cpu time spent up to now is 54.7 secs Computing kpt #: 60 total cpu time spent up to now is 55.5 secs Computing kpt #: 61 total cpu time spent up to now is 56.4 secs Computing kpt #: 62 total cpu time spent up to now is 57.3 secs Computing kpt #: 63 total cpu time spent up to now is 58.1 secs Computing kpt #: 64 total cpu time spent up to now is 59.0 secs Computing kpt #: 65 total cpu time spent up to now is 59.9 secs Computing kpt #: 66 total cpu time spent up to now is 60.8 secs Computing kpt #: 67 total cpu time spent up to now is 65.2 secs Computing kpt #: 68 total cpu time spent up to now is 66.1 secs Computing kpt #: 69 total cpu time spent up to now is 67.0 secs Computing kpt #: 70 total cpu time spent up to now is 68.0 secs Computing kpt #: 71 total cpu time spent up to now is 68.8 secs Computing kpt #: 72 total cpu time spent up to now is 69.6 secs Computing kpt #: 73 total cpu time spent up to now is 70.6 secs Computing kpt #: 74 total cpu time spent up to now is 71.4 secs Computing kpt #: 75 total cpu time spent up to now is 72.4 secs Computing kpt #: 76 total cpu time spent up to now is 73.3 secs Computing kpt #: 77 total cpu time spent up to now is 74.2 secs Computing kpt #: 78 total cpu time spent up to now is 75.2 secs Computing kpt #: 79 total cpu time spent up to now is 76.0 secs Computing kpt #: 80 total cpu time spent up to now is 77.0 secs Computing kpt #: 81 total cpu time spent up to now is 77.9 secs Computing kpt #: 82 total cpu time spent up to now is 78.8 secs Computing kpt #: 83 total cpu time spent up to now is 79.7 secs Computing kpt #: 84 total cpu time spent up to now is 80.6 secs Computing kpt #: 85 total cpu time spent up to now is 81.4 secs Computing kpt #: 86 total cpu time spent up to now is 82.2 secs Computing kpt #: 87 total cpu time spent up to now is 83.0 secs Computing kpt #: 88 total cpu time spent up to now is 83.9 secs Computing kpt #: 89 total cpu time spent up to now is 84.8 secs Computing kpt #: 90 total cpu time spent up to now is 85.7 secs Computing kpt #: 91 total cpu time spent up to now is 86.6 secs Computing kpt #: 92 total cpu time spent up to now is 87.5 secs Computing kpt #: 93 total cpu time spent up to now is 88.4 secs Computing kpt #: 94 total cpu time spent up to now is 89.5 secs Computing kpt #: 95 total cpu time spent up to now is 90.6 secs Computing kpt #: 96 total cpu time spent up to now is 91.5 secs Computing kpt #: 97 total cpu time spent up to now is 92.4 secs Computing kpt #: 98 total cpu time spent up to now is 93.2 secs Computing kpt #: 99 total cpu time spent up to now is 94.1 secs Computing kpt #: 100 total cpu time spent up to now is 95.0 secs Computing kpt #: 101 total cpu time spent up to now is 95.8 secs Computing kpt #: 102 total cpu time spent up to now is 96.7 secs Computing kpt #: 103 total cpu time spent up to now is 97.6 secs Computing kpt #: 104 total cpu time spent up to now is 98.5 secs Computing kpt #: 105 total cpu time spent up to now is 99.3 secs Computing kpt #: 106 total cpu time spent up to now is 100.3 secs Computing kpt #: 107 total cpu time spent up to now is 101.2 secs Computing kpt #: 108 total cpu time spent up to now is 102.1 secs Computing kpt #: 109 total cpu time spent up to now is 103.0 secs Computing kpt #: 110 total cpu time spent up to now is 103.9 secs Computing kpt #: 111 total cpu time spent up to now is 104.9 secs Computing kpt #: 112 total cpu time spent up to now is 105.8 secs Computing kpt #: 113 total cpu time spent up to now is 106.7 secs Computing kpt #: 114 total cpu time spent up to now is 107.6 secs Computing kpt #: 115 total cpu time spent up to now is 108.6 secs Computing kpt #: 116 total cpu time spent up to now is 109.5 secs Computing kpt #: 117 total cpu time spent up to now is 110.5 secs Computing kpt #: 118 total cpu time spent up to now is 111.6 secs Computing kpt #: 119 total cpu time spent up to now is 112.7 secs Computing kpt #: 120 total cpu time spent up to now is 113.9 secs Computing kpt #: 121 total cpu time spent up to now is 115.0 secs Computing kpt #: 122 total cpu time spent up to now is 116.6 secs Computing kpt #: 123 total cpu time spent up to now is 117.9 secs Computing kpt #: 124 total cpu time spent up to now is 118.9 secs Computing kpt #: 125 total cpu time spent up to now is 119.7 secs Computing kpt #: 126 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 121.3 secs Computing kpt #: 127 total cpu time spent up to now is 122.5 secs Computing kpt #: 128 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 124.1 secs Computing kpt #: 129 total cpu time spent up to now is 125.1 secs Computing kpt #: 130 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 126.8 secs Computing kpt #: 131 total cpu time spent up to now is 128.1 secs Computing kpt #: 132 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 129.6 secs Computing kpt #: 133 total cpu time spent up to now is 130.8 secs Computing kpt #: 134 total cpu time spent up to now is 132.3 secs Computing kpt #: 135 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 133.9 secs Computing kpt #: 136 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 135.4 secs Computing kpt #: 137 total cpu time spent up to now is 136.4 secs Computing kpt #: 138 total cpu time spent up to now is 137.6 secs Computing kpt #: 139 total cpu time spent up to now is 138.6 secs Computing kpt #: 140 total cpu time spent up to now is 139.6 secs Computing kpt #: 141 total cpu time spent up to now is 140.6 secs Computing kpt #: 142 total cpu time spent up to now is 141.5 secs Computing kpt #: 143 total cpu time spent up to now is 142.4 secs Computing kpt #: 144 total cpu time spent up to now is 143.3 secs Computing kpt #: 145 total cpu time spent up to now is 144.2 secs Computing kpt #: 146 total cpu time spent up to now is 145.0 secs Computing kpt #: 147 total cpu time spent up to now is 145.8 secs Computing kpt #: 148 total cpu time spent up to now is 146.6 secs Computing kpt #: 149 total cpu time spent up to now is 147.3 secs Computing kpt #: 150 total cpu time spent up to now is 148.1 secs Computing kpt #: 151 total cpu time spent up to now is 149.0 secs Computing kpt #: 152 total cpu time spent up to now is 149.8 secs Computing kpt #: 153 total cpu time spent up to now is 150.7 secs Computing kpt #: 154 total cpu time spent up to now is 151.5 secs Computing kpt #: 155 total cpu time spent up to now is 152.4 secs Computing kpt #: 156 total cpu time spent up to now is 153.3 secs Computing kpt #: 157 total cpu time spent up to now is 154.3 secs Computing kpt #: 158 total cpu time spent up to now is 155.2 secs Computing kpt #: 159 total cpu time spent up to now is 156.1 secs Computing kpt #: 160 total cpu time spent up to now is 157.1 secs Computing kpt #: 161 total cpu time spent up to now is 158.0 secs Computing kpt #: 162 total cpu time spent up to now is 158.9 secs Computing kpt #: 163 total cpu time spent up to now is 159.8 secs Computing kpt #: 164 total cpu time spent up to now is 160.7 secs Computing kpt #: 165 total cpu time spent up to now is 161.7 secs Computing kpt #: 166 total cpu time spent up to now is 162.6 secs Computing kpt #: 167 total cpu time spent up to now is 163.5 secs Computing kpt #: 168 total cpu time spent up to now is 164.4 secs Computing kpt #: 169 total cpu time spent up to now is 165.4 secs Computing kpt #: 170 total cpu time spent up to now is 166.5 secs Computing kpt #: 171 total cpu time spent up to now is 167.5 secs Computing kpt #: 172 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 168.9 secs Computing kpt #: 173 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 170.6 secs Computing kpt #: 174 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 172.1 secs Computing kpt #: 175 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 173.6 secs Computing kpt #: 176 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 175.1 secs Computing kpt #: 177 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 176.7 secs Computing kpt #: 178 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 178.2 secs Computing kpt #: 179 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 179.8 secs Computing kpt #: 180 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 181.3 secs Computing kpt #: 181 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 182.9 secs Computing kpt #: 182 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 184.5 secs Computing kpt #: 183 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 186.1 secs Computing kpt #: 184 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 187.7 secs Computing kpt #: 185 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 189.2 secs Computing kpt #: 186 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 190.8 secs Computing kpt #: 187 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 192.4 secs Computing kpt #: 188 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 193.9 secs Computing kpt #: 189 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 195.5 secs Computing kpt #: 190 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 197.0 secs Computing kpt #: 191 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 198.6 secs Computing kpt #: 192 total cpu time spent up to now is 200.0 secs Computing kpt #: 193 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 201.5 secs Computing kpt #: 194 total cpu time spent up to now is 202.9 secs Computing kpt #: 195 total cpu time spent up to now is 204.1 secs Computing kpt #: 196 total cpu time spent up to now is 205.6 secs Computing kpt #: 197 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 207.1 secs Computing kpt #: 198 total cpu time spent up to now is 208.6 secs Computing kpt #: 199 total cpu time spent up to now is 209.8 secs Computing kpt #: 200 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 211.4 secs Computing kpt #: 201 total cpu time spent up to now is 212.9 secs Computing kpt #: 202 total cpu time spent up to now is 214.2 secs Computing kpt #: 203 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 215.7 secs Computing kpt #: 204 total cpu time spent up to now is 216.8 secs Computing kpt #: 205 total cpu time spent up to now is 218.0 secs Computing kpt #: 206 total cpu time spent up to now is 219.0 secs Computing kpt #: 207 total cpu time spent up to now is 220.5 secs Computing kpt #: 208 total cpu time spent up to now is 221.5 secs Computing kpt #: 209 total cpu time spent up to now is 222.5 secs Computing kpt #: 210 total cpu time spent up to now is 223.4 secs Computing kpt #: 211 total cpu time spent up to now is 224.4 secs Computing kpt #: 212 total cpu time spent up to now is 225.3 secs Computing kpt #: 213 total cpu time spent up to now is 226.3 secs Computing kpt #: 214 total cpu time spent up to now is 227.2 secs Computing kpt #: 215 total cpu time spent up to now is 228.2 secs Computing kpt #: 216 total cpu time spent up to now is 229.1 secs Computing kpt #: 217 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 230.6 secs Computing kpt #: 218 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 232.0 secs Computing kpt #: 219 total cpu time spent up to now is 232.9 secs Computing kpt #: 220 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 234.4 secs Computing kpt #: 221 total cpu time spent up to now is 235.3 secs Computing kpt #: 222 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 236.8 secs Computing kpt #: 223 total cpu time spent up to now is 237.8 secs Computing kpt #: 224 total cpu time spent up to now is 238.7 secs Computing kpt #: 225 total cpu time spent up to now is 239.7 secs Computing kpt #: 226 total cpu time spent up to now is 240.7 secs Computing kpt #: 227 total cpu time spent up to now is 241.6 secs Computing kpt #: 228 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 243.2 secs Computing kpt #: 229 total cpu time spent up to now is 244.1 secs Computing kpt #: 230 total cpu time spent up to now is 245.7 secs Computing kpt #: 231 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 247.3 secs Computing kpt #: 232 total cpu time spent up to now is 248.2 secs Computing kpt #: 233 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 249.8 secs Computing kpt #: 234 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 251.4 secs Computing kpt #: 235 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 253.1 secs Computing kpt #: 236 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 254.6 secs Computing kpt #: 237 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 256.2 secs Computing kpt #: 238 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 257.8 secs Computing kpt #: 239 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 259.4 secs Computing kpt #: 240 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 260.9 secs Computing kpt #: 241 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 262.5 secs Computing kpt #: 242 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 264.1 secs Computing kpt #: 243 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 265.7 secs Computing kpt #: 244 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 267.3 secs Computing kpt #: 245 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 268.9 secs Computing kpt #: 246 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 270.5 secs Computing kpt #: 247 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 272.0 secs Computing kpt #: 248 total cpu time spent up to now is 273.4 secs Computing kpt #: 249 total cpu time spent up to now is 274.6 secs Computing kpt #: 250 total cpu time spent up to now is 275.6 secs Computing kpt #: 251 total cpu time spent up to now is 276.5 secs Computing kpt #: 252 total cpu time spent up to now is 277.4 secs Computing kpt #: 253 total cpu time spent up to now is 278.3 secs Computing kpt #: 254 total cpu time spent up to now is 279.2 secs Computing kpt #: 255 total cpu time spent up to now is 280.3 secs Computing kpt #: 256 total cpu time spent up to now is 281.5 secs Computing kpt #: 257 total cpu time spent up to now is 282.7 secs Computing kpt #: 258 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 284.3 secs Computing kpt #: 259 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 285.8 secs Computing kpt #: 260 total cpu time spent up to now is 287.0 secs Computing kpt #: 261 total cpu time spent up to now is 288.1 secs Computing kpt #: 262 total cpu time spent up to now is 289.0 secs Computing kpt #: 263 total cpu time spent up to now is 289.9 secs Computing kpt #: 264 total cpu time spent up to now is 290.9 secs Computing kpt #: 265 total cpu time spent up to now is 291.7 secs Computing kpt #: 266 total cpu time spent up to now is 292.6 secs Computing kpt #: 267 total cpu time spent up to now is 293.5 secs Computing kpt #: 268 total cpu time spent up to now is 294.4 secs Computing kpt #: 269 total cpu time spent up to now is 295.2 secs Computing kpt #: 270 total cpu time spent up to now is 296.0 secs Computing kpt #: 271 total cpu time spent up to now is 296.8 secs Computing kpt #: 272 total cpu time spent up to now is 297.6 secs Computing kpt #: 273 total cpu time spent up to now is 298.4 secs Computing kpt #: 274 total cpu time spent up to now is 299.2 secs Computing kpt #: 275 total cpu time spent up to now is 300.0 secs Computing kpt #: 276 total cpu time spent up to now is 300.8 secs Computing kpt #: 277 total cpu time spent up to now is 301.6 secs Computing kpt #: 278 total cpu time spent up to now is 302.4 secs Computing kpt #: 279 total cpu time spent up to now is 303.2 secs Computing kpt #: 280 total cpu time spent up to now is 304.0 secs Computing kpt #: 281 total cpu time spent up to now is 304.9 secs Computing kpt #: 282 total cpu time spent up to now is 305.8 secs Computing kpt #: 283 total cpu time spent up to now is 306.8 secs Computing kpt #: 284 total cpu time spent up to now is 307.7 secs Computing kpt #: 285 total cpu time spent up to now is 308.9 secs Computing kpt #: 286 total cpu time spent up to now is 309.8 secs Computing kpt #: 287 total cpu time spent up to now is 310.7 secs Computing kpt #: 288 total cpu time spent up to now is 311.6 secs Computing kpt #: 289 total cpu time spent up to now is 312.5 secs Computing kpt #: 290 total cpu time spent up to now is 313.3 secs Computing kpt #: 291 total cpu time spent up to now is 314.2 secs Computing kpt #: 292 total cpu time spent up to now is 315.1 secs Computing kpt #: 293 total cpu time spent up to now is 316.0 secs Computing kpt #: 294 total cpu time spent up to now is 316.8 secs Computing kpt #: 295 total cpu time spent up to now is 317.7 secs Computing kpt #: 296 total cpu time spent up to now is 318.6 secs Computing kpt #: 297 total cpu time spent up to now is 319.5 secs Computing kpt #: 298 total cpu time spent up to now is 320.4 secs Computing kpt #: 299 total cpu time spent up to now is 321.3 secs Computing kpt #: 300 total cpu time spent up to now is 322.2 secs Computing kpt #: 301 total cpu time spent up to now is 323.1 secs Computing kpt #: 302 total cpu time spent up to now is 324.1 secs Computing kpt #: 303 total cpu time spent up to now is 325.0 secs Computing kpt #: 304 total cpu time spent up to now is 325.9 secs Computing kpt #: 305 total cpu time spent up to now is 326.8 secs Computing kpt #: 306 total cpu time spent up to now is 327.8 secs Computing kpt #: 307 total cpu time spent up to now is 328.7 secs Computing kpt #: 308 total cpu time spent up to now is 329.7 secs Computing kpt #: 309 total cpu time spent up to now is 330.6 secs Computing kpt #: 310 total cpu time spent up to now is 331.6 secs Computing kpt #: 311 total cpu time spent up to now is 332.6 secs Computing kpt #: 312 total cpu time spent up to now is 333.8 secs Computing kpt #: 313 total cpu time spent up to now is 334.7 secs Computing kpt #: 314 total cpu time spent up to now is 335.7 secs Computing kpt #: 315 total cpu time spent up to now is 336.7 secs Computing kpt #: 316 total cpu time spent up to now is 337.6 secs Computing kpt #: 317 total cpu time spent up to now is 338.6 secs Computing kpt #: 318 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 340.1 secs Computing kpt #: 319 total cpu time spent up to now is 341.1 secs Computing kpt #: 320 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 342.6 secs Computing kpt #: 321 total cpu time spent up to now is 343.4 secs Computing kpt #: 322 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 344.8 secs ethr = 2.50E-08, avg # of iterations = 61.0 total cpu time spent up to now is 344.8 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4457 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6632 -22.6632 -22.0171 -22.0171 -22.0171 -22.0171 -10.2088 -10.2088 -9.8296 -9.8296 -9.8296 -9.8296 -7.6733 -7.6733 -6.5358 -6.5358 -6.5358 -6.5358 6.9715 6.9715 7.0222 7.0222 7.0222 7.0222 8.8889 8.8889 8.8889 8.8889 8.9053 8.9053 9.7316 9.7316 9.7869 9.7869 9.7869 9.7869 12.2192 12.2192 12.2192 12.2192 12.2455 12.2455 14.8550 14.8550 k = 0.0000 0.0119-0.0000 ( 4453 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6632 -22.6632 -22.0172 -22.0172 -22.0170 -22.0170 -10.2089 -10.2089 -9.8300 -9.8300 -9.8296 -9.8296 -7.6722 -7.6722 -6.5358 -6.5358 -6.5352 -6.5352 6.9710 6.9710 7.0210 7.0210 7.0222 7.0222 8.8867 8.8867 8.8871 8.8871 8.9033 8.9033 9.7289 9.7289 9.7827 9.7827 9.7857 9.7857 12.2207 12.2207 12.2233 12.2233 12.2485 12.2485 14.8570 14.8570 k = 0.0000 0.0238-0.0000 ( 4437 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6633 -22.6633 -22.0175 -22.0175 -22.0170 -22.0170 -10.2094 -10.2094 -9.8311 -9.8311 -9.8295 -9.8295 -7.6688 -7.6688 -6.5356 -6.5356 -6.5334 -6.5334 6.9690 6.9690 7.0177 7.0177 7.0222 7.0222 8.8801 8.8801 8.8819 8.8819 8.8976 8.8976 9.7196 9.7196 9.7713 9.7713 9.7823 9.7823 12.2239 12.2239 12.2356 12.2356 12.2584 12.2584 14.8629 14.8629 k = 0.0000 0.0357-0.0000 ( 4437 PWs) bands (ev): -45.8794 -45.8794 -28.9896 -28.9896 -22.6635 -22.6635 -22.0180 -22.0180 -22.0170 -22.0170 -10.2101 -10.2101 -9.8330 -9.8330 -9.8294 -9.8294 -7.6633 -7.6633 -6.5352 -6.5352 -6.5304 -6.5304 6.9652 6.9652 7.0127 7.0127 7.0222 7.0222 8.8693 8.8693 8.8729 8.8729 8.8885 8.8885 9.7005 9.7005 9.7564 9.7564 9.7767 9.7767 12.2273 12.2273 12.2557 12.2557 12.2767 12.2767 14.8727 14.8727 k = 0.0000 0.0476-0.0000 ( 4445 PWs) bands (ev): -45.8794 -45.8794 -28.9895 -28.9895 -22.6638 -22.6638 -22.0187 -22.0187 -22.0169 -22.0169 -10.2112 -10.2112 -9.8356 -9.8356 -9.8293 -9.8293 -7.6555 -7.6555 -6.5348 -6.5348 -6.5262 -6.5262 6.9585 6.9585 7.0071 7.0071 7.0221 7.0221 8.8542 8.8542 8.8597 8.8597 8.8765 8.8765 9.6682 9.6682 9.7421 9.7421 9.7693 9.7693 12.2305 12.2305 12.2835 12.2835 12.3033 12.3033 14.8861 14.8861 k = 0.0000 0.0595-0.0000 ( 4441 PWs) bands (ev): -45.8794 -45.8794 -28.9894 -28.9894 -22.6642 -22.6642 -22.0196 -22.0196 -22.0169 -22.0169 -10.2126 -10.2126 -9.8389 -9.8389 -9.8291 -9.8291 -7.6457 -7.6457 -6.5342 -6.5342 -6.5209 -6.5209 6.9478 6.9478 7.0021 7.0021 7.0221 7.0221 8.8350 8.8350 8.8419 8.8419 8.8622 8.8622 9.6232 9.6232 9.7290 9.7290 9.7602 9.7602 12.2338 12.2338 12.3185 12.3185 12.3378 12.3378 14.9029 14.9029 k = 0.0000 0.0714-0.0000 ( 4441 PWs) bands (ev): -45.8793 -45.8793 -28.9893 -28.9893 -22.6647 -22.6647 -22.0207 -22.0207 -22.0168 -22.0168 -10.2143 -10.2143 -9.8429 -9.8429 -9.8289 -9.8289 -7.6338 -7.6338 -6.5335 -6.5335 -6.5144 -6.5144 6.9325 6.9325 6.9984 6.9984 7.0221 7.0221 8.8118 8.8118 8.8196 8.8196 8.8459 8.8459 9.5674 9.5674 9.7163 9.7163 9.7498 9.7498 12.2374 12.2374 12.3602 12.3602 12.3792 12.3792 14.9228 14.9228 k = 0.0000 0.0833-0.0000 ( 4449 PWs) bands (ev): -45.8793 -45.8793 -28.9892 -28.9892 -22.6652 -22.6652 -22.0220 -22.0220 -22.0167 -22.0167 -10.2163 -10.2163 -9.8474 -9.8474 -9.8286 -9.8286 -7.6199 -7.6199 -6.5327 -6.5327 -6.5068 -6.5068 6.9128 6.9128 6.9960 6.9960 7.0221 7.0221 8.7847 8.7847 8.7931 8.7931 8.8275 8.8275 9.5026 9.5026 9.7035 9.7035 9.7384 9.7384 12.2414 12.2414 12.4081 12.4081 12.4269 12.4269 14.9452 14.9452 k = 0.0000 0.0952-0.0000 ( 4449 PWs) bands (ev): -45.8792 -45.8792 -28.9890 -28.9890 -22.6658 -22.6658 -22.0234 -22.0234 -22.0166 -22.0166 -10.2187 -10.2187 -9.8524 -9.8524 -9.8284 -9.8284 -7.6041 -7.6041 -6.5318 -6.5318 -6.4981 -6.4981 6.8890 6.8890 6.9945 6.9945 7.0221 7.0221 8.7541 8.7541 8.7628 8.7628 8.8071 8.8071 9.4300 9.4300 9.6904 9.6904 9.7263 9.7263 12.2458 12.2458 12.4616 12.4616 12.4804 12.4804 14.9696 14.9696 k = 0.0000 0.1071-0.0000 ( 4469 PWs) bands (ev): -45.8792 -45.8792 -28.9889 -28.9889 -22.6665 -22.6665 -22.0250 -22.0250 -22.0165 -22.0165 -10.2215 -10.2215 -9.8579 -9.8579 -9.8280 -9.8280 -7.5864 -7.5864 -6.5308 -6.5308 -6.4885 -6.4885 6.8615 6.8615 6.9937 6.9937 7.0223 7.0223 8.7201 8.7201 8.7290 8.7290 8.7847 8.7847 9.3510 9.3510 9.6771 9.6771 9.7137 9.7137 12.2507 12.2507 12.5202 12.5202 12.5390 12.5390 14.9954 14.9954 k = 0.0000 0.1190-0.0000 ( 4465 PWs) bands (ev): -45.8791 -45.8791 -28.9887 -28.9887 -22.6673 -22.6673 -22.0268 -22.0268 -22.0164 -22.0164 -10.2245 -10.2245 -9.8637 -9.8637 -9.8277 -9.8277 -7.5671 -7.5671 -6.5296 -6.5296 -6.4778 -6.4778 6.8308 6.8308 6.9933 6.9933 7.0225 7.0225 8.6830 8.6830 8.6921 8.6921 8.7604 8.7604 9.2666 9.2666 9.6638 9.6638 9.7010 9.7010 12.2561 12.2561 12.5832 12.5832 12.6021 12.6021 15.0216 15.0216 k = 0.0000 0.1310-0.0000 ( 4465 PWs) bands (ev): -45.8790 -45.8790 -28.9885 -28.9885 -22.6681 -22.6681 -22.0287 -22.0287 -22.0163 -22.0163 -10.2280 -10.2280 -9.8699 -9.8699 -9.8273 -9.8273 -7.5462 -7.5462 -6.5284 -6.5284 -6.4662 -6.4662 6.7970 6.7970 6.9933 6.9933 7.0229 7.0229 8.6433 8.6433 8.6524 8.6524 8.7345 8.7345 9.1778 9.1778 9.6505 9.6505 9.6882 9.6882 12.2618 12.2618 12.6502 12.6502 12.6692 12.6692 15.0474 15.0474 k = 0.0000 0.1429-0.0000 ( 4465 PWs) bands (ev): -45.8790 -45.8790 -28.9882 -28.9882 -22.6690 -22.6690 -22.0307 -22.0307 -22.0161 -22.0161 -10.2318 -10.2318 -9.8762 -9.8762 -9.8269 -9.8269 -7.5239 -7.5239 -6.5271 -6.5271 -6.4537 -6.4537 6.7603 6.7603 6.9937 6.9937 7.0234 7.0234 8.6010 8.6010 8.6102 8.6102 8.7071 8.7071 9.0856 9.0856 9.6375 9.6375 9.6755 9.6755 12.2680 12.2680 12.7205 12.7205 12.7396 12.7396 15.0719 15.0719 k = 0.0000 0.1548-0.0000 ( 4465 PWs) bands (ev): -45.8789 -45.8789 -28.9880 -28.9880 -22.6699 -22.6699 -22.0328 -22.0328 -22.0160 -22.0160 -10.2359 -10.2359 -9.8827 -9.8827 -9.8265 -9.8265 -7.5002 -7.5002 -6.5257 -6.5257 -6.4404 -6.4404 6.7209 6.7209 6.9944 6.9944 7.0241 7.0241 8.5567 8.5567 8.5660 8.5660 8.6784 8.6784 8.9910 8.9910 9.6248 9.6248 9.6631 9.6631 12.2746 12.2746 12.7936 12.7936 12.8129 12.8129 15.0942 15.0942 k = 0.0000 0.1667-0.0000 ( 4461 PWs) bands (ev): -45.8788 -45.8788 -28.9878 -28.9878 -22.6710 -22.6710 -22.0351 -22.0351 -22.0158 -22.0158 -10.2404 -10.2404 -9.8893 -9.8893 -9.8261 -9.8261 -7.4754 -7.4754 -6.5242 -6.5242 -6.4264 -6.4264 6.6791 6.6791 6.9954 6.9954 7.0250 7.0250 8.5106 8.5106 8.5200 8.5200 8.6487 8.6487 8.8946 8.8946 9.6124 9.6124 9.6509 9.6509 12.2816 12.2816 12.8691 12.8691 12.8886 12.8886 15.1139 15.1139 k = 0.0000 0.1786-0.0000 ( 4453 PWs) bands (ev): -45.8787 -45.8787 -28.9875 -28.9875 -22.6720 -22.6720 -22.0374 -22.0374 -22.0157 -22.0157 -10.2453 -10.2453 -9.8958 -9.8958 -9.8256 -9.8256 -7.4495 -7.4495 -6.5227 -6.5227 -6.4116 -6.4116 6.6349 6.6349 6.9967 6.9967 7.0262 7.0262 8.4631 8.4631 8.4726 8.4726 8.6179 8.6179 8.7975 8.7975 9.6004 9.6004 9.6392 9.6392 12.2889 12.2889 12.9464 12.9464 12.9662 12.9662 15.1307 15.1307 k = 0.0000 0.1905-0.0000 ( 4457 PWs) bands (ev): -45.8787 -45.8787 -28.9872 -28.9872 -22.6731 -22.6731 -22.0398 -22.0398 -22.0155 -22.0155 -10.2506 -10.2506 -9.9023 -9.9023 -9.8251 -9.8251 -7.4228 -7.4228 -6.5211 -6.5211 -6.3963 -6.3963 6.5886 6.5886 6.9984 6.9984 7.0277 7.0277 8.4144 8.4144 8.4241 8.4241 8.5865 8.5865 8.7002 8.7002 9.5888 9.5888 9.6278 9.6278 12.2965 12.2965 13.0252 13.0252 13.0452 13.0452 15.1447 15.1447 k = 0.0000 0.2024-0.0000 ( 4461 PWs) bands (ev): -45.8786 -45.8786 -28.9870 -28.9870 -22.6743 -22.6743 -22.0423 -22.0423 -22.0153 -22.0153 -10.2561 -10.2561 -9.9087 -9.9087 -9.8246 -9.8246 -7.3953 -7.3953 -6.5194 -6.5194 -6.3803 -6.3803 6.5403 6.5403 7.0005 7.0005 7.0295 7.0295 8.3649 8.3649 8.3747 8.3747 8.5546 8.5546 8.6034 8.6034 9.5776 9.5776 9.6168 9.6168 12.3043 12.3043 13.1050 13.1050 13.1253 13.1253 15.1563 15.1563 k = 0.0000 0.2143-0.0000 ( 4468 PWs) bands (ev): -45.8785 -45.8785 -28.9867 -28.9867 -22.6755 -22.6755 -22.0448 -22.0448 -22.0152 -22.0152 -10.2620 -10.2620 -9.9149 -9.9149 -9.8241 -9.8241 -7.3672 -7.3672 -6.5178 -6.5178 -6.3639 -6.3639 6.4903 6.4903 7.0030 7.0030 7.0316 7.0316 8.3148 8.3148 8.3248 8.3248 8.5078 8.5078 8.5224 8.5224 9.5669 9.5669 9.6062 9.6062 12.3124 12.3124 13.1854 13.1854 13.2059 13.2059 15.1658 15.1658 k = 0.0000 0.2262-0.0000 ( 4468 PWs) bands (ev): -45.8784 -45.8784 -28.9864 -28.9864 -22.6767 -22.6767 -22.0473 -22.0473 -22.0150 -22.0150 -10.2682 -10.2682 -9.9209 -9.9209 -9.8236 -9.8236 -7.3387 -7.3387 -6.5160 -6.5160 -6.3471 -6.3471 6.4388 6.4388 7.0059 7.0059 7.0342 7.0342 8.2644 8.2644 8.2746 8.2746 8.4140 8.4140 8.4901 8.4901 9.5567 9.5567 9.5961 9.5961 12.3207 12.3207 13.2660 13.2660 13.2868 13.2868 15.1737 15.1737 k = 0.0000 0.2381-0.0000 ( 4468 PWs) bands (ev): -45.8783 -45.8783 -28.9861 -28.9861 -22.6780 -22.6780 -22.0499 -22.0499 -22.0148 -22.0148 -10.2746 -10.2746 -9.9266 -9.9266 -9.8230 -9.8230 -7.3100 -7.3100 -6.5143 -6.5143 -6.3300 -6.3300 6.3860 6.3860 7.0093 7.0093 7.0372 7.0372 8.2138 8.2138 8.2243 8.2243 8.3223 8.3223 8.4578 8.4578 9.5468 9.5468 9.5863 9.5863 12.3291 12.3291 13.3464 13.3464 13.3675 13.3675 15.1802 15.1802 k = 0.0000 0.2500-0.0000 ( 4472 PWs) bands (ev): -45.8782 -45.8782 -28.9858 -28.9858 -22.6792 -22.6792 -22.0524 -22.0524 -22.0146 -22.0146 -10.2812 -10.2812 -9.9320 -9.9320 -9.8225 -9.8225 -7.2812 -7.2812 -6.5126 -6.5126 -6.3126 -6.3126 6.3321 6.3321 7.0133 7.0133 7.0407 7.0407 8.1634 8.1634 8.1741 8.1741 8.2334 8.2334 8.4258 8.4258 9.5374 9.5374 9.5770 9.5770 12.3376 12.3376 13.4263 13.4263 13.4476 13.4476 15.1857 15.1857 k = 0.0000 0.2619-0.0000 ( 4468 PWs) bands (ev): -45.8781 -45.8781 -28.9855 -28.9855 -22.6805 -22.6805 -22.0549 -22.0549 -22.0144 -22.0144 -10.2880 -10.2880 -9.9372 -9.9372 -9.8220 -9.8220 -7.2525 -7.2525 -6.5108 -6.5108 -6.2950 -6.2950 6.2774 6.2774 7.0178 7.0178 7.0447 7.0447 8.1132 8.1132 8.1243 8.1243 8.1475 8.1475 8.3942 8.3942 9.5285 9.5285 9.5681 9.5681 12.3461 12.3461 13.5053 13.5053 13.5269 13.5269 15.1903 15.1903 k = 0.0000 0.2738-0.0000 ( 4452 PWs) bands (ev): -45.8780 -45.8780 -28.9852 -28.9852 -22.6818 -22.6818 -22.0574 -22.0574 -22.0143 -22.0143 -10.2949 -10.2949 -9.9420 -9.9420 -9.8215 -9.8215 -7.2240 -7.2240 -6.5091 -6.5091 -6.2773 -6.2773 6.2222 6.2222 7.0229 7.0229 7.0494 7.0494 8.0619 8.0619 8.0667 8.0667 8.0749 8.0749 8.3631 8.3631 9.5199 9.5199 9.5597 9.5597 12.3547 12.3547 13.5831 13.5831 13.6050 13.6050 15.1942 15.1942 k = 0.0000 0.2857-0.0000 ( 4448 PWs) bands (ev): -45.8779 -45.8779 -28.9849 -28.9849 -22.6831 -22.6831 -22.0599 -22.0599 -22.0141 -22.0141 -10.3019 -10.3019 -9.9465 -9.9465 -9.8209 -9.8209 -7.1960 -7.1960 -6.5073 -6.5073 -6.2597 -6.2597 6.1668 6.1668 7.0286 7.0286 7.0546 7.0546 7.9857 7.9857 8.0149 8.0149 8.0262 8.0262 8.3328 8.3328 9.5118 9.5118 9.5517 9.5517 12.3632 12.3632 13.6593 13.6593 13.6815 13.6815 15.1975 15.1975 k = 0.0000 0.2976-0.0000 ( 4464 PWs) bands (ev): -45.8778 -45.8778 -28.9847 -28.9847 -22.6843 -22.6843 -22.0623 -22.0623 -22.0139 -22.0139 -10.3089 -10.3089 -9.9506 -9.9506 -9.8204 -9.8204 -7.1685 -7.1685 -6.5056 -6.5056 -6.2422 -6.2422 6.1115 6.1115 7.0350 7.0350 7.0605 7.0605 7.9107 7.9107 7.9666 7.9666 7.9783 7.9783 8.3033 8.3033 9.5041 9.5041 9.5440 9.5440 12.3716 12.3716 13.7337 13.7337 13.7562 13.7562 15.2004 15.2004 k = 0.0000 0.3095-0.0000 ( 4472 PWs) bands (ev): -45.8777 -45.8777 -28.9844 -28.9844 -22.6856 -22.6856 -22.0646 -22.0646 -22.0137 -22.0137 -10.3159 -10.3159 -9.9545 -9.9545 -9.8199 -9.8199 -7.1417 -7.1417 -6.5040 -6.5040 -6.2249 -6.2249 6.0567 6.0567 7.0422 7.0422 7.0671 7.0671 7.8397 7.8397 7.9192 7.9192 7.9313 7.9313 8.2748 8.2748 9.4968 9.4968 9.5368 9.5368 12.3799 12.3799 13.8058 13.8058 13.8286 13.8286 15.2029 15.2029 k = 0.0000 0.3214-0.0000 ( 4480 PWs) bands (ev): -45.8777 -45.8777 -28.9841 -28.9841 -22.6868 -22.6868 -22.0669 -22.0669 -22.0136 -22.0136 -10.3228 -10.3228 -9.9580 -9.9580 -9.8194 -9.8194 -7.1158 -7.1158 -6.5024 -6.5024 -6.2079 -6.2079 6.0028 6.0028 7.0500 7.0500 7.0744 7.0744 7.7730 7.7730 7.8729 7.8729 7.8853 7.8853 8.2475 8.2475 9.4900 9.4900 9.5300 9.5300 12.3879 12.3879 13.8754 13.8754 13.8985 13.8985 15.2051 15.2051 k = 0.0000 0.3333-0.0000 ( 4492 PWs) bands (ev): -45.8776 -45.8776 -28.9839 -28.9839 -22.6880 -22.6880 -22.0690 -22.0690 -22.0134 -22.0134 -10.3295 -10.3295 -9.9612 -9.9612 -9.8190 -9.8190 -7.0909 -7.0909 -6.5008 -6.5008 -6.1913 -6.1913 5.9500 5.9500 7.0587 7.0587 7.0825 7.0825 7.7104 7.7104 7.8276 7.8276 7.8405 7.8405 8.2213 8.2213 9.4836 9.4836 9.5237 9.5237 12.3958 12.3958 13.9422 13.9422 13.9656 13.9656 15.2070 15.2070 k = 0.0000 0.3452-0.0000 ( 4480 PWs) bands (ev): -45.8775 -45.8775 -28.9836 -28.9836 -22.6891 -22.6891 -22.0711 -22.0711 -22.0133 -22.0133 -10.3360 -10.3360 -9.9641 -9.9641 -9.8185 -9.8185 -7.0672 -7.0672 -6.4993 -6.4993 -6.1752 -6.1752 5.8989 5.8989 7.0682 7.0682 7.0914 7.0914 7.6523 7.6523 7.7836 7.7836 7.7969 7.7969 8.1966 8.1966 9.4776 9.4776 9.5177 9.5177 12.4033 12.4033 14.0059 14.0059 14.0296 14.0296 15.2087 15.2087 k = 0.0000 0.3571-0.0000 ( 4480 PWs) bands (ev): -45.8774 -45.8774 -28.9834 -28.9834 -22.6902 -22.6902 -22.0730 -22.0730 -22.0131 -22.0131 -10.3422 -10.3422 -9.9667 -9.9667 -9.8181 -9.8181 -7.0447 -7.0447 -6.4979 -6.4979 -6.1597 -6.1597 5.8497 5.8497 7.0786 7.0786 7.1011 7.1011 7.5985 7.5985 7.7408 7.7408 7.7546 7.7546 8.1732 8.1732 9.4720 9.4720 9.5122 9.5122 12.4105 12.4105 14.0663 14.0663 14.0902 14.0902 15.2102 15.2102 k = 0.0000 0.3690-0.0000 ( 4468 PWs) bands (ev): -45.8774 -45.8774 -28.9832 -28.9832 -22.6912 -22.6912 -22.0748 -22.0748 -22.0130 -22.0130 -10.3482 -10.3482 -9.9691 -9.9691 -9.8177 -9.8177 -7.0236 -7.0236 -6.4966 -6.4966 -6.1449 -6.1449 5.8028 5.8028 7.0898 7.0898 7.1117 7.1117 7.5492 7.5492 7.6994 7.6994 7.7137 7.7137 8.1514 8.1514 9.4669 9.4669 9.5071 9.5071 12.4173 12.4173 14.1229 14.1229 14.1471 14.1471 15.2115 15.2115 k = 0.0000 0.3810-0.0000 ( 4460 PWs) bands (ev): -45.8773 -45.8773 -28.9829 -28.9829 -22.6922 -22.6922 -22.0765 -22.0765 -22.0128 -22.0128 -10.3538 -10.3538 -9.9712 -9.9712 -9.8173 -9.8173 -7.0040 -7.0040 -6.4953 -6.4953 -6.1310 -6.1310 5.7587 5.7587 7.1018 7.1018 7.1231 7.1231 7.5043 7.5043 7.6595 7.6595 7.6743 7.6743 8.1313 8.1313 9.4622 9.4622 9.5025 9.5025 12.4237 12.4237 14.1756 14.1756 14.2000 14.2000 15.2127 15.2127 k = 0.0000 0.3929-0.0000 ( 4440 PWs) bands (ev): -45.8772 -45.8772 -28.9827 -28.9827 -22.6931 -22.6931 -22.0781 -22.0781 -22.0127 -22.0127 -10.3590 -10.3590 -9.9730 -9.9730 -9.8170 -9.8170 -6.9860 -6.9860 -6.4942 -6.4942 -6.1180 -6.1180 5.7176 5.7176 7.1147 7.1147 7.1353 7.1353 7.4638 7.4638 7.6212 7.6212 7.6365 7.6365 8.1128 8.1128 9.4579 9.4579 9.4982 9.4982 12.4297 12.4297 14.2241 14.2241 14.2488 14.2488 15.2137 15.2137 k = 0.0000 0.4048-0.0000 ( 4440 PWs) bands (ev): -45.8772 -45.8772 -28.9826 -28.9826 -22.6939 -22.6939 -22.0795 -22.0795 -22.0126 -22.0126 -10.3638 -10.3638 -9.9747 -9.9747 -9.8167 -9.8167 -6.9696 -6.9696 -6.4931 -6.4931 -6.1061 -6.1061 5.6798 5.6798 7.1285 7.1285 7.1484 7.1484 7.4276 7.4276 7.5845 7.5845 7.6004 7.6004 8.0961 8.0961 9.4541 9.4541 9.4944 9.4944 12.4351 12.4351 14.2682 14.2682 14.2931 14.2931 15.2146 15.2146 k = 0.0000 0.4167-0.0000 ( 4448 PWs) bands (ev): -45.8771 -45.8771 -28.9824 -28.9824 -22.6947 -22.6947 -22.0807 -22.0807 -22.0125 -22.0125 -10.3680 -10.3680 -9.9761 -9.9761 -9.8164 -9.8164 -6.9550 -6.9550 -6.4922 -6.4922 -6.0953 -6.0953 5.6458 5.6458 7.1429 7.1429 7.1621 7.1621 7.3958 7.3958 7.5496 7.5496 7.5661 7.5661 8.0812 8.0812 9.4507 9.4507 9.4911 9.4911 12.4399 12.4399 14.3077 14.3077 14.3327 14.3327 15.2154 15.2154 k = 0.0000 0.4286-0.0000 ( 4456 PWs) bands (ev): -45.8771 -45.8771 -28.9823 -28.9823 -22.6953 -22.6953 -22.0818 -22.0818 -22.0124 -22.0124 -10.3718 -10.3718 -9.9773 -9.9773 -9.8161 -9.8161 -6.9423 -6.9423 -6.4914 -6.4914 -6.0858 -6.0858 5.6157 5.6157 7.1580 7.1580 7.1764 7.1764 7.3684 7.3684 7.5167 7.5167 7.5339 7.5339 8.0682 8.0682 9.4477 9.4477 9.4882 9.4882 12.4442 12.4442 14.3423 14.3423 14.3675 14.3675 15.2160 15.2160 k = 0.0000 0.4405-0.0000 ( 4452 PWs) bands (ev): -45.8770 -45.8770 -28.9822 -28.9822 -22.6959 -22.6959 -22.0828 -22.0828 -22.0124 -22.0124 -10.3751 -10.3751 -9.9783 -9.9783 -9.8159 -9.8159 -6.9313 -6.9313 -6.4907 -6.4907 -6.0775 -6.0775 5.5898 5.5898 7.1734 7.1734 7.1910 7.1910 7.3452 7.3452 7.4861 7.4861 7.5041 7.5041 8.0571 8.0571 9.4453 9.4453 9.4857 9.4857 12.4479 12.4479 14.3719 14.3719 14.3973 14.3973 15.2165 15.2165 k = 0.0000 0.4524-0.0000 ( 4460 PWs) bands (ev): -45.8770 -45.8770 -28.9821 -28.9821 -22.6964 -22.6964 -22.0835 -22.0835 -22.0123 -22.0123 -10.3778 -10.3778 -9.9791 -9.9791 -9.8157 -9.8157 -6.9224 -6.9224 -6.4901 -6.4901 -6.0707 -6.0707 5.5683 5.5683 7.1888 7.1888 7.2055 7.2055 7.3264 7.3264 7.4582 7.4582 7.4771 7.4771 8.0480 8.0480 9.4432 9.4432 9.4837 9.4837 12.4510 12.4510 14.3964 14.3964 14.4219 14.4219 15.2170 15.2170 k = 0.0000 0.4643-0.0000 ( 4460 PWs) bands (ev): -45.8770 -45.8770 -28.9820 -28.9820 -22.6967 -22.6967 -22.0842 -22.0842 -22.0123 -22.0123 -10.3799 -10.3799 -9.9797 -9.9797 -9.8156 -9.8156 -6.9153 -6.9153 -6.4896 -6.4896 -6.0653 -6.0653 5.5514 5.5514 7.2034 7.2034 7.2192 7.2192 7.3118 7.3118 7.4337 7.4337 7.4536 7.4536 8.0408 8.0408 9.4416 9.4416 9.4821 9.4821 12.4534 12.4534 14.4155 14.4155 14.4411 14.4411 15.2173 15.2173 k = 0.0000 0.4762-0.0000 ( 4452 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6970 -22.6970 -22.0846 -22.0846 -22.0122 -22.0122 -10.3814 -10.3814 -9.9801 -9.9801 -9.8155 -9.8155 -6.9103 -6.9103 -6.4893 -6.4893 -6.0614 -6.0614 5.5392 5.5392 7.2160 7.2160 7.2310 7.2310 7.3015 7.3015 7.4139 7.4139 7.4348 7.4348 8.0357 8.0357 9.4405 9.4405 9.4810 9.4810 12.4551 12.4551 14.4293 14.4293 14.4550 14.4550 15.2175 15.2175 k = 0.0000 0.4881-0.0000 ( 4452 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6972 -22.6972 -22.0848 -22.0848 -22.0122 -22.0122 -10.3823 -10.3823 -9.9804 -9.9804 -9.8154 -9.8154 -6.9073 -6.9073 -6.4891 -6.4891 -6.0590 -6.0590 5.5319 5.5319 7.2249 7.2249 7.2393 7.2393 7.2955 7.2955 7.4006 7.4006 7.4223 7.4223 8.0326 8.0326 9.4398 9.4398 9.4803 9.4803 12.4561 12.4561 14.4376 14.4376 14.4633 14.4633 15.2177 15.2177 k = 0.0000 0.5000-0.0000 ( 4436 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6972 -22.6972 -22.0849 -22.0849 -22.0122 -22.0122 -10.3826 -10.3826 -9.9805 -9.9805 -9.8154 -9.8154 -6.9062 -6.9062 -6.4890 -6.4890 -6.0582 -6.0582 5.5294 5.5294 7.2282 7.2282 7.2423 7.2423 7.2935 7.2935 7.3958 7.3958 7.4179 7.4179 8.0316 8.0316 9.4396 9.4396 9.4801 9.4801 12.4565 12.4565 14.4403 14.4403 14.4661 14.4661 15.2177 15.2177 k = 0.0000 0.5000-0.0000 ( 4436 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6972 -22.6972 -22.0849 -22.0849 -22.0122 -22.0122 -10.3826 -10.3826 -9.9805 -9.9805 -9.8154 -9.8154 -6.9062 -6.9062 -6.4890 -6.4890 -6.0582 -6.0582 5.5294 5.5294 7.2282 7.2282 7.2423 7.2423 7.2935 7.2935 7.3958 7.3958 7.4179 7.4179 8.0316 8.0316 9.4396 9.4396 9.4801 9.4801 12.4565 12.4565 14.4403 14.4403 14.4661 14.4661 15.2177 15.2177 k = 0.0119 0.5000-0.0000 ( 4460 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6972 -22.6972 -22.0850 -22.0850 -22.0123 -22.0123 -10.3825 -10.3825 -9.9805 -9.9805 -9.8156 -9.8156 -6.9058 -6.9058 -6.4887 -6.4887 -6.0579 -6.0579 5.5294 5.5294 7.2266 7.2266 7.2416 7.2416 7.2579 7.2579 7.4035 7.4035 7.4392 7.4392 8.0394 8.0394 9.4362 9.4362 9.4767 9.4767 12.4600 12.4600 14.4402 14.4402 14.4659 14.4659 15.2217 15.2217 k = 0.0238 0.5000-0.0000 ( 4460 PWs) bands (ev): -45.8769 -45.8769 -28.9818 -28.9818 -22.6974 -22.6974 -22.0851 -22.0851 -22.0125 -22.0125 -10.3820 -10.3820 -9.9806 -9.9806 -9.8159 -9.8159 -6.9043 -6.9043 -6.4877 -6.4877 -6.0570 -6.0570 5.5293 5.5293 7.1857 7.1857 7.2272 7.2272 7.2400 7.2400 7.4041 7.4041 7.4860 7.4860 8.0624 8.0624 9.4257 9.4257 9.4670 9.4670 12.4705 12.4705 14.4398 14.4398 14.4655 14.4655 15.2334 15.2334 k = 0.0357 0.5000-0.0000 ( 4460 PWs) bands (ev): -45.8769 -45.8769 -28.9818 -28.9818 -22.6976 -22.6976 -22.0852 -22.0852 -22.0129 -22.0129 -10.3813 -10.3813 -9.9808 -9.9808 -9.8166 -9.8166 -6.9020 -6.9020 -6.4860 -6.4860 -6.0555 -6.0555 5.5293 5.5293 7.1080 7.1080 7.2217 7.2217 7.2377 7.2377 7.4021 7.4021 7.5308 7.5308 8.1000 8.1000 9.4074 9.4074 9.4522 9.4522 12.4879 12.4879 14.4390 14.4390 14.4648 14.4648 15.2527 15.2527 k = 0.0476 0.5000-0.0000 ( 4460 PWs) bands (ev): -45.8769 -45.8769 -28.9817 -28.9817 -22.6978 -22.6978 -22.0854 -22.0854 -22.0134 -22.0134 -10.3803 -10.3803 -9.9810 -9.9810 -9.8174 -9.8174 -6.8988 -6.8988 -6.4836 -6.4836 -6.0534 -6.0534 5.5291 5.5291 7.0253 7.0253 7.2139 7.2139 7.2355 7.2355 7.3988 7.3988 7.5690 7.5690 8.1504 8.1504 9.3806 9.3806 9.4337 9.4337 12.5119 12.5119 14.4380 14.4380 14.4640 14.4640 15.2790 15.2790 k = 0.0595 0.5000-0.0000 ( 4456 PWs) bands (ev): -45.8769 -45.8769 -28.9816 -28.9816 -22.6982 -22.6982 -22.0857 -22.0857 -22.0141 -22.0141 -10.3790 -10.3790 -9.9814 -9.9814 -9.8185 -9.8185 -6.8949 -6.8949 -6.4803 -6.4803 -6.0507 -6.0507 5.5290 5.5290 6.9402 6.9402 7.2032 7.2032 7.2334 7.2334 7.3945 7.3945 7.6005 7.6005 8.2116 8.2116 9.3452 9.3452 9.4123 9.4123 12.5422 12.5422 14.4368 14.4368 14.4631 14.4631 15.3117 15.3117 k = 0.0714 0.5000-0.0000 ( 4452 PWs) bands (ev): -45.8768 -45.8768 -28.9815 -28.9815 -22.6986 -22.6986 -22.0860 -22.0860 -22.0149 -22.0149 -10.3775 -10.3775 -9.9818 -9.9818 -9.8198 -9.8198 -6.8903 -6.8903 -6.4762 -6.4762 -6.0474 -6.0474 5.5288 5.5288 6.8538 6.8538 7.1895 7.1895 7.2311 7.2311 7.3893 7.3893 7.6268 7.6268 8.2809 8.2809 9.3023 9.3023 9.3882 9.3882 12.5785 12.5785 14.4353 14.4353 14.4622 14.4622 15.3500 15.3500 k = 0.0833 0.5000-0.0000 ( 4454 PWs) bands (ev): -45.8768 -45.8768 -28.9813 -28.9813 -22.6991 -22.6991 -22.0865 -22.0865 -22.0158 -22.0158 -10.3757 -10.3757 -9.9822 -9.9822 -9.8213 -9.8213 -6.8852 -6.8852 -6.4710 -6.4710 -6.0436 -6.0436 5.5286 5.5286 6.7669 6.7669 7.1727 7.1727 7.2288 7.2288 7.3831 7.3831 7.6491 7.6491 8.3562 8.3562 9.2529 9.2529 9.3616 9.3616 12.6203 12.6203 14.4338 14.4338 14.4614 14.4614 15.3931 15.3931 k = 0.0952 0.5000-0.0000 ( 4458 PWs) bands (ev): -45.8767 -45.8767 -28.9811 -28.9811 -22.6996 -22.6996 -22.0869 -22.0869 -22.0168 -22.0168 -10.3737 -10.3737 -9.9828 -9.9828 -9.8229 -9.8229 -6.8798 -6.8798 -6.4647 -6.4647 -6.0393 -6.0393 5.5284 5.5284 6.6799 6.6799 7.1527 7.1527 7.2261 7.2261 7.3762 7.3762 7.6688 7.6688 8.4354 8.4354 9.1981 9.1981 9.3326 9.3326 12.6672 12.6672 14.4324 14.4324 14.4607 14.4607 15.4401 15.4401 k = 0.1071 0.5000-0.0000 ( 4458 PWs) bands (ev): -45.8767 -45.8767 -28.9809 -28.9809 -22.7003 -22.7003 -22.0875 -22.0875 -22.0180 -22.0180 -10.3714 -10.3714 -9.9835 -9.9835 -9.8247 -9.8247 -6.8742 -6.8742 -6.4571 -6.4571 -6.0344 -6.0344 5.5281 5.5281 6.5933 6.5933 7.1294 7.1294 7.2233 7.2233 7.3684 7.3684 7.6869 7.6869 8.5171 8.5171 9.1392 9.1392 9.3014 9.3014 12.7187 12.7187 14.4311 14.4311 14.4602 14.4602 15.4900 15.4900 k = 0.1190 0.5000-0.0000 ( 4454 PWs) bands (ev): -45.8766 -45.8766 -28.9807 -28.9807 -22.7010 -22.7010 -22.0881 -22.0881 -22.0192 -22.0192 -10.3691 -10.3691 -9.9842 -9.9842 -9.8265 -9.8265 -6.8686 -6.8686 -6.4482 -6.4482 -6.0291 -6.0291 5.5278 5.5278 6.5075 6.5075 7.1026 7.1026 7.2201 7.2201 7.3599 7.3599 7.7039 7.7039 8.6001 8.6001 9.0772 9.0772 9.2685 9.2685 12.7744 12.7744 14.4303 14.4303 14.4599 14.4599 15.5418 15.5418 k = 0.1310 0.5000-0.0000 ( 4452 PWs) bands (ev): -45.8766 -45.8766 -28.9805 -28.9805 -22.7017 -22.7017 -22.0889 -22.0889 -22.0204 -22.0204 -10.3665 -10.3665 -9.9850 -9.9850 -9.8284 -9.8284 -6.8631 -6.8631 -6.4378 -6.4378 -6.0234 -6.0234 5.5274 5.5274 6.4226 6.4226 7.0720 7.0720 7.2167 7.2167 7.3507 7.3507 7.7205 7.7205 8.6836 8.6836 9.0133 9.0133 9.2341 9.2341 12.8338 12.8338 14.4300 14.4300 14.4598 14.4598 15.5947 15.5947 k = 0.1429 0.5000-0.0000 ( 4452 PWs) bands (ev): -45.8765 -45.8765 -28.9802 -28.9802 -22.7026 -22.7026 -22.0897 -22.0897 -22.0218 -22.0218 -10.3639 -10.3639 -9.9859 -9.9859 -9.8304 -9.8304 -6.8580 -6.8580 -6.4257 -6.4257 -6.0173 -6.0173 5.5271 5.5271 6.3389 6.3389 7.0377 7.0377 7.2130 7.2130 7.3409 7.3409 7.7369 7.7369 8.7669 8.7669 8.9484 8.9484 9.1986 9.1986 12.8964 12.8964 14.4305 14.4305 14.4599 14.4599 15.6478 15.6478 k = 0.1548 0.5000-0.0000 ( 4456 PWs) bands (ev): -45.8764 -45.8764 -28.9800 -28.9800 -22.7034 -22.7034 -22.0906 -22.0906 -22.0231 -22.0231 -10.3611 -10.3611 -9.9869 -9.9869 -9.8324 -9.8324 -6.8534 -6.8534 -6.4121 -6.4121 -6.0108 -6.0108 5.5267 5.5267 6.2567 6.2567 6.9993 6.9993 7.2089 7.2089 7.3305 7.3305 7.7532 7.7532 8.8493 8.8493 8.8836 8.8836 9.1623 9.1623 12.9618 12.9618 14.4318 14.4318 14.4602 14.4602 15.7003 15.7003 k = 0.1667 0.5000-0.0000 ( 4438 PWs) bands (ev): -45.8764 -45.8764 -28.9797 -28.9797 -22.7044 -22.7044 -22.0916 -22.0916 -22.0245 -22.0245 -10.3583 -10.3583 -9.9880 -9.9880 -9.8343 -9.8343 -6.8493 -6.8493 -6.3967 -6.3967 -6.0039 -6.0039 5.5262 5.5262 6.1761 6.1761 6.9569 6.9569 7.2046 7.2046 7.3197 7.3197 7.7696 7.7696 8.8193 8.8193 8.9309 8.9309 9.1255 9.1255 13.0295 13.0295 14.4341 14.4341 14.4610 14.4610 15.7515 15.7515 k = 0.1786 0.5000-0.0000 ( 4442 PWs) bands (ev): -45.8763 -45.8763 -28.9794 -28.9794 -22.7053 -22.7053 -22.0926 -22.0926 -22.0259 -22.0259 -10.3554 -10.3554 -9.9892 -9.9892 -9.8362 -9.8362 -6.8460 -6.8460 -6.3796 -6.3796 -5.9968 -5.9968 5.5257 5.5257 6.0972 6.0972 6.9103 6.9103 7.2000 7.2000 7.3083 7.3083 7.7862 7.7862 8.7570 8.7570 9.0107 9.0107 9.0885 9.0885 13.0991 13.0991 14.4371 14.4371 14.4624 14.4624 15.8009 15.8009 k = 0.1905 0.5000-0.0000 ( 4438 PWs) bands (ev): -45.8762 -45.8762 -28.9791 -28.9791 -22.7064 -22.7064 -22.0938 -22.0938 -22.0272 -22.0272 -10.3526 -10.3526 -9.9904 -9.9904 -9.8380 -9.8380 -6.8433 -6.8433 -6.3609 -6.3609 -5.9894 -5.9894 5.5252 5.5252 6.0202 6.0202 6.8596 6.8596 7.1952 7.1952 7.2967 7.2967 7.8031 7.8031 8.6970 8.6970 9.0515 9.0515 9.0885 9.0885 13.1701 13.1701 14.4407 14.4407 14.4649 14.4649 15.8479 15.8479 k = 0.2024 0.5000-0.0000 ( 4440 PWs) bands (ev): -45.8761 -45.8761 -28.9788 -28.9788 -22.7074 -22.7074 -22.0951 -22.0951 -22.0286 -22.0286 -10.3498 -10.3498 -9.9917 -9.9917 -9.8397 -9.8397 -6.8415 -6.8415 -6.3406 -6.3406 -5.9819 -5.9819 5.5247 5.5247 5.9452 5.9452 6.8049 6.8049 7.1900 7.1900 7.2847 7.2847 7.8200 7.8200 8.6399 8.6399 9.0148 9.0148 9.1642 9.1642 13.2423 13.2423 14.4443 14.4443 14.4690 14.4690 15.8923 15.8923 k = 0.2143 0.5000-0.0000 ( 4452 PWs) bands (ev): -45.8760 -45.8760 -28.9784 -28.9784 -22.7085 -22.7085 -22.0964 -22.0964 -22.0298 -22.0298 -10.3470 -10.3470 -9.9930 -9.9930 -9.8413 -9.8413 -6.8404 -6.8404 -6.3188 -6.3188 -5.9741 -5.9741 5.5240 5.5240 5.8723 5.8723 6.7465 6.7465 7.1847 7.1847 7.2724 7.2724 7.8372 7.8372 8.5860 8.5860 8.9787 8.9787 9.2374 9.2374 13.3151 13.3151 14.4473 14.4473 14.4754 14.4754 15.9338 15.9338 k = 0.2262 0.5000-0.0000 ( 4456 PWs) bands (ev): -45.8759 -45.8759 -28.9781 -28.9781 -22.7096 -22.7096 -22.0978 -22.0978 -22.0311 -22.0311 -10.3443 -10.3443 -9.9943 -9.9943 -9.8427 -9.8427 -6.8400 -6.8400 -6.2956 -6.2956 -5.9663 -5.9663 5.5233 5.5233 5.8016 5.8016 6.6847 6.6847 7.1791 7.1791 7.2601 7.2601 7.8545 7.8545 8.5357 8.5357 8.9432 8.9432 9.3080 9.3080 13.3882 13.3882 14.4496 14.4496 14.4844 14.4844 15.9722 15.9722 k = 0.2381 0.5000-0.0000 ( 4456 PWs) bands (ev): -45.8758 -45.8758 -28.9778 -28.9778 -22.7108 -22.7108 -22.0993 -22.0993 -22.0323 -22.0323 -10.3418 -10.3418 -9.9957 -9.9957 -9.8441 -9.8441 -6.8403 -6.8403 -6.2713 -6.2713 -5.9583 -5.9583 5.5226 5.5226 5.7333 5.7333 6.6200 6.6200 7.1733 7.1733 7.2476 7.2476 7.8718 7.8718 8.4891 8.4891 8.9086 8.9086 9.3758 9.3758 13.4614 13.4614 14.4511 14.4511 14.4958 14.4958 16.0074 16.0074 k = 0.2500 0.5000-0.0000 ( 4444 PWs) bands (ev): -45.8757 -45.8757 -28.9774 -28.9774 -22.7119 -22.7119 -22.1009 -22.1009 -22.0334 -22.0334 -10.3393 -10.3393 -9.9970 -9.9970 -9.8452 -9.8452 -6.8412 -6.8412 -6.2459 -6.2459 -5.9504 -5.9504 5.5217 5.5217 5.6674 5.6674 6.5528 6.5528 7.1673 7.1673 7.2351 7.2351 7.8892 7.8892 8.4462 8.4462 8.8750 8.8750 9.4406 9.4406 13.5341 13.5341 14.4523 14.4523 14.5094 14.5094 16.0395 16.0395 k = 0.2619 0.5000-0.0000 ( 4448 PWs) bands (ev): -45.8756 -45.8756 -28.9771 -28.9771 -22.7131 -22.7131 -22.1025 -22.1025 -22.0345 -22.0345 -10.3371 -10.3371 -9.9983 -9.9983 -9.8462 -9.8462 -6.8426 -6.8426 -6.2198 -6.2198 -5.9424 -5.9424 5.5208 5.5208 5.6041 5.6041 6.4837 6.4837 7.1612 7.1612 7.2227 7.2227 7.9064 7.9064 8.4069 8.4069 8.8426 8.8426 9.5024 9.5024 13.6061 13.6061 14.4531 14.4531 14.5248 14.5248 16.0684 16.0684 k = 0.2738 0.5000-0.0000 ( 4446 PWs) bands (ev): -45.8756 -45.8756 -28.9768 -28.9768 -22.7143 -22.7143 -22.1041 -22.1041 -22.0355 -22.0355 -10.3350 -10.3350 -9.9996 -9.9996 -9.8471 -9.8471 -6.8446 -6.8446 -6.1931 -6.1931 -5.9345 -5.9345 5.5195 5.5195 5.5435 5.5435 6.4134 6.4134 7.1550 7.1550 7.2104 7.2104 7.9236 7.9236 8.3712 8.3712 8.8115 8.8115 9.5609 9.5609 13.6771 13.6771 14.4539 14.4539 14.5420 14.5420 16.0943 16.0943 k = 0.2857 0.5000-0.0000 ( 4446 PWs) bands (ev): -45.8755 -45.8755 -28.9764 -28.9764 -22.7155 -22.7155 -22.1058 -22.1058 -22.0364 -22.0364 -10.3331 -10.3331 -10.0008 -10.0008 -9.8478 -9.8478 -6.8469 -6.8469 -6.1660 -6.1660 -5.9267 -5.9267 5.4848 5.4848 5.5188 5.5188 6.3424 6.3424 7.1487 7.1487 7.1983 7.1983 7.9405 7.9405 8.3389 8.3389 8.7817 8.7817 9.6162 9.6162 13.7466 13.7466 14.4545 14.4545 14.5607 14.5607 16.1173 16.1173 k = 0.2976 0.5000-0.0000 ( 4438 PWs) bands (ev): -45.8754 -45.8754 -28.9761 -28.9761 -22.7166 -22.7166 -22.1075 -22.1075 -22.0372 -22.0372 -10.3314 -10.3314 -10.0019 -10.0019 -9.8483 -9.8483 -6.8496 -6.8496 -6.1388 -6.1388 -5.9191 -5.9191 5.4296 5.4296 5.5173 5.5173 6.2716 6.2716 7.1423 7.1423 7.1864 7.1864 7.9571 7.9571 8.3098 8.3098 8.7533 8.7533 9.6682 9.6682 13.8146 13.8146 14.4551 14.4551 14.5806 14.5806 16.1375 16.1375 k = 0.3095 0.5000-0.0000 ( 4442 PWs) bands (ev): -45.8753 -45.8753 -28.9758 -28.9758 -22.7178 -22.7178 -22.1092 -22.1092 -22.0380 -22.0380 -10.3299 -10.3299 -10.0029 -10.0029 -9.8487 -9.8487 -6.8525 -6.8525 -6.1117 -6.1117 -5.9116 -5.9116 5.3770 5.3770 5.5156 5.5156 6.2015 6.2015 7.1360 7.1360 7.1749 7.1749 7.9733 7.9733 8.2835 8.2835 8.7264 8.7264 9.7169 9.7169 13.8805 13.8805 14.4556 14.4556 14.6017 14.6017 16.1551 16.1551 k = 0.3214 0.5000-0.0000 ( 4442 PWs) bands (ev): -45.8752 -45.8752 -28.9755 -28.9755 -22.7189 -22.7189 -22.1108 -22.1108 -22.0387 -22.0387 -10.3285 -10.3285 -10.0039 -10.0039 -9.8490 -9.8490 -6.8556 -6.8556 -6.0848 -6.0848 -5.9043 -5.9043 5.3273 5.3273 5.5137 5.5137 6.1329 6.1329 7.1297 7.1297 7.1637 7.1637 7.9890 7.9890 8.2600 8.2600 8.7011 8.7011 9.7622 9.7622 13.9441 13.9441 14.4562 14.4562 14.6235 14.6235 16.1703 16.1703 k = 0.3333 0.5000-0.0000 ( 4438 PWs) bands (ev): -45.8751 -45.8751 -28.9752 -28.9752 -22.7200 -22.7200 -22.1125 -22.1125 -22.0393 -22.0393 -10.3274 -10.3274 -10.0047 -10.0047 -9.8492 -9.8492 -6.8588 -6.8588 -6.0585 -6.0585 -5.8973 -5.8973 5.2805 5.2805 5.5113 5.5113 6.0663 6.0663 7.1236 7.1236 7.1530 7.1530 8.0042 8.0042 8.2390 8.2390 8.6774 8.6774 9.8042 9.8042 14.0052 14.0052 14.4567 14.4567 14.6460 14.6460 16.1832 16.1832 k = 0.3452 0.5000-0.0000 ( 4442 PWs) bands (ev): -45.8750 -45.8750 -28.9749 -28.9749 -22.7210 -22.7210 -22.1141 -22.1141 -22.0399 -22.0399 -10.3265 -10.3265 -10.0055 -10.0055 -9.8493 -9.8493 -6.8620 -6.8620 -6.0329 -6.0329 -5.8906 -5.8906 5.2367 5.2367 5.5085 5.5085 6.0025 6.0025 7.1176 7.1176 7.1428 7.1428 8.0187 8.0187 8.2203 8.2203 8.6552 8.6552 9.8429 9.8429 14.0634 14.0634 14.4571 14.4571 14.6687 14.6687 16.1940 16.1940 k = 0.3571 0.5000-0.0000 ( 4448 PWs) bands (ev): -45.8750 -45.8750 -28.9747 -28.9747 -22.7220 -22.7220 -22.1156 -22.1156 -22.0404 -22.0404 -10.3257 -10.3257 -10.0061 -10.0061 -9.8493 -9.8493 -6.8653 -6.8653 -6.0082 -6.0082 -5.8842 -5.8842 5.1960 5.1960 5.5051 5.5051 5.9422 5.9422 7.1117 7.1117 7.1331 7.1331 8.0325 8.0325 8.2036 8.2036 8.6347 8.6347 9.8783 9.8783 14.1184 14.1184 14.4576 14.4576 14.6914 14.6914 16.2030 16.2030 k = 0.3690 0.5000-0.0000 ( 4456 PWs) bands (ev): -45.8749 -45.8749 -28.9744 -28.9744 -22.7230 -22.7230 -22.1171 -22.1171 -22.0409 -22.0409 -10.3252 -10.3252 -10.0066 -10.0066 -9.8492 -9.8492 -6.8685 -6.8685 -5.9847 -5.9847 -5.8782 -5.8782 5.1583 5.1583 5.5009 5.5009 5.8859 5.8859 7.1061 7.1061 7.1240 7.1240 8.0455 8.0455 8.1889 8.1889 8.6159 8.6159 9.9105 9.9105 14.1702 14.1702 14.4581 14.4581 14.7137 14.7137 16.2102 16.2102 k = 0.3810 0.5000-0.0000 ( 4448 PWs) bands (ev): -45.8748 -45.8748 -28.9742 -28.9742 -22.7239 -22.7239 -22.1185 -22.1185 -22.0413 -22.0413 -10.3247 -10.3247 -10.0071 -10.0071 -9.8491 -9.8491 -6.8716 -6.8716 -5.9625 -5.9625 -5.8725 -5.8725 5.1238 5.1238 5.4957 5.4957 5.8344 5.8344 7.1009 7.1009 7.1155 7.1155 8.0576 8.0576 8.1760 8.1760 8.5987 8.5987 9.9397 9.9397 14.2182 14.2182 14.4585 14.4585 14.7355 14.7355 16.2160 16.2160 k = 0.3929 0.5000-0.0000 ( 4456 PWs) bands (ev): -45.8748 -45.8748 -28.9740 -28.9740 -22.7247 -22.7247 -22.1198 -22.1198 -22.0416 -22.0416 -10.3244 -10.3244 -10.0074 -10.0074 -9.8490 -9.8490 -6.8745 -6.8745 -5.9419 -5.9419 -5.8672 -5.8672 5.0924 5.0924 5.4893 5.4893 5.7883 5.7883 7.0959 7.0959 7.1077 7.1077 8.0688 8.0688 8.1647 8.1647 8.5832 8.5832 9.9657 9.9657 14.2625 14.2625 14.4589 14.4589 14.7563 14.7563 16.2206 16.2206 k = 0.4048 0.5000-0.0000 ( 4462 PWs) bands (ev): -45.8747 -45.8747 -28.9738 -28.9738 -22.7255 -22.7255 -22.1210 -22.1210 -22.0419 -22.0419 -10.3242 -10.3242 -10.0077 -10.0077 -9.8488 -9.8488 -6.8772 -6.8772 -5.9231 -5.9231 -5.8624 -5.8624 5.0642 5.0642 5.4815 5.4815 5.7480 5.7480 7.0913 7.0913 7.1007 7.1007 8.0789 8.0789 8.1549 8.1549 8.5693 8.5693 9.9888 9.9888 14.3026 14.3026 14.4594 14.4594 14.7758 14.7758 16.2240 16.2240 k = 0.4167 0.5000-0.0000 ( 4460 PWs) bands (ev): -45.8747 -45.8747 -28.9736 -28.9736 -22.7261 -22.7261 -22.1220 -22.1220 -22.0422 -22.0422 -10.3240 -10.3240 -10.0079 -10.0079 -9.8486 -9.8486 -6.8797 -6.8797 -5.9061 -5.9061 -5.8578 -5.8578 5.0393 5.0393 5.4723 5.4723 5.7141 5.7141 7.0872 7.0872 7.0944 7.0944 8.0879 8.0879 8.1466 8.1466 8.5571 8.5571 10.0089 10.0089 14.3385 14.3385 14.4599 14.4599 14.7939 14.7939 16.2266 16.2266 k = 0.4286 0.5000-0.0000 ( 4464 PWs) bands (ev): -45.8746 -45.8746 -28.9734 -28.9734 -22.7267 -22.7267 -22.1230 -22.1230 -22.0424 -22.0424 -10.3239 -10.3239 -10.0081 -10.0081 -9.8484 -9.8484 -6.8819 -6.8819 -5.8914 -5.8914 -5.8537 -5.8537 5.0176 5.0176 5.4619 5.4619 5.6865 5.6865 7.0834 7.0834 7.0889 7.0889 8.0958 8.0958 8.1396 8.1396 8.5466 8.5466 10.0262 10.0262 14.3698 14.3698 14.4604 14.4604 14.8101 14.8101 16.2284 16.2284 k = 0.4405 0.5000-0.0000 ( 4464 PWs) bands (ev): -45.8746 -45.8746 -28.9733 -28.9733 -22.7273 -22.7273 -22.1238 -22.1238 -22.0426 -22.0426 -10.3239 -10.3239 -10.0082 -10.0082 -9.8482 -9.8482 -6.8839 -6.8839 -5.8790 -5.8790 -5.8498 -5.8498 4.9992 4.9992 5.4508 5.4508 5.6650 5.6650 7.0802 7.0802 7.0843 7.0843 8.1023 8.1023 8.1340 8.1340 8.5377 8.5377 10.0408 10.0408 14.3964 14.3964 14.4610 14.4610 14.8243 14.8243 16.2296 16.2296 k = 0.4524 0.5000-0.0000 ( 4468 PWs) bands (ev): -45.8746 -45.8746 -28.9732 -28.9732 -22.7277 -22.7277 -22.1244 -22.1244 -22.0427 -22.0427 -10.3239 -10.3239 -10.0083 -10.0083 -9.8480 -9.8480 -6.8855 -6.8855 -5.8692 -5.8692 -5.8461 -5.8461 4.9841 4.9841 5.4399 5.4399 5.6489 5.6489 7.0775 7.0775 7.0805 7.0805 8.1074 8.1074 8.1299 8.1299 8.5304 8.5304 10.0525 10.0525 14.4179 14.4179 14.4619 14.4619 14.8362 14.8362 16.2305 16.2305 k = 0.4643 0.5000-0.0000 ( 4476 PWs) bands (ev): -45.8745 -45.8745 -28.9731 -28.9731 -22.7280 -22.7280 -22.1250 -22.1250 -22.0428 -22.0428 -10.3239 -10.3239 -10.0083 -10.0083 -9.8479 -9.8479 -6.8868 -6.8868 -5.8621 -5.8621 -5.8426 -5.8426 4.9724 4.9724 5.4301 5.4301 5.6375 5.6375 7.0752 7.0752 7.0776 7.0776 8.1109 8.1109 8.1272 8.1272 8.5247 8.5247 10.0617 10.0617 14.4340 14.4340 14.4634 14.4634 14.8457 14.8457 16.2310 16.2310 k = 0.4762 0.5000-0.0000 ( 4472 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7283 -22.7283 -22.1253 -22.1253 -22.0429 -22.0429 -10.3239 -10.3239 -10.0083 -10.0083 -9.8478 -9.8478 -6.8877 -6.8877 -5.8576 -5.8576 -5.8395 -5.8395 4.9640 4.9640 5.4225 5.4225 5.6300 5.6300 7.0735 7.0735 7.0756 7.0756 8.1126 8.1126 8.1260 8.1260 8.5207 8.5207 10.0681 10.0681 14.4443 14.4443 14.4658 14.4658 14.8526 14.8526 16.2313 16.2313 k = 0.4881 0.5000-0.0000 ( 4468 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7284 -22.7284 -22.1256 -22.1256 -22.0430 -22.0430 -10.3240 -10.3240 -10.0084 -10.0084 -9.8477 -9.8477 -6.8882 -6.8882 -5.8551 -5.8551 -5.8374 -5.8374 4.9590 4.9590 5.4176 5.4176 5.6257 5.6257 7.0724 7.0724 7.0745 7.0745 8.1132 8.1132 8.1258 8.1258 8.5183 8.5183 10.0720 10.0720 14.4492 14.4492 14.4685 14.4685 14.8567 14.8567 16.2314 16.2314 k = 0.5000 0.5000-0.0000 ( 4468 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7285 -22.7285 -22.1257 -22.1257 -22.0430 -22.0430 -10.3240 -10.3240 -10.0084 -10.0084 -9.8477 -9.8477 -6.8884 -6.8884 -5.8543 -5.8543 -5.8366 -5.8366 4.9573 4.9573 5.4159 5.4159 5.6243 5.6243 7.0721 7.0721 7.0741 7.0741 8.1133 8.1133 8.1258 8.1258 8.5175 8.5175 10.0733 10.0733 14.4506 14.4506 14.4697 14.4697 14.8581 14.8581 16.2315 16.2315 k = 0.5000 0.5000-0.0000 ( 4468 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7285 -22.7285 -22.1257 -22.1257 -22.0430 -22.0430 -10.3240 -10.3240 -10.0084 -10.0084 -9.8477 -9.8477 -6.8884 -6.8884 -5.8543 -5.8543 -5.8366 -5.8366 4.9573 4.9573 5.4159 5.4159 5.6243 5.6243 7.0721 7.0721 7.0741 7.0741 8.1133 8.1133 8.1258 8.1258 8.5175 8.5175 10.0733 10.0733 14.4506 14.4506 14.4697 14.4697 14.8581 14.8581 16.2315 16.2315 k = 0.4915 0.4915-0.0000 ( 4468 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7284 -22.7284 -22.1256 -22.1256 -22.0430 -22.0430 -10.3240 -10.3240 -10.0084 -10.0084 -9.8477 -9.8477 -6.8882 -6.8882 -5.8551 -5.8551 -5.8374 -5.8374 4.9590 4.9590 5.4176 5.4176 5.6257 5.6257 7.0723 7.0723 7.0746 7.0746 8.1133 8.1133 8.1258 8.1258 8.5183 8.5183 10.0720 10.0720 14.4493 14.4493 14.4684 14.4684 14.8567 14.8567 16.2314 16.2314 k = 0.4831 0.4831-0.0000 ( 4474 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7283 -22.7283 -22.1253 -22.1253 -22.0429 -22.0429 -10.3239 -10.3239 -10.0083 -10.0083 -9.8478 -9.8478 -6.8877 -6.8877 -5.8575 -5.8575 -5.8397 -5.8397 4.9641 4.9641 5.4228 5.4228 5.6299 5.6299 7.0723 7.0723 7.0768 7.0768 8.1129 8.1129 8.1258 8.1258 8.5207 8.5207 10.0681 10.0681 14.4454 14.4454 14.4645 14.4645 14.8525 14.8525 16.2313 16.2313 k = 0.4746 0.4746-0.0000 ( 4474 PWs) bands (ev): -45.8745 -45.8745 -28.9731 -28.9731 -22.7280 -22.7280 -22.1250 -22.1250 -22.0428 -22.0428 -10.3239 -10.3239 -10.0083 -10.0083 -9.8479 -9.8479 -6.8868 -6.8868 -5.8616 -5.8616 -5.8433 -5.8433 4.9725 4.9725 5.4313 5.4313 5.6368 5.6368 7.0718 7.0718 7.0811 7.0811 8.1118 8.1118 8.1262 8.1262 8.5248 8.5248 10.0616 10.0616 14.4388 14.4388 14.4583 14.4583 14.8454 14.8454 16.2310 16.2310 k = 0.4661 0.4661-0.0000 ( 4462 PWs) bands (ev): -45.8746 -45.8746 -28.9732 -28.9732 -22.7277 -22.7277 -22.1244 -22.1244 -22.0427 -22.0427 -10.3239 -10.3239 -10.0083 -10.0083 -9.8480 -9.8480 -6.8855 -6.8855 -5.8676 -5.8676 -5.8481 -5.8481 4.9843 4.9843 5.4434 5.4434 5.6465 5.6465 7.0710 7.0710 7.0872 7.0872 8.1098 8.1098 8.1275 8.1275 8.5305 8.5305 10.0526 10.0526 14.4294 14.4294 14.4497 14.4497 14.8355 14.8355 16.2304 16.2304 k = 0.4576 0.4576-0.0000 ( 4462 PWs) bands (ev): -45.8746 -45.8746 -28.9733 -28.9733 -22.7272 -22.7272 -22.1237 -22.1237 -22.0426 -22.0426 -10.3238 -10.3238 -10.0082 -10.0082 -9.8482 -9.8482 -6.8840 -6.8840 -5.8757 -5.8757 -5.8539 -5.8539 4.9993 4.9993 5.4589 5.4589 5.6589 5.6589 7.0699 7.0699 7.0951 7.0951 8.1068 8.1068 8.1298 8.1298 8.5377 8.5377 10.0410 10.0410 14.4172 14.4172 14.4389 14.4389 14.8227 14.8227 16.2296 16.2296 k = 0.4492 0.4492-0.0000 ( 4464 PWs) bands (ev): -45.8746 -45.8746 -28.9734 -28.9734 -22.7267 -22.7267 -22.1229 -22.1229 -22.0424 -22.0424 -10.3237 -10.3237 -10.0081 -10.0081 -9.8485 -9.8485 -6.8821 -6.8821 -5.8859 -5.8859 -5.8604 -5.8604 5.0173 5.0173 5.4779 5.4779 5.6739 5.6739 7.0686 7.0686 7.1047 7.1047 8.1029 8.1029 8.1330 8.1330 8.5466 8.5466 10.0271 10.0271 14.4019 14.4019 14.4261 14.4261 14.8072 14.8072 16.2283 16.2283 k = 0.4407 0.4407-0.0000 ( 4468 PWs) bands (ev): -45.8747 -45.8747 -28.9736 -28.9736 -22.7261 -22.7261 -22.1219 -22.1219 -22.0422 -22.0422 -10.3236 -10.3236 -10.0079 -10.0079 -9.8487 -9.8487 -6.8801 -6.8801 -5.8982 -5.8982 -5.8676 -5.8676 5.0384 5.0384 5.5005 5.5005 5.6916 5.6916 7.0671 7.0671 7.1161 7.1161 8.0983 8.0983 8.1371 8.1371 8.5569 8.5569 10.0107 10.0107 14.3836 14.3836 14.4113 14.4113 14.7889 14.7889 16.2264 16.2264 k = 0.4322 0.4322-0.0000 ( 4444 PWs) bands (ev): -45.8747 -45.8747 -28.9738 -28.9738 -22.7254 -22.7254 -22.1208 -22.1208 -22.0420 -22.0420 -10.3235 -10.3235 -10.0077 -10.0077 -9.8490 -9.8490 -6.8780 -6.8780 -5.9125 -5.9125 -5.8756 -5.8756 5.0624 5.0624 5.5266 5.5266 5.7119 5.7119 7.0654 7.0654 7.1292 7.1292 8.0934 8.0934 8.1420 8.1420 8.5688 8.5688 9.9922 9.9922 14.3623 14.3623 14.3946 14.3946 14.7678 14.7678 16.2239 16.2239 k = 0.4237 0.4237-0.0000 ( 4444 PWs) bands (ev): -45.8748 -45.8748 -28.9740 -28.9740 -22.7245 -22.7245 -22.1195 -22.1195 -22.0417 -22.0417 -10.3233 -10.3233 -10.0074 -10.0074 -9.8493 -9.8493 -6.8758 -6.8758 -5.9287 -5.9287 -5.8844 -5.8844 5.0890 5.0890 5.5564 5.5564 5.7346 5.7346 7.0635 7.0635 7.1441 7.1441 8.0882 8.0882 8.1477 8.1477 8.5821 8.5821 9.9715 9.9715 14.3381 14.3381 14.3759 14.3759 14.7440 14.7440 16.2205 16.2205 k = 0.4153 0.4153-0.0000 ( 4452 PWs) bands (ev): -45.8749 -45.8749 -28.9742 -28.9742 -22.7237 -22.7237 -22.1181 -22.1181 -22.0414 -22.0414 -10.3231 -10.3231 -10.0070 -10.0070 -9.8496 -9.8496 -6.8736 -6.8736 -5.9465 -5.9465 -5.8939 -5.8939 5.1182 5.1182 5.5897 5.5897 5.7598 5.7598 7.0615 7.0615 7.1606 7.1606 8.0830 8.0830 8.1543 8.1543 8.5968 8.5968 9.9487 9.9487 14.3112 14.3112 14.3552 14.3552 14.7176 14.7176 16.2163 16.2163 k = 0.4068 0.4068-0.0000 ( 4466 PWs) bands (ev): -45.8749 -45.8749 -28.9745 -28.9745 -22.7227 -22.7227 -22.1165 -22.1165 -22.0411 -22.0411 -10.3228 -10.3228 -10.0065 -10.0065 -9.8499 -9.8499 -6.8715 -6.8715 -5.9658 -5.9658 -5.9043 -5.9043 5.1497 5.1497 5.6267 5.6267 5.7873 5.7873 7.0593 7.0593 7.1788 7.1788 8.0779 8.0779 8.1617 8.1617 8.6129 8.6129 9.9240 9.9240 14.2815 14.2815 14.3325 14.3325 14.6885 14.6885 16.2110 16.2110 k = 0.3983 0.3983-0.0000 ( 4466 PWs) bands (ev): -45.8750 -45.8750 -28.9747 -28.9747 -22.7216 -22.7216 -22.1149 -22.1149 -22.0407 -22.0407 -10.3225 -10.3225 -10.0059 -10.0059 -9.8503 -9.8503 -6.8697 -6.8697 -5.9865 -5.9865 -5.9154 -5.9154 5.1834 5.1834 5.6674 5.6674 5.8170 5.8170 7.0570 7.0570 7.1987 7.1987 8.0734 8.0734 8.1699 8.1699 8.6304 8.6304 9.8976 9.8976 14.2493 14.2493 14.3077 14.3077 14.6569 14.6569 16.2047 16.2047 k = 0.3898 0.3898-0.0000 ( 4462 PWs) bands (ev): -45.8751 -45.8751 -28.9750 -28.9750 -22.7205 -22.7205 -22.1131 -22.1131 -22.0403 -22.0403 -10.3221 -10.3221 -10.0052 -10.0052 -9.8506 -9.8506 -6.8682 -6.8682 -6.0085 -6.0085 -5.9272 -5.9272 5.2192 5.2192 5.7117 5.7117 5.8489 5.8489 7.0547 7.0547 7.2203 7.2203 8.0694 8.0694 8.1790 8.1790 8.6491 8.6491 9.8695 9.8695 14.2145 14.2145 14.2810 14.2810 14.6229 14.6229 16.1972 16.1972 k = 0.3814 0.3814-0.0000 ( 4454 PWs) bands (ev): -45.8752 -45.8752 -28.9753 -28.9753 -22.7193 -22.7193 -22.1112 -22.1112 -22.0399 -22.0399 -10.3216 -10.3216 -10.0044 -10.0044 -9.8509 -9.8509 -6.8671 -6.8671 -6.0315 -6.0315 -5.9398 -5.9398 5.2568 5.2568 5.7596 5.7596 5.8828 5.8828 7.0523 7.0523 7.2435 7.2435 8.0663 8.0663 8.1890 8.1890 8.6690 8.6690 9.8400 9.8400 14.1774 14.1774 14.2522 14.2522 14.5866 14.5866 16.1884 16.1884 k = 0.3729 0.3729-0.0000 ( 4450 PWs) bands (ev): -45.8753 -45.8753 -28.9757 -28.9757 -22.7180 -22.7180 -22.1091 -22.1091 -22.0395 -22.0395 -10.3210 -10.3210 -10.0033 -10.0033 -9.8512 -9.8512 -6.8666 -6.8666 -6.0553 -6.0553 -5.9531 -5.9531 5.2961 5.2961 5.8112 5.8112 5.9186 5.9186 7.0498 7.0498 7.2683 7.2683 8.0643 8.0643 8.2000 8.2000 8.6901 8.6901 9.8091 9.8091 14.1380 14.1380 14.2215 14.2215 14.5480 14.5480 16.1784 16.1784 k = 0.3644 0.3644-0.0000 ( 4458 PWs) bands (ev): -45.8754 -45.8754 -28.9760 -28.9760 -22.7167 -22.7167 -22.1070 -22.1070 -22.0390 -22.0390 -10.3203 -10.3203 -10.0022 -10.0022 -9.8515 -9.8515 -6.8669 -6.8669 -6.0799 -6.0799 -5.9670 -5.9670 5.3369 5.3369 5.8662 5.8662 5.9562 5.9562 7.0473 7.0473 7.2947 7.2947 8.0636 8.0636 8.2119 8.2119 8.7123 8.7123 9.7771 9.7771 14.0965 14.0965 14.1887 14.1887 14.5072 14.5072 16.1672 16.1672 k = 0.3559 0.3559-0.0000 ( 4454 PWs) bands (ev): -45.8755 -45.8755 -28.9764 -28.9764 -22.7153 -22.7153 -22.1048 -22.1048 -22.0386 -22.0386 -10.3195 -10.3195 -10.0008 -10.0008 -9.8518 -9.8518 -6.8680 -6.8680 -6.1049 -6.1049 -5.9816 -5.9816 5.3791 5.3791 5.9246 5.9246 5.9954 5.9954 7.0448 7.0448 7.3227 7.3227 8.0644 8.0644 8.2249 8.2249 8.7356 8.7356 9.7441 9.7441 14.0530 14.0530 14.1540 14.1540 14.4644 14.4644 16.1545 16.1546 k = 0.3475 0.3475-0.0000 ( 4454 PWs) bands (ev): -45.8756 -45.8756 -28.9767 -28.9767 -22.7138 -22.7138 -22.1024 -22.1024 -22.0380 -22.0380 -10.3186 -10.3186 -9.9992 -9.9992 -9.8520 -9.8520 -6.8702 -6.8702 -6.1302 -6.1302 -5.9967 -5.9967 5.4225 5.4225 5.9863 5.9863 6.0362 6.0362 7.0423 7.0423 7.3522 7.3522 8.0670 8.0670 8.2390 8.2390 8.7598 8.7598 9.7102 9.7102 14.0075 14.0075 14.1173 14.1173 14.4197 14.4197 16.1406 16.1406 k = 0.3390 0.3390-0.0000 ( 4446 PWs) bands (ev): -45.8757 -45.8757 -28.9771 -28.9771 -22.7123 -22.7123 -22.1000 -22.1000 -22.0375 -22.0375 -10.3176 -10.3176 -9.9975 -9.9975 -9.8522 -9.8522 -6.8737 -6.8737 -6.1555 -6.1555 -6.0124 -6.0124 5.4672 5.4672 6.0507 6.0507 6.0788 6.0788 7.0398 7.0398 7.3832 7.3832 8.0715 8.0715 8.2542 8.2542 8.7850 8.7850 9.6758 9.6758 13.9602 13.9602 14.0787 14.0787 14.3733 14.3733 16.1254 16.1254 k = 0.3305 0.3305-0.0000 ( 4446 PWs) bands (ev): -45.8758 -45.8758 -28.9775 -28.9775 -22.7108 -22.7108 -22.0975 -22.0975 -22.0370 -22.0370 -10.3164 -10.3164 -9.9955 -9.9955 -9.8524 -9.8524 -6.8785 -6.8785 -6.1806 -6.1806 -6.0285 -6.0285 5.5128 5.5128 6.1140 6.1140 6.1266 6.1266 7.0374 7.0374 7.4157 7.4157 8.0782 8.0782 8.2707 8.2707 8.8111 8.8111 9.6409 9.6409 13.9113 13.9113 14.0383 14.0383 14.3251 14.3251 16.1087 16.1087 k = 0.3220 0.3220-0.0000 ( 4446 PWs) bands (ev): -45.8759 -45.8759 -28.9779 -28.9779 -22.7092 -22.7092 -22.0950 -22.0950 -22.0364 -22.0364 -10.3150 -10.3150 -9.9933 -9.9933 -9.8525 -9.8525 -6.8848 -6.8848 -6.2054 -6.2054 -6.0451 -6.0451 5.5593 5.5593 6.1626 6.1626 6.1930 6.1930 7.0350 7.0350 7.4496 7.4496 8.0872 8.0872 8.2884 8.2884 8.8380 8.8380 9.6057 9.6057 13.8609 13.8609 13.9960 13.9960 14.2754 14.2754 16.0908 16.0908 k = 0.3136 0.3136-0.0000 ( 4454 PWs) bands (ev): -45.8760 -45.8760 -28.9783 -28.9783 -22.7075 -22.7075 -22.0923 -22.0923 -22.0358 -22.0358 -10.3135 -10.3135 -9.9909 -9.9909 -9.8526 -9.8526 -6.8929 -6.8929 -6.2295 -6.2295 -6.0621 -6.0621 5.6067 5.6067 6.2078 6.2078 6.2663 6.2663 7.0327 7.0327 7.4849 7.4849 8.0988 8.0988 8.3075 8.3075 8.8657 8.8657 9.5704 9.5704 13.8090 13.8090 13.9519 13.9519 14.2242 14.2242 16.0715 16.0715 k = 0.3051 0.3051-0.0000 ( 4454 PWs) bands (ev): -45.8761 -45.8761 -28.9788 -28.9788 -22.7059 -22.7059 -22.0896 -22.0896 -22.0352 -22.0352 -10.3118 -10.3118 -9.9883 -9.9883 -9.8526 -9.8526 -6.9029 -6.9029 -6.2528 -6.2528 -6.0794 -6.0794 5.6549 5.6549 6.2530 6.2530 6.3425 6.3425 7.0304 7.0304 7.5216 7.5216 8.1131 8.1131 8.3280 8.3280 8.8940 8.8940 9.5352 9.5352 13.7560 13.7560 13.9062 13.9062 14.1716 14.1716 16.0509 16.0509 k = 0.2966 0.2966-0.0000 ( 4464 PWs) bands (ev): -45.8763 -45.8763 -28.9792 -28.9792 -22.7042 -22.7042 -22.0869 -22.0869 -22.0346 -22.0346 -10.3099 -10.3099 -9.9854 -9.9854 -9.8526 -9.8526 -6.9149 -6.9149 -6.2750 -6.2750 -6.0970 -6.0970 5.7036 5.7036 6.2984 6.2984 6.4213 6.4213 7.0283 7.0283 7.5596 7.5596 8.1302 8.1302 8.3499 8.3499 8.9230 8.9230 9.5003 9.5003 13.7018 13.7018 13.8587 13.8587 14.1178 14.1178 16.0289 16.0289 k = 0.2881 0.2881-0.0000 ( 4466 PWs) bands (ev): -45.8764 -45.8764 -28.9796 -28.9796 -22.7025 -22.7025 -22.0841 -22.0841 -22.0339 -22.0339 -10.3078 -10.3078 -9.9823 -9.9823 -9.8525 -9.8525 -6.9289 -6.9289 -6.2961 -6.2961 -6.1148 -6.1148 5.7529 5.7529 6.3437 6.3437 6.5024 6.5024 7.0262 7.0262 7.5989 7.5989 8.1502 8.1502 8.3733 8.3733 8.9526 8.9526 9.4659 9.4659 13.6466 13.6466 13.8097 13.8097 14.0629 14.0629 16.0055 16.0055 k = 0.2797 0.2797-0.0000 ( 4466 PWs) bands (ev): -45.8765 -45.8765 -28.9801 -28.9801 -22.7007 -22.7007 -22.0812 -22.0812 -22.0333 -22.0333 -10.3055 -10.3055 -9.9790 -9.9790 -9.8524 -9.8524 -6.9451 -6.9451 -6.3158 -6.3158 -6.1329 -6.1329 5.8027 5.8027 6.3887 6.3887 6.5855 6.5855 7.0243 7.0243 7.6394 7.6394 8.1734 8.1734 8.3984 8.3984 8.9827 8.9827 9.4321 9.4321 13.5906 13.5906 13.7591 13.7591 14.0069 14.0069 15.9808 15.9808 k = 0.2712 0.2712-0.0000 ( 4468 PWs) bands (ev): -45.8766 -45.8766 -28.9805 -28.9805 -22.6990 -22.6990 -22.0784 -22.0784 -22.0326 -22.0326 -10.3030 -10.3030 -9.9754 -9.9754 -9.8521 -9.8521 -6.9634 -6.9634 -6.3342 -6.3342 -6.1511 -6.1511 5.8529 5.8529 6.4333 6.4333 6.6704 6.6704 7.0224 7.0224 7.6810 7.6810 8.1997 8.1997 8.4251 8.4251 9.0132 9.0132 9.3992 9.3992 13.5339 13.5339 13.7071 13.7071 13.9499 13.9499 15.9547 15.9547 k = 0.2627 0.2627-0.0000 ( 4456 PWs) bands (ev): -45.8768 -45.8768 -28.9810 -28.9810 -22.6973 -22.6973 -22.0755 -22.0755 -22.0319 -22.0319 -10.3003 -10.3003 -9.9716 -9.9716 -9.8519 -9.8519 -6.9837 -6.9837 -6.3511 -6.3511 -6.1693 -6.1693 5.9033 5.9033 6.4772 6.4772 6.7569 6.7569 7.0207 7.0207 7.7238 7.7238 8.2292 8.2292 8.4535 8.4535 9.0442 9.0442 9.3673 9.3673 13.4767 13.4767 13.6537 13.6537 13.8919 13.8919 15.9271 15.9271 k = 0.2542 0.2542-0.0000 ( 4466 PWs) bands (ev): -45.8769 -45.8769 -28.9814 -28.9814 -22.6955 -22.6955 -22.0726 -22.0726 -22.0312 -22.0312 -10.2974 -10.2974 -9.9676 -9.9676 -9.8515 -9.8515 -7.0060 -7.0060 -6.3667 -6.3667 -6.1876 -6.1876 5.9539 5.9539 6.5202 6.5202 6.8448 6.8448 7.0191 7.0191 7.7675 7.7675 8.2620 8.2620 8.4835 8.4835 9.0754 9.0754 9.3367 9.3367 13.4190 13.4190 13.5991 13.5991 13.8332 13.8332 15.8982 15.8982 k = 0.2458 0.2458-0.0000 ( 4462 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6938 -22.6938 -22.0697 -22.0697 -22.0305 -22.0305 -10.2944 -10.2944 -9.9634 -9.9634 -9.8511 -9.8511 -7.0302 -7.0302 -6.3809 -6.3809 -6.2059 -6.2059 6.0047 6.0047 6.5619 6.5619 6.9340 6.9340 7.0176 7.0176 7.8123 7.8123 8.2981 8.2981 8.5152 8.5152 9.1069 9.1069 9.3075 9.3075 13.3611 13.3611 13.5433 13.5433 13.7737 13.7737 15.8677 15.8677 k = 0.2373 0.2373-0.0000 ( 4450 PWs) bands (ev): -45.8772 -45.8772 -28.9823 -28.9823 -22.6921 -22.6921 -22.0669 -22.0669 -22.0298 -22.0298 -10.2911 -10.2911 -9.9589 -9.9589 -9.8506 -9.8506 -7.0559 -7.0559 -6.3939 -6.3939 -6.2242 -6.2242 6.0554 6.0554 6.6023 6.6023 7.0161 7.0161 7.0242 7.0242 7.8579 7.8579 8.3374 8.3374 8.5485 8.5485 9.1387 9.1387 9.2800 9.2800 13.3031 13.3031 13.4864 13.4864 13.7134 13.7134 15.8357 15.8357 k = 0.2288 0.2288-0.0000 ( 4456 PWs) bands (ev): -45.8773 -45.8773 -28.9827 -28.9827 -22.6903 -22.6903 -22.0640 -22.0640 -22.0292 -22.0292 -10.2877 -10.2877 -9.9543 -9.9543 -9.8501 -9.8501 -7.0832 -7.0832 -6.4057 -6.4057 -6.2423 -6.2423 6.1060 6.1060 6.6410 6.6410 7.0149 7.0149 7.1150 7.1150 7.9043 7.9043 8.3799 8.3799 8.5833 8.5833 9.1705 9.1705 9.2544 9.2544 13.2451 13.2451 13.4286 13.4286 13.6525 13.6525 15.8020 15.8020 k = 0.2203 0.2203-0.0000 ( 4456 PWs) bands (ev): -45.8774 -45.8774 -28.9832 -28.9832 -22.6886 -22.6886 -22.0611 -22.0611 -22.0285 -22.0285 -10.2841 -10.2841 -9.9494 -9.9494 -9.8494 -9.8494 -7.1116 -7.1116 -6.4165 -6.4165 -6.2603 -6.2603 6.1565 6.1565 6.6779 6.6779 7.0138 7.0138 7.2064 7.2064 7.9514 7.9514 8.4257 8.4257 8.6194 8.6194 9.2022 9.2022 9.2313 9.2313 13.1873 13.1873 13.3700 13.3700 13.5909 13.5909 15.7667 15.7667 k = 0.2119 0.2119-0.0000 ( 4469 PWs) bands (ev): -45.8776 -45.8776 -28.9836 -28.9836 -22.6870 -22.6870 -22.0583 -22.0583 -22.0278 -22.0278 -10.2804 -10.2804 -9.9443 -9.9443 -9.8488 -9.8488 -7.1410 -7.1410 -6.4263 -6.4263 -6.2780 -6.2780 6.2066 6.2066 6.7129 6.7129 7.0127 7.0127 7.2982 7.2982 7.9991 7.9991 8.4744 8.4744 8.6564 8.6564 9.2096 9.2096 9.2351 9.2351 13.1298 13.1298 13.3107 13.3107 13.5287 13.5287 15.7295 15.7296 k = 0.2034 0.2034-0.0000 ( 4467 PWs) bands (ev): -45.8777 -45.8777 -28.9840 -28.9840 -22.6853 -22.6853 -22.0555 -22.0555 -22.0271 -22.0271 -10.2765 -10.2765 -9.9391 -9.9391 -9.8480 -9.8480 -7.1712 -7.1712 -6.4354 -6.4354 -6.2955 -6.2955 6.2564 6.2564 6.7458 6.7458 7.0119 7.0119 7.3902 7.3902 8.0474 8.0474 8.5260 8.5260 8.6940 8.6940 9.1921 9.1921 9.2666 9.2666 13.0727 13.0727 13.2509 13.2509 13.4660 13.4660 15.6906 15.6906 k = 0.1949 0.1949-0.0000 ( 4467 PWs) bands (ev): -45.8778 -45.8778 -28.9844 -28.9844 -22.6837 -22.6837 -22.0528 -22.0528 -22.0264 -22.0264 -10.2726 -10.2726 -9.9337 -9.9337 -9.8472 -9.8472 -7.2019 -7.2019 -6.4438 -6.4438 -6.3127 -6.3127 6.3057 6.3057 6.7765 6.7765 7.0111 7.0111 7.4820 7.4820 8.0960 8.0960 8.5804 8.5804 8.7314 8.7314 9.1781 9.1781 9.2983 9.2983 13.0163 13.0163 13.1908 13.1908 13.4027 13.4027 15.6497 15.6498 k = 0.1864 0.1864-0.0000 ( 4465 PWs) bands (ev): -45.8779 -45.8779 -28.9848 -28.9848 -22.6821 -22.6821 -22.0501 -22.0501 -22.0257 -22.0257 -10.2685 -10.2685 -9.9281 -9.9281 -9.8464 -9.8464 -7.2330 -7.2330 -6.4515 -6.4515 -6.3296 -6.3296 6.3543 6.3543 6.8049 6.8049 7.0104 7.0104 7.5735 7.5735 8.1449 8.1449 8.6373 8.6373 8.7678 8.7678 9.1685 9.1685 9.3299 9.3299 12.9605 12.9605 13.1304 13.1304 13.3390 13.3390 15.6070 15.6070 k = 0.1780 0.1780-0.0000 ( 4459 PWs) bands (ev): -45.8780 -45.8780 -28.9852 -28.9852 -22.6806 -22.6806 -22.0475 -22.0475 -22.0251 -22.0251 -10.2645 -10.2645 -9.9224 -9.9224 -9.8455 -9.8455 -7.2641 -7.2641 -6.4588 -6.4588 -6.3460 -6.3460 6.4023 6.4023 6.8309 6.8309 7.0099 7.0099 7.6645 7.6645 8.1940 8.1940 8.6966 8.6966 8.8019 8.8019 9.1646 9.1646 9.3611 9.3611 12.9057 12.9057 13.0700 13.0700 13.2748 13.2748 15.5626 15.5626 k = 0.1695 0.1695-0.0000 ( 4457 PWs) bands (ev): -45.8782 -45.8782 -28.9856 -28.9856 -22.6791 -22.6791 -22.0449 -22.0449 -22.0244 -22.0244 -10.2604 -10.2604 -9.9165 -9.9165 -9.8445 -9.8445 -7.2952 -7.2952 -6.4656 -6.4656 -6.3621 -6.3621 6.4494 6.4494 6.8547 6.8547 7.0095 7.0095 7.7547 7.7547 8.2430 8.2430 8.7578 8.7578 8.8323 8.8323 9.1675 9.1675 9.3920 9.3920 12.8519 12.8519 13.0098 13.0098 13.2102 13.2102 15.5165 15.5171 k = 0.1610 0.1610-0.0000 ( 4457 PWs) bands (ev): -45.8783 -45.8783 -28.9860 -28.9860 -22.6777 -22.6777 -22.0424 -22.0424 -22.0238 -22.0238 -10.2562 -10.2562 -9.9106 -9.9106 -9.8435 -9.8435 -7.3260 -7.3260 -6.4721 -6.4721 -6.3776 -6.3776 6.4956 6.4956 6.8761 6.8761 7.0093 7.0093 7.8438 7.8438 8.2919 8.2919 8.8206 8.8206 8.8577 8.8577 9.1785 9.1785 9.4224 9.4224 12.7993 12.7993 12.9499 12.9499 13.1454 13.1454 15.4692 15.4693 k = 0.1525 0.1525-0.0000 ( 4459 PWs) bands (ev): -45.8784 -45.8784 -28.9863 -28.9863 -22.6763 -22.6763 -22.0400 -22.0400 -22.0232 -22.0232 -10.2522 -10.2522 -9.9046 -9.9046 -9.8425 -9.8425 -7.3564 -7.3564 -6.4782 -6.4782 -6.3926 -6.3926 6.5406 6.5406 6.8953 6.8953 7.0092 7.0092 7.9317 7.9317 8.3404 8.3404 8.8736 8.8736 8.8881 8.8881 9.1981 9.1981 9.4523 9.4523 12.7480 12.7480 12.8906 12.8906 13.0803 13.0803 15.4211 15.4211 k = 0.1441 0.1441-0.0000 ( 4467 PWs) bands (ev): -45.8785 -45.8785 -28.9867 -28.9867 -22.6749 -22.6749 -22.0377 -22.0377 -22.0226 -22.0226 -10.2481 -10.2481 -9.8985 -9.8985 -9.8415 -9.8415 -7.3862 -7.3862 -6.4839 -6.4839 -6.4070 -6.4070 6.5844 6.5844 6.9122 6.9122 7.0092 7.0092 8.0179 8.0179 8.3884 8.3884 8.8882 8.8882 8.9520 8.9520 9.2260 9.2260 9.4816 9.4816 12.6981 12.6981 12.8321 12.8321 13.0152 13.0152 15.3724 15.3724 k = 0.1356 0.1356-0.0000 ( 4451 PWs) bands (ev): -45.8786 -45.8786 -28.9870 -28.9870 -22.6736 -22.6736 -22.0355 -22.0355 -22.0220 -22.0220 -10.2442 -10.2442 -9.8925 -9.8925 -9.8405 -9.8405 -7.4152 -7.4152 -6.4894 -6.4894 -6.4209 -6.4209 6.6269 6.6269 6.9271 6.9271 7.0094 7.0094 8.1023 8.1023 8.4358 8.4358 8.8963 8.8963 9.0183 9.0183 9.2607 9.2607 9.5101 9.5101 12.6499 12.6499 12.7747 12.7747 12.9501 12.9501 15.3254 15.3579 k = 0.1271 0.1271-0.0000 ( 4447 PWs) bands (ev): -45.8787 -45.8787 -28.9873 -28.9873 -22.6724 -22.6724 -22.0334 -22.0334 -22.0214 -22.0214 -10.2403 -10.2403 -9.8864 -9.8864 -9.8394 -9.8394 -7.4433 -7.4433 -6.4946 -6.4946 -6.4341 -6.4341 6.6678 6.6678 6.9400 6.9400 7.0098 7.0098 8.1845 8.1845 8.4822 8.4822 8.9005 8.9005 9.0851 9.0851 9.3004 9.3004 9.5378 9.5378 12.6035 12.6035 12.7185 12.7185 12.8852 12.8852 15.2756 15.2757 k = 0.1186 0.1186-0.0000 ( 4463 PWs) bands (ev): -45.8788 -45.8788 -28.9876 -28.9876 -22.6713 -22.6713 -22.0314 -22.0314 -22.0209 -22.0209 -10.2366 -10.2366 -9.8805 -9.8805 -9.8384 -9.8384 -7.4703 -7.4703 -6.4996 -6.4996 -6.4466 -6.4466 6.7069 6.7069 6.9509 6.9509 7.0103 7.0103 8.2642 8.2642 8.5274 8.5274 8.9022 8.9022 9.1518 9.1518 9.3433 9.3433 9.5646 9.5646 12.5590 12.5590 12.6640 12.6640 12.8208 12.8208 15.2284 15.2302 k = 0.1102 0.1102-0.0000 ( 4467 PWs) bands (ev): -45.8789 -45.8789 -28.9879 -28.9879 -22.6702 -22.6702 -22.0295 -22.0295 -22.0204 -22.0204 -10.2331 -10.2331 -9.8746 -9.8746 -9.8374 -9.8374 -7.4961 -7.4961 -6.5042 -6.5042 -6.4584 -6.4584 6.7443 6.7443 6.9602 6.9602 7.0111 7.0111 8.3409 8.3409 8.5713 8.5713 8.9025 8.9025 9.2180 9.2180 9.3882 9.3882 9.5903 9.5903 12.5166 12.5166 12.6112 12.6112 12.7571 12.7571 15.1826 15.1827 k = 0.1017 0.1017-0.0000 ( 4467 PWs) bands (ev): -45.8790 -45.8790 -28.9882 -28.9882 -22.6692 -22.6692 -22.0277 -22.0277 -22.0199 -22.0199 -10.2297 -10.2297 -9.8689 -9.8689 -9.8364 -9.8364 -7.5206 -7.5206 -6.5086 -6.5086 -6.4695 -6.4695 6.7796 6.7796 6.9680 6.9680 7.0120 7.0120 8.4144 8.4144 8.6135 8.6135 8.9019 8.9019 9.2831 9.2831 9.4336 9.4336 9.6149 9.6149 12.4764 12.4764 12.5606 12.5606 12.6946 12.6946 15.1386 15.1387 k = 0.0932 0.0932-0.0000 ( 4457 PWs) bands (ev): -45.8790 -45.8790 -28.9884 -28.9884 -22.6682 -22.6682 -22.0261 -22.0261 -22.0195 -22.0195 -10.2265 -10.2265 -9.8634 -9.8634 -9.8354 -9.8354 -7.5436 -7.5436 -6.5128 -6.5128 -6.4798 -6.4798 6.8126 6.8126 6.9744 6.9744 7.0132 7.0132 8.4843 8.4843 8.6538 8.6538 8.9009 8.9009 9.3466 9.3466 9.4788 9.4788 9.6383 9.6383 12.4387 12.4387 12.5125 12.5125 12.6335 12.6335 15.0968 15.1057 k = 0.0847 0.0847-0.0000 ( 4457 PWs) bands (ev): -45.8791 -45.8791 -28.9886 -28.9886 -22.6674 -22.6674 -22.0245 -22.0245 -22.0191 -22.0191 -10.2236 -10.2236 -9.8581 -9.8581 -9.8345 -9.8345 -7.5651 -7.5651 -6.5166 -6.5166 -6.4893 -6.4893 6.8432 6.8432 6.9797 6.9797 7.0144 7.0144 8.5500 8.5500 8.6920 8.6920 8.8998 8.8998 9.4079 9.4079 9.5229 9.5229 9.6603 9.6603 12.4034 12.4034 12.4670 12.4670 12.5743 12.5743 15.0574 15.0576 k = 0.0763 0.0763-0.0000 ( 4459 PWs) bands (ev): -45.8792 -45.8792 -28.9888 -28.9888 -22.6666 -22.6666 -22.0231 -22.0231 -22.0187 -22.0187 -10.2208 -10.2208 -9.8532 -9.8532 -9.8336 -9.8336 -7.5849 -7.5849 -6.5201 -6.5201 -6.4980 -6.4980 6.8711 6.8711 6.9841 6.9841 7.0157 7.0157 8.6112 8.6112 8.7277 8.7277 8.8988 8.8988 9.4662 9.4662 9.5651 9.5651 9.6809 9.6809 12.3709 12.3709 12.4247 12.4247 12.5177 12.5177 15.0209 15.0209 k = 0.0678 0.0678-0.0000 ( 4451 PWs) bands (ev): -45.8792 -45.8792 -28.9890 -28.9890 -22.6659 -22.6659 -22.0219 -22.0219 -22.0184 -22.0184 -10.2184 -10.2184 -9.8485 -9.8485 -9.8328 -9.8328 -7.6029 -7.6029 -6.5233 -6.5233 -6.5058 -6.5058 6.8961 6.8961 6.9882 6.9882 7.0170 7.0170 8.6675 8.6675 8.7606 8.7606 8.8979 8.8979 9.5208 9.5208 9.6050 9.6050 9.7000 9.7000 12.3412 12.3412 12.3857 12.3857 12.4643 12.4643 14.9874 14.9875 k = 0.0593 0.0593-0.0000 ( 4449 PWs) bands (ev): -45.8793 -45.8793 -28.9892 -28.9892 -22.6652 -22.6652 -22.0208 -22.0208 -22.0181 -22.0181 -10.2162 -10.2162 -9.8443 -9.8443 -9.8321 -9.8321 -7.6190 -7.6190 -6.5262 -6.5262 -6.5128 -6.5128 6.9177 6.9177 6.9921 6.9921 7.0182 7.0182 8.7183 8.7183 8.7905 8.7905 8.8971 8.8971 9.5709 9.5709 9.6421 9.6421 9.7176 9.7176 12.3144 12.3144 12.3504 12.3504 12.4147 12.4147 14.9573 14.9573 k = 0.0508 0.0508-0.0000 ( 4457 PWs) bands (ev): -45.8793 -45.8793 -28.9893 -28.9893 -22.6647 -22.6647 -22.0198 -22.0198 -22.0178 -22.0178 -10.2142 -10.2142 -9.8406 -9.8406 -9.8315 -9.8315 -7.6332 -7.6332 -6.5287 -6.5287 -6.5188 -6.5188 6.9356 6.9356 6.9964 6.9964 7.0193 7.0193 8.7633 8.7633 8.8171 8.8171 8.8966 8.8966 9.6153 9.6153 9.6759 9.6759 9.7335 9.7335 12.2906 12.2906 12.3189 12.3189 12.3699 12.3699 14.9308 14.9308 k = 0.0424 0.0424-0.0000 ( 4445 PWs) bands (ev): -45.8794 -45.8794 -28.9894 -28.9894 -22.6642 -22.6642 -22.0190 -22.0190 -22.0176 -22.0176 -10.2126 -10.2126 -9.8373 -9.8373 -9.8309 -9.8309 -7.6453 -7.6453 -6.5308 -6.5308 -6.5240 -6.5240 6.9494 6.9494 7.0014 7.0014 7.0202 7.0202 8.8020 8.8020 8.8402 8.8402 8.8963 8.8963 9.6530 9.6530 9.7064 9.7064 9.7479 9.7479 12.2699 12.2699 12.2915 12.2915 12.3307 12.3307 14.9080 14.9080 k = 0.0339 0.0339-0.0000 ( 4441 PWs) bands (ev): -45.8794 -45.8794 -28.9895 -28.9895 -22.6638 -22.6638 -22.0183 -22.0183 -22.0174 -22.0174 -10.2112 -10.2112 -9.8346 -9.8346 -9.8304 -9.8304 -7.6553 -7.6553 -6.5326 -6.5326 -6.5282 -6.5282 6.9591 6.9591 7.0071 7.0071 7.0210 7.0210 8.8340 8.8340 8.8593 8.8593 8.8964 8.8964 9.6832 9.6832 9.7331 9.7331 9.7606 9.7606 12.2525 12.2525 12.2681 12.2681 12.2983 12.2983 14.8891 14.8891 k = 0.0254 0.0254-0.0000 ( 4433 PWs) bands (ev): -45.8794 -45.8794 -28.9896 -28.9896 -22.6635 -22.6635 -22.0177 -22.0177 -22.0172 -22.0172 -10.2101 -10.2101 -9.8324 -9.8324 -9.8301 -9.8301 -7.6631 -7.6631 -6.5340 -6.5340 -6.5315 -6.5315 6.9653 6.9653 7.0129 7.0129 7.0215 7.0215 8.8588 8.8588 8.8741 8.8741 8.8973 8.8973 9.7055 9.7055 9.7555 9.7555 9.7713 9.7713 12.2384 12.2384 12.2484 12.2484 12.2739 12.2739 14.8743 14.8743 k = 0.0169 0.0169-0.0000 ( 4437 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6633 -22.6633 -22.0174 -22.0174 -22.0171 -22.0171 -10.2094 -10.2094 -9.8308 -9.8308 -9.8298 -9.8298 -7.6688 -7.6688 -6.5350 -6.5350 -6.5339 -6.5339 6.9690 6.9690 7.0178 7.0178 7.0219 7.0219 8.8760 8.8760 8.8837 8.8837 8.8997 8.8997 9.7204 9.7204 9.7726 9.7726 9.7797 9.7797 12.2279 12.2279 12.2329 12.2329 12.2575 12.2575 14.8636 14.8636 k = 0.0085 0.0085-0.0000 ( 4453 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6632 -22.6632 -22.0171 -22.0171 -22.0171 -22.0171 -10.2089 -10.2089 -9.8299 -9.8299 -9.8296 -9.8296 -7.6722 -7.6722 -6.5356 -6.5356 -6.5353 -6.5353 6.9710 6.9710 7.0211 7.0211 7.0221 7.0221 8.8858 8.8858 8.8879 8.8879 8.9035 8.9035 9.7289 9.7289 9.7832 9.7832 9.7850 9.7850 12.2214 12.2214 12.2228 12.2228 12.2484 12.2484 14.8572 14.8572 k = 0.0000 0.0000 0.0000 ( 4457 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6632 -22.6632 -22.0171 -22.0171 -22.0171 -22.0171 -10.2088 -10.2088 -9.8296 -9.8296 -9.8296 -9.8296 -7.6733 -7.6733 -6.5358 -6.5358 -6.5358 -6.5358 6.9715 6.9715 7.0222 7.0222 7.0222 7.0222 8.8889 8.8889 8.8889 8.8889 8.9053 8.9053 9.7316 9.7316 9.7869 9.7869 9.7869 9.7869 12.2192 12.2192 12.2192 12.2192 12.2455 12.2455 14.8550 14.8550 k = 0.0000 0.0000 0.0000 ( 4457 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6632 -22.6632 -22.0171 -22.0171 -22.0171 -22.0171 -10.2088 -10.2088 -9.8296 -9.8296 -9.8296 -9.8296 -7.6733 -7.6733 -6.5358 -6.5358 -6.5358 -6.5358 6.9715 6.9715 7.0222 7.0222 7.0222 7.0222 8.8889 8.8889 8.8889 8.8889 8.9053 8.9053 9.7316 9.7316 9.7869 9.7869 9.7869 9.7869 12.2192 12.2192 12.2192 12.2192 12.2455 12.2455 14.8550 14.8550 k = 0.0069 0.0069 0.0069 ( 4451 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6632 -22.6632 -22.0171 -22.0171 -22.0171 -22.0171 -10.2089 -10.2089 -9.8299 -9.8299 -9.8297 -9.8297 -7.6722 -7.6722 -6.5355 -6.5355 -6.5355 -6.5355 6.9710 6.9710 7.0211 7.0211 7.0221 7.0221 8.8856 8.8856 8.8879 8.8879 8.9035 8.9035 9.7289 9.7289 9.7836 9.7836 9.7846 9.7846 12.2219 12.2219 12.2224 12.2224 12.2484 12.2484 14.8573 14.8573 k = 0.0139 0.0139 0.0139 ( 4433 PWs) bands (ev): -45.8794 -45.8794 -28.9897 -28.9897 -22.6633 -22.6633 -22.0173 -22.0173 -22.0172 -22.0172 -10.2094 -10.2094 -9.8307 -9.8307 -9.8299 -9.8299 -7.6687 -7.6687 -6.5345 -6.5345 -6.5344 -6.5344 6.9690 6.9690 7.0179 7.0179 7.0218 7.0218 8.8759 8.8759 8.8825 8.8825 8.9008 8.9008 9.7206 9.7206 9.7740 9.7740 9.7777 9.7777 12.2297 12.2297 12.2318 12.2318 12.2571 12.2571 14.8642 14.8642 k = 0.0208 0.0208 0.0208 ( 4433 PWs) bands (ev): -45.8794 -45.8794 -28.9896 -28.9896 -22.6635 -22.6635 -22.0175 -22.0175 -22.0175 -22.0175 -10.2102 -10.2102 -9.8321 -9.8321 -9.8304 -9.8304 -7.6631 -7.6631 -6.5328 -6.5328 -6.5327 -6.5327 6.9654 6.9654 7.0130 7.0130 7.0213 7.0213 8.8600 8.8600 8.8687 8.8687 8.9012 8.9012 9.7066 9.7066 9.7586 9.7586 9.7665 9.7665 12.2424 12.2424 12.2472 12.2472 12.2716 12.2716 14.8756 14.8756 k = 0.0278 0.0278 0.0278 ( 4433 PWs) bands (ev): -45.8794 -45.8794 -28.9895 -28.9895 -22.6638 -22.6638 -22.0178 -22.0178 -22.0178 -22.0178 -10.2112 -10.2112 -9.8340 -9.8340 -9.8310 -9.8310 -7.6551 -7.6551 -6.5305 -6.5305 -6.5302 -6.5302 6.9592 6.9592 7.0071 7.0071 7.0205 7.0205 8.8378 8.8378 8.8473 8.8473 8.9041 8.9041 9.6865 9.6865 9.7381 9.7381 9.7510 9.7510 12.2597 12.2597 12.2683 12.2683 12.2917 12.2917 14.8915 14.8916 k = 0.0347 0.0347 0.0347 ( 4439 PWs) bands (ev): -45.8794 -45.8794 -28.9894 -28.9894 -22.6642 -22.6642 -22.0183 -22.0183 -22.0183 -22.0183 -10.2126 -10.2126 -9.8365 -9.8365 -9.8318 -9.8318 -7.6451 -7.6451 -6.5276 -6.5276 -6.5271 -6.5271 6.9497 6.9497 7.0013 7.0013 7.0194 7.0194 8.8099 8.8099 8.8195 8.8195 8.9086 8.9086 9.6596 9.6596 9.7139 9.7139 9.7316 9.7316 12.2812 12.2812 12.2949 12.2949 12.3172 12.3172 14.9117 14.9119 k = 0.0417 0.0417 0.0417 ( 4445 PWs) bands (ev): -45.8793 -45.8793 -28.9893 -28.9893 -22.6647 -22.6647 -22.0188 -22.0188 -22.0188 -22.0188 -10.2142 -10.2142 -9.8393 -9.8393 -9.8328 -9.8328 -7.6328 -7.6328 -6.5240 -6.5240 -6.5233 -6.5233 6.9363 6.9363 6.9962 6.9962 7.0181 7.0181 8.7764 8.7764 8.7860 8.7860 8.9143 8.9143 9.6256 9.6256 9.6869 9.6869 9.7086 9.7086 12.3066 12.3066 12.3263 12.3263 12.3478 12.3478 14.9363 14.9364 k = 0.0486 0.0486 0.0486 ( 4457 PWs) bands (ev): -45.8793 -45.8793 -28.9892 -28.9892 -22.6653 -22.6653 -22.0195 -22.0195 -22.0194 -22.0194 -10.2161 -10.2161 -9.8427 -9.8427 -9.8339 -9.8339 -7.6185 -7.6185 -6.5198 -6.5198 -6.5188 -6.5188 6.9187 6.9187 6.9918 6.9918 7.0163 7.0163 8.7377 8.7377 8.7471 8.7471 8.9212 8.9212 9.5846 9.5846 9.6578 9.6578 9.6823 9.6823 12.3356 12.3356 12.3622 12.3622 12.3830 12.3830 14.9651 14.9651 k = 0.0556 0.0556 0.0556 ( 4457 PWs) bands (ev): -45.8792 -45.8792 -28.9890 -28.9890 -22.6659 -22.6659 -22.0202 -22.0202 -22.0201 -22.0201 -10.2183 -10.2183 -9.8464 -9.8464 -9.8352 -9.8352 -7.6023 -7.6023 -6.5150 -6.5150 -6.5137 -6.5137 6.8975 6.8975 6.9878 6.9878 7.0141 7.0141 8.6942 8.6942 8.7033 8.7033 8.9291 8.9291 9.5372 9.5372 9.6270 9.6270 9.6533 9.6533 12.3679 12.3679 12.4021 12.4021 12.4223 12.4223 14.9978 14.9978 k = 0.0625 0.0625 0.0625 ( 4475 PWs) bands (ev): -45.8792 -45.8792 -28.9888 -28.9888 -22.6666 -22.6666 -22.0210 -22.0210 -22.0209 -22.0209 -10.2207 -10.2207 -9.8504 -9.8504 -9.8367 -9.8367 -7.5841 -7.5841 -6.5096 -6.5096 -6.5080 -6.5080 6.8729 6.8729 6.9841 6.9841 7.0114 7.0114 8.6464 8.6464 8.6552 8.6552 8.9382 8.9382 9.4841 9.4841 9.5945 9.5945 9.6218 9.6218 12.4032 12.4032 12.4454 12.4454 12.4651 12.4651 15.0342 15.0346 k = 0.0694 0.0694 0.0694 ( 4478 PWs) bands (ev): -45.8791 -45.8791 -28.9886 -28.9886 -22.6674 -22.6674 -22.0220 -22.0220 -22.0218 -22.0218 -10.2233 -10.2233 -9.8548 -9.8548 -9.8383 -9.8383 -7.5640 -7.5640 -6.5036 -6.5036 -6.5017 -6.5017 6.8453 6.8453 6.9802 6.9802 7.0082 7.0082 8.5947 8.5947 8.6030 8.6030 8.9482 8.9482 9.4260 9.4260 9.5606 9.5606 9.5883 9.5883 12.4414 12.4414 12.4916 12.4916 12.5110 12.5110 15.0745 15.0748 k = 0.0764 0.0764 0.0764 ( 4478 PWs) bands (ev): -45.8790 -45.8790 -28.9884 -28.9884 -22.6683 -22.6683 -22.0230 -22.0230 -22.0228 -22.0228 -10.2261 -10.2261 -9.8594 -9.8594 -9.8400 -9.8400 -7.5423 -7.5423 -6.4970 -6.4970 -6.4947 -6.4947 6.8150 6.8150 6.9759 6.9759 7.0042 7.0042 8.5396 8.5396 8.5474 8.5474 8.9594 8.9594 9.3634 9.3634 9.5254 9.5254 9.5532 9.5532 12.4822 12.4822 12.5404 12.5404 12.5595 12.5595 15.1181 15.1184 k = 0.0833 0.0833 0.0833 ( 4481 PWs) bands (ev): -45.8789 -45.8789 -28.9881 -28.9881 -22.6693 -22.6693 -22.0241 -22.0241 -22.0239 -22.0239 -10.2291 -10.2291 -9.8642 -9.8642 -9.8418 -9.8418 -7.5189 -7.5189 -6.4900 -6.4900 -6.4872 -6.4872 6.7823 6.7823 6.9712 6.9712 6.9995 6.9995 8.4814 8.4814 8.4886 8.4886 8.9715 8.9715 9.2969 9.2969 9.4893 9.4893 9.5169 9.5169 12.5254 12.5254 12.5912 12.5912 12.6101 12.6101 15.1649 15.1652 k = 0.0903 0.0903 0.0903 ( 4487 PWs) bands (ev): -45.8789 -45.8789 -28.9879 -28.9879 -22.6703 -22.6703 -22.0253 -22.0253 -22.0250 -22.0250 -10.2323 -10.2323 -9.8691 -9.8691 -9.8438 -9.8438 -7.4939 -7.4939 -6.4824 -6.4824 -6.4792 -6.4792 6.7473 6.7473 6.9657 6.9657 6.9939 6.9939 8.4205 8.4205 8.4272 8.4272 8.9846 8.9846 9.2270 9.2270 9.4525 9.4525 9.4798 9.4798 12.5708 12.5708 12.6438 12.6438 12.6625 12.6625 15.2146 15.2150 k = 0.0972 0.0972 0.0972 ( 4481 PWs) bands (ev): -45.8788 -45.8788 -28.9876 -28.9876 -22.6714 -22.6714 -22.0265 -22.0265 -22.0263 -22.0263 -10.2356 -10.2356 -9.8741 -9.8741 -9.8459 -9.8459 -7.4675 -7.4675 -6.4743 -6.4743 -6.4707 -6.4707 6.7104 6.7104 6.9593 6.9593 6.9872 6.9872 8.3574 8.3574 8.3635 8.3635 8.9986 8.9986 9.1540 9.1540 9.4154 9.4154 9.4423 9.4423 12.6183 12.6183 12.6977 12.6977 12.7163 12.7163 15.2672 15.2674 k = 0.1042 0.1042 0.1042 ( 4481 PWs) bands (ev): -45.8787 -45.8787 -28.9873 -28.9873 -22.6726 -22.6726 -22.0279 -22.0279 -22.0276 -22.0276 -10.2390 -10.2390 -9.8792 -9.8792 -9.8481 -9.8481 -7.4398 -7.4398 -6.4657 -6.4657 -6.4616 -6.4616 6.6716 6.6716 6.9519 6.9519 6.9795 6.9795 8.2925 8.2925 8.2978 8.2978 9.0135 9.0135 9.0784 9.0784 9.3785 9.3785 9.4048 9.4048 12.6675 12.6675 12.7527 12.7527 12.7712 12.7712 15.3222 15.3223 k = 0.1111 0.1111 0.1111 ( 4470 PWs) bands (ev): -45.8786 -45.8786 -28.9869 -28.9869 -22.6738 -22.6738 -22.0293 -22.0293 -22.0290 -22.0290 -10.2424 -10.2424 -9.8843 -9.8843 -9.8503 -9.8503 -7.4108 -7.4108 -6.4568 -6.4568 -6.4521 -6.4521 6.6312 6.6312 6.9434 6.9434 6.9704 6.9704 8.2260 8.2260 8.2306 8.2306 8.9995 8.9995 9.0302 9.0302 9.3419 9.3419 9.3676 9.3676 12.7185 12.7185 12.8086 12.8086 12.8269 12.8269 15.3795 15.3795 k = 0.1181 0.1181 0.1181 ( 4476 PWs) bands (ev): -45.8785 -45.8785 -28.9866 -28.9866 -22.6752 -22.6752 -22.0308 -22.0308 -22.0305 -22.0305 -10.2460 -10.2460 -9.8894 -9.8894 -9.8526 -9.8526 -7.3807 -7.3807 -6.4474 -6.4474 -6.4422 -6.4422 6.5895 6.5895 6.9336 6.9336 6.9600 6.9600 8.1583 8.1583 8.1622 8.1622 8.9198 8.9198 9.0467 9.0467 9.3061 9.3061 9.3311 9.3311 12.7710 12.7710 12.8651 12.8651 12.8834 12.8834 15.4385 15.4386 k = 0.1250 0.1250 0.1250 ( 4470 PWs) bands (ev): -45.8784 -45.8784 -28.9862 -28.9862 -22.6765 -22.6765 -22.0324 -22.0324 -22.0321 -22.0321 -10.2495 -10.2495 -9.8944 -9.8944 -9.8550 -9.8550 -7.3496 -7.3496 -6.4376 -6.4376 -6.4318 -6.4318 6.5465 6.5465 6.9224 6.9224 6.9480 6.9480 8.0898 8.0898 8.0928 8.0928 8.8379 8.8379 9.0643 9.0643 9.2714 9.2714 9.2958 9.2958 12.8248 12.8248 12.9220 12.9220 12.9403 12.9403 15.4991 15.4994 k = 0.1319 0.1319 0.1319 ( 4473 PWs) bands (ev): -45.8782 -45.8782 -28.9858 -28.9858 -22.6780 -22.6780 -22.0340 -22.0340 -22.0337 -22.0337 -10.2531 -10.2531 -9.8993 -9.8993 -9.8575 -9.8575 -7.3175 -7.3175 -6.4275 -6.4275 -6.4211 -6.4211 6.5026 6.5026 6.9096 6.9096 6.9344 6.9344 8.0205 8.0205 8.0227 8.0227 8.7544 8.7544 9.0829 9.0829 9.2381 9.2381 9.2619 9.2619 12.8800 12.8800 12.9793 12.9793 12.9975 12.9975 15.5608 15.5615 k = 0.1389 0.1389 0.1389 ( 4473 PWs) bands (ev): -45.8781 -45.8781 -28.9854 -28.9854 -22.6795 -22.6795 -22.0357 -22.0357 -22.0354 -22.0354 -10.2566 -10.2566 -9.9040 -9.9040 -9.8600 -9.8600 -7.2846 -7.2846 -6.4170 -6.4170 -6.4101 -6.4101 6.4579 6.4579 6.8951 6.8951 6.9190 6.9190 7.9509 7.9509 7.9521 7.9521 8.6696 8.6696 9.1023 9.1023 9.2067 9.2067 9.2297 9.2297 12.9363 12.9363 13.0367 13.0367 13.0549 13.0549 15.6237 15.6245 k = 0.1458 0.1458 0.1458 ( 4467 PWs) bands (ev): -45.8780 -45.8780 -28.9850 -28.9850 -22.6811 -22.6811 -22.0375 -22.0375 -22.0372 -22.0372 -10.2602 -10.2602 -9.9087 -9.9087 -9.8625 -9.8625 -7.2509 -7.2509 -6.4063 -6.4063 -6.3987 -6.3987 6.4127 6.4127 6.8787 6.8787 6.9017 6.9017 7.8810 7.8810 7.8813 7.8813 8.5836 8.5836 9.1225 9.1225 9.1773 9.1773 9.1997 9.1997 12.9937 12.9937 13.0942 13.0942 13.1125 13.1125 15.6877 15.6882 k = 0.1528 0.1528 0.1528 ( 4458 PWs) bands (ev): -45.8779 -45.8779 -28.9846 -28.9846 -22.6827 -22.6827 -22.0393 -22.0393 -22.0390 -22.0390 -10.2636 -10.2636 -9.9131 -9.9131 -9.8651 -9.8651 -7.2166 -7.2166 -6.3953 -6.3953 -6.3871 -6.3871 6.3670 6.3670 6.8605 6.8605 6.8824 6.8824 7.8105 7.8105 7.8111 7.8111 8.4967 8.4967 9.1430 9.1430 9.1507 9.1507 9.1720 9.1720 13.0519 13.0519 13.1518 13.1518 13.1701 13.1701 15.7514 15.7526 k = 0.1597 0.1597 0.1597 ( 4458 PWs) bands (ev): -45.8777 -45.8777 -28.9841 -28.9841 -22.6843 -22.6843 -22.0412 -22.0412 -22.0409 -22.0409 -10.2670 -10.2670 -9.9174 -9.9174 -9.8677 -9.8677 -7.1817 -7.1817 -6.3840 -6.3840 -6.3752 -6.3752 6.3212 6.3212 6.8403 6.8403 6.8610 6.8610 7.7398 7.7398 7.7414 7.7414 8.4089 8.4089 9.1256 9.1256 9.1470 9.1470 9.1654 9.1654 13.1109 13.1109 13.2093 13.2093 13.2277 13.2277 15.8148 15.8164 k = 0.1667 0.1667 0.1667 ( 4464 PWs) bands (ev): -45.8776 -45.8776 -28.9837 -28.9837 -22.6861 -22.6861 -22.0431 -22.0431 -22.0428 -22.0428 -10.2702 -10.2702 -9.9214 -9.9214 -9.8702 -9.8702 -7.1464 -7.1464 -6.3725 -6.3725 -6.3631 -6.3631 6.2754 6.2754 6.8181 6.8181 6.8376 6.8376 7.6693 7.6693 7.6719 7.6719 8.3205 8.3205 9.1040 9.1040 9.1248 9.1248 9.1878 9.1878 13.1705 13.1705 13.2668 13.2668 13.2852 13.2852 15.8777 15.8797 k = 0.1736 0.1736 0.1736 ( 4458 PWs) bands (ev): -45.8774 -45.8774 -28.9832 -28.9832 -22.6878 -22.6878 -22.0451 -22.0451 -22.0448 -22.0448 -10.2733 -10.2733 -9.9253 -9.9253 -9.8728 -9.8728 -7.1106 -7.1106 -6.3609 -6.3609 -6.3508 -6.3508 6.2298 6.2298 6.7939 6.7939 6.8121 6.8121 7.5993 7.5993 7.6028 7.6028 8.2317 8.2317 9.0855 9.0855 9.1057 9.1057 9.2109 9.2109 13.2307 13.2307 13.3241 13.3241 13.3426 13.3426 15.9425 15.9439 k = 0.1806 0.1806 0.1806 ( 4446 PWs) bands (ev): -45.8773 -45.8773 -28.9827 -28.9827 -22.6896 -22.6896 -22.0471 -22.0471 -22.0469 -22.0469 -10.2763 -10.2763 -9.9289 -9.9289 -9.8754 -9.8754 -7.0746 -7.0746 -6.3491 -6.3491 -6.3384 -6.3384 6.1846 6.1846 6.7676 6.7676 6.7845 6.7845 7.5297 7.5297 7.5342 7.5342 8.1424 8.1424 9.0701 9.0701 9.0899 9.0899 9.2346 9.2346 13.2913 13.2913 13.3813 13.3813 13.3999 13.3999 16.0022 16.0054 k = 0.1875 0.1875 0.1875 ( 4452 PWs) bands (ev): -45.8772 -45.8772 -28.9822 -28.9822 -22.6914 -22.6914 -22.0492 -22.0492 -22.0490 -22.0490 -10.2792 -10.2792 -9.9322 -9.9322 -9.8779 -9.8779 -7.0383 -7.0383 -6.3372 -6.3372 -6.3259 -6.3259 6.1399 6.1399 6.7393 6.7393 6.7549 6.7549 7.4607 7.4607 7.4661 7.4661 8.0530 8.0530 9.0580 9.0580 9.0774 9.0774 9.2589 9.2589 13.3522 13.3522 13.4384 13.4384 13.4570 13.4570 16.0631 16.0656 k = 0.1944 0.1944 0.1944 ( 4452 PWs) bands (ev): -45.8770 -45.8770 -28.9817 -28.9817 -22.6933 -22.6933 -22.0513 -22.0513 -22.0511 -22.0511 -10.2819 -10.2819 -9.9353 -9.9353 -9.8805 -9.8805 -7.0019 -7.0019 -6.3252 -6.3252 -6.3132 -6.3132 6.0959 6.0959 6.7091 6.7091 6.7234 6.7234 7.3923 7.3923 7.3987 7.3987 7.9634 7.9634 9.0494 9.0494 9.0683 9.0683 9.2838 9.2838 13.4132 13.4132 13.4952 13.4952 13.5140 13.5140 16.1216 16.1258 k = 0.2014 0.2014 0.2014 ( 4455 PWs) bands (ev): -45.8769 -45.8769 -28.9812 -28.9812 -22.6952 -22.6952 -22.0534 -22.0534 -22.0533 -22.0533 -10.2844 -10.2844 -9.9382 -9.9382 -9.8830 -9.8830 -6.9654 -6.9654 -6.3132 -6.3132 -6.3005 -6.3005 6.0528 6.0528 6.6771 6.6771 6.6901 6.6901 7.3246 7.3246 7.3319 7.3319 7.8739 7.8739 9.0441 9.0441 9.0627 9.0627 9.3092 9.3092 13.4743 13.4743 13.5519 13.5519 13.5708 13.5708 16.1789 16.1852 k = 0.2083 0.2083 0.2083 ( 4452 PWs) bands (ev): -45.8767 -45.8767 -28.9807 -28.9807 -22.6971 -22.6971 -22.0556 -22.0556 -22.0555 -22.0555 -10.2868 -10.2868 -9.9408 -9.9408 -9.8854 -9.8854 -6.9289 -6.9289 -6.3011 -6.3011 -6.2877 -6.2877 6.0107 6.0107 6.6435 6.6435 6.6551 6.6551 7.2577 7.2577 7.2658 7.2658 7.7845 7.7845 9.0424 9.0424 9.0606 9.0606 9.3351 9.3351 13.5352 13.5352 13.6083 13.6083 13.6274 13.6274 16.2362 16.2388 k = 0.2153 0.2153 0.2153 ( 4455 PWs) bands (ev): -45.8765 -45.8765 -28.9802 -28.9802 -22.6991 -22.6991 -22.0578 -22.0578 -22.0577 -22.0577 -10.2890 -10.2890 -9.9431 -9.9431 -9.8878 -9.8878 -6.8924 -6.8924 -6.2890 -6.2890 -6.2750 -6.2750 5.9697 5.9697 6.6083 6.6083 6.6187 6.6187 7.1916 7.1916 7.2004 7.2004 7.6953 7.6953 9.0440 9.0440 9.0619 9.0619 9.3614 9.3614 13.5960 13.5960 13.6645 13.6645 13.6838 13.6838 16.2905 16.2956 k = 0.2222 0.2222 0.2222 ( 4440 PWs) bands (ev): -45.8764 -45.8764 -28.9796 -28.9796 -22.7011 -22.7011 -22.0600 -22.0600 -22.0600 -22.0600 -10.2910 -10.2910 -9.9452 -9.9452 -9.8902 -9.8902 -6.8561 -6.8561 -6.2769 -6.2769 -6.2622 -6.2622 5.9300 5.9300 6.5719 6.5719 6.5810 6.5810 7.1263 7.1263 7.1358 7.1358 7.6064 7.6064 9.0490 9.0490 9.0666 9.0666 9.3881 9.3881 13.6565 13.6565 13.7204 13.7204 13.7400 13.7400 16.3382 16.3470 k = 0.2292 0.2292 0.2292 ( 4446 PWs) bands (ev): -45.8762 -45.8762 -28.9791 -28.9791 -22.7030 -22.7030 -22.0622 -22.0622 -22.0622 -22.0622 -10.2929 -10.2929 -9.9470 -9.9470 -9.8925 -9.8925 -6.8199 -6.8199 -6.2648 -6.2648 -6.2495 -6.2495 5.8917 5.8917 6.5342 6.5342 6.5422 6.5422 7.0618 7.0618 7.0720 7.0720 7.5180 7.5180 9.0573 9.0573 9.0747 9.0747 9.4152 9.4152 13.7166 13.7166 13.7761 13.7761 13.7958 13.7958 16.3877 16.3934 k = 0.2361 0.2361 0.2361 ( 4446 PWs) bands (ev): -45.8761 -45.8761 -28.9785 -28.9785 -22.7050 -22.7050 -22.0645 -22.0645 -22.0644 -22.0644 -10.2946 -10.2946 -9.9486 -9.9486 -9.8947 -9.8947 -6.7840 -6.7840 -6.2528 -6.2528 -6.2369 -6.2369 5.8549 5.8549 6.4956 6.4956 6.5025 6.5025 6.9983 6.9983 7.0089 7.0089 7.4301 7.4301 9.0687 9.0687 9.0859 9.0859 9.4425 9.4425 13.7761 13.7761 13.8314 13.8314 13.8514 13.8514 16.4311 16.4370 k = 0.2431 0.2431 0.2431 ( 4446 PWs) bands (ev): -45.8759 -45.8759 -28.9780 -28.9780 -22.7070 -22.7070 -22.0668 -22.0668 -22.0666 -22.0666 -10.2961 -10.2961 -9.9499 -9.9499 -9.8969 -9.8969 -6.7484 -6.7484 -6.2409 -6.2409 -6.2244 -6.2244 5.8196 5.8196 6.4563 6.4563 6.4622 6.4622 6.9356 6.9356 6.9467 6.9467 7.3428 7.3428 9.0832 9.0832 9.1002 9.1002 9.4701 9.4701 13.8350 13.8350 13.8864 13.8864 13.9067 13.9067 16.4770 16.4818 k = 0.2500 0.2500 0.2500 ( 4464 PWs) bands (ev): -45.8757 -45.8757 -28.9775 -28.9775 -22.7090 -22.7090 -22.0690 -22.0690 -22.0689 -22.0689 -10.2975 -10.2975 -9.9510 -9.9510 -9.8990 -9.8990 -6.7131 -6.7131 -6.2291 -6.2291 -6.2119 -6.2119 5.7859 5.7859 6.4165 6.4165 6.4213 6.4213 6.8738 6.8738 6.8853 6.8853 7.2563 7.2563 9.1007 9.1007 9.1174 9.1174 9.4979 9.4979 13.8933 13.8933 13.9410 13.9410 13.9616 13.9616 16.5132 16.5190 k = 0.2569 0.2569 0.2569 ( 4455 PWs) bands (ev): -45.8756 -45.8756 -28.9769 -28.9769 -22.7110 -22.7110 -22.0713 -22.0713 -22.0711 -22.0711 -10.2987 -10.2987 -9.9519 -9.9519 -9.9010 -9.9010 -6.6782 -6.6782 -6.2174 -6.2174 -6.1997 -6.1997 5.7540 5.7540 6.3762 6.3762 6.3803 6.3803 6.8131 6.8131 6.8248 6.8248 7.1707 7.1707 9.1209 9.1209 9.1374 9.1374 9.5259 9.5259 13.9507 13.9507 13.9952 13.9952 14.0161 14.0161 16.5496 16.5527 k = 0.2639 0.2639 0.2639 ( 4455 PWs) bands (ev): -45.8754 -45.8754 -28.9764 -28.9764 -22.7130 -22.7130 -22.0736 -22.0736 -22.0733 -22.0733 -10.2998 -10.2998 -9.9526 -9.9526 -9.9030 -9.9030 -6.6437 -6.6437 -6.2059 -6.2059 -6.1875 -6.1875 5.7239 5.7239 6.3358 6.3358 6.3391 6.3391 6.7533 6.7533 6.7653 6.7653 7.0859 7.0859 9.1438 9.1438 9.1601 9.1601 9.5539 9.5539 14.0073 14.0073 14.0490 14.0490 14.0702 14.0702 16.5811 16.5952 k = 0.2708 0.2708 0.2708 ( 4452 PWs) bands (ev): -45.8753 -45.8753 -28.9758 -28.9758 -22.7150 -22.7150 -22.0759 -22.0759 -22.0755 -22.0755 -10.3007 -10.3007 -9.9530 -9.9530 -9.9048 -9.9048 -6.6097 -6.6097 -6.1945 -6.1945 -6.1756 -6.1756 5.6955 5.6955 6.2955 6.2955 6.2981 6.2981 6.6946 6.6946 6.7067 6.7067 7.0022 7.0022 9.1691 9.1691 9.1852 9.1852 9.5820 9.5820 14.0631 14.0631 14.1023 14.1023 14.1238 14.1238 16.6111 16.6168 k = 0.2778 0.2778 0.2778 ( 4434 PWs) bands (ev): -45.8751 -45.8751 -28.9753 -28.9753 -22.7170 -22.7170 -22.0781 -22.0781 -22.0777 -22.0777 -10.3015 -10.3015 -9.9532 -9.9532 -9.9067 -9.9067 -6.5763 -6.5763 -6.1834 -6.1834 -6.1639 -6.1639 5.6691 5.6691 6.2552 6.2552 6.2573 6.2573 6.6370 6.6370 6.6491 6.6491 6.9197 6.9197 9.1967 9.1967 9.2126 9.2126 9.6101 9.6101 14.1178 14.1178 14.1551 14.1551 14.1768 14.1768 16.6171 16.6178 k = 0.2847 0.2847 0.2847 ( 4440 PWs) bands (ev): -45.8750 -45.8750 -28.9747 -28.9747 -22.7189 -22.7189 -22.0803 -22.0803 -22.0799 -22.0799 -10.3022 -10.3022 -9.9533 -9.9533 -9.9084 -9.9084 -6.5434 -6.5434 -6.1724 -6.1724 -6.1523 -6.1523 5.6444 5.6444 6.2154 6.2154 6.2168 6.2168 6.5804 6.5804 6.5925 6.5925 6.8383 6.8383 9.2264 9.2264 9.2422 9.2422 9.6381 9.6381 14.1715 14.1715 14.2073 14.2073 14.2293 14.2293 16.6162 16.6166 k = 0.2917 0.2917 0.2917 ( 4440 PWs) bands (ev): -45.8748 -45.8748 -28.9742 -28.9742 -22.7208 -22.7208 -22.0825 -22.0825 -22.0820 -22.0820 -10.3028 -10.3028 -9.9532 -9.9532 -9.9101 -9.9101 -6.5111 -6.5111 -6.1616 -6.1616 -6.1410 -6.1410 5.6217 5.6217 6.1759 6.1759 6.1770 6.1770 6.5251 6.5251 6.5371 6.5371 6.7583 6.7583 9.2580 9.2580 9.2737 9.2737 9.6660 9.6660 14.2243 14.2243 14.2588 14.2588 14.2811 14.2811 16.6143 16.6145 k = 0.2986 0.2986 0.2986 ( 4428 PWs) bands (ev): -45.8746 -45.8746 -28.9737 -28.9737 -22.7227 -22.7227 -22.0846 -22.0846 -22.0842 -22.0842 -10.3033 -10.3033 -9.9529 -9.9529 -9.9116 -9.9116 -6.4795 -6.4795 -6.1511 -6.1511 -6.1300 -6.1300 5.6008 5.6008 6.1371 6.1371 6.1378 6.1378 6.4710 6.4710 6.4828 6.4828 6.6797 6.6797 9.2915 9.2915 9.3070 9.3070 9.6937 9.6937 14.2759 14.2759 14.3097 14.3097 14.3322 14.3322 16.6112 16.6113 k = 0.3056 0.3056 0.3056 ( 4440 PWs) bands (ev): -45.8745 -45.8745 -28.9732 -28.9732 -22.7246 -22.7246 -22.0868 -22.0868 -22.0863 -22.0863 -10.3037 -10.3037 -9.9525 -9.9525 -9.9131 -9.9131 -6.4485 -6.4485 -6.1408 -6.1408 -6.1192 -6.1192 5.5818 5.5818 6.0989 6.0989 6.0993 6.0993 6.4181 6.4181 6.4298 6.4298 6.6026 6.6026 9.3265 9.3265 9.3418 9.3418 9.7212 9.7212 14.3264 14.3264 14.3598 14.3598 14.3825 14.3825 16.6067 16.6068 k = 0.3125 0.3125 0.3125 ( 4440 PWs) bands (ev): -45.8743 -45.8743 -28.9727 -28.9727 -22.7264 -22.7264 -22.0889 -22.0889 -22.0883 -22.0883 -10.3040 -10.3040 -9.9519 -9.9519 -9.9146 -9.9146 -6.4183 -6.4183 -6.1308 -6.1308 -6.1087 -6.1087 5.5647 5.5647 6.0615 6.0615 6.0617 6.0617 6.3666 6.3666 6.3780 6.3780 6.5271 6.5271 9.3630 9.3630 9.3781 9.3781 9.7484 9.7484 14.3759 14.3759 14.4091 14.4091 14.4319 14.4319 16.6008 16.6008 k = 0.3194 0.3194 0.3194 ( 4446 PWs) bands (ev): -45.8742 -45.8742 -28.9722 -28.9722 -22.7282 -22.7282 -22.0909 -22.0909 -22.0903 -22.0903 -10.3043 -10.3043 -9.9512 -9.9512 -9.9159 -9.9159 -6.3889 -6.3889 -6.1210 -6.1210 -6.0985 -6.0985 5.5493 5.5493 6.0250 6.0250 6.0250 6.0250 6.3164 6.3164 6.3276 6.3276 6.4534 6.4534 9.4007 9.4007 9.4157 9.4157 9.7752 9.7752 14.4241 14.4241 14.4575 14.4575 14.4805 14.4805 16.5932 16.5933 k = 0.3264 0.3264 0.3264 ( 4446 PWs) bands (ev): -45.8741 -45.8741 -28.9717 -28.9717 -22.7300 -22.7300 -22.0929 -22.0929 -22.0923 -22.0923 -10.3045 -10.3045 -9.9504 -9.9504 -9.9172 -9.9172 -6.3602 -6.3602 -6.1115 -6.1115 -6.0886 -6.0886 5.5356 5.5356 5.9894 5.9894 5.9895 5.9895 6.2677 6.2677 6.2786 6.2786 6.3814 6.3814 9.4394 9.4394 9.4543 9.4543 9.8017 9.8017 14.4713 14.4713 14.5050 14.5050 14.5282 14.5282 16.5840 16.5840 k = 0.3333 0.3333 0.3333 ( 4452 PWs) bands (ev): -45.8739 -45.8739 -28.9712 -28.9712 -22.7317 -22.7317 -22.0948 -22.0948 -22.0943 -22.0943 -10.3046 -10.3046 -9.9495 -9.9495 -9.9184 -9.9184 -6.3324 -6.3324 -6.1023 -6.1023 -6.0790 -6.0790 5.5237 5.5237 5.9548 5.9548 5.9550 5.9550 6.2205 6.2205 6.2310 6.2310 6.3114 6.3114 9.4790 9.4790 9.4937 9.4937 9.8276 9.8276 14.5173 14.5173 14.5514 14.5514 14.5748 14.5748 16.5729 16.5729 k = 0.3403 0.3403 0.3403 ( 4458 PWs) bands (ev): -45.8738 -45.8738 -28.9708 -28.9708 -22.7334 -22.7334 -22.0967 -22.0967 -22.0961 -22.0961 -10.3047 -10.3047 -9.9486 -9.9486 -9.9196 -9.9196 -6.3054 -6.3054 -6.0934 -6.0934 -6.0698 -6.0698 5.5133 5.5133 5.9213 5.9213 5.9215 5.9215 6.1747 6.1747 6.1850 6.1850 6.2435 6.2435 9.5193 9.5193 9.5339 9.5339 9.8531 9.8531 14.5621 14.5621 14.5968 14.5968 14.6203 14.6203 16.5600 16.5600 k = 0.3472 0.3472 0.3472 ( 4458 PWs) bands (ev): -45.8736 -45.8736 -28.9703 -28.9703 -22.7350 -22.7350 -22.0985 -22.0985 -22.0980 -22.0980 -10.3048 -10.3048 -9.9476 -9.9476 -9.9207 -9.9207 -6.2793 -6.2793 -6.0848 -6.0848 -6.0609 -6.0609 5.5045 5.5045 5.8891 5.8891 5.8892 5.8892 6.1305 6.1305 6.1405 6.1405 6.1777 6.1777 9.5601 9.5601 9.5746 9.5746 9.8780 9.8780 14.6058 14.6058 14.6411 14.6411 14.6647 14.6647 16.5452 16.5452 k = 0.3542 0.3542 0.3542 ( 4452 PWs) bands (ev): -45.8735 -45.8735 -28.9699 -28.9699 -22.7366 -22.7366 -22.1003 -22.1003 -22.0997 -22.0997 -10.3048 -10.3048 -9.9465 -9.9465 -9.9217 -9.9217 -6.2542 -6.2542 -6.0765 -6.0765 -6.0523 -6.0523 5.4972 5.4972 5.8580 5.8580 5.8580 5.8580 6.0877 6.0877 6.0976 6.0976 6.1144 6.1144 9.6013 9.6013 9.6156 9.6156 9.9023 9.9023 14.6483 14.6483 14.6841 14.6841 14.7079 14.7079 16.5285 16.5285 k = 0.3611 0.3611 0.3611 ( 4446 PWs) bands (ev): -45.8734 -45.8734 -28.9695 -28.9695 -22.7381 -22.7381 -22.1020 -22.1020 -22.1014 -22.1014 -10.3048 -10.3048 -9.9454 -9.9454 -9.9226 -9.9226 -6.2300 -6.2300 -6.0685 -6.0685 -6.0440 -6.0440 5.4911 5.4911 5.8281 5.8281 5.8282 5.8282 6.0446 6.0446 6.0554 6.0554 6.0565 6.0565 9.6425 9.6425 9.6567 9.6567 9.9258 9.9258 14.6896 14.6896 14.7259 14.7259 14.7499 14.7499 16.5099 16.5099 k = 0.3681 0.3681 0.3681 ( 4452 PWs) bands (ev): -45.8733 -45.8733 -28.9691 -28.9691 -22.7396 -22.7396 -22.1036 -22.1036 -22.1031 -22.1031 -10.3048 -10.3048 -9.9443 -9.9443 -9.9235 -9.9235 -6.2068 -6.2068 -6.0608 -6.0608 -6.0362 -6.0362 5.4863 5.4863 5.7994 5.7994 5.7996 5.7996 5.9915 5.9915 6.0106 6.0106 6.0171 6.0171 9.6836 9.6836 9.6977 9.6977 9.9487 9.9487 14.7297 14.7297 14.7663 14.7663 14.7905 14.7905 16.4896 16.4896 k = 0.3750 0.3750 0.3750 ( 4458 PWs) bands (ev): -45.8732 -45.8732 -28.9687 -28.9687 -22.7410 -22.7410 -22.1052 -22.1052 -22.1047 -22.1047 -10.3047 -10.3047 -9.9431 -9.9431 -9.9243 -9.9243 -6.1847 -6.1847 -6.0533 -6.0533 -6.0287 -6.0287 5.4827 5.4827 5.7720 5.7720 5.7724 5.7724 5.9357 5.9357 5.9727 5.9727 5.9795 5.9795 9.7244 9.7244 9.7384 9.7384 9.9707 9.9707 14.7686 14.7686 14.8053 14.8053 14.8296 14.8296 16.4675 16.4675 k = 0.3819 0.3819 0.3819 ( 4458 PWs) bands (ev): -45.8730 -45.8730 -28.9684 -28.9684 -22.7423 -22.7423 -22.1066 -22.1066 -22.1062 -22.1062 -10.3047 -10.3047 -9.9420 -9.9420 -9.9251 -9.9251 -6.1636 -6.1636 -6.0462 -6.0462 -6.0216 -6.0216 5.4800 5.4800 5.7458 5.7458 5.7465 5.7465 5.8821 5.8821 5.9372 5.9372 5.9437 5.9437 9.7647 9.7647 9.7786 9.7786 9.9919 9.9919 14.8064 14.8064 14.8427 14.8427 14.8673 14.8673 16.4439 16.4440 k = 0.3889 0.3889 0.3889 ( 4458 PWs) bands (ev): -45.8729 -45.8729 -28.9680 -28.9680 -22.7436 -22.7436 -22.1081 -22.1081 -22.1076 -22.1076 -10.3046 -10.3046 -9.9409 -9.9409 -9.9258 -9.9258 -6.1437 -6.1437 -6.0393 -6.0393 -6.0148 -6.0148 5.4781 5.4781 5.7210 5.7210 5.7219 5.7219 5.8311 5.8311 5.9038 5.9038 5.9098 5.9098 9.8042 9.8042 9.8181 9.8181 10.0122 10.0122 14.8428 14.8428 14.8786 14.8786 14.9034 14.9034 16.4189 16.4190 k = 0.3958 0.3958 0.3958 ( 4476 PWs) bands (ev): -45.8728 -45.8728 -28.9677 -28.9677 -22.7448 -22.7448 -22.1094 -22.1094 -22.1090 -22.1090 -10.3045 -10.3045 -9.9398 -9.9398 -9.9264 -9.9264 -6.1250 -6.1250 -6.0327 -6.0327 -6.0084 -6.0084 5.4769 5.4769 5.6975 5.6975 5.6987 5.6987 5.7828 5.7828 5.8723 5.8723 5.8778 5.8778 9.8428 9.8428 9.8566 9.8566 10.0316 10.0316 14.8781 14.8781 14.9128 14.9128 14.9380 14.9380 16.3928 16.3929 k = 0.4028 0.4028 0.4028 ( 4476 PWs) bands (ev): -45.8727 -45.8727 -28.9674 -28.9674 -22.7459 -22.7459 -22.1106 -22.1106 -22.1103 -22.1103 -10.3044 -10.3044 -9.9388 -9.9388 -9.9270 -9.9270 -6.1075 -6.1075 -6.0264 -6.0264 -6.0025 -6.0025 5.4762 5.4762 5.6753 5.6753 5.6768 5.6768 5.7376 5.7376 5.8428 5.8428 5.8478 5.8478 9.8803 9.8803 9.8940 9.8940 10.0499 10.0499 14.9120 14.9120 14.9453 14.9453 14.9708 14.9708 16.3657 16.3658 k = 0.4097 0.4097 0.4097 ( 4476 PWs) bands (ev): -45.8727 -45.8727 -28.9671 -28.9671 -22.7470 -22.7470 -22.1118 -22.1118 -22.1115 -22.1115 -10.3044 -10.3044 -9.9377 -9.9377 -9.9276 -9.9276 -6.0913 -6.0913 -6.0202 -6.0202 -5.9969 -5.9969 5.4757 5.4757 5.6545 5.6545 5.6564 5.6564 5.6957 5.6957 5.8153 5.8153 5.8198 5.8198 9.9164 9.9164 9.9301 9.9301 10.0673 10.0673 14.9445 14.9445 14.9761 14.9761 15.0019 15.0019 16.3379 16.3381 k = 0.4167 0.4167 0.4167 ( 4476 PWs) bands (ev): -45.8726 -45.8726 -28.9668 -28.9668 -22.7479 -22.7479 -22.1129 -22.1129 -22.1126 -22.1126 -10.3043 -10.3043 -9.9368 -9.9368 -9.9280 -9.9280 -6.0765 -6.0765 -6.0141 -6.0141 -5.9917 -5.9917 5.4752 5.4752 5.6351 5.6351 5.6373 5.6373 5.6572 5.6572 5.7899 5.7899 5.7938 5.7938 9.9509 9.9509 9.9646 9.9646 10.0835 10.0835 14.9755 14.9755 15.0049 15.0049 15.0311 15.0311 16.3098 16.3101 k = 0.4236 0.4236 0.4236 ( 4476 PWs) bands (ev): -45.8725 -45.8725 -28.9666 -28.9666 -22.7489 -22.7489 -22.1139 -22.1139 -22.1137 -22.1137 -10.3042 -10.3042 -9.9359 -9.9359 -9.9285 -9.9285 -6.0631 -6.0631 -6.0082 -6.0082 -5.9869 -5.9869 5.4741 5.4741 5.6166 5.6166 5.6197 5.6197 5.6230 5.6230 5.7664 5.7664 5.7698 5.7698 9.9835 9.9835 9.9973 9.9973 10.0987 10.0987 15.0050 15.0050 15.0318 15.0318 15.0585 15.0585 16.2817 16.2820 k = 0.4306 0.4306 0.4306 ( 4470 PWs) bands (ev): -45.8724 -45.8724 -28.9663 -28.9663 -22.7497 -22.7497 -22.1149 -22.1149 -22.1146 -22.1146 -10.3041 -10.3041 -9.9350 -9.9350 -9.9289 -9.9289 -6.0514 -6.0514 -6.0022 -6.0022 -5.9826 -5.9826 5.4719 5.4719 5.5916 5.5916 5.6013 5.6013 5.6035 5.6035 5.7451 5.7451 5.7480 5.7480 10.0142 10.0142 10.0280 10.0280 10.1126 10.1126 15.0329 15.0329 15.0567 15.0567 15.0840 15.0840 16.2538 16.2540 k = 0.4375 0.4375 0.4375 ( 4470 PWs) bands (ev): -45.8724 -45.8724 -28.9661 -28.9661 -22.7505 -22.7505 -22.1157 -22.1157 -22.1155 -22.1155 -10.3041 -10.3041 -9.9342 -9.9342 -9.9293 -9.9293 -6.0412 -6.0412 -5.9963 -5.9963 -5.9786 -5.9786 5.4677 5.4677 5.5669 5.5669 5.5860 5.5860 5.5887 5.5887 5.7258 5.7258 5.7282 5.7282 10.0426 10.0426 10.0565 10.0565 10.1255 10.1255 15.0589 15.0589 15.0796 15.0796 15.1074 15.1074 16.2266 16.2268 k = 0.4444 0.4444 0.4444 ( 4458 PWs) bands (ev): -45.8723 -45.8723 -28.9659 -28.9659 -22.7512 -22.7512 -22.1165 -22.1165 -22.1163 -22.1163 -10.3040 -10.3040 -9.9335 -9.9335 -9.9296 -9.9296 -6.0326 -6.0326 -5.9904 -5.9904 -5.9750 -5.9750 5.4604 5.4604 5.5483 5.5483 5.5724 5.5724 5.5755 5.5755 5.7086 5.7086 5.7105 5.7105 10.0685 10.0685 10.0825 10.0825 10.1371 10.1371 15.0829 15.0829 15.1002 15.1002 15.1288 15.1288 16.1998 16.2002 k = 0.4514 0.4514 0.4514 ( 4479 PWs) bands (ev): -45.8723 -45.8723 -28.9658 -28.9658 -22.7518 -22.7518 -22.1171 -22.1171 -22.1170 -22.1170 -10.3039 -10.3039 -9.9329 -9.9329 -9.9299 -9.9299 -6.0256 -6.0256 -5.9847 -5.9847 -5.9719 -5.9719 5.4499 5.4499 5.5359 5.5359 5.5603 5.5603 5.5637 5.5637 5.6934 5.6934 5.6949 5.6949 10.0917 10.0917 10.1060 10.1060 10.1476 10.1476 15.1047 15.1047 15.1187 15.1187 15.1480 15.1480 16.1745 16.1752 k = 0.4583 0.4583 0.4583 ( 4482 PWs) bands (ev): -45.8722 -45.8722 -28.9657 -28.9657 -22.7523 -22.7523 -22.1177 -22.1177 -22.1176 -22.1176 -10.3039 -10.3039 -9.9323 -9.9323 -9.9301 -9.9301 -6.0199 -6.0199 -5.9792 -5.9792 -5.9692 -5.9692 5.4374 5.4374 5.5287 5.5287 5.5499 5.5499 5.5534 5.5534 5.6803 5.6803 5.6814 5.6814 10.1121 10.1121 10.1268 10.1268 10.1568 10.1568 15.1242 15.1242 15.1349 15.1349 15.1650 15.1650 16.1519 16.1527 k = 0.4653 0.4653 0.4653 ( 4470 PWs) bands (ev): -45.8722 -45.8722 -28.9655 -28.9655 -22.7527 -22.7527 -22.1182 -22.1182 -22.1181 -22.1181 -10.3038 -10.3038 -9.9318 -9.9318 -9.9303 -9.9303 -6.0154 -6.0154 -5.9742 -5.9742 -5.9669 -5.9669 5.4247 5.4247 5.5247 5.5247 5.5411 5.5411 5.5447 5.5447 5.6692 5.6692 5.6700 5.6700 10.1294 10.1294 10.1446 10.1446 10.1649 10.1649 15.1410 15.1410 15.1487 15.1487 15.1798 15.1798 16.1324 16.1338 k = 0.4722 0.4722 0.4722 ( 4461 PWs) bands (ev): -45.8721 -45.8721 -28.9654 -28.9654 -22.7531 -22.7531 -22.1186 -22.1186 -22.1186 -22.1186 -10.3038 -10.3038 -9.9314 -9.9314 -9.9304 -9.9304 -6.0120 -6.0120 -5.9698 -5.9698 -5.9650 -5.9650 5.4130 5.4130 5.5225 5.5225 5.5341 5.5341 5.5375 5.5375 5.6602 5.6602 5.6607 5.6607 10.1435 10.1435 10.1594 10.1594 10.1719 10.1719 15.1551 15.1551 15.1601 15.1601 15.1922 15.1922 16.1162 16.1172 k = 0.4792 0.4792 0.4792 ( 4443 PWs) bands (ev): -45.8721 -45.8721 -28.9653 -28.9653 -22.7534 -22.7534 -22.1189 -22.1189 -22.1189 -22.1189 -10.3038 -10.3038 -9.9311 -9.9311 -9.9306 -9.9306 -6.0095 -6.0095 -5.9663 -5.9663 -5.9635 -5.9635 5.4034 5.4034 5.5210 5.5210 5.5291 5.5291 5.5319 5.5319 5.6531 5.6531 5.6534 5.6534 10.1542 10.1542 10.1711 10.1711 10.1777 10.1777 15.1662 15.1662 15.1690 15.1690 15.2020 15.2020 16.1038 16.1044 k = 0.4861 0.4861 0.4861 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9653 -28.9653 -22.7536 -22.7536 -22.1191 -22.1191 -22.1191 -22.1191 -10.3037 -10.3037 -9.9309 -9.9309 -9.9307 -9.9307 -6.0077 -6.0077 -5.9637 -5.9637 -5.9625 -5.9625 5.3963 5.3963 5.5195 5.5195 5.5261 5.5261 5.5279 5.5279 5.6482 5.6482 5.6483 5.6483 10.1615 10.1615 10.1795 10.1795 10.1822 10.1822 15.1742 15.1742 15.1754 15.1754 15.2092 15.2092 16.0942 16.0966 k = 0.4931 0.4931 0.4931 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9652 -28.9652 -22.7537 -22.7537 -22.1193 -22.1193 -22.1193 -22.1193 -10.3037 -10.3037 -9.9308 -9.9308 -9.9307 -9.9307 -6.0067 -6.0067 -5.9621 -5.9621 -5.9618 -5.9618 5.3919 5.3919 5.5181 5.5181 5.5249 5.5249 5.5254 5.5254 5.6452 5.6452 5.6452 5.6452 10.1657 10.1657 10.1845 10.1845 10.1852 10.1852 15.1790 15.1790 15.1793 15.1793 15.2136 15.2136 16.0886 16.0914 k = 0.5000 0.5000 0.5000 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9652 -28.9652 -22.7538 -22.7538 -22.1193 -22.1193 -22.1193 -22.1193 -10.3037 -10.3037 -9.9307 -9.9307 -9.9307 -9.9307 -6.0064 -6.0064 -5.9616 -5.9616 -5.9616 -5.9616 5.3904 5.3904 5.5175 5.5175 5.5246 5.5246 5.5246 5.5246 5.6442 5.6442 5.6442 5.6442 10.1671 10.1671 10.1862 10.1862 10.1862 10.1862 15.1806 15.1806 15.1806 15.1806 15.2150 15.2150 16.0863 16.0864 k = 0.5000 0.5000 0.5000 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9652 -28.9652 -22.7538 -22.7538 -22.1193 -22.1193 -22.1193 -22.1193 -10.3037 -10.3037 -9.9307 -9.9307 -9.9307 -9.9307 -6.0064 -6.0064 -5.9616 -5.9616 -5.9616 -5.9616 5.3904 5.3904 5.5175 5.5175 5.5246 5.5246 5.5246 5.5246 5.6442 5.6442 5.6442 5.6442 10.1671 10.1671 10.1862 10.1862 10.1862 10.1862 15.1806 15.1806 15.1806 15.1806 15.2150 15.2150 16.0866 16.0869 k = 0.4915 0.5000 0.4915 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9652 -28.9652 -22.7537 -22.7537 -22.1193 -22.1193 -22.1192 -22.1192 -10.3037 -10.3037 -9.9308 -9.9308 -9.9307 -9.9307 -6.0067 -6.0067 -5.9623 -5.9623 -5.9617 -5.9617 5.3919 5.3919 5.5180 5.5180 5.5248 5.5248 5.5256 5.5256 5.6446 5.6446 5.6457 5.6457 10.1657 10.1657 10.1844 10.1844 10.1853 10.1853 15.1789 15.1789 15.1794 15.1794 15.2136 15.2136 16.0880 16.0882 k = 0.4831 0.5000 0.4831 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9653 -28.9653 -22.7536 -22.7536 -22.1192 -22.1192 -22.1190 -22.1190 -10.3037 -10.3037 -9.9310 -9.9310 -9.9306 -9.9306 -6.0078 -6.0078 -5.9643 -5.9643 -5.9618 -5.9618 5.3962 5.3962 5.5190 5.5190 5.5256 5.5256 5.5287 5.5287 5.6462 5.6462 5.6503 5.6503 10.1615 10.1615 10.1792 10.1792 10.1827 10.1827 15.1738 15.1738 15.1759 15.1759 15.2093 15.2093 16.0937 16.0975 k = 0.4746 0.5000 0.4746 ( 4446 PWs) bands (ev): -45.8721 -45.8721 -28.9653 -28.9653 -22.7534 -22.7534 -22.1191 -22.1191 -22.1187 -22.1187 -10.3038 -10.3038 -9.9314 -9.9314 -9.9303 -9.9303 -6.0097 -6.0097 -5.9675 -5.9675 -5.9620 -5.9620 5.4031 5.4031 5.5193 5.5193 5.5280 5.5280 5.5345 5.5345 5.6489 5.6489 5.6579 5.6579 10.1538 10.1538 10.1707 10.1707 10.1787 10.1787 15.1652 15.1652 15.1700 15.1700 15.2024 15.2024 16.1006 16.1008 k = 0.4661 0.5000 0.4661 ( 4466 PWs) bands (ev): -45.8721 -45.8721 -28.9654 -28.9654 -22.7531 -22.7531 -22.1190 -22.1190 -22.1181 -22.1181 -10.3038 -10.3038 -9.9319 -9.9319 -9.9300 -9.9300 -6.0127 -6.0127 -5.9719 -5.9719 -5.9620 -5.9620 5.4123 5.4123 5.5186 5.5186 5.5320 5.5320 5.5430 5.5430 5.6530 5.6530 5.6685 5.6685 10.1423 10.1423 10.1590 10.1590 10.1738 10.1738 15.1533 15.1533 15.1617 15.1617 15.1932 15.1932 16.1114 16.1114 k = 0.4576 0.5000 0.4576 ( 4474 PWs) bands (ev): -45.8722 -45.8722 -28.9655 -28.9655 -22.7528 -22.7528 -22.1189 -22.1189 -22.1175 -22.1175 -10.3038 -10.3038 -9.9325 -9.9325 -9.9296 -9.9296 -6.0170 -6.0170 -5.9773 -5.9773 -5.9619 -5.9619 5.4233 5.4233 5.5173 5.5173 5.5373 5.5373 5.5543 5.5543 5.6590 5.6590 5.6821 5.6821 10.1269 10.1269 10.1446 10.1446 10.1680 10.1680 15.1380 15.1380 15.1510 15.1510 15.1821 15.1821 16.1251 16.1253 k = 0.4492 0.5000 0.4492 ( 4478 PWs) bands (ev): -45.8722 -45.8722 -28.9656 -28.9656 -22.7523 -22.7523 -22.1187 -22.1187 -22.1167 -22.1167 -10.3039 -10.3039 -9.9332 -9.9332 -9.9291 -9.9291 -6.0230 -6.0230 -5.9834 -5.9834 -5.9613 -5.9613 5.4354 5.4354 5.5157 5.5157 5.5439 5.5439 5.5682 5.5682 5.6676 5.6676 5.6987 5.6987 10.1075 10.1075 10.1275 10.1275 10.1612 10.1612 15.1195 15.1195 15.1380 15.1380 15.1694 15.1694 16.1416 16.1422 k = 0.4407 0.5000 0.4407 ( 4482 PWs) bands (ev): -45.8723 -45.8723 -28.9658 -28.9658 -22.7518 -22.7518 -22.1184 -22.1184 -22.1158 -22.1158 -10.3040 -10.3040 -9.9341 -9.9341 -9.9286 -9.9286 -6.0307 -6.0307 -5.9902 -5.9902 -5.9604 -5.9604 5.4481 5.4481 5.5138 5.5138 5.5518 5.5518 5.5842 5.5842 5.6797 5.6797 5.7182 5.7182 10.0844 10.0844 10.1079 10.1079 10.1535 10.1535 15.0979 15.0979 15.1228 15.1228 15.1553 15.1553 16.1606 16.1607 k = 0.4322 0.5000 0.4322 ( 4484 PWs) bands (ev): -45.8723 -45.8723 -28.9660 -28.9660 -22.7512 -22.7512 -22.1181 -22.1181 -22.1147 -22.1147 -10.3040 -10.3040 -9.9352 -9.9352 -9.9279 -9.9279 -6.0404 -6.0404 -5.9974 -5.9974 -5.9591 -5.9591 5.4606 5.4606 5.5119 5.5119 5.5608 5.5608 5.6016 5.6016 5.6966 5.6966 5.7407 5.7407 10.0578 10.0578 10.0859 10.0859 10.1446 10.1446 15.0733 15.0733 15.1056 15.1056 15.1399 15.1399 16.1820 16.1841 k = 0.4237 0.5000 0.4237 ( 4480 PWs) bands (ev): -45.8724 -45.8724 -28.9661 -28.9661 -22.7505 -22.7505 -22.1178 -22.1178 -22.1135 -22.1135 -10.3041 -10.3041 -9.9363 -9.9363 -9.9271 -9.9271 -6.0521 -6.0521 -6.0051 -6.0051 -5.9573 -5.9573 5.4725 5.4725 5.5100 5.5100 5.5711 5.5711 5.6195 5.6195 5.7196 5.7196 5.7659 5.7659 10.0280 10.0280 10.0615 10.0615 10.1345 10.1345 15.0459 15.0459 15.0867 15.0867 15.1233 15.1233 16.2058 16.2060 k = 0.4153 0.5000 0.4153 ( 4472 PWs) bands (ev): -45.8724 -45.8724 -28.9663 -28.9663 -22.7498 -22.7498 -22.1175 -22.1175 -22.1121 -22.1121 -10.3042 -10.3042 -9.9376 -9.9376 -9.9262 -9.9262 -6.0655 -6.0655 -6.0131 -6.0131 -5.9552 -5.9552 5.4833 5.4833 5.5082 5.5082 5.5826 5.5826 5.6376 5.6376 5.7496 5.7496 5.7939 5.7939 9.9953 9.9953 10.0348 10.0348 10.1233 10.1233 15.0159 15.0159 15.0663 15.0663 15.1055 15.1055 16.2314 16.2326 k = 0.4068 0.5000 0.4068 ( 4472 PWs) bands (ev): -45.8725 -45.8725 -28.9666 -28.9666 -22.7490 -22.7490 -22.1171 -22.1171 -22.1107 -22.1107 -10.3044 -10.3044 -9.9389 -9.9389 -9.9253 -9.9253 -6.0806 -6.0806 -6.0216 -6.0216 -5.9529 -5.9529 5.4928 5.4928 5.5067 5.5067 5.5953 5.5953 5.6558 5.6558 5.7863 5.7863 5.8247 5.8247 9.9598 9.9598 10.0061 10.0061 10.1108 10.1108 14.9835 14.9835 15.0447 15.0447 15.0865 15.0865 16.2587 16.2598 k = 0.3983 0.5000 0.3983 ( 4476 PWs) bands (ev): -45.8726 -45.8726 -28.9668 -28.9668 -22.7481 -22.7481 -22.1167 -22.1167 -22.1091 -22.1091 -10.3045 -10.3045 -9.9404 -9.9404 -9.9242 -9.9242 -6.0972 -6.0972 -6.0305 -6.0305 -5.9503 -5.9503 5.5006 5.5006 5.5058 5.5058 5.6092 5.6092 5.6748 5.6748 5.8293 5.8293 5.8581 5.8581 9.9219 9.9219 9.9753 9.9753 10.0970 10.0970 14.9488 14.9488 15.0220 15.0220 15.0663 15.0663 16.2872 16.2874 k = 0.3898 0.5000 0.3898 ( 4476 PWs) bands (ev): -45.8726 -45.8726 -28.9671 -28.9671 -22.7472 -22.7472 -22.1162 -22.1162 -22.1074 -22.1074 -10.3047 -10.3047 -9.9420 -9.9420 -9.9230 -9.9230 -6.1152 -6.1152 -6.0399 -6.0399 -5.9476 -5.9476 5.5039 5.5039 5.5086 5.5086 5.6244 5.6244 5.6952 5.6952 5.8776 5.8776 5.8944 5.8944 9.8819 9.8819 9.9426 9.9426 10.0819 10.0819 14.9120 14.9120 14.9985 14.9985 15.0451 15.0451 16.3168 16.3185 k = 0.3814 0.5000 0.3814 ( 4476 PWs) bands (ev): -45.8727 -45.8727 -28.9673 -28.9673 -22.7461 -22.7461 -22.1157 -22.1157 -22.1055 -22.1055 -10.3049 -10.3049 -9.9437 -9.9437 -9.9217 -9.9217 -6.1344 -6.1344 -6.0498 -6.0498 -5.9447 -5.9447 5.5042 5.5042 5.5138 5.5138 5.6408 5.6408 5.7171 5.7171 5.9282 5.9282 5.9358 5.9358 9.8399 9.8399 9.9082 9.9082 10.0654 10.0654 14.8731 14.8731 14.9743 14.9743 15.0230 15.0230 16.3473 16.3536 k = 0.3729 0.5000 0.3729 ( 4464 PWs) bands (ev): -45.8728 -45.8728 -28.9676 -28.9676 -22.7451 -22.7451 -22.1152 -22.1152 -22.1036 -22.1036 -10.3052 -10.3052 -9.9455 -9.9455 -9.9203 -9.9203 -6.1547 -6.1547 -6.0601 -6.0601 -5.9419 -5.9419 5.5049 5.5049 5.5181 5.5181 5.6585 5.6585 5.7409 5.7409 5.9715 5.9715 5.9915 5.9915 9.7963 9.7963 9.8722 9.8722 10.0474 10.0474 14.8323 14.8323 14.9496 14.9496 14.9999 14.9999 16.3785 16.3801 k = 0.3644 0.5000 0.3644 ( 4468 PWs) bands (ev): -45.8729 -45.8729 -28.9679 -28.9679 -22.7440 -22.7440 -22.1146 -22.1146 -22.1016 -22.1016 -10.3055 -10.3055 -9.9474 -9.9474 -9.9188 -9.9188 -6.1760 -6.1760 -6.0709 -6.0709 -5.9391 -5.9391 5.5064 5.5064 5.5215 5.5215 5.6774 5.6774 5.7665 5.7665 6.0147 6.0147 6.0537 6.0537 9.7513 9.7513 9.8346 9.8346 10.0280 10.0280 14.7896 14.7896 14.9245 14.9245 14.9761 14.9761 16.4102 16.4131 k = 0.3559 0.5000 0.3559 ( 4470 PWs) bands (ev): -45.8730 -45.8730 -28.9683 -28.9683 -22.7428 -22.7428 -22.1140 -22.1140 -22.0994 -22.0994 -10.3058 -10.3058 -9.9493 -9.9493 -9.9171 -9.9171 -6.1981 -6.1981 -6.0822 -6.0822 -5.9364 -5.9364 5.5090 5.5090 5.5242 5.5242 5.6975 5.6975 5.7940 5.7940 6.0598 6.0598 6.1201 6.1201 9.7052 9.7052 9.7957 9.7957 10.0071 10.0071 14.7450 14.7450 14.8990 14.8990 14.9517 14.9517 16.4427 16.4436 k = 0.3475 0.5000 0.3475 ( 4470 PWs) bands (ev): -45.8731 -45.8731 -28.9686 -28.9686 -22.7416 -22.7416 -22.1134 -22.1134 -22.0972 -22.0972 -10.3062 -10.3062 -9.9513 -9.9513 -9.9154 -9.9154 -6.2210 -6.2210 -6.0938 -6.0938 -5.9338 -5.9338 5.5126 5.5126 5.5262 5.5262 5.7190 5.7190 5.8232 5.8232 6.1067 6.1067 6.1902 6.1902 9.6583 9.6583 9.7555 9.7555 9.9845 9.9845 14.6988 14.6988 14.8735 14.8735 14.9268 14.9268 16.4756 16.4761 k = 0.3390 0.5000 0.3390 ( 4470 PWs) bands (ev): -45.8732 -45.8732 -28.9690 -28.9690 -22.7403 -22.7403 -22.1128 -22.1128 -22.0948 -22.0948 -10.3066 -10.3066 -9.9534 -9.9534 -9.9135 -9.9135 -6.2445 -6.2445 -6.1058 -6.1058 -5.9315 -5.9315 5.5174 5.5174 5.5278 5.5278 5.7417 5.7417 5.8541 5.8541 6.1554 6.1554 6.2638 6.2638 9.6108 9.6108 9.7140 9.7140 9.9604 9.9604 14.6508 14.6508 14.8479 14.8479 14.9015 14.9015 16.5090 16.5094 k = 0.3305 0.5000 0.3305 ( 4474 PWs) bands (ev): -45.8733 -45.8733 -28.9693 -28.9693 -22.7390 -22.7390 -22.1121 -22.1121 -22.0924 -22.0924 -10.3071 -10.3071 -9.9555 -9.9555 -9.9115 -9.9115 -6.2686 -6.2686 -6.1182 -6.1182 -5.9294 -5.9294 5.5230 5.5230 5.5296 5.5296 5.7656 5.7656 5.8867 5.8867 6.2058 6.2058 6.3406 6.3406 9.5630 9.5630 9.6714 9.6714 9.9347 9.9347 14.6013 14.6013 14.8224 14.8224 14.8761 14.8761 16.5427 16.5438 k = 0.3220 0.5000 0.3220 ( 4474 PWs) bands (ev): -45.8735 -45.8735 -28.9697 -28.9697 -22.7376 -22.7376 -22.1114 -22.1114 -22.0899 -22.0899 -10.3077 -10.3077 -9.9576 -9.9576 -9.9094 -9.9094 -6.2931 -6.2931 -6.1308 -6.1308 -5.9275 -5.9275 5.5271 5.5271 5.5342 5.5342 5.7909 5.7909 5.9208 5.9208 6.2576 6.2576 6.4204 6.4204 9.5152 9.5152 9.6278 9.6278 9.9072 9.9072 14.5501 14.5501 14.7970 14.7970 14.8505 14.8505 16.5767 16.5779 k = 0.3136 0.5000 0.3136 ( 4474 PWs) bands (ev): -45.8736 -45.8736 -28.9701 -28.9701 -22.7363 -22.7363 -22.1106 -22.1106 -22.0874 -22.0874 -10.3084 -10.3084 -9.9598 -9.9598 -9.9072 -9.9072 -6.3179 -6.3179 -6.1437 -6.1437 -5.9261 -5.9261 5.5284 5.5284 5.5430 5.5430 5.8174 5.8174 5.9563 5.9563 6.3107 6.3107 6.5030 6.5030 9.4677 9.4677 9.5832 9.5832 9.8781 9.8781 14.4973 14.4973 14.7720 14.7720 14.8249 14.8249 16.6110 16.6117 k = 0.3051 0.5000 0.3051 ( 4470 PWs) bands (ev): -45.8737 -45.8737 -28.9705 -28.9705 -22.7349 -22.7349 -22.1098 -22.1098 -22.0848 -22.0848 -10.3092 -10.3092 -9.9619 -9.9619 -9.9049 -9.9049 -6.3430 -6.3430 -6.1569 -6.1569 -5.9250 -5.9250 5.5288 5.5288 5.5542 5.5542 5.8452 5.8452 5.9933 5.9933 6.3649 6.3649 6.5882 6.5882 9.4208 9.4208 9.5377 9.5377 9.8472 9.8472 14.4430 14.4430 14.7473 14.7473 14.7996 14.7996 16.6454 16.6749 k = 0.2966 0.5000 0.2966 ( 4470 PWs) bands (ev): -45.8738 -45.8738 -28.9709 -28.9709 -22.7334 -22.7334 -22.1090 -22.1090 -22.0821 -22.0821 -10.3100 -10.3100 -9.9640 -9.9640 -9.9025 -9.9025 -6.3682 -6.3682 -6.1702 -6.1702 -5.9243 -5.9243 5.5289 5.5289 5.5675 5.5675 5.8743 5.8743 6.0315 6.0315 6.4199 6.4199 6.6759 6.6759 9.3747 9.3747 9.4913 9.4913 9.8145 9.8145 14.3873 14.3873 14.7232 14.7232 14.7746 14.7746 16.6862 16.6943 k = 0.2881 0.5000 0.2881 ( 4462 PWs) bands (ev): -45.8739 -45.8739 -28.9713 -28.9713 -22.7320 -22.7320 -22.1082 -22.1082 -22.0794 -22.0794 -10.3110 -10.3110 -9.9661 -9.9661 -9.9000 -9.9000 -6.3935 -6.3935 -6.1836 -6.1836 -5.9240 -5.9240 5.5288 5.5288 5.5829 5.5829 5.9046 5.9046 6.0709 6.0709 6.4755 6.4755 6.7659 6.7659 9.3299 9.3299 9.4440 9.4440 9.7800 9.7800 14.3301 14.3301 14.6996 14.6996 14.7500 14.7500 16.7057 16.7072 k = 0.2797 0.5000 0.2797 ( 4462 PWs) bands (ev): -45.8741 -45.8741 -28.9718 -28.9718 -22.7305 -22.7305 -22.1074 -22.1074 -22.0766 -22.0766 -10.3121 -10.3121 -9.9682 -9.9682 -9.8973 -9.8973 -6.4188 -6.4188 -6.1972 -6.1972 -5.9243 -5.9243 5.5287 5.5287 5.6004 5.6004 5.9363 5.9363 6.1115 6.1115 6.5315 6.5315 6.8578 6.8578 9.2865 9.2865 9.3960 9.3960 9.7437 9.7437 14.2716 14.2716 14.6766 14.6766 14.7260 14.7260 16.7121 16.7123 k = 0.2712 0.5000 0.2712 ( 4450 PWs) bands (ev): -45.8742 -45.8742 -28.9722 -28.9722 -22.7290 -22.7290 -22.1065 -22.1065 -22.0738 -22.0738 -10.3133 -10.3133 -9.9702 -9.9702 -9.8946 -9.8946 -6.4440 -6.4440 -6.2108 -6.2108 -5.9249 -5.9249 5.5284 5.5284 5.6201 5.6201 5.9693 5.9693 6.1530 6.1530 6.5876 6.5876 6.9517 6.9517 9.2450 9.2450 9.3471 9.3471 9.7056 9.7056 14.2117 14.2117 14.6544 14.6544 14.7026 14.7026 16.7162 16.7162 k = 0.2627 0.5000 0.2627 ( 4458 PWs) bands (ev): -45.8743 -45.8743 -28.9726 -28.9726 -22.7275 -22.7275 -22.1056 -22.1056 -22.0710 -22.0710 -10.3147 -10.3147 -9.9721 -9.9721 -9.8918 -9.8918 -6.4690 -6.4690 -6.2245 -6.2245 -5.9261 -5.9261 5.5282 5.5282 5.6420 5.6420 6.0035 6.0035 6.1955 6.1955 6.6433 6.6433 7.0473 7.0473 9.2056 9.2056 9.2975 9.2975 9.6657 9.6657 14.1506 14.1506 14.6330 14.6330 14.6801 14.6801 16.7178 16.7178 k = 0.2542 0.5000 0.2542 ( 4446 PWs) bands (ev): -45.8745 -45.8745 -28.9731 -28.9731 -22.7260 -22.7260 -22.1047 -22.1047 -22.0681 -22.0681 -10.3162 -10.3162 -9.9739 -9.9739 -9.8889 -9.8889 -6.4937 -6.4937 -6.2381 -6.2381 -5.9278 -5.9278 5.5279 5.5279 5.6663 5.6663 6.0390 6.0390 6.2388 6.2388 6.6986 6.6986 7.1443 7.1443 9.1687 9.1687 9.2472 9.2472 9.6239 9.6239 14.0883 14.0883 14.6124 14.6124 14.6584 14.6584 16.7173 16.7174 k = 0.2458 0.5000 0.2458 ( 4446 PWs) bands (ev): -45.8746 -45.8746 -28.9735 -28.9735 -22.7245 -22.7245 -22.1038 -22.1038 -22.0653 -22.0653 -10.3178 -10.3178 -9.9757 -9.9757 -9.8859 -9.8859 -6.5182 -6.5182 -6.2517 -6.2517 -5.9300 -5.9300 5.5276 5.5276 5.6929 5.6929 6.0759 6.0759 6.2828 6.2828 6.7528 6.7528 7.2427 7.2427 9.1345 9.1345 9.1961 9.1961 9.5803 9.5803 14.0248 14.0248 14.5928 14.5928 14.6377 14.6377 16.7150 16.7150 k = 0.2373 0.5000 0.2373 ( 4446 PWs) bands (ev): -45.8747 -45.8747 -28.9739 -28.9739 -22.7230 -22.7230 -22.1029 -22.1029 -22.0624 -22.0624 -10.3196 -10.3196 -9.9773 -9.9773 -9.8829 -9.8829 -6.5422 -6.5422 -6.2652 -6.2652 -5.9326 -5.9326 5.5273 5.5273 5.7220 5.7220 6.1140 6.1140 6.3275 6.3275 6.8058 6.8058 7.3421 7.3421 9.1033 9.1033 9.1446 9.1446 9.5349 9.5349 13.9603 13.9603 14.5742 14.5742 14.6181 14.6181 16.7109 16.7109 k = 0.2288 0.5000 0.2288 ( 4446 PWs) bands (ev): -45.8748 -45.8748 -28.9744 -28.9744 -22.7215 -22.7215 -22.1019 -22.1019 -22.0596 -22.0596 -10.3215 -10.3215 -9.9787 -9.9787 -9.8797 -9.8797 -6.5658 -6.5658 -6.2786 -6.2786 -5.9358 -5.9358 5.5270 5.5270 5.7535 5.7535 6.1533 6.1533 6.3726 6.3726 6.8571 6.8571 7.4425 7.4425 9.0743 9.0743 9.0937 9.0937 9.4878 9.4878 13.8948 13.8948 14.5567 14.5567 14.5995 14.5995 16.7053 16.7053 k = 0.2203 0.5000 0.2203 ( 4442 PWs) bands (ev): -45.8750 -45.8750 -28.9748 -28.9748 -22.7200 -22.7200 -22.1010 -22.1010 -22.0568 -22.0568 -10.3237 -10.3237 -9.9801 -9.9801 -9.8766 -9.8766 -6.5889 -6.5889 -6.2918 -6.2918 -5.9394 -5.9394 5.5268 5.5268 5.7874 5.7874 6.1940 6.1940 6.4181 6.4181 6.9063 6.9063 7.5436 7.5436 9.0344 9.0344 9.0566 9.0566 9.4389 9.4389 13.8284 13.8284 14.5402 14.5402 14.5821 14.5821 16.6984 16.6984 k = 0.2119 0.5000 0.2119 ( 4440 PWs) bands (ev): -45.8751 -45.8751 -28.9753 -28.9753 -22.7185 -22.7185 -22.1001 -22.1001 -22.0540 -22.0540 -10.3259 -10.3259 -9.9813 -9.9813 -9.8733 -9.8733 -6.6114 -6.6114 -6.3049 -6.3049 -5.9435 -5.9435 5.5266 5.5266 5.8238 5.8238 6.2359 6.2359 6.4639 6.4639 6.9530 6.9530 7.6451 7.6451 8.9817 8.9817 9.0359 9.0359 9.3883 9.3883 13.7612 13.7612 14.5249 14.5249 14.5659 14.5659 16.6903 16.6903 k = 0.2034 0.5000 0.2034 ( 4442 PWs) bands (ev): -45.8752 -45.8752 -28.9757 -28.9757 -22.7171 -22.7171 -22.0991 -22.0991 -22.0512 -22.0512 -10.3283 -10.3283 -9.9823 -9.9823 -9.8701 -9.8701 -6.6333 -6.6333 -6.3177 -6.3177 -5.9479 -5.9479 5.5264 5.5264 5.8627 5.8627 6.2790 6.2790 6.5098 6.5098 6.9969 6.9969 7.7470 7.7470 8.9270 8.9270 9.0209 9.0209 9.3361 9.3361 13.6934 13.6934 14.5108 14.5108 14.5509 14.5509 16.6813 16.6813 k = 0.1949 0.5000 0.1949 ( 4430 PWs) bands (ev): -45.8753 -45.8753 -28.9761 -28.9761 -22.7157 -22.7157 -22.0982 -22.0982 -22.0484 -22.0484 -10.3309 -10.3309 -9.9832 -9.9832 -9.8668 -9.8668 -6.6546 -6.6546 -6.3302 -6.3302 -5.9528 -5.9528 5.5263 5.5263 5.9040 5.9040 6.3233 6.3233 6.5557 6.5557 7.0375 7.0375 7.8489 7.8489 8.8712 8.8712 9.0109 9.0109 9.2824 9.2824 13.6250 13.6250 14.4978 14.4978 14.5372 14.5372 16.6714 16.6714 k = 0.1864 0.5000 0.1864 ( 4442 PWs) bands (ev): -45.8755 -45.8755 -28.9766 -28.9766 -22.7143 -22.7143 -22.0972 -22.0972 -22.0458 -22.0458 -10.3335 -10.3335 -9.9839 -9.9839 -9.8635 -9.8635 -6.6752 -6.6752 -6.3424 -6.3424 -5.9580 -5.9580 5.5262 5.5262 5.9477 5.9477 6.3689 6.3689 6.6014 6.6014 7.0747 7.0747 7.9506 7.9506 8.8144 8.8144 9.0060 9.0060 9.2271 9.2271 13.5562 13.5562 14.4861 14.4861 14.5247 14.5247 16.6609 16.6609 k = 0.1780 0.5000 0.1780 ( 4442 PWs) bands (ev): -45.8756 -45.8756 -28.9770 -28.9770 -22.7129 -22.7129 -22.0963 -22.0963 -22.0431 -22.0431 -10.3363 -10.3363 -9.9845 -9.9845 -9.8602 -9.8602 -6.6950 -6.6950 -6.3544 -6.3544 -5.9635 -5.9635 5.5262 5.5262 5.9937 5.9937 6.4156 6.4156 6.6468 6.6468 7.1082 7.1082 8.0518 8.0518 8.7568 8.7568 9.0061 9.0061 9.1704 9.1704 13.4871 13.4871 14.4755 14.4755 14.5135 14.5135 16.6009 16.6009 k = 0.1695 0.5000 0.1695 ( 4430 PWs) bands (ev): -45.8757 -45.8757 -28.9774 -28.9774 -22.7116 -22.7116 -22.0954 -22.0954 -22.0405 -22.0405 -10.3392 -10.3392 -9.9849 -9.9849 -9.8569 -9.8569 -6.7141 -6.7141 -6.3659 -6.3659 -5.9693 -5.9693 5.5262 5.5262 6.0421 6.0421 6.4634 6.4634 6.6918 6.6918 7.1378 7.1378 8.1524 8.1524 8.6983 8.6983 9.0113 9.0113 9.1125 9.1125 13.4179 13.4179 14.4662 14.4662 14.5035 14.5035 16.4983 16.4983 k = 0.1610 0.5000 0.1610 ( 4446 PWs) bands (ev): -45.8758 -45.8758 -28.9778 -28.9778 -22.7103 -22.7103 -22.0945 -22.0945 -22.0380 -22.0380 -10.3422 -10.3422 -9.9852 -9.9852 -9.8536 -9.8536 -6.7324 -6.7324 -6.3771 -6.3771 -5.9753 -5.9753 5.5263 5.5263 6.0927 6.0927 6.5124 6.5124 6.7361 6.7361 7.1634 7.1634 8.2520 8.2520 8.6389 8.6389 9.0214 9.0214 9.0533 9.0533 13.3488 13.3488 14.4581 14.4581 14.4947 14.4947 16.3960 16.3960 k = 0.1525 0.5000 0.1525 ( 4450 PWs) bands (ev): -45.8759 -45.8759 -28.9782 -28.9782 -22.7091 -22.7091 -22.0937 -22.0937 -22.0356 -22.0356 -10.3452 -10.3452 -9.9854 -9.9854 -9.8504 -9.8504 -6.7498 -6.7498 -6.3879 -6.3879 -5.9814 -5.9814 5.5264 5.5264 6.1455 6.1455 6.5624 6.5624 6.7797 6.7797 7.1852 7.1852 8.3504 8.3504 8.5786 8.5786 8.9929 8.9929 9.0362 9.0362 13.2799 13.2799 14.4512 14.4512 14.4870 14.4870 16.2951 16.2951 k = 0.1441 0.5000 0.1441 ( 4446 PWs) bands (ev): -45.8760 -45.8760 -28.9785 -28.9785 -22.7079 -22.7079 -22.0928 -22.0928 -22.0333 -22.0333 -10.3483 -10.3483 -9.9854 -9.9854 -9.8472 -9.8472 -6.7664 -6.7664 -6.3982 -6.3982 -5.9877 -5.9877 5.5265 5.5265 6.2003 6.2003 6.6135 6.6135 6.8223 6.8223 7.2032 7.2032 8.4471 8.4471 8.5175 8.5175 8.9316 8.9316 9.0554 9.0554 13.2116 13.2116 14.4454 14.4454 14.4805 14.4805 16.1960 16.1960 k = 0.1356 0.5000 0.1356 ( 4444 PWs) bands (ev): -45.8761 -45.8761 -28.9789 -28.9789 -22.7067 -22.7067 -22.0920 -22.0920 -22.0310 -22.0310 -10.3514 -10.3514 -9.9853 -9.9853 -9.8441 -9.8441 -6.7822 -6.7822 -6.4081 -6.4081 -5.9940 -5.9940 5.5266 5.5266 6.2572 6.2572 6.6655 6.6655 6.8637 6.8637 7.2178 7.2178 8.4550 8.4550 8.5424 8.5424 8.8695 8.8695 9.0784 9.0784 13.1439 13.1439 14.4407 14.4407 14.4750 14.4750 16.0993 16.0993 k = 0.1271 0.5000 0.1271 ( 4432 PWs) bands (ev): -45.8762 -45.8762 -28.9792 -28.9792 -22.7056 -22.7056 -22.0912 -22.0912 -22.0289 -22.0289 -10.3544 -10.3544 -9.9851 -9.9851 -9.8411 -9.8411 -6.7970 -6.7970 -6.4175 -6.4175 -6.0003 -6.0003 5.5268 5.5268 6.3160 6.3160 6.7184 6.7184 6.9039 6.9039 7.2290 7.2290 8.3920 8.3920 8.6351 8.6351 8.8066 8.8066 9.1048 9.1048 13.0772 13.0772 14.4371 14.4371 14.4705 14.4705 16.0054 16.0054 k = 0.1186 0.5000 0.1186 ( 4436 PWs) bands (ev): -45.8763 -45.8763 -28.9795 -28.9795 -22.7046 -22.7046 -22.0905 -22.0905 -22.0269 -22.0269 -10.3575 -10.3575 -9.9849 -9.9849 -9.8381 -9.8381 -6.8110 -6.8110 -6.4264 -6.4264 -6.0065 -6.0065 5.5271 5.5271 6.3766 6.3766 6.7721 6.7721 6.9425 6.9425 7.2374 7.2374 8.3281 8.3281 8.7251 8.7251 8.7434 8.7434 9.1339 9.1339 13.0117 13.0117 14.4344 14.4344 14.4669 14.4669 15.9148 15.9148 k = 0.1102 0.5000 0.1102 ( 4440 PWs) bands (ev): -45.8764 -45.8764 -28.9799 -28.9799 -22.7036 -22.7036 -22.0898 -22.0898 -22.0249 -22.0249 -10.3605 -10.3605 -9.9846 -9.9846 -9.8353 -9.8353 -6.8240 -6.8240 -6.4347 -6.4347 -6.0126 -6.0126 5.5273 5.5273 6.4388 6.4388 6.8265 6.8265 6.9795 6.9795 7.2433 7.2433 8.2632 8.2632 8.6793 8.6793 8.8126 8.8126 9.1650 9.1650 12.9479 12.9479 14.4326 14.4326 14.4642 14.4642 15.8279 15.8279 k = 0.1017 0.5000 0.1017 ( 4434 PWs) bands (ev): -45.8765 -45.8765 -28.9801 -28.9801 -22.7027 -22.7027 -22.0891 -22.0891 -22.0231 -22.0231 -10.3634 -10.3634 -9.9842 -9.9842 -9.8326 -9.8326 -6.8361 -6.8361 -6.4426 -6.4426 -6.0186 -6.0186 5.5275 5.5275 6.5026 6.5026 6.8814 6.8814 7.0147 7.0147 7.2470 7.2470 8.1975 8.1975 8.6152 8.6152 8.8964 8.8964 9.1976 9.1976 12.8859 12.8859 14.4316 14.4316 14.4623 14.4623 15.7452 15.7452 k = 0.0932 0.5000 0.0932 ( 4454 PWs) bands (ev): -45.8766 -45.8766 -28.9804 -28.9804 -22.7018 -22.7018 -22.0884 -22.0884 -22.0214 -22.0214 -10.3661 -10.3661 -9.9838 -9.9838 -9.8301 -9.8301 -6.8472 -6.8472 -6.4498 -6.4498 -6.0243 -6.0243 5.5277 5.5277 6.5679 6.5679 6.9368 6.9368 7.0478 7.0478 7.2490 7.2490 8.1309 8.1309 8.5513 8.5513 8.9763 8.9763 9.2309 9.2309 12.8263 12.8263 14.4313 14.4313 14.4610 14.4610 15.6669 15.6670 k = 0.0847 0.5000 0.0847 ( 4450 PWs) bands (ev): -45.8766 -45.8766 -28.9807 -28.9807 -22.7011 -22.7011 -22.0879 -22.0879 -22.0199 -22.0199 -10.3688 -10.3688 -9.9833 -9.9833 -9.8277 -9.8277 -6.8574 -6.8574 -6.4565 -6.4565 -6.0297 -6.0297 5.5280 5.5280 6.6345 6.6345 6.9923 6.9923 7.0787 7.0787 7.2495 7.2495 8.0635 8.0635 8.4876 8.4876 9.0519 9.0519 9.2641 9.2641 12.7694 12.7694 14.4316 14.4316 14.4604 14.4604 15.5937 15.5937 k = 0.0763 0.5000 0.0763 ( 4456 PWs) bands (ev): -45.8767 -45.8767 -28.9809 -28.9809 -22.7003 -22.7003 -22.0873 -22.0873 -22.0184 -22.0184 -10.3712 -10.3712 -9.9829 -9.9829 -9.8255 -9.8255 -6.8667 -6.8667 -6.4626 -6.4626 -6.0347 -6.0347 5.5282 5.5282 6.7022 6.7022 7.0478 7.0478 7.1073 7.1073 7.2491 7.2491 7.9953 7.9953 8.4246 8.4246 9.1226 9.1226 9.2968 9.2968 12.7157 12.7157 14.4323 14.4323 14.4602 14.4602 15.5259 15.5259 k = 0.0678 0.5000 0.0678 ( 4444 PWs) bands (ev): -45.8767 -45.8767 -28.9811 -28.9811 -22.6997 -22.6997 -22.0868 -22.0868 -22.0172 -22.0172 -10.3735 -10.3735 -9.9825 -9.9825 -9.8234 -9.8234 -6.8750 -6.8750 -6.4681 -6.4681 -6.0394 -6.0394 5.5284 5.5284 6.7709 6.7709 7.1027 7.1027 7.1335 7.1335 7.2479 7.2479 7.9264 7.9264 8.3626 8.3626 9.1878 9.1878 9.3282 9.3282 12.6656 12.6656 14.4333 14.4333 14.4605 14.4605 15.4638 15.4638 k = 0.0593 0.5000 0.0593 ( 4444 PWs) bands (ev): -45.8768 -45.8768 -28.9813 -28.9813 -22.6991 -22.6991 -22.0864 -22.0864 -22.0160 -22.0160 -10.3755 -10.3755 -9.9820 -9.9820 -9.8216 -9.8216 -6.8823 -6.8823 -6.4729 -6.4729 -6.0436 -6.0436 5.5287 5.5287 6.8405 6.8405 7.1536 7.1536 7.1599 7.1599 7.2463 7.2463 7.8569 7.8569 8.3023 8.3023 9.2468 9.2468 9.3579 9.3579 12.6197 12.6197 14.4345 14.4345 14.4611 14.4611 15.4080 15.4080 k = 0.0508 0.5000 0.0508 ( 4448 PWs) bands (ev): -45.8768 -45.8768 -28.9814 -28.9814 -22.6986 -22.6986 -22.0860 -22.0860 -22.0150 -22.0150 -10.3774 -10.3774 -9.9817 -9.9817 -9.8200 -9.8200 -6.8886 -6.8886 -6.4772 -6.4772 -6.0474 -6.0474 5.5288 5.5288 6.9108 6.9108 7.1766 7.1766 7.2098 7.2098 7.2446 7.2446 7.7869 7.7869 8.2442 8.2442 9.2990 9.2990 9.3853 9.3853 12.5785 12.5785 14.4358 14.4358 14.4620 14.4620 15.3587 15.3587 k = 0.0424 0.5000 0.0424 ( 4456 PWs) bands (ev): -45.8769 -45.8769 -28.9816 -28.9816 -22.6982 -22.6982 -22.0857 -22.0857 -22.0142 -22.0142 -10.3789 -10.3789 -9.9813 -9.9813 -9.8186 -9.8186 -6.8940 -6.8940 -6.4808 -6.4808 -6.0506 -6.0506 5.5290 5.5290 6.9815 6.9815 7.1941 7.1941 7.2419 7.2419 7.2606 7.2606 7.7164 7.7164 8.1895 8.1895 9.3436 9.3436 9.4102 9.4102 12.5425 12.5425 14.4370 14.4370 14.4629 14.4629 15.3164 15.3164 k = 0.0339 0.5000 0.0339 ( 4456 PWs) bands (ev): -45.8769 -45.8769 -28.9817 -28.9817 -22.6978 -22.6978 -22.0854 -22.0854 -22.0135 -22.0135 -10.3803 -10.3803 -9.9810 -9.9810 -9.8175 -9.8175 -6.8984 -6.8984 -6.4837 -6.4837 -6.0533 -6.0533 5.5291 5.5291 7.0524 7.0524 7.2083 7.2083 7.2409 7.2409 7.3062 7.3062 7.6459 7.6459 8.1394 8.1394 9.3798 9.3798 9.4324 9.4324 12.5123 12.5123 14.4381 14.4381 14.4639 14.4639 15.2812 15.2812 k = 0.0254 0.5000 0.0254 ( 4456 PWs) bands (ev): -45.8769 -45.8769 -28.9818 -28.9818 -22.6976 -22.6976 -22.0852 -22.0852 -22.0129 -22.0129 -10.3813 -10.3813 -9.9808 -9.9808 -9.8166 -9.8166 -6.9018 -6.9018 -6.4861 -6.4861 -6.0555 -6.0555 5.5293 5.5293 7.1229 7.1229 7.2191 7.2191 7.2403 7.2403 7.3464 7.3464 7.5756 7.5756 8.0960 8.0960 9.4071 9.4071 9.4516 9.4516 12.4882 12.4882 14.4390 14.4390 14.4648 14.4648 15.2536 15.2536 k = 0.0169 0.5000 0.0169 ( 4456 PWs) bands (ev): -45.8769 -45.8769 -28.9818 -28.9818 -22.6974 -22.6974 -22.0851 -22.0851 -22.0125 -22.0125 -10.3820 -10.3820 -9.9806 -9.9806 -9.8159 -9.8159 -6.9043 -6.9043 -6.4877 -6.4877 -6.0570 -6.0570 5.5293 5.5293 7.1912 7.1912 7.2267 7.2267 7.2406 7.2406 7.3781 7.3781 7.5069 7.5069 8.0617 8.0617 9.4256 9.4256 9.4668 9.4668 12.4707 12.4707 14.4398 14.4398 14.4655 14.4655 15.2337 15.2337 k = 0.0085 0.5000 0.0085 ( 4456 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6972 -22.6972 -22.0850 -22.0850 -22.0123 -22.0123 -10.3825 -10.3825 -9.9805 -9.9805 -9.8156 -9.8156 -6.9058 -6.9058 -6.4887 -6.4887 -6.0579 -6.0579 5.5294 5.5294 7.2266 7.2266 7.2417 7.2417 7.2586 7.2586 7.3975 7.3975 7.4446 7.4446 8.0394 8.0394 9.4362 9.4362 9.4767 9.4767 12.4600 12.4600 14.4402 14.4402 14.4659 14.4659 15.2217 15.2217 k = 0.0000 0.5000-0.0000 ( 4436 PWs) bands (ev): -45.8770 -45.8770 -28.9819 -28.9819 -22.6972 -22.6972 -22.0849 -22.0849 -22.0122 -22.0122 -10.3826 -10.3826 -9.9805 -9.9805 -9.8154 -9.8154 -6.9062 -6.9062 -6.4890 -6.4890 -6.0582 -6.0582 5.5294 5.5294 7.2282 7.2282 7.2423 7.2423 7.2935 7.2935 7.3958 7.3958 7.4179 7.4179 8.0316 8.0316 9.4396 9.4396 9.4801 9.4801 12.4565 12.4565 14.4403 14.4403 14.4661 14.4661 15.2177 15.2177 k = 0.5000 0.5000-0.0000 ( 4468 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7285 -22.7285 -22.1257 -22.1257 -22.0430 -22.0430 -10.3240 -10.3240 -10.0084 -10.0084 -9.8477 -9.8477 -6.8884 -6.8884 -5.8543 -5.8543 -5.8366 -5.8366 4.9573 4.9573 5.4159 5.4159 5.6243 5.6243 7.0721 7.0721 7.0741 7.0741 8.1133 8.1133 8.1258 8.1258 8.5175 8.5175 10.0733 10.0733 14.4506 14.4506 14.4697 14.4697 14.8581 14.8581 16.2315 16.2315 k = 0.5000 0.5000 0.0119 ( 4468 PWs) bands (ev): -45.8745 -45.8745 -28.9730 -28.9730 -22.7285 -22.7285 -22.1256 -22.1256 -22.0431 -22.0431 -10.3239 -10.3239 -10.0083 -10.0083 -9.8478 -9.8478 -6.8873 -6.8873 -5.8545 -5.8545 -5.8368 -5.8368 4.9581 4.9581 5.4160 5.4160 5.6244 5.6244 7.0657 7.0657 7.0677 7.0677 8.1204 8.1204 8.1329 8.1329 8.5122 8.5122 10.0734 10.0734 14.4512 14.4512 14.4703 14.4703 14.8586 14.8586 16.2353 16.2353 k = 0.5000 0.5000 0.0238 ( 4484 PWs) bands (ev): -45.8745 -45.8745 -28.9729 -28.9729 -22.7286 -22.7286 -22.1256 -22.1256 -22.0434 -22.0434 -10.3238 -10.3238 -10.0079 -10.0079 -9.8483 -9.8483 -6.8838 -6.8838 -5.8550 -5.8550 -5.8373 -5.8373 4.9603 4.9603 5.4163 5.4163 5.6244 5.6244 7.0472 7.0472 7.0492 7.0492 8.1411 8.1411 8.1536 8.1536 8.4963 8.4963 10.0739 10.0739 14.4532 14.4532 14.4723 14.4723 14.8599 14.8599 16.2464 16.2464 k = 0.5000 0.5000 0.0357 ( 4484 PWs) bands (ev): -45.8745 -45.8745 -28.9729 -28.9729 -22.7287 -22.7287 -22.1256 -22.1256 -22.0440 -22.0440 -10.3236 -10.3236 -10.0074 -10.0074 -9.8490 -9.8490 -6.8781 -6.8781 -5.8560 -5.8560 -5.8381 -5.8381 4.9641 4.9641 5.4168 5.4168 5.6246 5.6246 7.0179 7.0179 7.0199 7.0199 8.1740 8.1740 8.1864 8.1864 8.4700 8.4700 10.0746 10.0746 14.4566 14.4566 14.4757 14.4757 14.8622 14.8622 16.2641 16.2641 k = 0.5000 0.5000 0.0476 ( 4476 PWs) bands (ev): -45.8745 -45.8745 -28.9728 -28.9728 -22.7290 -22.7290 -22.1255 -22.1255 -22.0448 -22.0448 -10.3232 -10.3232 -10.0067 -10.0067 -9.8499 -9.8499 -6.8701 -6.8701 -5.8573 -5.8573 -5.8393 -5.8393 4.9694 4.9694 5.4174 5.4174 5.6248 5.6248 6.9796 6.9796 6.9817 6.9817 8.2172 8.2172 8.2296 8.2296 8.4338 8.4338 10.0756 10.0756 14.4613 14.4613 14.4803 14.4803 14.8653 14.8653 16.2871 16.2871 k = 0.5000 0.5000 0.0595 ( 4468 PWs) bands (ev): -45.8744 -45.8744 -28.9727 -28.9727 -22.7292 -22.7292 -22.1254 -22.1254 -22.0458 -22.0458 -10.3228 -10.3228 -10.0058 -10.0058 -9.8512 -9.8512 -6.8599 -6.8599 -5.8589 -5.8589 -5.8408 -5.8408 4.9761 4.9761 5.4183 5.4183 5.6250 5.6250 6.9344 6.9344 6.9365 6.9365 8.2686 8.2686 8.2812 8.2812 8.3880 8.3880 10.0769 10.0769 14.4673 14.4673 14.4863 14.4863 14.8693 14.8693 16.3134 16.3134 k = 0.5000 0.5000 0.0714 ( 4472 PWs) bands (ev): -45.8744 -45.8744 -28.9726 -28.9726 -22.7296 -22.7296 -22.1253 -22.1253 -22.0470 -22.0470 -10.3223 -10.3223 -10.0046 -10.0046 -9.8526 -9.8526 -6.8475 -6.8475 -5.8609 -5.8609 -5.8427 -5.8427 4.9843 4.9843 5.4193 5.4193 5.6253 5.6253 6.8840 6.8840 6.8860 6.8860 8.3225 8.3225 8.3373 8.3373 8.3394 8.3394 10.0784 10.0784 14.4746 14.4746 14.4937 14.4937 14.8741 14.8741 16.3407 16.3407 k = 0.5000 0.5000 0.0833 ( 4464 PWs) bands (ev): -45.8744 -45.8744 -28.9725 -28.9725 -22.7300 -22.7300 -22.1252 -22.1252 -22.0484 -22.0484 -10.3218 -10.3218 -10.0033 -10.0033 -9.8544 -9.8544 -6.8330 -6.8330 -5.8633 -5.8633 -5.8448 -5.8448 4.9938 4.9938 5.4205 5.4205 5.6257 5.6257 6.8298 6.8298 6.8317 6.8317 8.2688 8.2688 8.3908 8.3908 8.4027 8.4027 10.0803 10.0803 14.4832 14.4832 14.5023 14.5023 14.8798 14.8798 16.3664 16.3664 k = 0.5000 0.5000 0.0952 ( 4464 PWs) bands (ev): -45.8743 -45.8743 -28.9723 -28.9723 -22.7304 -22.7304 -22.1251 -22.1251 -22.0500 -22.0500 -10.3211 -10.3211 -10.0018 -10.0018 -9.8563 -9.8563 -6.8164 -6.8164 -5.8660 -5.8660 -5.8473 -5.8473 5.0047 5.0047 5.4218 5.4218 5.6260 5.6260 6.7731 6.7731 6.7748 6.7748 8.1978 8.1978 8.4577 8.4577 8.4698 8.4698 10.0823 10.0823 14.4932 14.4932 14.5122 14.5122 14.8862 14.8862 16.3880 16.3880 k = 0.5000 0.5000 0.1071 ( 4464 PWs) bands (ev): -45.8742 -45.8742 -28.9721 -28.9721 -22.7309 -22.7309 -22.1250 -22.1250 -22.0518 -22.0518 -10.3204 -10.3204 -10.0001 -10.0001 -9.8585 -9.8585 -6.7978 -6.7978 -5.8690 -5.8690 -5.8500 -5.8500 5.0169 5.0169 5.4233 5.4233 5.6265 5.6265 6.7146 6.7146 6.7161 6.7161 8.1196 8.1196 8.5275 8.5275 8.5398 8.5398 10.0846 10.0846 14.5045 14.5045 14.5235 14.5235 14.8934 14.8934 16.4042 16.4042 k = 0.5000 0.5000 0.1190 ( 4472 PWs) bands (ev): -45.8742 -45.8742 -28.9720 -28.9720 -22.7315 -22.7315 -22.1248 -22.1248 -22.0538 -22.0538 -10.3197 -10.3197 -9.9983 -9.9983 -9.8609 -9.8609 -6.7773 -6.7773 -5.8722 -5.8722 -5.8530 -5.8530 5.0303 5.0303 5.4250 5.4250 5.6270 5.6270 6.6552 6.6552 6.6565 6.6565 8.0350 8.0350 8.5995 8.5995 8.6119 8.6119 10.0872 10.0872 14.5170 14.5170 14.5360 14.5360 14.9013 14.9013 16.4144 16.4144 k = 0.5000 0.5000 0.1310 ( 4472 PWs) bands (ev): -45.8741 -45.8741 -28.9717 -28.9717 -22.7321 -22.7321 -22.1246 -22.1246 -22.0559 -22.0559 -10.3189 -10.3189 -9.9963 -9.9963 -9.8634 -9.8634 -6.7550 -6.7550 -5.8758 -5.8758 -5.8563 -5.8563 5.0448 5.0448 5.4268 5.4268 5.6275 5.6275 6.5955 6.5955 6.5966 6.5966 7.9449 7.9449 8.6730 8.6730 8.6854 8.6854 10.0899 10.0899 14.5308 14.5308 14.5498 14.5498 14.9099 14.9099 16.4192 16.4192 k = 0.5000 0.5000 0.1429 ( 4472 PWs) bands (ev): -45.8741 -45.8741 -28.9715 -28.9715 -22.7327 -22.7327 -22.1245 -22.1245 -22.0582 -22.0582 -10.3180 -10.3180 -9.9941 -9.9941 -9.8661 -9.8661 -6.7310 -6.7310 -5.8796 -5.8796 -5.8598 -5.8598 5.0605 5.0605 5.4286 5.4286 5.6280 5.6280 6.5358 6.5358 6.5366 6.5366 7.8499 7.8499 8.7473 8.7473 8.7598 8.7598 10.0929 10.0929 14.5459 14.5459 14.5649 14.5649 14.9192 14.9192 16.4191 16.4191 k = 0.5000 0.5000 0.1548 ( 4480 PWs) bands (ev): -45.8740 -45.8740 -28.9713 -28.9713 -22.7334 -22.7334 -22.1243 -22.1243 -22.0605 -22.0605 -10.3171 -10.3171 -9.9918 -9.9918 -9.8689 -9.8689 -6.7053 -6.7053 -5.8837 -5.8837 -5.8635 -5.8635 5.0771 5.0771 5.4306 5.4306 5.6286 5.6286 6.4765 6.4765 6.4771 6.4771 7.7508 7.7508 8.8221 8.8221 8.8348 8.8348 10.0960 10.0960 14.5622 14.5622 14.5812 14.5812 14.9290 14.9290 16.4153 16.4153 k = 0.5000 0.5000 0.1667 ( 4480 PWs) bands (ev): -45.8739 -45.8739 -28.9711 -28.9711 -22.7342 -22.7342 -22.1241 -22.1241 -22.0630 -22.0630 -10.3162 -10.3162 -9.9894 -9.9894 -9.8719 -9.8719 -6.6781 -6.6781 -5.8880 -5.8880 -5.8675 -5.8675 5.0946 5.0946 5.4327 5.4327 5.6292 5.6292 6.4180 6.4180 6.4183 6.4183 7.6484 7.6484 8.8970 8.8970 8.9097 8.9097 10.0994 10.0994 14.5797 14.5797 14.5987 14.5987 14.9394 14.9394 16.4083 16.4083 k = 0.5000 0.5000 0.1786 ( 4480 PWs) bands (ev): -45.8738 -45.8738 -28.9708 -28.9708 -22.7349 -22.7349 -22.1239 -22.1239 -22.0657 -22.0657 -10.3153 -10.3153 -9.9869 -9.9869 -9.8750 -9.8750 -6.6495 -6.6495 -5.8924 -5.8924 -5.8716 -5.8716 5.1129 5.1129 5.4348 5.4348 5.6299 5.6299 6.3604 6.3604 6.3604 6.3604 7.5433 7.5433 8.9717 8.9717 8.9845 8.9845 10.1028 10.1028 14.5984 14.5984 14.6173 14.6173 14.9502 14.9502 16.3989 16.3989 k = 0.5000 0.5000 0.1905 ( 4484 PWs) bands (ev): -45.8737 -45.8737 -28.9705 -28.9705 -22.7358 -22.7358 -22.1236 -22.1236 -22.0683 -22.0683 -10.3144 -10.3144 -9.9843 -9.9843 -9.8781 -9.8781 -6.6197 -6.6197 -5.8971 -5.8971 -5.8758 -5.8758 5.1320 5.1320 5.4370 5.4370 5.6306 5.6306 6.3037 6.3037 6.3039 6.3039 7.4363 7.4363 9.0458 9.0458 9.0587 9.0587 10.1065 10.1065 14.6181 14.6181 14.6371 14.6371 14.9615 14.9615 16.3876 16.3876 k = 0.5000 0.5000 0.2024 ( 4484 PWs) bands (ev): -45.8737 -45.8737 -28.9703 -28.9703 -22.7366 -22.7366 -22.1234 -22.1234 -22.0711 -22.0711 -10.3135 -10.3135 -9.9816 -9.9816 -9.8813 -9.8813 -6.5888 -6.5888 -5.9018 -5.9018 -5.8802 -5.8802 5.1517 5.1517 5.4392 5.4392 5.6312 5.6312 6.2484 6.2484 6.2488 6.2488 7.3279 7.3279 9.1190 9.1190 9.1320 9.1320 10.1102 10.1102 14.6390 14.6390 14.6580 14.6580 14.9732 14.9732 16.3747 16.3747 k = 0.5000 0.5000 0.2143 ( 4476 PWs) bands (ev): -45.8736 -45.8736 -28.9700 -28.9700 -22.7375 -22.7375 -22.1232 -22.1232 -22.0739 -22.0739 -10.3126 -10.3126 -9.9788 -9.9788 -9.8845 -9.8845 -6.5570 -6.5570 -5.9067 -5.9067 -5.8847 -5.8847 5.1719 5.1719 5.4415 5.4415 5.6320 5.6320 6.1944 6.1944 6.1952 6.1952 7.2188 7.2188 9.1913 9.1913 9.2043 9.2043 10.1140 10.1140 14.6609 14.6609 14.6799 14.6799 14.9851 14.9851 16.3607 16.3607 k = 0.5000 0.5000 0.2262 ( 4492 PWs) bands (ev): -45.8735 -45.8735 -28.9697 -28.9697 -22.7384 -22.7384 -22.1230 -22.1230 -22.0767 -22.0767 -10.3117 -10.3117 -9.9759 -9.9759 -9.8877 -9.8877 -6.5244 -6.5244 -5.9117 -5.9117 -5.8893 -5.8893 5.1925 5.1925 5.4436 5.4436 5.6327 5.6327 6.1421 6.1421 6.1432 6.1432 7.1096 7.1096 9.2622 9.2622 9.2753 9.2753 10.1179 10.1179 14.6838 14.6838 14.7028 14.7028 14.9974 14.9974 16.3458 16.3458 k = 0.5000 0.5000 0.2381 ( 4484 PWs) bands (ev): -45.8734 -45.8734 -28.9694 -28.9694 -22.7393 -22.7393 -22.1227 -22.1227 -22.0796 -22.0796 -10.3109 -10.3109 -9.9731 -9.9731 -9.8909 -9.8909 -6.4911 -6.4911 -5.9168 -5.9168 -5.8939 -5.8939 5.2133 5.2133 5.4458 5.4458 5.6334 5.6334 6.0915 6.0915 6.0928 6.0928 7.0009 7.0009 9.3317 9.3317 9.3448 9.3448 10.1218 10.1218 14.7076 14.7076 14.7267 14.7267 15.0097 15.0097 16.3302 16.3302 k = 0.5000 0.5000 0.2500 ( 4492 PWs) bands (ev): -45.8733 -45.8733 -28.9691 -28.9691 -22.7403 -22.7403 -22.1225 -22.1225 -22.0825 -22.0825 -10.3100 -10.3100 -9.9702 -9.9702 -9.8941 -9.8941 -6.4574 -6.4574 -5.9218 -5.9218 -5.8986 -5.8986 5.2344 5.2344 5.4479 5.4479 5.6341 5.6341 6.0427 6.0427 6.0443 6.0443 6.8933 6.8933 9.3994 9.3994 9.4126 9.4126 10.1258 10.1258 14.7323 14.7323 14.7513 14.7513 15.0222 15.0222 16.3142 16.3142 k = 0.5000 0.5000 0.2619 ( 4484 PWs) bands (ev): -45.8732 -45.8732 -28.9688 -28.9688 -22.7412 -22.7412 -22.1222 -22.1222 -22.0853 -22.0853 -10.3093 -10.3093 -9.9673 -9.9673 -9.8972 -9.8972 -6.4235 -6.4235 -5.9269 -5.9269 -5.9033 -5.9033 5.2555 5.2555 5.4498 5.4498 5.6349 5.6349 5.9957 5.9957 5.9976 5.9976 6.7872 6.7872 9.4653 9.4653 9.4785 9.4785 10.1298 10.1298 14.7577 14.7577 14.7767 14.7767 15.0348 15.0348 16.2979 16.2979 k = 0.5000 0.5000 0.2738 ( 4484 PWs) bands (ev): -45.8731 -45.8731 -28.9686 -28.9686 -22.7422 -22.7422 -22.1220 -22.1220 -22.0881 -22.0881 -10.3085 -10.3085 -9.9644 -9.9644 -9.9002 -9.9002 -6.3894 -6.3894 -5.9319 -5.9319 -5.9079 -5.9079 5.2766 5.2766 5.4516 5.4516 5.6356 5.6356 5.9507 5.9507 5.9528 5.9528 6.6831 6.6831 9.5290 9.5290 9.5423 9.5423 10.1338 10.1338 14.7837 14.7837 14.8028 14.8028 15.0473 15.0473 16.2815 16.2815 k = 0.5000 0.5000 0.2857 ( 4484 PWs) bands (ev): -45.8730 -45.8730 -28.9683 -28.9683 -22.7431 -22.7431 -22.1218 -22.1218 -22.0909 -22.0909 -10.3079 -10.3079 -9.9615 -9.9615 -9.9032 -9.9032 -6.3555 -6.3555 -5.9369 -5.9369 -5.9125 -5.9125 5.2975 5.2975 5.4532 5.4532 5.6363 5.6363 5.9077 5.9077 5.9100 5.9100 6.5816 6.5816 9.5906 9.5906 9.6039 9.6039 10.1378 10.1378 14.8104 14.8104 14.8295 14.8295 15.0597 15.0597 16.2652 16.2652 k = 0.5000 0.5000 0.2976 ( 4492 PWs) bands (ev): -45.8729 -45.8729 -28.9680 -28.9680 -22.7441 -22.7441 -22.1216 -22.1216 -22.0936 -22.0936 -10.3073 -10.3073 -9.9587 -9.9587 -9.9060 -9.9060 -6.3219 -6.3219 -5.9418 -5.9418 -5.9170 -5.9170 5.3181 5.3181 5.4546 5.4546 5.6370 5.6370 5.8667 5.8667 5.8693 5.8693 6.4832 6.4832 9.6497 9.6497 9.6630 9.6630 10.1416 10.1416 14.8374 14.8374 14.8565 14.8565 15.0720 15.0720 16.2490 16.2490 k = 0.5000 0.5000 0.3095 ( 4492 PWs) bands (ev): -45.8729 -45.8729 -28.9677 -28.9677 -22.7450 -22.7450 -22.1213 -22.1213 -22.0962 -22.0962 -10.3067 -10.3067 -9.9559 -9.9559 -9.9088 -9.9088 -6.2889 -6.2889 -5.9465 -5.9465 -5.9215 -5.9215 5.3382 5.3382 5.4556 5.4556 5.6377 5.6377 5.8279 5.8279 5.8307 5.8307 6.3882 6.3882 9.7063 9.7063 9.7196 9.7196 10.1455 10.1455 14.8649 14.8649 14.8840 14.8840 15.0841 15.0841 16.2331 16.2331 k = 0.5000 0.5000 0.3214 ( 4476 PWs) bands (ev): -45.8728 -45.8728 -28.9674 -28.9674 -22.7459 -22.7459 -22.1211 -22.1211 -22.0988 -22.0988 -10.3062 -10.3062 -9.9532 -9.9532 -9.9114 -9.9114 -6.2565 -6.2565 -5.9511 -5.9511 -5.9258 -5.9258 5.3579 5.3579 5.4563 5.4563 5.6384 5.6384 5.7913 5.7913 5.7943 5.7943 6.2973 6.2973 9.7602 9.7602 9.7735 9.7735 10.1492 10.1492 14.8924 14.8924 14.9116 14.9116 15.0958 15.0958 16.2176 16.2176 k = 0.5000 0.5000 0.3333 ( 4468 PWs) bands (ev): -45.8727 -45.8727 -28.9672 -28.9672 -22.7468 -22.7468 -22.1209 -22.1209 -22.1012 -22.1012 -10.3057 -10.3057 -9.9506 -9.9506 -9.9138 -9.9138 -6.2251 -6.2251 -5.9555 -5.9555 -5.9300 -5.9300 5.3769 5.3769 5.4565 5.4565 5.6390 5.6390 5.7568 5.7568 5.7600 5.7600 6.2107 6.2107 9.8113 9.8113 9.8246 9.8246 10.1528 10.1528 14.9201 14.9201 14.9392 14.9392 15.1072 15.1072 16.2026 16.2026 k = 0.5000 0.5000 0.3452 ( 4468 PWs) bands (ev): -45.8726 -45.8726 -28.9669 -28.9669 -22.7477 -22.7477 -22.1207 -22.1207 -22.1036 -22.1036 -10.3053 -10.3053 -9.9481 -9.9481 -9.9161 -9.9161 -6.1949 -6.1949 -5.9596 -5.9596 -5.9340 -5.9340 5.3951 5.3951 5.4562 5.4562 5.6396 5.6396 5.7246 5.7246 5.7280 5.7280 6.1290 6.1290 9.8594 9.8594 9.8727 9.8727 10.1562 10.1562 14.9476 14.9476 14.9666 14.9666 15.1182 15.1182 16.1882 16.1882 k = 0.5000 0.5000 0.3571 ( 4468 PWs) bands (ev): -45.8725 -45.8725 -28.9667 -28.9667 -22.7485 -22.7485 -22.1205 -22.1205 -22.1058 -22.1058 -10.3050 -10.3050 -9.9457 -9.9457 -9.9183 -9.9183 -6.1660 -6.1660 -5.9635 -5.9635 -5.9378 -5.9378 5.4125 5.4125 5.4552 5.4552 5.6402 5.6402 5.6947 5.6947 5.6982 5.6982 6.0527 6.0527 9.9044 9.9044 9.9177 9.9177 10.1596 10.1596 14.9748 14.9748 14.9938 14.9938 15.1287 15.1287 16.1745 16.1745 k = 0.5000 0.5000 0.3690 ( 4484 PWs) bands (ev): -45.8725 -45.8725 -28.9665 -28.9665 -22.7493 -22.7493 -22.1203 -22.1203 -22.1078 -22.1078 -10.3047 -10.3047 -9.9435 -9.9435 -9.9203 -9.9203 -6.1387 -6.1387 -5.9670 -5.9670 -5.9413 -5.9413 5.4289 5.4289 5.4534 5.4534 5.6406 5.6406 5.6672 5.6672 5.6708 5.6708 5.9821 5.9821 9.9462 9.9462 9.9596 9.9596 10.1627 10.1627 15.0015 15.0015 15.0203 15.0203 15.1388 15.1388 16.1616 16.1616 k = 0.5000 0.5000 0.3810 ( 4484 PWs) bands (ev): -45.8724 -45.8724 -28.9663 -28.9663 -22.7500 -22.7500 -22.1202 -22.1202 -22.1097 -22.1097 -10.3045 -10.3045 -9.9414 -9.9414 -9.9221 -9.9221 -6.1132 -6.1132 -5.9702 -5.9702 -5.9447 -5.9447 5.4442 5.4442 5.4505 5.4505 5.6387 5.6387 5.6443 5.6443 5.6456 5.6456 5.9178 5.9178 9.9847 9.9847 9.9981 9.9981 10.1656 10.1656 15.0274 15.0274 15.0461 15.0461 15.1483 15.1483 16.1496 16.1496 k = 0.5000 0.5000 0.3929 ( 4480 PWs) bands (ev): -45.8724 -45.8724 -28.9661 -28.9661 -22.7507 -22.7507 -22.1200 -22.1200 -22.1115 -22.1115 -10.3043 -10.3043 -9.9395 -9.9395 -9.9237 -9.9237 -6.0898 -6.0898 -5.9728 -5.9728 -5.9478 -5.9478 5.4466 5.4466 5.4584 5.4584 5.6183 5.6183 5.6227 5.6227 5.6422 5.6422 5.8601 5.8601 10.0198 10.0198 10.0332 10.0332 10.1684 10.1684 15.0524 15.0524 15.0707 15.0707 15.1572 15.1572 16.1385 16.1386 k = 0.5000 0.5000 0.4048 ( 4480 PWs) bands (ev): -45.8723 -45.8723 -28.9659 -28.9659 -22.7513 -22.7513 -22.1199 -22.1199 -22.1131 -22.1131 -10.3042 -10.3042 -9.9377 -9.9377 -9.9252 -9.9252 -6.0688 -6.0688 -5.9749 -5.9749 -5.9506 -5.9506 5.4414 5.4414 5.4713 5.4713 5.5979 5.5979 5.6022 5.6022 5.6425 5.6425 5.8095 5.8095 10.0514 10.0514 10.0649 10.0649 10.1709 10.1709 15.0760 15.0760 15.0939 15.0939 15.1656 15.1656 16.1284 16.1284 k = 0.5000 0.5000 0.4167 ( 4488 PWs) bands (ev): -45.8723 -45.8723 -28.9658 -28.9658 -22.7519 -22.7519 -22.1197 -22.1197 -22.1145 -22.1145 -10.3040 -10.3040 -9.9361 -9.9361 -9.9265 -9.9265 -6.0504 -6.0504 -5.9761 -5.9761 -5.9531 -5.9531 5.4349 5.4349 5.4829 5.4829 5.5797 5.5797 5.5841 5.5841 5.6428 5.6428 5.7662 5.7662 10.0794 10.0794 10.0931 10.0931 10.1733 10.1733 15.0981 15.0981 15.1152 15.1152 15.1736 15.1736 16.1193 16.1194 k = 0.5000 0.5000 0.4286 ( 4484 PWs) bands (ev): -45.8722 -45.8722 -28.9656 -28.9656 -22.7523 -22.7523 -22.1196 -22.1196 -22.1158 -22.1158 -10.3039 -10.3039 -9.9347 -9.9347 -9.9276 -9.9276 -6.0351 -6.0351 -5.9763 -5.9763 -5.9553 -5.9553 5.4272 5.4272 5.4931 5.4931 5.5639 5.5639 5.5684 5.5684 5.6432 5.6432 5.7302 5.7302 10.1036 10.1036 10.1176 10.1176 10.1755 10.1755 15.1184 15.1184 15.1340 15.1340 15.1812 15.1812 16.1113 16.1113 k = 0.5000 0.5000 0.4405 ( 4484 PWs) bands (ev): -45.8722 -45.8722 -28.9655 -28.9655 -22.7528 -22.7528 -22.1195 -22.1195 -22.1169 -22.1169 -10.3039 -10.3039 -9.9335 -9.9335 -9.9286 -9.9286 -6.0233 -6.0233 -5.9750 -5.9750 -5.9572 -5.9572 5.4188 5.4188 5.5018 5.5018 5.5506 5.5506 5.5550 5.5550 5.6435 5.6435 5.7014 5.7014 10.1241 10.1241 10.1384 10.1384 10.1775 10.1775 15.1363 15.1363 15.1499 15.1499 15.1887 15.1887 16.1045 16.1045 k = 0.5000 0.5000 0.4524 ( 4464 PWs) bands (ev): -45.8721 -45.8721 -28.9654 -28.9654 -22.7531 -22.7531 -22.1195 -22.1195 -22.1177 -22.1177 -10.3038 -10.3038 -9.9325 -9.9325 -9.9294 -9.9294 -6.0153 -6.0153 -5.9723 -5.9723 -5.9588 -5.9588 5.4102 5.4102 5.5089 5.5089 5.5398 5.5398 5.5441 5.5441 5.6437 5.6437 5.6793 5.6793 10.1406 10.1406 10.1556 10.1556 10.1796 10.1796 15.1517 15.1517 15.1623 15.1623 15.1962 15.1962 16.0987 16.0991 k = 0.5000 0.5000 0.4643 ( 4448 PWs) bands (ev): -45.8721 -45.8721 -28.9653 -28.9653 -22.7534 -22.7534 -22.1194 -22.1194 -22.1184 -22.1184 -10.3038 -10.3038 -9.9317 -9.9317 -9.9300 -9.9300 -6.0104 -6.0104 -5.9686 -5.9686 -5.9600 -5.9600 5.4023 5.4023 5.5143 5.5143 5.5315 5.5315 5.5356 5.5356 5.6439 5.6439 5.6632 5.6632 10.1530 10.1530 10.1689 10.1689 10.1816 10.1816 15.1640 15.1640 15.1710 15.1710 15.2034 15.2034 16.0940 16.0942 k = 0.5000 0.5000 0.4762 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9653 -28.9653 -22.7536 -22.7536 -22.1194 -22.1194 -22.1189 -22.1189 -10.3037 -10.3037 -9.9312 -9.9312 -9.9304 -9.9304 -6.0079 -6.0079 -5.9650 -5.9650 -5.9609 -5.9609 5.3960 5.3960 5.5175 5.5175 5.5263 5.5263 5.5295 5.5295 5.6440 5.6440 5.6524 5.6524 10.1613 10.1613 10.1785 10.1785 10.1837 10.1837 15.1731 15.1732 15.1766 15.1766 15.2095 15.2095 16.0921 16.0960 k = 0.5000 0.5000 0.4881 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9652 -28.9652 -22.7537 -22.7537 -22.1193 -22.1193 -22.1192 -22.1192 -10.3037 -10.3037 -9.9308 -9.9308 -9.9306 -9.9306 -6.0067 -6.0067 -5.9625 -5.9625 -5.9614 -5.9614 5.3919 5.3919 5.5179 5.5179 5.5246 5.5246 5.5258 5.5258 5.6441 5.6441 5.6462 5.6462 10.1657 10.1657 10.1843 10.1843 10.1855 10.1855 15.1787 15.1787 15.1796 15.1796 15.2136 15.2136 16.0877 16.0885 k = 0.5000 0.5000 0.5000 ( 4416 PWs) bands (ev): -45.8721 -45.8721 -28.9652 -28.9652 -22.7538 -22.7538 -22.1193 -22.1193 -22.1193 -22.1193 -10.3037 -10.3037 -9.9307 -9.9307 -9.9307 -9.9307 -6.0064 -6.0064 -5.9616 -5.9616 -5.9616 -5.9616 5.3904 5.3904 5.5175 5.5175 5.5246 5.5246 5.5246 5.5246 5.6442 5.6442 5.6442 5.6442 10.1671 10.1671 10.1862 10.1862 10.1862 10.1862 15.1806 15.1806 15.1806 15.1806 15.2150 15.2150 16.0864 16.0870 Writing output data file CaTiO3.save init_run : 0.18s CPU 0.39s WALL ( 1 calls) electrons : 336.36s CPU 342.32s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 336.34s CPU 342.31s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.07s WALL ( 322 calls) cegterg : 322.87s CPU 327.08s WALL ( 1117 calls) Called by sum_band: Called by *egterg: h_psi : 165.66s CPU 167.76s WALL ( 21082 calls) s_psi : 5.11s CPU 5.08s WALL ( 21082 calls) g_psi : 0.53s CPU 0.46s WALL ( 19643 calls) cdiaghg : 127.72s CPU 129.35s WALL ( 19965 calls) cegterg:over : 10.70s CPU 11.13s WALL ( 19643 calls) cegterg:upda : 10.62s CPU 10.83s WALL ( 19643 calls) cegterg:last : 4.68s CPU 4.78s WALL ( 2450 calls) cdiaghg:chol : 6.94s CPU 7.06s WALL ( 19965 calls) cdiaghg:inve : 4.62s CPU 4.78s WALL ( 19965 calls) cdiaghg:para : 7.00s CPU 7.26s WALL ( 39930 calls) Called by h_psi: h_psi:vloc : 148.96s CPU 151.08s WALL ( 21082 calls) h_psi:vnl : 16.30s CPU 16.27s WALL ( 21082 calls) add_vuspsi : 7.67s CPU 7.84s WALL ( 21082 calls) General routines calbec : 8.61s CPU 8.37s WALL ( 21082 calls) fft : 0.00s CPU 0.00s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 141.33s CPU 143.39s WALL ( 1419504 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.23s CPU 0.21s WALL ( 644 calls) Parallel routines fft_scatter : 44.75s CPU 45.59s WALL ( 1419527 calls) PWSCF : 5m51.35s CPU 6m15.92s WALL This run was terminated on: 16:34:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=