Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:11: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./SrFeO3.save/ file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 37 22 6 1051 462 78 Max 38 23 7 1058 472 83 Sum 1361 793 241 37993 16831 2897 bravais-lattice index = 14 lattice parameter (alat) = 7.2771 a.u. unit-cell volume = 385.3627 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.277070 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 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 1221 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Fe 8.00 55.84500 Fe( 1.00) Sr 10.00 87.62000 Sr( 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= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901408 0.1901408), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098591 0.3098591), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014084 0.4014084), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014085 0.4014085), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 37993 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 16831 G-vectors FFT dimensions: ( 32, 32, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 136, 44) NL pseudopotentials 0.11 Mb ( 68, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1058) G-vector shells 0.00 Mb ( 266) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 136, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.15 Mb ( 110, 2, 44) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./SrFeO3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.1 secs Computing kpt #: 3 total cpu time spent up to now is 3.4 secs Computing kpt #: 4 total cpu time spent up to now is 3.7 secs Computing kpt #: 5 total cpu time spent up to now is 4.0 secs Computing kpt #: 6 total cpu time spent up to now is 4.2 secs Computing kpt #: 7 total cpu time spent up to now is 4.5 secs Computing kpt #: 8 total cpu time spent up to now is 4.8 secs Computing kpt #: 9 total cpu time spent up to now is 5.1 secs Computing kpt #: 10 total cpu time spent up to now is 5.3 secs Computing kpt #: 11 total cpu time spent up to now is 5.6 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.1 secs Computing kpt #: 14 total cpu time spent up to now is 6.3 secs Computing kpt #: 15 total cpu time spent up to now is 6.6 secs Computing kpt #: 16 total cpu time spent up to now is 6.8 secs Computing kpt #: 17 total cpu time spent up to now is 7.1 secs Computing kpt #: 18 total cpu time spent up to now is 7.3 secs Computing kpt #: 19 total cpu time spent up to now is 7.6 secs Computing kpt #: 20 total cpu time spent up to now is 7.9 secs Computing kpt #: 21 total cpu time spent up to now is 8.1 secs Computing kpt #: 22 total cpu time spent up to now is 8.4 secs Computing kpt #: 23 total cpu time spent up to now is 8.6 secs Computing kpt #: 24 total cpu time spent up to now is 8.9 secs Computing kpt #: 25 total cpu time spent up to now is 9.2 secs Computing kpt #: 26 total cpu time spent up to now is 9.4 secs Computing kpt #: 27 total cpu time spent up to now is 9.7 secs Computing kpt #: 28 total cpu time spent up to now is 10.0 secs Computing kpt #: 29 total cpu time spent up to now is 10.2 secs Computing kpt #: 30 total cpu time spent up to now is 10.5 secs Computing kpt #: 31 total cpu time spent up to now is 10.8 secs Computing kpt #: 32 total cpu time spent up to now is 11.1 secs Computing kpt #: 33 total cpu time spent up to now is 11.3 secs Computing kpt #: 34 total cpu time spent up to now is 11.6 secs Computing kpt #: 35 total cpu time spent up to now is 11.9 secs Computing kpt #: 36 total cpu time spent up to now is 12.2 secs Computing kpt #: 37 total cpu time spent up to now is 12.4 secs Computing kpt #: 38 total cpu time spent up to now is 12.7 secs Computing kpt #: 39 total cpu time spent up to now is 13.0 secs Computing kpt #: 40 total cpu time spent up to now is 13.3 secs Computing kpt #: 41 total cpu time spent up to now is 13.6 secs Computing kpt #: 42 total cpu time spent up to now is 13.9 secs Computing kpt #: 43 total cpu time spent up to now is 14.2 secs Computing kpt #: 44 total cpu time spent up to now is 14.5 secs Computing kpt #: 45 total cpu time spent up to now is 15.1 secs Computing kpt #: 46 total cpu time spent up to now is 15.3 secs Computing kpt #: 47 total cpu time spent up to now is 15.6 secs Computing kpt #: 48 total cpu time spent up to now is 15.9 secs Computing kpt #: 49 total cpu time spent up to now is 16.1 secs Computing kpt #: 50 total cpu time spent up to now is 16.4 secs Computing kpt #: 51 total cpu time spent up to now is 16.7 secs Computing kpt #: 52 total cpu time spent up to now is 16.9 secs Computing kpt #: 53 total cpu time spent up to now is 17.2 secs Computing kpt #: 54 total cpu time spent up to now is 17.4 secs Computing kpt #: 55 total cpu time spent up to now is 17.7 secs Computing kpt #: 56 total cpu time spent up to now is 18.0 secs Computing kpt #: 57 total cpu time spent up to now is 18.2 secs Computing kpt #: 58 total cpu time spent up to now is 18.5 secs Computing kpt #: 59 total cpu time spent up to now is 18.7 secs Computing kpt #: 60 total cpu time spent up to now is 19.0 secs Computing kpt #: 61 total cpu time spent up to now is 19.2 secs Computing kpt #: 62 total cpu time spent up to now is 19.5 secs Computing kpt #: 63 total cpu time spent up to now is 19.7 secs Computing kpt #: 64 total cpu time spent up to now is 20.0 secs Computing kpt #: 65 total cpu time spent up to now is 20.2 secs Computing kpt #: 66 total cpu time spent up to now is 20.4 secs Computing kpt #: 67 total cpu time spent up to now is 20.7 secs Computing kpt #: 68 total cpu time spent up to now is 20.9 secs Computing kpt #: 69 total cpu time spent up to now is 21.2 secs Computing kpt #: 70 total cpu time spent up to now is 21.4 secs Computing kpt #: 71 total cpu time spent up to now is 21.7 secs Computing kpt #: 72 total cpu time spent up to now is 22.0 secs Computing kpt #: 73 total cpu time spent up to now is 22.2 secs Computing kpt #: 74 total cpu time spent up to now is 22.5 secs Computing kpt #: 75 total cpu time spent up to now is 22.8 secs Computing kpt #: 76 total cpu time spent up to now is 23.1 secs Computing kpt #: 77 total cpu time spent up to now is 23.4 secs Computing kpt #: 78 total cpu time spent up to now is 23.7 secs Computing kpt #: 79 total cpu time spent up to now is 24.0 secs Computing kpt #: 80 total cpu time spent up to now is 24.3 secs Computing kpt #: 81 total cpu time spent up to now is 24.6 secs Computing kpt #: 82 total cpu time spent up to now is 24.9 secs Computing kpt #: 83 total cpu time spent up to now is 25.2 secs Computing kpt #: 84 total cpu time spent up to now is 25.4 secs Computing kpt #: 85 total cpu time spent up to now is 25.7 secs Computing kpt #: 86 total cpu time spent up to now is 26.0 secs Computing kpt #: 87 total cpu time spent up to now is 26.2 secs Computing kpt #: 88 total cpu time spent up to now is 26.5 secs Computing kpt #: 89 total cpu time spent up to now is 26.8 secs Computing kpt #: 90 total cpu time spent up to now is 27.0 secs Computing kpt #: 91 total cpu time spent up to now is 27.3 secs Computing kpt #: 92 total cpu time spent up to now is 27.5 secs Computing kpt #: 93 total cpu time spent up to now is 27.8 secs Computing kpt #: 94 total cpu time spent up to now is 28.1 secs Computing kpt #: 95 total cpu time spent up to now is 28.3 secs Computing kpt #: 96 total cpu time spent up to now is 28.6 secs Computing kpt #: 97 total cpu time spent up to now is 28.8 secs Computing kpt #: 98 total cpu time spent up to now is 29.1 secs Computing kpt #: 99 total cpu time spent up to now is 29.3 secs Computing kpt #: 100 total cpu time spent up to now is 29.6 secs Computing kpt #: 101 total cpu time spent up to now is 29.8 secs Computing kpt #: 102 total cpu time spent up to now is 30.1 secs Computing kpt #: 103 total cpu time spent up to now is 30.3 secs Computing kpt #: 104 total cpu time spent up to now is 30.6 secs Computing kpt #: 105 total cpu time spent up to now is 30.8 secs Computing kpt #: 106 total cpu time spent up to now is 31.0 secs Computing kpt #: 107 total cpu time spent up to now is 31.3 secs Computing kpt #: 108 total cpu time spent up to now is 31.5 secs Computing kpt #: 109 total cpu time spent up to now is 31.8 secs Computing kpt #: 110 total cpu time spent up to now is 32.0 secs Computing kpt #: 111 total cpu time spent up to now is 32.2 secs Computing kpt #: 112 total cpu time spent up to now is 32.5 secs Computing kpt #: 113 total cpu time spent up to now is 32.7 secs Computing kpt #: 114 total cpu time spent up to now is 32.9 secs Computing kpt #: 115 total cpu time spent up to now is 33.2 secs Computing kpt #: 116 total cpu time spent up to now is 33.4 secs Computing kpt #: 117 total cpu time spent up to now is 33.7 secs Computing kpt #: 118 total cpu time spent up to now is 33.9 secs Computing kpt #: 119 total cpu time spent up to now is 34.1 secs Computing kpt #: 120 total cpu time spent up to now is 34.3 secs Computing kpt #: 121 total cpu time spent up to now is 34.6 secs Computing kpt #: 122 total cpu time spent up to now is 34.8 secs Computing kpt #: 123 total cpu time spent up to now is 35.0 secs Computing kpt #: 124 total cpu time spent up to now is 35.3 secs Computing kpt #: 125 total cpu time spent up to now is 35.5 secs Computing kpt #: 126 total cpu time spent up to now is 35.7 secs Computing kpt #: 127 total cpu time spent up to now is 36.0 secs Computing kpt #: 128 total cpu time spent up to now is 36.2 secs Computing kpt #: 129 total cpu time spent up to now is 36.5 secs Computing kpt #: 130 total cpu time spent up to now is 36.7 secs Computing kpt #: 131 total cpu time spent up to now is 37.0 secs Computing kpt #: 132 total cpu time spent up to now is 37.2 secs Computing kpt #: 133 total cpu time spent up to now is 37.5 secs Computing kpt #: 134 total cpu time spent up to now is 37.7 secs Computing kpt #: 135 total cpu time spent up to now is 38.0 secs Computing kpt #: 136 total cpu time spent up to now is 38.2 secs Computing kpt #: 137 total cpu time spent up to now is 38.5 secs Computing kpt #: 138 total cpu time spent up to now is 38.8 secs Computing kpt #: 139 total cpu time spent up to now is 39.1 secs Computing kpt #: 140 total cpu time spent up to now is 39.4 secs Computing kpt #: 141 total cpu time spent up to now is 39.6 secs Computing kpt #: 142 total cpu time spent up to now is 39.8 secs Computing kpt #: 143 total cpu time spent up to now is 40.0 secs Computing kpt #: 144 total cpu time spent up to now is 40.2 secs Computing kpt #: 145 total cpu time spent up to now is 40.4 secs Computing kpt #: 146 total cpu time spent up to now is 40.6 secs Computing kpt #: 147 total cpu time spent up to now is 40.9 secs Computing kpt #: 148 total cpu time spent up to now is 41.1 secs Computing kpt #: 149 total cpu time spent up to now is 41.4 secs Computing kpt #: 150 total cpu time spent up to now is 41.7 secs Computing kpt #: 151 total cpu time spent up to now is 41.9 secs Computing kpt #: 152 total cpu time spent up to now is 42.2 secs Computing kpt #: 153 total cpu time spent up to now is 42.5 secs Computing kpt #: 154 total cpu time spent up to now is 42.8 secs Computing kpt #: 155 total cpu time spent up to now is 43.0 secs Computing kpt #: 156 total cpu time spent up to now is 43.3 secs Computing kpt #: 157 total cpu time spent up to now is 43.5 secs Computing kpt #: 158 total cpu time spent up to now is 43.8 secs Computing kpt #: 159 total cpu time spent up to now is 44.1 secs Computing kpt #: 160 total cpu time spent up to now is 44.4 secs Computing kpt #: 161 total cpu time spent up to now is 44.6 secs Computing kpt #: 162 total cpu time spent up to now is 44.9 secs Computing kpt #: 163 total cpu time spent up to now is 45.1 secs Computing kpt #: 164 total cpu time spent up to now is 45.4 secs Computing kpt #: 165 total cpu time spent up to now is 45.7 secs Computing kpt #: 166 total cpu time spent up to now is 45.9 secs Computing kpt #: 167 total cpu time spent up to now is 46.2 secs Computing kpt #: 168 total cpu time spent up to now is 46.4 secs Computing kpt #: 169 total cpu time spent up to now is 46.7 secs Computing kpt #: 170 total cpu time spent up to now is 47.0 secs Computing kpt #: 171 total cpu time spent up to now is 47.2 secs Computing kpt #: 172 total cpu time spent up to now is 47.5 secs Computing kpt #: 173 total cpu time spent up to now is 47.8 secs Computing kpt #: 174 total cpu time spent up to now is 48.0 secs Computing kpt #: 175 total cpu time spent up to now is 48.3 secs Computing kpt #: 176 total cpu time spent up to now is 48.6 secs Computing kpt #: 177 total cpu time spent up to now is 48.9 secs Computing kpt #: 178 total cpu time spent up to now is 49.2 secs Computing kpt #: 179 total cpu time spent up to now is 49.5 secs Computing kpt #: 180 total cpu time spent up to now is 49.9 secs Computing kpt #: 181 total cpu time spent up to now is 50.2 secs Computing kpt #: 182 total cpu time spent up to now is 50.5 secs Computing kpt #: 183 total cpu time spent up to now is 50.8 secs Computing kpt #: 184 total cpu time spent up to now is 51.1 secs Computing kpt #: 185 total cpu time spent up to now is 51.4 secs Computing kpt #: 186 total cpu time spent up to now is 51.9 secs Computing kpt #: 187 total cpu time spent up to now is 52.7 secs Computing kpt #: 188 total cpu time spent up to now is 53.0 secs Computing kpt #: 189 total cpu time spent up to now is 53.3 secs Computing kpt #: 190 total cpu time spent up to now is 53.6 secs Computing kpt #: 191 total cpu time spent up to now is 53.9 secs Computing kpt #: 192 total cpu time spent up to now is 54.2 secs Computing kpt #: 193 total cpu time spent up to now is 54.4 secs Computing kpt #: 194 total cpu time spent up to now is 54.7 secs Computing kpt #: 195 total cpu time spent up to now is 54.9 secs Computing kpt #: 196 total cpu time spent up to now is 55.2 secs Computing kpt #: 197 total cpu time spent up to now is 55.4 secs Computing kpt #: 198 total cpu time spent up to now is 55.7 secs Computing kpt #: 199 total cpu time spent up to now is 55.9 secs Computing kpt #: 200 total cpu time spent up to now is 56.1 secs Computing kpt #: 201 total cpu time spent up to now is 56.4 secs Computing kpt #: 202 total cpu time spent up to now is 56.6 secs Computing kpt #: 203 total cpu time spent up to now is 56.9 secs Computing kpt #: 204 total cpu time spent up to now is 57.1 secs Computing kpt #: 205 total cpu time spent up to now is 57.4 secs Computing kpt #: 206 total cpu time spent up to now is 57.6 secs Computing kpt #: 207 total cpu time spent up to now is 57.9 secs Computing kpt #: 208 total cpu time spent up to now is 58.2 secs Computing kpt #: 209 total cpu time spent up to now is 58.5 secs Computing kpt #: 210 total cpu time spent up to now is 58.8 secs Computing kpt #: 211 total cpu time spent up to now is 59.2 secs Computing kpt #: 212 total cpu time spent up to now is 59.6 secs Computing kpt #: 213 total cpu time spent up to now is 59.9 secs Computing kpt #: 214 total cpu time spent up to now is 60.3 secs Computing kpt #: 215 total cpu time spent up to now is 60.7 secs Computing kpt #: 216 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 61.5 secs Computing kpt #: 217 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 62.3 secs Computing kpt #: 218 total cpu time spent up to now is 62.6 secs Computing kpt #: 219 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 63.5 secs Computing kpt #: 220 total cpu time spent up to now is 64.3 secs Computing kpt #: 221 total cpu time spent up to now is 64.7 secs Computing kpt #: 222 total cpu time spent up to now is 65.0 secs Computing kpt #: 223 total cpu time spent up to now is 65.3 secs Computing kpt #: 224 total cpu time spent up to now is 65.6 secs Computing kpt #: 225 total cpu time spent up to now is 65.9 secs Computing kpt #: 226 total cpu time spent up to now is 66.2 secs Computing kpt #: 227 total cpu time spent up to now is 66.5 secs Computing kpt #: 228 total cpu time spent up to now is 66.8 secs Computing kpt #: 229 total cpu time spent up to now is 67.0 secs Computing kpt #: 230 total cpu time spent up to now is 67.3 secs Computing kpt #: 231 total cpu time spent up to now is 67.6 secs Computing kpt #: 232 total cpu time spent up to now is 67.8 secs Computing kpt #: 233 total cpu time spent up to now is 68.1 secs Computing kpt #: 234 total cpu time spent up to now is 68.4 secs Computing kpt #: 235 total cpu time spent up to now is 68.6 secs Computing kpt #: 236 total cpu time spent up to now is 68.9 secs Computing kpt #: 237 total cpu time spent up to now is 69.2 secs Computing kpt #: 238 total cpu time spent up to now is 69.4 secs Computing kpt #: 239 total cpu time spent up to now is 69.8 secs Computing kpt #: 240 total cpu time spent up to now is 70.0 secs Computing kpt #: 241 total cpu time spent up to now is 70.3 secs Computing kpt #: 242 total cpu time spent up to now is 70.5 secs Computing kpt #: 243 total cpu time spent up to now is 70.8 secs Computing kpt #: 244 total cpu time spent up to now is 71.0 secs Computing kpt #: 245 total cpu time spent up to now is 71.3 secs Computing kpt #: 246 total cpu time spent up to now is 71.5 secs Computing kpt #: 247 total cpu time spent up to now is 71.8 secs Computing kpt #: 248 total cpu time spent up to now is 72.0 secs Computing kpt #: 249 total cpu time spent up to now is 72.3 secs Computing kpt #: 250 total cpu time spent up to now is 72.6 secs Computing kpt #: 251 total cpu time spent up to now is 72.8 secs Computing kpt #: 252 total cpu time spent up to now is 73.1 secs Computing kpt #: 253 total cpu time spent up to now is 73.4 secs Computing kpt #: 254 total cpu time spent up to now is 73.6 secs Computing kpt #: 255 total cpu time spent up to now is 73.9 secs Computing kpt #: 256 total cpu time spent up to now is 74.2 secs Computing kpt #: 257 total cpu time spent up to now is 74.4 secs Computing kpt #: 258 total cpu time spent up to now is 74.7 secs Computing kpt #: 259 total cpu time spent up to now is 75.0 secs Computing kpt #: 260 total cpu time spent up to now is 75.2 secs Computing kpt #: 261 total cpu time spent up to now is 75.5 secs Computing kpt #: 262 total cpu time spent up to now is 75.7 secs Computing kpt #: 263 total cpu time spent up to now is 76.0 secs Computing kpt #: 264 total cpu time spent up to now is 76.3 secs Computing kpt #: 265 total cpu time spent up to now is 76.5 secs Computing kpt #: 266 total cpu time spent up to now is 76.8 secs Computing kpt #: 267 total cpu time spent up to now is 77.1 secs Computing kpt #: 268 total cpu time spent up to now is 77.3 secs Computing kpt #: 269 total cpu time spent up to now is 77.6 secs Computing kpt #: 270 total cpu time spent up to now is 77.9 secs Computing kpt #: 271 total cpu time spent up to now is 78.1 secs Computing kpt #: 272 total cpu time spent up to now is 78.4 secs Computing kpt #: 273 total cpu time spent up to now is 78.7 secs Computing kpt #: 274 total cpu time spent up to now is 79.0 secs Computing kpt #: 275 total cpu time spent up to now is 79.3 secs Computing kpt #: 276 total cpu time spent up to now is 79.5 secs Computing kpt #: 277 total cpu time spent up to now is 79.8 secs Computing kpt #: 278 total cpu time spent up to now is 80.1 secs Computing kpt #: 279 total cpu time spent up to now is 80.3 secs Computing kpt #: 280 total cpu time spent up to now is 80.6 secs Computing kpt #: 281 total cpu time spent up to now is 80.8 secs Computing kpt #: 282 total cpu time spent up to now is 81.1 secs Computing kpt #: 283 total cpu time spent up to now is 81.4 secs Computing kpt #: 284 total cpu time spent up to now is 81.6 secs Computing kpt #: 285 total cpu time spent up to now is 81.9 secs Computing kpt #: 286 total cpu time spent up to now is 82.1 secs Computing kpt #: 287 total cpu time spent up to now is 82.4 secs Computing kpt #: 288 total cpu time spent up to now is 82.6 secs Computing kpt #: 289 total cpu time spent up to now is 82.9 secs Computing kpt #: 290 total cpu time spent up to now is 83.2 secs Computing kpt #: 291 total cpu time spent up to now is 83.5 secs Computing kpt #: 292 total cpu time spent up to now is 83.7 secs Computing kpt #: 293 total cpu time spent up to now is 84.0 secs Computing kpt #: 294 total cpu time spent up to now is 84.2 secs Computing kpt #: 295 total cpu time spent up to now is 84.5 secs Computing kpt #: 296 total cpu time spent up to now is 84.8 secs Computing kpt #: 297 total cpu time spent up to now is 85.1 secs Computing kpt #: 298 total cpu time spent up to now is 85.4 secs Computing kpt #: 299 total cpu time spent up to now is 85.7 secs Computing kpt #: 300 total cpu time spent up to now is 85.9 secs Computing kpt #: 301 total cpu time spent up to now is 86.2 secs Computing kpt #: 302 total cpu time spent up to now is 86.5 secs Computing kpt #: 303 total cpu time spent up to now is 86.8 secs Computing kpt #: 304 total cpu time spent up to now is 87.1 secs Computing kpt #: 305 total cpu time spent up to now is 87.4 secs Computing kpt #: 306 total cpu time spent up to now is 87.7 secs Computing kpt #: 307 total cpu time spent up to now is 88.0 secs Computing kpt #: 308 total cpu time spent up to now is 88.4 secs Computing kpt #: 309 total cpu time spent up to now is 88.9 secs Computing kpt #: 310 total cpu time spent up to now is 89.3 secs Computing kpt #: 311 total cpu time spent up to now is 89.9 secs Computing kpt #: 312 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 90.7 secs Computing kpt #: 313 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 91.5 secs Computing kpt #: 314 total cpu time spent up to now is 91.8 secs Computing kpt #: 315 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 92.6 secs Computing kpt #: 316 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 93.5 secs ethr = 2.78E-08, avg # of iterations = 23.6 total cpu time spent up to now is 93.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -23.3493 -23.3493 -8.9370 -8.9370 -7.4600 -7.4600 -7.4600 -7.4600 -6.1265 -6.1265 -4.9981 -4.9981 -4.9981 -4.9981 5.1942 5.1942 5.2796 5.2796 5.2796 5.2796 7.8381 7.8381 7.8381 7.8381 7.8548 7.8548 7.9242 7.9242 7.9242 7.9242 8.0177 8.0177 8.4967 8.4967 8.5678 8.5678 8.5678 8.5678 9.2475 9.2475 9.2475 9.2475 14.7883 14.7883 k = 0.0000 0.0122-0.0000 ( 2103 PWs) bands (ev): -23.3492 -23.3492 -8.9369 -8.9369 -7.4608 -7.4608 -7.4600 -7.4600 -6.1260 -6.1260 -4.9980 -4.9980 -4.9974 -4.9974 5.1934 5.1934 5.2779 5.2779 5.2796 5.2796 7.8110 7.8110 7.8246 7.8246 7.8452 7.8452 7.9332 7.9332 7.9489 7.9489 8.0281 8.0281 8.4933 8.4933 8.5616 8.5616 8.5698 8.5698 9.2475 9.2475 9.2595 9.2595 14.7909 14.7910 k = 0.0000 0.0244-0.0000 ( 2103 PWs) bands (ev): -23.3491 -23.3491 -8.9367 -8.9367 -7.4631 -7.4631 -7.4598 -7.4598 -6.1244 -6.1244 -4.9977 -4.9977 -4.9954 -4.9954 5.1908 5.1908 5.2730 5.2730 5.2796 5.2796 7.7609 7.7609 7.7821 7.7821 7.8388 7.8388 7.9434 7.9434 7.9915 7.9915 8.0551 8.0551 8.4767 8.4767 8.5515 8.5515 8.5760 8.5760 9.2476 9.2476 9.2936 9.2936 14.7985 14.7993 k = 0.0000 0.0366-0.0000 ( 2103 PWs) bands (ev): -23.3489 -23.3489 -8.9364 -8.9364 -7.4669 -7.4669 -7.4595 -7.4595 -6.1218 -6.1218 -4.9971 -4.9971 -4.9920 -4.9920 5.1857 5.1857 5.2657 5.2657 5.2796 5.2796 7.7052 7.7052 7.7301 7.7301 7.8314 7.8314 7.9488 7.9488 8.0344 8.0344 8.0894 8.0894 8.4382 8.4382 8.5516 8.5516 8.5866 8.5866 9.2477 9.2477 9.3446 9.3446 14.8114 14.8114 k = 0.0000 0.0488-0.0000 ( 2103 PWs) bands (ev): -23.3486 -23.3486 -8.9359 -8.9359 -7.4721 -7.4721 -7.4590 -7.4590 -6.1183 -6.1183 -4.9964 -4.9964 -4.9874 -4.9874 5.1771 5.1771 5.2571 5.2571 5.2796 5.2796 7.6473 7.6473 7.6743 7.6743 7.8217 7.8217 7.9517 7.9517 8.0738 8.0738 8.1240 8.1240 8.3828 8.3828 8.5623 8.5623 8.6022 8.6022 9.2478 9.2478 9.4076 9.4076 14.8292 14.8292 k = 0.0000 0.0610-0.0000 ( 2104 PWs) bands (ev): -23.3482 -23.3482 -8.9354 -8.9354 -7.4787 -7.4787 -7.4585 -7.4585 -6.1139 -6.1139 -4.9955 -4.9955 -4.9814 -4.9814 5.1634 5.1634 5.2490 5.2490 5.2795 5.2795 7.5881 7.5881 7.6166 7.6166 7.8094 7.8094 7.9535 7.9535 8.1081 8.1081 8.1553 8.1553 8.3179 8.3179 8.5808 8.5808 8.6232 8.6232 9.2481 9.2481 9.4784 9.4784 14.8522 14.8522 k = 0.0000 0.0732-0.0000 ( 2104 PWs) bands (ev): -23.3478 -23.3478 -8.9348 -8.9348 -7.4865 -7.4865 -7.4578 -7.4578 -6.1086 -6.1086 -4.9943 -4.9943 -4.9742 -4.9742 5.1438 5.1438 5.2425 5.2425 5.2795 5.2795 7.5284 7.5284 7.5578 7.5578 7.7947 7.7947 7.9549 7.9549 8.1365 8.1365 8.1817 8.1817 8.2475 8.2475 8.6059 8.6059 8.6498 8.6498 9.2483 9.2483 9.5544 9.5544 14.8800 14.8800 k = 0.0000 0.0854-0.0000 ( 2096 PWs) bands (ev): -23.3473 -23.3473 -8.9341 -8.9341 -7.4952 -7.4952 -7.4571 -7.4571 -6.1027 -6.1027 -4.9930 -4.9930 -4.9659 -4.9659 5.1181 5.1181 5.2379 5.2379 5.2795 5.2795 7.4683 7.4683 7.4984 7.4984 7.7777 7.7777 7.9561 7.9561 8.1583 8.1583 8.1748 8.1748 8.2027 8.2027 8.6369 8.6369 8.6819 8.6819 9.2486 9.2486 9.6339 9.6339 14.9127 14.9127 k = 0.0000 0.0976-0.0000 ( 2088 PWs) bands (ev): -23.3467 -23.3467 -8.9335 -8.9335 -7.5050 -7.5050 -7.4562 -7.4562 -6.0961 -6.0961 -4.9915 -4.9915 -4.9564 -4.9564 5.0870 5.0870 5.2349 5.2349 5.2795 5.2795 7.4081 7.4081 7.4387 7.4387 7.7584 7.7584 7.9573 7.9573 8.0982 8.0982 8.1763 8.1763 8.2184 8.2184 8.6732 8.6732 8.7190 8.7190 9.2490 9.2490 9.7153 9.7153 14.9502 14.9502 k = 0.0000 0.1098-0.0000 ( 2080 PWs) bands (ev): -23.3460 -23.3460 -8.9328 -8.9328 -7.5154 -7.5154 -7.4552 -7.4552 -6.0889 -6.0889 -4.9898 -4.9898 -4.9459 -4.9459 5.0512 5.0512 5.2331 5.2331 5.2795 5.2795 7.3480 7.3480 7.3791 7.3791 7.7372 7.7372 7.9584 7.9584 8.0221 8.0221 8.1879 8.1879 8.2292 8.2292 8.7139 8.7139 8.7602 8.7602 9.2495 9.2495 9.7978 9.7978 14.9922 14.9922 k = 0.0000 0.1220-0.0000 ( 2080 PWs) bands (ev): -23.3452 -23.3452 -8.9322 -8.9322 -7.5265 -7.5265 -7.4541 -7.4541 -6.0814 -6.0814 -4.9879 -4.9879 -4.9343 -4.9343 5.0115 5.0115 5.2321 5.2321 5.2796 5.2796 7.2882 7.2882 7.3196 7.3196 7.7141 7.7141 7.9456 7.9456 7.9596 7.9596 8.1952 8.1952 8.2357 8.2357 8.7580 8.7580 8.8048 8.8048 9.2500 9.2500 9.8808 9.8808 15.0388 15.0388 k = 0.0000 0.1341-0.0000 ( 2084 PWs) bands (ev): -23.3444 -23.3444 -8.9317 -8.9317 -7.5380 -7.5380 -7.4529 -7.4529 -6.0735 -6.0735 -4.9859 -4.9859 -4.9219 -4.9219 4.9684 4.9684 5.2316 5.2316 5.2797 5.2797 7.2287 7.2287 7.2606 7.2606 7.6893 7.6893 7.8694 7.8694 7.9609 7.9609 8.1990 8.1990 8.2388 8.2388 8.8047 8.8047 8.8517 8.8517 9.2505 9.2505 9.9635 9.9635 15.0897 15.0897 k = 0.0000 0.1463-0.0000 ( 2088 PWs) bands (ev): -23.3436 -23.3436 -8.9313 -8.9313 -7.5498 -7.5498 -7.4517 -7.4517 -6.0653 -6.0653 -4.9838 -4.9838 -4.9087 -4.9087 4.9225 4.9225 5.2316 5.2316 5.2798 5.2798 7.1699 7.1699 7.2020 7.2020 7.6631 7.6631 7.7936 7.7936 7.9622 7.9622 8.1998 8.1998 8.2391 8.2391 8.8531 8.8531 8.9003 8.9003 9.2511 9.2511 10.0459 10.0459 15.1447 15.1447 k = 0.0000 0.1585-0.0000 ( 2088 PWs) bands (ev): -23.3427 -23.3427 -8.9311 -8.9311 -7.5616 -7.5616 -7.4504 -7.4504 -6.0570 -6.0570 -4.9815 -4.9815 -4.8948 -4.8948 4.8742 4.8742 5.2320 5.2320 5.2800 5.2800 7.1116 7.1116 7.1442 7.1442 7.6356 7.6356 7.7187 7.7187 7.9635 7.9635 8.1984 8.1984 8.2372 8.2372 8.9026 8.9026 8.9498 8.9498 9.2519 9.2519 10.1274 10.1274 15.2036 15.2036 k = 0.0000 0.1707-0.0000 ( 2076 PWs) bands (ev): -23.3417 -23.3417 -8.9311 -8.9311 -7.5733 -7.5733 -7.4490 -7.4490 -6.0487 -6.0487 -4.9791 -4.9791 -4.8803 -4.8803 4.8240 4.8240 5.2326 5.2326 5.2803 5.2803 7.0543 7.0543 7.0872 7.0872 7.6071 7.6071 7.6448 7.6448 7.9650 7.9650 8.1951 8.1951 8.2334 8.2334 8.9527 8.9527 8.9998 8.9998 9.2530 9.2530 10.2078 10.2078 15.2663 15.2663 k = 0.0000 0.1829-0.0000 ( 2076 PWs) bands (ev): -23.3407 -23.3407 -8.9314 -8.9314 -7.5849 -7.5849 -7.4475 -7.4475 -6.0403 -6.0403 -4.9766 -4.9766 -4.8652 -4.8652 4.7723 4.7723 5.2335 5.2335 5.2806 5.2806 6.9977 6.9977 7.0310 7.0310 7.5721 7.5721 7.5777 7.5777 7.9664 7.9664 8.1904 8.1904 8.2282 8.2282 9.0029 9.0029 9.0494 9.0494 9.2543 9.2543 10.2868 10.2868 15.3325 15.3325 k = 0.0000 0.1951-0.0000 ( 2080 PWs) bands (ev): -23.3397 -23.3397 -8.9319 -8.9319 -7.5961 -7.5961 -7.4460 -7.4460 -6.0319 -6.0319 -4.9740 -4.9740 -4.8497 -4.8497 4.7194 4.7194 5.2346 5.2346 5.2811 5.2811 6.9422 6.9422 6.9759 6.9759 7.5007 7.5007 7.5477 7.5477 7.9679 7.9679 8.1846 8.1846 8.2219 8.2219 9.0529 9.0529 9.0982 9.0982 9.2563 9.2563 10.3640 10.3640 15.4019 15.4019 k = 0.0000 0.2073-0.0000 ( 2084 PWs) bands (ev): -23.3386 -23.3386 -8.9327 -8.9327 -7.6069 -7.6069 -7.4444 -7.4444 -6.0237 -6.0237 -4.9713 -4.9713 -4.8340 -4.8340 4.6658 4.6658 5.2360 5.2360 5.2816 5.2816 6.8877 6.8877 6.9219 6.9219 7.4308 7.4308 7.5171 7.5171 7.9694 7.9694 8.1778 8.1778 8.2147 8.2147 9.1023 9.1023 9.1451 9.1451 9.2596 9.2596 10.4395 10.4395 15.4741 15.4741 k = 0.0000 0.2195-0.0000 ( 2092 PWs) bands (ev): -23.3376 -23.3376 -8.9338 -8.9338 -7.6172 -7.6172 -7.4429 -7.4429 -6.0157 -6.0157 -4.9686 -4.9686 -4.8180 -4.8180 4.6118 4.6118 5.2376 5.2376 5.2822 5.2822 6.8343 6.8343 6.8690 6.8690 7.3626 7.3626 7.4864 7.4864 7.9709 7.9709 8.1704 8.1704 8.2068 8.2068 9.1510 9.1510 9.1875 9.1875 9.2666 9.2666 10.5129 10.5129 15.5484 15.5485 k = 0.0000 0.2317-0.0000 ( 2092 PWs) bands (ev): -23.3365 -23.3365 -8.9352 -8.9352 -7.6268 -7.6268 -7.4413 -7.4413 -6.0078 -6.0078 -4.9658 -4.9658 -4.8019 -4.8019 4.5578 4.5578 5.2394 5.2394 5.2830 5.2830 6.7822 6.7822 6.8175 6.8175 7.2962 7.2962 7.4555 7.4555 7.9725 7.9725 8.1625 8.1625 8.1984 8.1984 9.1988 9.1988 9.2190 9.2190 9.2836 9.2836 10.5842 10.5842 15.6195 15.6195 k = 0.0000 0.2439-0.0000 ( 2092 PWs) bands (ev): -23.3354 -23.3354 -8.9370 -8.9370 -7.6358 -7.6358 -7.4396 -7.4396 -6.0002 -6.0002 -4.9630 -4.9630 -4.7859 -4.7859 4.5041 4.5041 5.2414 5.2414 5.2839 5.2839 6.7315 6.7315 6.7674 6.7674 7.2317 7.2317 7.4248 7.4248 7.9741 7.9741 8.1541 8.1541 8.1897 8.1897 9.2344 9.2344 9.2454 9.2454 9.3155 9.3155 10.6531 10.6531 15.6912 15.6912 k = 0.0000 0.2561-0.0000 ( 2080 PWs) bands (ev): -23.3342 -23.3342 -8.9390 -8.9390 -7.6439 -7.6439 -7.4380 -7.4380 -5.9928 -5.9928 -4.9602 -4.9602 -4.7699 -4.7699 4.4510 4.4510 5.2436 5.2436 5.2848 5.2848 6.6822 6.6822 6.7188 6.7188 7.1692 7.1692 7.3943 7.3943 7.9758 7.9758 8.1456 8.1456 8.1808 8.1808 9.2408 9.2408 9.2909 9.2909 9.3554 9.3554 10.7195 10.7195 15.7633 15.7633 k = 0.0000 0.2683-0.0000 ( 2080 PWs) bands (ev): -23.3331 -23.3331 -8.9414 -8.9414 -7.6514 -7.6514 -7.4364 -7.4364 -5.9857 -5.9857 -4.9574 -4.9574 -4.7541 -4.7541 4.3987 4.3987 5.2461 5.2461 5.2860 5.2860 6.6344 6.6344 6.6718 6.6718 7.1089 7.1089 7.3643 7.3643 7.9773 7.9773 8.1370 8.1370 8.1717 8.1717 9.2439 9.2439 9.3348 9.3348 9.3970 9.3970 10.7833 10.7833 15.8353 15.8353 k = 0.0000 0.2805-0.0000 ( 2080 PWs) bands (ev): -23.3320 -23.3320 -8.9441 -8.9441 -7.6580 -7.6580 -7.4348 -7.4348 -5.9789 -5.9789 -4.9546 -4.9546 -4.7386 -4.7386 4.3477 4.3477 5.2487 5.2487 5.2872 5.2872 6.5882 6.5882 6.6265 6.6265 7.0508 7.0508 7.3349 7.3349 7.9789 7.9789 8.1283 8.1283 8.1626 8.1626 9.2457 9.2457 9.3771 9.3771 9.4382 9.4382 10.8443 10.8443 15.9068 15.9068 k = 0.0000 0.2927-0.0000 ( 2076 PWs) bands (ev): -23.3309 -23.3309 -8.9470 -8.9470 -7.6639 -7.6639 -7.4332 -7.4332 -5.9725 -5.9725 -4.9518 -4.9518 -4.7235 -4.7235 4.2980 4.2980 5.2515 5.2515 5.2886 5.2886 6.5438 6.5438 6.5828 6.5828 6.9951 6.9951 7.3063 7.3063 7.9804 7.9804 8.1196 8.1196 8.1536 8.1536 9.2469 9.2469 9.4178 9.4178 9.4783 9.4783 10.9027 10.9027 15.9775 15.9775 k = 0.0000 0.3049-0.0000 ( 2084 PWs) bands (ev): -23.3299 -23.3299 -8.9502 -8.9502 -7.6690 -7.6690 -7.4316 -7.4316 -5.9663 -5.9663 -4.9491 -4.9491 -4.7089 -4.7089 4.2500 4.2500 5.2545 5.2545 5.2901 5.2901 6.5010 6.5010 6.5410 6.5410 6.9419 6.9419 7.2786 7.2786 7.9819 7.9819 8.1111 8.1111 8.1447 8.1447 9.2478 9.2478 9.4567 9.4567 9.5169 9.5169 10.9579 10.9579 16.0469 16.0469 k = 0.0000 0.3171-0.0000 ( 2088 PWs) bands (ev): -23.3288 -23.3288 -8.9536 -8.9536 -7.6733 -7.6733 -7.4301 -7.4301 -5.9606 -5.9606 -4.9465 -4.9465 -4.6948 -4.6948 4.2039 4.2039 5.2577 5.2577 5.2917 5.2917 6.4601 6.4601 6.5012 6.5012 6.8912 6.8912 7.2519 7.2519 7.9833 7.9833 8.1028 8.1028 8.1360 8.1360 9.2485 9.2485 9.4937 9.4937 9.5539 9.5539 11.0100 11.0100 16.1147 16.1147 k = 0.0000 0.3293-0.0000 ( 2080 PWs) bands (ev): -23.3278 -23.3278 -8.9570 -8.9570 -7.6770 -7.6770 -7.4286 -7.4286 -5.9551 -5.9551 -4.9439 -4.9439 -4.6813 -4.6813 4.1599 4.1599 5.2610 5.2610 5.2935 5.2935 6.4213 6.4213 6.4633 6.4633 6.8433 6.8433 7.2263 7.2263 7.9849 7.9849 8.0948 8.0948 8.1276 8.1276 9.2490 9.2490 9.5288 9.5288 9.5890 9.5890 11.0592 11.0592 16.1803 16.1803 k = 0.0000 0.3415-0.0000 ( 2080 PWs) bands (ev): -23.3269 -23.3269 -8.9606 -8.9606 -7.6800 -7.6800 -7.4272 -7.4272 -5.9501 -5.9501 -4.9415 -4.9415 -4.6685 -4.6685 4.1182 4.1182 5.2644 5.2644 5.2953 5.2953 6.3844 6.3844 6.4275 6.4275 6.7982 6.7982 7.2021 7.2021 7.9863 7.9863 8.0871 8.0871 8.1196 8.1196 9.2495 9.2495 9.5618 9.5618 9.6221 9.6221 11.1051 11.1051 16.2435 16.2435 k = 0.0000 0.3537-0.0000 ( 2076 PWs) bands (ev): -23.3260 -23.3260 -8.9642 -8.9642 -7.6825 -7.6825 -7.4259 -7.4259 -5.9454 -5.9454 -4.9392 -4.9392 -4.6564 -4.6564 4.0789 4.0789 5.2679 5.2679 5.2972 5.2972 6.3497 6.3497 6.3939 6.3939 6.7560 6.7560 7.1792 7.1792 7.9876 7.9876 8.0798 8.0798 8.1119 8.1119 9.2499 9.2499 9.5927 9.5927 9.6531 9.6531 11.1480 11.1480 16.3039 16.3039 k = 0.0000 0.3659-0.0000 ( 2076 PWs) bands (ev): -23.3251 -23.3251 -8.9678 -8.9678 -7.6844 -7.6844 -7.4246 -7.4246 -5.9411 -5.9411 -4.9370 -4.9370 -4.6451 -4.6451 4.0422 4.0422 5.2715 5.2715 5.2991 5.2991 6.3172 6.3172 6.3626 6.3626 6.7168 6.7168 7.1578 7.1578 7.9888 7.9888 8.0729 8.0729 8.1047 8.1047 9.2502 9.2502 9.6214 9.6214 9.6820 9.6820 11.1875 11.1875 16.3611 16.3611 k = 0.0000 0.3780-0.0000 ( 2076 PWs) bands (ev): -23.3243 -23.3243 -8.9713 -8.9713 -7.6858 -7.6858 -7.4234 -7.4234 -5.9371 -5.9371 -4.9349 -4.9349 -4.6346 -4.6346 4.0082 4.0082 5.2750 5.2750 5.3011 5.3011 6.2871 6.2871 6.3336 6.3336 6.6807 6.6807 7.1379 7.1379 7.9900 7.9900 8.0665 8.0665 8.0980 8.0980 9.2505 9.2505 9.6478 9.6478 9.7086 9.7086 11.2236 11.2236 16.4147 16.4147 k = 0.0000 0.3902-0.0000 ( 2088 PWs) bands (ev): -23.3236 -23.3236 -8.9747 -8.9747 -7.6869 -7.6869 -7.4224 -7.4224 -5.9335 -5.9335 -4.9330 -4.9330 -4.6251 -4.6251 3.9771 3.9771 5.2785 5.2785 5.3030 5.3030 6.2593 6.2593 6.3069 6.3069 6.6478 6.6478 7.1197 7.1197 7.9910 7.9910 8.0605 8.0605 8.0919 8.0919 9.2506 9.2506 9.6718 9.6718 9.7328 9.7328 11.2563 11.2563 16.4643 16.4643 k = 0.0000 0.4024-0.0000 ( 2088 PWs) bands (ev): -23.3229 -23.3229 -8.9779 -8.9779 -7.6876 -7.6876 -7.4214 -7.4214 -5.9303 -5.9303 -4.9313 -4.9313 -4.6164 -4.6164 3.9489 3.9489 5.2818 5.2818 5.3049 5.3049 6.2342 6.2342 6.2829 6.2829 6.6181 6.6181 7.1032 7.1032 7.9920 7.9920 8.0551 8.0551 8.0862 8.0862 9.2508 9.2508 9.6935 9.6935 9.7547 9.7547 11.2857 11.2857 16.5097 16.5097 k = 0.0000 0.4146-0.0000 ( 2088 PWs) bands (ev): -23.3223 -23.3223 -8.9808 -8.9808 -7.6881 -7.6881 -7.4205 -7.4205 -5.9275 -5.9275 -4.9297 -4.9297 -4.6087 -4.6087 3.9239 3.9239 5.2850 5.2850 5.3067 5.3067 6.2116 6.2116 6.2614 6.2614 6.5917 6.5917 7.0885 7.0885 7.9929 7.9929 8.0503 8.0503 8.0812 8.0812 9.2510 9.2510 9.7128 9.7128 9.7741 9.7741 11.3118 11.3118 16.5505 16.5505 k = 0.0000 0.4268-0.0000 ( 2084 PWs) bands (ev): -23.3217 -23.3217 -8.9835 -8.9835 -7.6883 -7.6883 -7.4197 -7.4197 -5.9251 -5.9251 -4.9283 -4.9283 -4.6019 -4.6019 3.9021 3.9021 5.2879 5.2879 5.3083 5.3083 6.1919 6.1919 6.2426 6.2426 6.5687 6.5687 7.0757 7.0757 7.9936 7.9936 8.0461 8.0461 8.0768 8.0768 9.2512 9.2512 9.7296 9.7296 9.7910 9.7910 11.3344 11.3344 16.5865 16.5865 k = 0.0000 0.4390-0.0000 ( 2080 PWs) bands (ev): -23.3213 -23.3213 -8.9858 -8.9858 -7.6885 -7.6885 -7.4190 -7.4190 -5.9230 -5.9230 -4.9272 -4.9272 -4.5962 -4.5962 3.8835 3.8835 5.2905 5.2905 5.3098 5.3098 6.1749 6.1749 6.2265 6.2265 6.5492 6.5492 7.0647 7.0647 7.9945 7.9945 8.0425 8.0425 8.0730 8.0730 9.2513 9.2513 9.7439 9.7439 9.8054 9.8054 11.3536 11.3536 16.6174 16.6174 k = 0.0000 0.4512-0.0000 ( 2088 PWs) bands (ev): -23.3209 -23.3209 -8.9877 -8.9877 -7.6885 -7.6885 -7.4185 -7.4185 -5.9213 -5.9213 -4.9262 -4.9262 -4.5914 -4.5914 3.8681 3.8681 5.2928 5.2928 5.3111 5.3111 6.1609 6.1609 6.2132 6.2132 6.5331 6.5331 7.0557 7.0557 7.9950 7.9950 8.0395 8.0395 8.0699 8.0699 9.2514 9.2514 9.7555 9.7555 9.8172 9.8172 11.3693 11.3693 16.6430 16.6430 k = 0.0000 0.4634-0.0000 ( 2088 PWs) bands (ev): -23.3206 -23.3206 -8.9893 -8.9893 -7.6885 -7.6885 -7.4180 -7.4180 -5.9200 -5.9200 -4.9254 -4.9254 -4.5877 -4.5877 3.8562 3.8562 5.2946 5.2946 5.3122 5.3122 6.1500 6.1500 6.2029 6.2029 6.5205 6.5205 7.0486 7.0486 7.9954 7.9954 8.0372 8.0372 8.0674 8.0674 9.2515 9.2515 9.7647 9.7647 9.8264 9.8264 11.3815 11.3815 16.6631 16.6631 k = 0.0000 0.4756-0.0000 ( 2088 PWs) bands (ev): -23.3204 -23.3204 -8.9904 -8.9904 -7.6884 -7.6884 -7.4177 -7.4177 -5.9190 -5.9190 -4.9249 -4.9249 -4.5851 -4.5851 3.8476 3.8476 5.2959 5.2959 5.3129 5.3129 6.1421 6.1421 6.1954 6.1954 6.5116 6.5116 7.0436 7.0436 7.9957 7.9957 8.0355 8.0355 8.0657 8.0657 9.2515 9.2515 9.7712 9.7712 9.8330 9.8330 11.3903 11.3903 16.6776 16.6776 k = 0.0000 0.4878-0.0000 ( 2088 PWs) bands (ev): -23.3203 -23.3203 -8.9911 -8.9911 -7.6884 -7.6884 -7.4175 -7.4175 -5.9185 -5.9185 -4.9246 -4.9246 -4.5835 -4.5835 3.8425 3.8425 5.2967 5.2967 5.3134 5.3134 6.1373 6.1373 6.1910 6.1910 6.5062 6.5062 7.0405 7.0405 7.9959 7.9959 8.0345 8.0345 8.0646 8.0646 9.2516 9.2516 9.7752 9.7752 9.8370 9.8370 11.3955 11.3955 16.6863 16.6863 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -23.3202 -23.3202 -8.9913 -8.9913 -7.6884 -7.6884 -7.4175 -7.4175 -5.9183 -5.9183 -4.9245 -4.9245 -4.5830 -4.5830 3.8407 3.8407 5.2970 5.2970 5.3135 5.3135 6.1357 6.1357 6.1895 6.1895 6.5044 6.5044 7.0395 7.0395 7.9960 7.9960 8.0341 8.0341 8.0643 8.0643 9.2516 9.2516 9.7765 9.7765 9.8383 9.8383 11.3972 11.3972 16.6892 16.6892 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -23.3202 -23.3202 -8.9913 -8.9913 -7.6884 -7.6884 -7.4175 -7.4175 -5.9183 -5.9183 -4.9245 -4.9245 -4.5830 -4.5830 3.8407 3.8407 5.2970 5.2970 5.3135 5.3135 6.1357 6.1357 6.1895 6.1895 6.5044 6.5044 7.0395 7.0395 7.9960 7.9960 8.0341 8.0341 8.0643 8.0643 9.2516 9.2516 9.7765 9.7765 9.8383 9.8383 11.3972 11.3972 16.6892 16.6892 k = 0.0122 0.5000-0.0000 ( 2088 PWs) bands (ev): -23.3202 -23.3202 -8.9906 -8.9906 -7.6890 -7.6890 -7.4176 -7.4176 -5.9180 -5.9180 -4.9242 -4.9242 -4.5833 -4.5833 3.8405 3.8405 5.2961 5.2961 5.3128 5.3128 6.1263 6.1263 6.1813 6.1813 6.5184 6.5184 7.0440 7.0440 7.9560 7.9560 8.0397 8.0397 8.0931 8.0931 9.2577 9.2577 9.7761 9.7761 9.8379 9.8379 11.3998 11.3998 16.6905 16.6905 k = 0.0244 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3201 -23.3201 -8.9884 -8.9884 -7.6908 -7.6908 -7.4182 -7.4182 -5.9174 -5.9174 -4.9236 -4.9236 -4.5843 -4.5843 3.8397 3.8397 5.2927 5.2927 5.3116 5.3116 6.0923 6.0923 6.1691 6.1691 6.5534 6.5534 7.0575 7.0575 7.8982 7.8982 8.0254 8.0254 8.1488 8.1488 9.2757 9.2757 9.7751 9.7751 9.8369 9.8369 11.4075 11.4075 16.6945 16.6945 k = 0.0366 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3199 -23.3199 -8.9847 -8.9847 -7.6938 -7.6938 -7.4191 -7.4191 -5.9163 -5.9163 -4.9226 -4.9226 -4.5859 -4.5859 3.8385 3.8385 5.2850 5.2850 5.3113 5.3113 6.0370 6.0370 6.1615 6.1615 6.5976 6.5976 7.0804 7.0804 7.8388 7.8388 8.0001 8.0001 8.2079 8.2079 9.3040 9.3040 9.7733 9.7733 9.8352 9.8352 11.4204 11.4204 16.7010 16.7010 k = 0.0488 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3197 -23.3197 -8.9796 -8.9796 -7.6980 -7.6980 -7.4204 -7.4204 -5.9148 -5.9148 -4.9212 -4.9212 -4.5881 -4.5881 3.8368 3.8368 5.2727 5.2727 5.3125 5.3125 5.9706 5.9706 6.1553 6.1553 6.6431 6.6431 7.1130 7.1130 7.7791 7.7791 7.9671 7.9671 8.2675 8.2675 9.3409 9.3409 9.7708 9.7708 9.8329 9.8329 11.4385 11.4385 16.7101 16.7101 k = 0.0610 0.5000-0.0000 ( 2092 PWs) bands (ev): -23.3193 -23.3193 -8.9731 -8.9731 -7.7032 -7.7032 -7.4222 -7.4222 -5.9129 -5.9129 -4.9193 -4.9193 -4.5909 -4.5909 3.8346 3.8346 5.2560 5.2560 5.3150 5.3150 5.8989 5.8989 6.1490 6.1490 6.6862 6.6862 7.1552 7.1552 7.7194 7.7194 7.9285 7.9285 8.3272 8.3272 9.3841 9.3841 9.7677 9.7677 9.8301 9.8301 11.4618 11.4618 16.7217 16.7217 k = 0.0732 0.5000-0.0000 ( 2092 PWs) bands (ev): -23.3189 -23.3189 -8.9651 -8.9651 -7.7096 -7.7096 -7.4243 -7.4243 -5.9106 -5.9106 -4.9171 -4.9171 -4.5943 -4.5943 3.8319 3.8319 5.2353 5.2353 5.3184 5.3184 5.8244 5.8244 6.1420 6.1420 6.7253 6.7253 7.2064 7.2064 7.6599 7.6599 7.8863 7.8863 8.3867 8.3867 9.4316 9.4316 9.7638 9.7638 9.8268 9.8268 11.4904 11.4904 16.7356 16.7356 k = 0.0854 0.5000-0.0000 ( 2090 PWs) bands (ev): -23.3185 -23.3185 -8.9557 -8.9557 -7.7170 -7.7170 -7.4269 -7.4269 -5.9080 -5.9080 -4.9145 -4.9145 -4.5982 -4.5982 3.8286 3.8286 5.2107 5.2107 5.3225 5.3225 5.7485 5.7485 6.1340 6.1340 6.7603 6.7603 7.2654 7.2654 7.6008 7.6008 7.8423 7.8423 8.4459 8.4459 9.4815 9.4815 9.7593 9.7593 9.8231 9.8231 11.5243 11.5243 16.7517 16.7517 k = 0.0976 0.5000-0.0000 ( 2094 PWs) bands (ev): -23.3180 -23.3180 -8.9449 -8.9449 -7.7254 -7.7254 -7.4301 -7.4301 -5.9050 -5.9050 -4.9116 -4.9116 -4.6026 -4.6026 3.8248 3.8248 5.1823 5.1823 5.3275 5.3275 5.6721 5.6721 6.1252 6.1252 6.7919 6.7919 7.3306 7.3306 7.5420 7.5420 7.7978 7.7978 8.5046 8.5046 9.5323 9.5323 9.7542 9.7542 9.8191 9.8191 11.5634 11.5634 16.7700 16.7700 k = 0.1098 0.5000-0.0000 ( 2090 PWs) bands (ev): -23.3174 -23.3174 -8.9327 -8.9327 -7.7347 -7.7347 -7.4337 -7.4337 -5.9018 -5.9018 -4.9083 -4.9083 -4.6075 -4.6075 3.8205 3.8205 5.1503 5.1503 5.3331 5.3331 5.5959 5.5959 6.1154 6.1154 6.8210 6.8210 7.4003 7.4003 7.4837 7.4837 7.7541 7.7541 8.5629 8.5629 9.5825 9.5825 9.7485 9.7485 9.8153 9.8153 11.6076 11.6076 16.7903 16.7903 k = 0.1220 0.5000-0.0000 ( 2090 PWs) bands (ev): -23.3168 -23.3168 -8.9191 -8.9191 -7.7449 -7.7449 -7.4379 -7.4379 -5.8983 -5.8983 -4.9047 -4.9047 -4.6128 -4.6128 3.8155 3.8155 5.1149 5.1149 5.3394 5.3394 5.5201 5.5201 6.1047 6.1047 6.8484 6.8484 7.4251 7.4251 7.4742 7.4742 7.7120 7.7120 8.6205 8.6205 9.6309 9.6309 9.7423 9.7423 9.8117 9.8117 11.6569 11.6569 16.8126 16.8126 k = 0.1341 0.5000-0.0000 ( 2092 PWs) bands (ev): -23.3161 -23.3161 -8.9042 -8.9042 -7.7558 -7.7558 -7.4427 -7.4427 -5.8945 -5.8945 -4.9008 -4.9008 -4.6184 -4.6184 3.8100 3.8100 5.0763 5.0763 5.3464 5.3464 5.4452 5.4452 6.0932 6.0932 6.8747 6.8747 7.3680 7.3680 7.5493 7.5493 7.6723 7.6723 8.6773 8.6773 9.6759 9.6759 9.7356 9.7356 9.8092 9.8092 11.7109 11.7109 16.8367 16.8367 k = 0.1463 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3153 -23.3153 -8.8879 -8.8879 -7.7675 -7.7675 -7.4482 -7.4482 -5.8906 -5.8906 -4.8966 -4.8966 -4.6243 -4.6243 3.8038 3.8038 5.0348 5.0348 5.3529 5.3529 5.3724 5.3724 6.0809 6.0809 6.9005 6.9005 7.3113 7.3113 7.6243 7.6243 7.6370 7.6370 8.7335 8.7335 9.7144 9.7144 9.7295 9.7295 9.8096 9.8096 11.7694 11.7694 16.8626 16.8626 k = 0.1585 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3146 -23.3146 -8.8704 -8.8704 -7.7797 -7.7797 -7.4543 -7.4543 -5.8865 -5.8865 -4.8922 -4.8922 -4.6304 -4.6304 3.7970 3.7970 4.9907 4.9907 5.2976 5.2976 5.3633 5.3633 6.0679 6.0679 6.9261 6.9261 7.2551 7.2551 7.6009 7.6009 7.7037 7.7037 8.7887 8.7887 9.7196 9.7196 9.7458 9.7458 9.8177 9.8177 11.8319 11.8319 16.8901 16.8901 k = 0.1707 0.5000-0.0000 ( 2104 PWs) bands (ev): -23.3138 -23.3138 -8.8516 -8.8516 -7.7925 -7.7925 -7.4613 -7.4613 -5.8823 -5.8823 -4.8876 -4.8876 -4.6368 -4.6368 3.7893 3.7893 4.9443 4.9443 5.2264 5.2264 5.3722 5.3722 6.0542 6.0542 6.9516 6.9516 7.1996 7.1996 7.5703 7.5703 7.7810 7.7810 8.8430 8.8430 9.7121 9.7121 9.7590 9.7590 9.8383 9.8383 11.8982 11.8982 16.9191 16.9191 k = 0.1829 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3129 -23.3129 -8.8316 -8.8316 -7.8056 -7.8056 -7.4690 -7.4690 -5.8780 -5.8780 -4.8827 -4.8827 -4.6432 -4.6432 3.7810 3.7810 4.8962 4.8962 5.1567 5.1567 5.3819 5.3819 6.0401 6.0401 6.9772 6.9772 7.1449 7.1449 7.5430 7.5430 7.8579 7.8579 8.8963 8.8963 9.7042 9.7042 9.7614 9.7614 9.8670 9.8670 11.9676 11.9676 16.9494 16.9494 k = 0.1951 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3120 -23.3120 -8.8104 -8.8104 -7.8192 -7.8192 -7.4776 -7.4776 -5.8736 -5.8736 -4.8778 -4.8778 -4.6497 -4.6497 3.7717 3.7717 4.8469 4.8469 5.0885 5.0885 5.3924 5.3924 6.0255 6.0255 7.0030 7.0030 7.0909 7.0909 7.5190 7.5190 7.9340 7.9340 8.9484 8.9484 9.6961 9.6961 9.7595 9.7595 9.8970 9.8970 12.0396 12.0396 16.9810 16.9810 k = 0.2073 0.5000-0.0000 ( 2094 PWs) bands (ev): -23.3111 -23.3111 -8.7880 -8.7880 -7.8330 -7.8330 -7.4870 -7.4870 -5.8692 -5.8692 -4.8727 -4.8727 -4.6562 -4.6562 3.7616 3.7616 4.7967 4.7967 5.0221 5.0221 5.4035 5.4035 6.0104 6.0104 7.0284 7.0284 7.0381 7.0381 7.4982 7.4982 8.0089 8.0089 8.9993 8.9993 9.6881 9.6881 9.7558 9.7558 9.9260 9.9260 12.1137 12.1137 17.0138 17.0138 k = 0.2195 0.5000-0.0000 ( 2098 PWs) bands (ev): -23.3102 -23.3102 -8.7646 -8.7646 -7.8470 -7.8470 -7.4975 -7.4975 -5.8648 -5.8648 -4.8675 -4.8675 -4.6626 -4.6626 3.7504 3.7504 4.7462 4.7462 4.9576 4.9576 5.4153 5.4153 5.9951 5.9951 6.9851 6.9851 7.0550 7.0550 7.4805 7.4805 8.0822 8.0822 9.0488 9.0488 9.6803 9.6803 9.7514 9.7514 9.9528 9.9528 12.1892 12.1892 17.0475 17.0475 k = 0.2317 0.5000-0.0000 ( 2094 PWs) bands (ev): -23.3092 -23.3092 -8.7400 -8.7400 -7.8611 -7.8611 -7.5089 -7.5089 -5.8604 -5.8604 -4.8622 -4.8622 -4.6689 -4.6689 3.7381 3.7381 4.6959 4.6959 4.8952 4.8952 5.4278 5.4278 5.9796 5.9796 6.9336 6.9336 7.0809 7.0809 7.4657 7.4657 8.1536 8.1536 9.0970 9.0970 9.6729 9.6729 9.7468 9.7468 9.9776 9.9776 12.2657 12.2657 17.0820 17.0820 k = 0.2439 0.5000-0.0000 ( 2094 PWs) bands (ev): -23.3083 -23.3083 -8.7144 -8.7144 -7.8752 -7.8752 -7.5213 -7.5213 -5.8560 -5.8560 -4.8570 -4.8570 -4.6751 -4.6751 3.7247 3.7247 4.6463 4.6463 4.8349 4.8349 5.4409 5.4409 5.9640 5.9640 6.8830 6.8830 7.1069 7.1069 7.4535 7.4535 8.2229 8.2229 9.1438 9.1438 9.6659 9.6659 9.7420 9.7420 10.0001 10.0001 12.3425 12.3425 17.1171 17.1171 k = 0.2561 0.5000-0.0000 ( 2094 PWs) bands (ev): -23.3073 -23.3073 -8.6879 -8.6879 -7.8893 -7.8893 -7.5348 -7.5348 -5.8517 -5.8517 -4.8518 -4.8518 -4.6810 -4.6810 3.7101 3.7101 4.5980 4.5980 4.7767 4.7767 5.4546 5.4546 5.9484 5.9484 6.8332 6.8332 7.1326 7.1326 7.4438 7.4438 8.2897 8.2897 9.1889 9.1889 9.6594 9.6594 9.7373 9.7373 10.0206 10.0206 12.4192 12.4192 17.1527 17.1527 k = 0.2683 0.5000-0.0000 ( 2094 PWs) bands (ev): -23.3064 -23.3064 -8.6604 -8.6604 -7.9032 -7.9032 -7.5493 -7.5493 -5.8475 -5.8475 -4.8467 -4.8467 -4.6866 -4.6866 3.6943 3.6943 4.5513 4.5513 4.7208 4.7208 5.4690 5.4690 5.9329 5.9329 6.7845 6.7845 7.1582 7.1582 7.4362 7.4362 8.3538 8.3538 9.2324 9.2324 9.6536 9.6536 9.7327 9.7327 10.0390 10.0390 12.4952 12.4952 17.1886 17.1886 k = 0.2805 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.3054 -23.3054 -8.6320 -8.6320 -7.9169 -7.9169 -7.5650 -7.5650 -5.8434 -5.8434 -4.8417 -4.8417 -4.6920 -4.6920 3.6772 3.6772 4.5067 4.5067 4.6673 4.6673 5.4840 5.4840 5.9175 5.9175 6.7368 6.7368 7.1833 7.1833 7.4307 7.4307 8.4150 8.4150 9.2742 9.2742 9.6486 9.6486 9.7284 9.7284 10.0557 10.0557 12.5701 12.5701 17.2245 17.2245 k = 0.2927 0.5000-0.0000 ( 2100 PWs) bands (ev): -23.3045 -23.3045 -8.6028 -8.6028 -7.9302 -7.9302 -7.5819 -7.5819 -5.8394 -5.8394 -4.8369 -4.8369 -4.6970 -4.6970 3.6588 3.6588 4.4646 4.4646 4.6163 4.6163 5.4995 5.4995 5.9024 5.9024 6.6901 6.6901 7.2079 7.2079 7.4269 7.4269 8.4730 8.4730 9.3140 9.3140 9.6445 9.6445 9.7243 9.7243 10.0706 10.0706 12.6432 12.6432 17.2603 17.2603 k = 0.3049 0.5000-0.0000 ( 2100 PWs) bands (ev): -23.3036 -23.3036 -8.5729 -8.5729 -7.9432 -7.9432 -7.5998 -7.5998 -5.8356 -5.8356 -4.8322 -4.8322 -4.7015 -4.7015 3.6393 3.6393 4.4252 4.4252 4.5678 4.5678 5.5157 5.5157 5.8876 5.8876 6.6445 6.6445 7.2319 7.2319 7.4245 7.4245 8.5276 8.5276 9.3520 9.3520 9.6413 9.6413 9.7205 9.7205 10.0841 10.0841 12.7144 12.7144 17.2957 17.2957 k = 0.3171 0.5000-0.0000 ( 2104 PWs) bands (ev): -23.3027 -23.3027 -8.5422 -8.5422 -7.9558 -7.9558 -7.6190 -7.6190 -5.8318 -5.8318 -4.8278 -4.8278 -4.7057 -4.7057 3.6187 3.6187 4.3887 4.3887 4.5219 4.5219 5.5324 5.5324 5.8733 5.8733 6.6000 6.6000 7.2551 7.2551 7.4235 7.4235 8.5787 8.5787 9.3880 9.3880 9.6392 9.6392 9.7172 9.7172 10.0961 10.0961 12.7830 12.7830 17.3305 17.3305 k = 0.3293 0.5000-0.0000 ( 2108 PWs) bands (ev): -23.3018 -23.3018 -8.5109 -8.5109 -7.9678 -7.9678 -7.6392 -7.6392 -5.8283 -5.8283 -4.8237 -4.8237 -4.7094 -4.7094 3.5973 3.5973 4.3553 4.3553 4.4786 4.4786 5.5495 5.5495 5.8595 5.8595 6.5568 6.5568 7.2775 7.2775 7.4235 7.4235 8.6260 8.6260 9.4219 9.4219 9.6380 9.6380 9.7143 9.7143 10.1069 10.1069 12.8488 12.8488 17.3646 17.3646 k = 0.3415 0.5000-0.0000 ( 2104 PWs) bands (ev): -23.3010 -23.3010 -8.4791 -8.4791 -7.9793 -7.9793 -7.6607 -7.6607 -5.8249 -5.8249 -4.8200 -4.8200 -4.7127 -4.7127 3.5753 3.5753 4.3251 4.3251 4.4381 4.4381 5.5672 5.5672 5.8463 5.8463 6.5149 6.5149 7.2988 7.2988 7.4244 7.4244 8.6695 8.6695 9.4536 9.4536 9.6378 9.6378 9.7121 9.7121 10.1166 10.1166 12.9115 12.9115 17.3976 17.3976 k = 0.3537 0.5000-0.0000 ( 2104 PWs) bands (ev): -23.3002 -23.3002 -8.4467 -8.4467 -7.9901 -7.9901 -7.6832 -7.6832 -5.8217 -5.8217 -4.8165 -4.8165 -4.7155 -4.7155 3.5530 3.5530 4.2979 4.2979 4.4003 4.4003 5.5852 5.5852 5.8337 5.8337 6.4743 6.4743 7.3190 7.3190 7.4261 7.4261 8.7090 8.7090 9.4830 9.4830 9.6385 9.6385 9.7105 9.7105 10.1251 10.1251 12.9707 12.9707 17.4293 17.4293 k = 0.3659 0.5000-0.0000 ( 2112 PWs) bands (ev): -23.2995 -23.2995 -8.4140 -8.4140 -8.0002 -8.0002 -7.7068 -7.7068 -5.8187 -5.8187 -4.8135 -4.8135 -4.7179 -4.7179 3.5307 3.5307 4.2737 4.2737 4.3654 4.3654 5.6034 5.6034 5.8219 5.8219 6.4352 6.4352 7.3380 7.3380 7.4283 7.4283 8.7447 8.7447 9.5101 9.5101 9.6398 9.6398 9.7096 9.7096 10.1327 10.1327 13.0261 13.0261 17.4595 17.4595 k = 0.3780 0.5000-0.0000 ( 2108 PWs) bands (ev): -23.2988 -23.2988 -8.3809 -8.3809 -8.0096 -8.0096 -7.7315 -7.7315 -5.8159 -5.8159 -4.8108 -4.8108 -4.7198 -4.7198 3.5088 3.5088 4.2524 4.2524 4.3334 4.3334 5.6219 5.6219 5.8109 5.8109 6.3977 6.3977 7.3556 7.3556 7.4309 7.4309 8.7764 8.7764 9.5348 9.5348 9.6416 9.6416 9.7097 9.7097 10.1394 10.1394 13.0776 13.0776 17.4881 17.4881 k = 0.3902 0.5000-0.0000 ( 2104 PWs) bands (ev): -23.2982 -23.2982 -8.3476 -8.3476 -8.0181 -8.0181 -7.7571 -7.7571 -5.8133 -5.8133 -4.8085 -4.8085 -4.7213 -4.7213 3.4877 3.4877 4.2337 4.2337 4.3044 4.3044 5.6404 5.6404 5.8008 5.8008 6.3619 6.3619 7.3716 7.3716 7.4339 7.4339 8.8044 8.8044 9.5570 9.5570 9.6436 9.6436 9.7107 9.7107 10.1453 10.1453 13.1248 13.1248 17.5135 17.5135 k = 0.4024 0.5000-0.0000 ( 2110 PWs) bands (ev): -23.2976 -23.2976 -8.3143 -8.3143 -8.0257 -8.0257 -7.7838 -7.7838 -5.8110 -5.8110 -4.8066 -4.8066 -4.7224 -4.7224 3.4677 3.4677 4.2176 4.2176 4.2784 4.2784 5.6587 5.6587 5.7916 5.7916 6.3280 6.3280 7.3860 7.3860 7.4371 7.4371 8.8287 8.8287 9.5767 9.5767 9.6455 9.6455 9.7127 9.7127 10.1504 10.1504 13.1675 13.1675 17.4893 17.4893 k = 0.4146 0.5000-0.0000 ( 2106 PWs) bands (ev): -23.2971 -23.2971 -8.2809 -8.2809 -8.0324 -8.0324 -7.8112 -7.8112 -5.8089 -5.8089 -4.8050 -4.8050 -4.7232 -4.7232 3.4493 3.4493 4.2037 4.2037 4.2555 4.2555 5.6766 5.6766 5.7834 5.7834 6.2963 6.2963 7.3985 7.3985 7.4406 7.4406 8.8495 8.8495 9.5938 9.5938 9.6474 9.6474 9.7156 9.7156 10.1549 10.1549 13.2058 13.2058 17.4670 17.4670 k = 0.4268 0.5000-0.0000 ( 2106 PWs) bands (ev): -23.2966 -23.2966 -8.2478 -8.2478 -8.0380 -8.0380 -7.8395 -7.8395 -5.8071 -5.8071 -4.8037 -4.8037 -4.7237 -4.7237 3.4326 3.4326 4.1919 4.1919 4.2356 4.2356 5.6937 5.6937 5.7763 5.7763 6.2672 6.2672 7.4091 7.4091 7.4442 7.4442 8.8669 8.8669 9.6083 9.6083 9.6490 9.6490 9.7192 9.7192 10.1586 10.1586 13.2392 13.2392 17.4475 17.4475 k = 0.4390 0.5000-0.0000 ( 2098 PWs) bands (ev): -23.2962 -23.2962 -8.2153 -8.2153 -8.0422 -8.0422 -7.8683 -7.8683 -5.8055 -5.8055 -4.8027 -4.8027 -4.7240 -4.7240 3.4180 3.4180 4.1821 4.1821 4.2190 4.2190 5.7096 5.7096 5.7704 5.7704 6.2410 6.2410 7.4177 7.4177 7.4479 7.4479 8.8813 8.8813 9.6202 9.6202 9.6505 9.6505 9.7231 9.7231 10.1618 10.1618 13.2676 13.2676 17.4309 17.4309 k = 0.4512 0.5000-0.0000 ( 2100 PWs) bands (ev): -23.2959 -23.2959 -8.1839 -8.1839 -8.0448 -8.0448 -7.8977 -7.8977 -5.8042 -5.8042 -4.8020 -4.8020 -4.7242 -4.7242 3.4058 3.4058 4.1740 4.1740 4.2055 4.2055 5.7236 5.7236 5.7658 5.7658 6.2181 6.2181 7.4242 7.4242 7.4516 7.4516 8.8927 8.8927 9.6293 9.6293 9.6521 9.6521 9.7269 9.7269 10.1643 10.1643 13.2911 13.2911 17.4173 17.4173 k = 0.4634 0.5000-0.0000 ( 2102 PWs) bands (ev): -23.2956 -23.2956 -8.1546 -8.1546 -8.0450 -8.0450 -7.9272 -7.9272 -5.8032 -5.8032 -4.8014 -4.8014 -4.7243 -4.7243 3.3960 3.3960 4.1676 4.1676 4.1952 4.1952 5.7349 5.7349 5.7629 5.7629 6.1993 6.1993 7.4289 7.4289 7.4550 7.4550 8.9014 8.9014 9.6357 9.6357 9.6538 9.6538 9.7303 9.7303 10.1662 10.1662 13.3094 13.3094 17.4066 17.4066 k = 0.4756 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.2955 -23.2955 -8.1297 -8.1297 -8.0409 -8.0409 -7.9565 -7.9565 -5.8025 -5.8025 -4.8010 -4.8010 -4.7243 -4.7243 3.3890 3.3890 4.1630 4.1630 4.1880 4.1880 5.7424 5.7424 5.7620 5.7620 6.1853 6.1853 7.4320 7.4320 7.4578 7.4578 8.9075 8.9075 9.6397 9.6397 9.6557 9.6557 9.7331 9.7331 10.1676 10.1676 13.3225 13.3225 17.3990 17.3990 k = 0.4878 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.2953 -23.2953 -8.1128 -8.1128 -8.0298 -8.0298 -7.9847 -7.9847 -5.8020 -5.8020 -4.8008 -4.8008 -4.7243 -4.7243 3.3847 3.3847 4.1601 4.1601 4.1838 4.1838 5.7458 5.7458 5.7629 5.7629 6.1765 6.1765 7.4337 7.4337 7.4595 7.4595 8.9112 8.9112 9.6416 9.6416 9.6572 9.6572 9.7348 9.7348 10.1684 10.1684 13.3304 13.3304 17.3945 17.3945 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.2953 -23.2953 -8.1070 -8.1070 -8.0123 -8.0123 -8.0082 -8.0082 -5.8019 -5.8019 -4.8007 -4.8007 -4.7243 -4.7243 3.3832 3.3832 4.1592 4.1592 4.1824 4.1824 5.7466 5.7466 5.7636 5.7636 6.1735 6.1735 7.4342 7.4342 7.4601 7.4601 8.9123 8.9123 9.6422 9.6422 9.6577 9.6577 9.7354 9.7354 10.1687 10.1687 13.3331 13.3331 17.3929 17.3929 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.2953 -23.2953 -8.1070 -8.1070 -8.0123 -8.0123 -8.0082 -8.0082 -5.8019 -5.8019 -4.8007 -4.8007 -4.7243 -4.7243 3.3832 3.3832 4.1592 4.1592 4.1824 4.1824 5.7466 5.7466 5.7636 5.7636 6.1735 6.1735 7.4342 7.4342 7.4601 7.4601 8.9123 8.9123 9.6422 9.6422 9.6577 9.6577 9.7354 9.7354 10.1687 10.1687 13.3331 13.3331 17.3929 17.3929 k = 0.4914 0.4914-0.0000 ( 2096 PWs) bands (ev): -23.2953 -23.2953 -8.1128 -8.1128 -8.0299 -8.0299 -7.9847 -7.9847 -5.8020 -5.8020 -4.8008 -4.8008 -4.7243 -4.7243 3.3847 3.3847 4.1601 4.1601 4.1838 4.1838 5.7457 5.7457 5.7629 5.7629 6.1765 6.1765 7.4337 7.4337 7.4595 7.4595 8.9112 8.9112 9.6416 9.6416 9.6571 9.6571 9.7348 9.7348 10.1684 10.1684 13.3305 13.3305 17.3945 17.3945 k = 0.4828 0.4828-0.0000 ( 2096 PWs) bands (ev): -23.2955 -23.2955 -8.1295 -8.1295 -8.0412 -8.0412 -7.9564 -7.9564 -5.8025 -5.8025 -4.8010 -4.8010 -4.7243 -4.7243 3.3890 3.3890 4.1630 4.1630 4.1880 4.1880 5.7419 5.7419 5.7625 5.7625 6.1852 6.1852 7.4318 7.4318 7.4580 7.4580 8.9076 8.9076 9.6400 9.6400 9.6554 9.6554 9.7330 9.7330 10.1676 10.1676 13.3226 13.3226 17.3989 17.3989 k = 0.4741 0.4741-0.0000 ( 2106 PWs) bands (ev): -23.2956 -23.2956 -8.1540 -8.1540 -8.0459 -8.0459 -7.9270 -7.9270 -5.8032 -5.8032 -4.8014 -4.8014 -4.7243 -4.7243 3.3961 3.3961 4.1675 4.1675 4.1952 4.1952 5.7334 5.7334 5.7646 5.7646 6.1992 6.1992 7.4280 7.4280 7.4560 7.4560 8.9016 8.9016 9.6372 9.6372 9.6525 9.6525 9.7300 9.7300 10.1662 10.1662 13.3094 13.3094 17.4057 17.4057 k = 0.4655 0.4655-0.0000 ( 2100 PWs) bands (ev): -23.2959 -23.2959 -8.1826 -8.1826 -8.0467 -8.0467 -7.8972 -7.8972 -5.8042 -5.8042 -4.8019 -4.8019 -4.7243 -4.7243 3.4060 3.4060 4.1737 4.1737 4.2056 4.2056 5.7208 5.7208 5.7692 5.7692 6.2176 6.2176 7.4217 7.4217 7.4543 7.4543 8.8934 8.8934 9.6333 9.6333 9.6485 9.6485 9.7259 9.7259 10.1643 10.1643 13.2912 13.2912 17.4140 17.4140 k = 0.4569 0.4569-0.0000 ( 2096 PWs) bands (ev): -23.2962 -23.2962 -8.2131 -8.2131 -8.0452 -8.0452 -7.8676 -7.8676 -5.8055 -5.8055 -4.8025 -4.8025 -4.7243 -4.7243 3.4186 3.4186 4.1814 4.1814 4.2192 4.2192 5.7052 5.7052 5.7759 5.7759 6.2399 6.2399 7.4127 7.4127 7.4534 7.4534 8.8828 8.8828 9.6283 9.6283 9.6434 9.6434 9.7207 9.7207 10.1619 10.1619 13.2678 13.2678 17.4222 17.4222 k = 0.4483 0.4483-0.0000 ( 2100 PWs) bands (ev): -23.2966 -23.2966 -8.2444 -8.2444 -8.0424 -8.0424 -7.8385 -7.8385 -5.8071 -5.8071 -4.8034 -4.8034 -4.7243 -4.7243 3.4338 3.4338 4.1905 4.1905 4.2362 4.2362 5.6877 5.6877 5.7844 5.7844 6.2653 6.2653 7.4012 7.4012 7.4532 7.4532 8.8700 8.8700 9.6222 9.6222 9.6371 9.6371 9.7142 9.7142 10.1589 10.1589 13.2395 13.2395 17.4276 17.4276 k = 0.4397 0.4397-0.0000 ( 2098 PWs) bands (ev): -23.2971 -23.2971 -8.2761 -8.2761 -8.0384 -8.0384 -7.8101 -7.8101 -5.8089 -5.8089 -4.8044 -4.8044 -4.7242 -4.7242 3.4516 3.4516 4.2011 4.2011 4.2566 4.2566 5.6690 5.6690 5.7945 5.7945 6.2932 6.2932 7.3875 7.3875 7.4536 7.4536 8.8551 8.8551 9.6150 9.6150 9.6297 9.6297 9.7067 9.7067 10.1553 10.1553 13.2063 13.2063 17.4267 17.4267 k = 0.4310 0.4310-0.0000 ( 2100 PWs) bands (ev): -23.2976 -23.2976 -8.3078 -8.3078 -8.0335 -8.0335 -7.7826 -7.7826 -5.8110 -5.8110 -4.8055 -4.8055 -4.7242 -4.7242 3.4717 3.4717 4.2130 4.2130 4.2804 4.2804 5.6494 5.6494 5.8064 5.8064 6.3231 6.3231 7.3720 7.3720 7.4545 7.4545 8.8381 8.8381 9.6066 9.6066 9.6212 9.6212 9.6979 9.6979 10.1512 10.1512 13.1685 13.1685 17.4164 17.4164 k = 0.4224 0.4224-0.0000 ( 2098 PWs) bands (ev): -23.2982 -23.2982 -8.3392 -8.3392 -8.0279 -8.0279 -7.7561 -7.7561 -5.8133 -5.8133 -4.8069 -4.8069 -4.7241 -4.7241 3.4941 3.4941 4.2263 4.2263 4.3076 4.3076 5.6293 5.6293 5.8198 5.8198 6.3548 6.3548 7.3550 7.3550 7.4558 7.4558 8.8191 8.8191 9.5972 9.5972 9.6117 9.6117 9.6881 9.6881 10.1465 10.1465 13.1261 13.1261 17.3964 17.3964 k = 0.4138 0.4138-0.0000 ( 2106 PWs) bands (ev): -23.2989 -23.2989 -8.3703 -8.3703 -8.0214 -8.0214 -7.7306 -7.7306 -5.8158 -5.8158 -4.8085 -4.8085 -4.7239 -4.7239 3.5186 3.5186 4.2410 4.2410 4.3383 4.3383 5.6092 5.6092 5.8347 5.8347 6.3879 6.3879 7.3369 7.3369 7.4575 7.4575 8.7981 8.7981 9.5865 9.5865 9.6010 9.6010 9.6770 9.6770 10.1412 10.1412 13.0794 13.0794 17.3682 17.3682 k = 0.4052 0.4052-0.0000 ( 2106 PWs) bands (ev): -23.2997 -23.2997 -8.4009 -8.4009 -8.0143 -8.0143 -7.7064 -7.7064 -5.8186 -5.8186 -4.8103 -4.8103 -4.7237 -4.7237 3.5450 3.5450 4.2571 4.2571 4.3725 4.3725 5.5890 5.5890 5.8513 5.8513 6.4223 6.4223 7.3181 7.3181 7.4596 7.4596 8.7754 8.7754 9.5749 9.5749 9.5894 9.5894 9.6649 9.6649 10.1354 10.1354 13.0284 13.0284 17.3337 17.3337 k = 0.3966 0.3966-0.0000 ( 2102 PWs) bands (ev): -23.3005 -23.3005 -8.4309 -8.4309 -8.0065 -8.0065 -7.6833 -7.6833 -5.8216 -5.8216 -4.8123 -4.8123 -4.7235 -4.7235 3.5733 3.5733 4.2745 4.2745 4.4102 4.4102 5.5692 5.5692 5.8694 5.8694 6.4576 6.4576 7.2988 7.2988 7.4620 7.4620 8.7511 8.7511 9.5621 9.5621 9.5767 9.5767 9.6517 9.6517 10.1289 10.1289 12.9736 12.9736 17.2943 17.2943 k = 0.3879 0.3879-0.0000 ( 2102 PWs) bands (ev): -23.3013 -23.3013 -8.4602 -8.4602 -7.9980 -7.9980 -7.6617 -7.6617 -5.8248 -5.8248 -4.8146 -4.8146 -4.7233 -4.7233 3.6033 3.6033 4.2933 4.2933 4.4515 4.4515 5.5496 5.5496 5.8890 5.8890 6.4937 6.4937 7.2794 7.2794 7.4647 7.4647 8.7252 8.7252 9.5483 9.5483 9.5629 9.5629 9.6374 9.6374 10.1219 10.1219 12.9149 12.9149 17.2508 17.2508 k = 0.3793 0.3793-0.0000 ( 2101 PWs) bands (ev): -23.3023 -23.3023 -8.4888 -8.4888 -7.9889 -7.9889 -7.6413 -7.6413 -5.8283 -5.8283 -4.8171 -4.8171 -4.7231 -4.7231 3.6347 3.6347 4.3133 4.3133 4.4963 4.4963 5.5305 5.5305 5.9101 5.9101 6.5306 6.5306 7.2602 7.2602 7.4679 7.4679 8.6979 8.6979 9.5334 9.5334 9.5481 9.5481 9.6220 9.6220 10.1142 10.1142 12.8526 12.8526 17.2040 17.2040 k = 0.3707 0.3707-0.0000 ( 2103 PWs) bands (ev): -23.3032 -23.3032 -8.5166 -8.5166 -7.9791 -7.9791 -7.6224 -7.6224 -5.8319 -5.8319 -4.8199 -4.8199 -4.7229 -4.7229 3.6676 3.6676 4.3345 4.3345 4.5446 4.5446 5.5120 5.5120 5.9327 5.9327 6.5681 6.5681 7.2416 7.2416 7.4715 7.4715 8.6693 8.6693 9.5175 9.5175 9.5324 9.5324 9.6056 9.6056 10.1059 10.1059 12.7869 12.7869 17.1541 17.1541 k = 0.3621 0.3621-0.0000 ( 2103 PWs) bands (ev): -23.3043 -23.3043 -8.5436 -8.5436 -7.9688 -7.9688 -7.6049 -7.6049 -5.8357 -5.8357 -4.8229 -4.8229 -4.7228 -4.7228 3.7017 3.7017 4.3570 4.3570 4.5964 4.5964 5.4940 5.4940 5.9568 5.9568 6.6061 6.6061 7.2239 7.2239 7.4755 7.4755 8.6396 8.6396 9.5006 9.5006 9.5155 9.5155 9.5881 9.5881 10.0970 10.0970 12.7180 12.7180 17.1017 17.1017 k = 0.3534 0.3534-0.0000 ( 2105 PWs) bands (ev): -23.3054 -23.3054 -8.5696 -8.5696 -7.9579 -7.9579 -7.5888 -7.5888 -5.8397 -5.8397 -4.8261 -4.8261 -4.7228 -4.7228 3.7370 3.7370 4.3805 4.3805 4.6517 4.6517 5.4767 5.4767 5.9823 5.9823 6.6446 6.6446 7.2074 7.2074 7.4800 7.4800 8.6089 8.6089 9.4826 9.4826 9.4977 9.4977 9.5696 9.5696 10.0875 10.0875 12.6461 12.6461 17.0469 17.0469 k = 0.3448 0.3448-0.0000 ( 2103 PWs) bands (ev): -23.3065 -23.3065 -8.5948 -8.5948 -7.9465 -7.9465 -7.5741 -7.5741 -5.8440 -5.8440 -4.8296 -4.8296 -4.7230 -4.7230 3.7734 3.7734 4.4052 4.4052 4.7103 4.7103 5.4601 5.4601 6.0093 6.0093 6.6834 6.6834 7.1924 7.1924 7.4850 7.4850 8.5774 8.5774 9.4638 9.4638 9.4788 9.4788 9.5501 9.5501 10.0774 10.0774 12.5714 12.5714 16.9901 16.9901 k = 0.3362 0.3362-0.0000 ( 2103 PWs) bands (ev): -23.3077 -23.3077 -8.6189 -8.6189 -7.9345 -7.9345 -7.5608 -7.5608 -5.8484 -5.8484 -4.8334 -4.8334 -4.7233 -4.7233 3.8107 3.8107 4.4308 4.4308 4.7722 4.7722 5.4441 5.4441 6.0377 6.0377 6.7225 6.7225 7.1791 7.1791 7.4905 7.4905 8.5453 8.5453 9.4440 9.4440 9.4589 9.4589 9.5296 9.5296 10.0666 10.0666 12.4941 12.4941 16.9313 16.9313 k = 0.3276 0.3276-0.0000 ( 2103 PWs) bands (ev): -23.3089 -23.3089 -8.6421 -8.6421 -7.9220 -7.9220 -7.5488 -7.5488 -5.8531 -5.8531 -4.8374 -4.8374 -4.7239 -4.7239 3.8490 3.8490 4.4574 4.4574 4.8373 4.8373 5.4289 5.4289 6.0675 6.0675 6.7619 6.7619 7.1680 7.1680 7.4966 7.4966 8.5127 8.5127 9.4233 9.4233 9.4380 9.4380 9.5081 9.5081 10.0552 10.0552 12.4144 12.4144 16.8708 16.8708 k = 0.3190 0.3190-0.0000 ( 2105 PWs) bands (ev): -23.3102 -23.3102 -8.6643 -8.6643 -7.9091 -7.9091 -7.5382 -7.5382 -5.8580 -5.8580 -4.8416 -4.8416 -4.7248 -4.7248 3.8881 3.8881 4.4849 4.4849 4.9054 4.9054 5.4144 5.4144 6.0987 6.0987 6.8014 6.8014 7.1591 7.1591 7.5032 7.5032 8.4797 8.4797 9.4017 9.4017 9.4161 9.4161 9.4857 9.4857 10.0430 10.0430 12.3323 12.3323 16.8089 16.8089 k = 0.3103 0.3103-0.0000 ( 2101 PWs) bands (ev): -23.3115 -23.3115 -8.6855 -8.6855 -7.8957 -7.8957 -7.5288 -7.5288 -5.8632 -5.8632 -4.8460 -4.8460 -4.7261 -4.7261 3.9280 3.9280 4.5131 4.5131 4.9764 4.9764 5.4006 5.4006 6.1312 6.1312 6.8411 6.8411 7.1529 7.1529 7.5105 7.5105 8.4466 8.4466 9.3794 9.3794 9.3932 9.3932 9.4624 9.4624 10.0303 10.0303 12.2483 12.2483 16.7455 16.7455 k = 0.3017 0.3017-0.0000 ( 2101 PWs) bands (ev): -23.3128 -23.3128 -8.7056 -8.7056 -7.8819 -7.8819 -7.5206 -7.5206 -5.8686 -5.8686 -4.8506 -4.8506 -4.7278 -4.7278 3.9688 3.9688 4.5420 4.5420 5.0502 5.0502 5.3877 5.3877 6.1650 6.1650 6.8808 6.8808 7.1494 7.1494 7.5185 7.5185 8.4135 8.4135 9.3562 9.3562 9.3692 9.3692 9.4381 9.4381 10.0169 10.0169 12.1624 12.1624 16.6809 16.6809 k = 0.2931 0.2931-0.0000 ( 2101 PWs) bands (ev): -23.3142 -23.3142 -8.7247 -8.7247 -7.8677 -7.8677 -7.5135 -7.5135 -5.8742 -5.8742 -4.8554 -4.8554 -4.7300 -4.7300 4.0102 4.0102 4.5716 4.5716 5.1265 5.1265 5.3754 5.3754 6.2002 6.2002 6.9206 6.9206 7.1489 7.1489 7.5272 7.5272 8.3805 8.3805 9.3322 9.3322 9.3443 9.3443 9.4131 9.4131 10.0028 10.0028 12.0747 12.0747 16.6153 16.6153 k = 0.2845 0.2845-0.0000 ( 2101 PWs) bands (ev): -23.3156 -23.3156 -8.7428 -8.7428 -7.8531 -7.8531 -7.5074 -7.5074 -5.8801 -5.8801 -4.8604 -4.8604 -4.7328 -4.7328 4.0524 4.0524 4.6016 4.6016 5.2051 5.2051 5.3641 5.3641 6.2366 6.2366 6.9603 6.9603 7.1515 7.1515 7.5367 7.5367 8.3479 8.3479 9.3075 9.3075 9.3184 9.3184 9.3872 9.3872 9.9879 9.9879 11.9854 11.9854 16.5486 16.5486 k = 0.2759 0.2759-0.0000 ( 2097 PWs) bands (ev): -23.3170 -23.3170 -8.7598 -8.7598 -7.8382 -7.8382 -7.5023 -7.5023 -5.8863 -5.8863 -4.8655 -4.8655 -4.7361 -4.7361 4.0953 4.0953 4.6321 4.6321 5.2854 5.2854 5.3539 5.3539 6.2742 6.2742 7.0000 7.0000 7.1573 7.1573 7.5469 7.5469 8.3158 8.3158 9.2820 9.2820 9.2916 9.2916 9.3605 9.3605 9.9724 9.9724 11.8948 11.8948 16.4811 16.4811 k = 0.2672 0.2672-0.0000 ( 2097 PWs) bands (ev): -23.3184 -23.3184 -8.7758 -8.7758 -7.8230 -7.8230 -7.4981 -7.4981 -5.8928 -5.8928 -4.8708 -4.8708 -4.7401 -4.7401 4.1389 4.1389 4.6629 4.6629 5.3401 5.3401 5.3721 5.3721 6.3131 6.3131 7.0396 7.0396 7.1666 7.1666 7.5580 7.5580 8.2844 8.2844 9.2557 9.2557 9.2639 9.2639 9.3330 9.3330 9.9562 9.9562 11.8029 11.8029 16.4128 16.4128 k = 0.2586 0.2586-0.0000 ( 2089 PWs) bands (ev): -23.3199 -23.3199 -8.7909 -8.7909 -7.8076 -7.8076 -7.4946 -7.4946 -5.8996 -5.8996 -4.8762 -4.8762 -4.7447 -4.7447 4.1831 4.1831 4.6939 4.6939 5.3326 5.3326 5.4549 5.4549 6.3531 6.3531 7.0791 7.0791 7.1793 7.1793 7.5700 7.5700 8.2538 8.2538 9.2284 9.2284 9.2355 9.2355 9.3049 9.3049 9.9393 9.9393 11.7098 11.7098 16.3439 16.3439 k = 0.2500 0.2500-0.0000 ( 2079 PWs) bands (ev): -23.3213 -23.3213 -8.8049 -8.8049 -7.7919 -7.7919 -7.4918 -7.4918 -5.9067 -5.9067 -4.8817 -4.8817 -4.7500 -4.7500 4.2280 4.2280 4.7251 4.7251 5.3242 5.3242 5.5410 5.5410 6.3943 6.3943 7.1185 7.1185 7.1955 7.1955 7.5829 7.5829 8.2242 8.2242 9.1999 9.1999 9.2066 9.2066 9.2761 9.2761 9.9216 9.9216 11.6159 11.6159 16.2745 16.2745 k = 0.2414 0.2414-0.0000 ( 2089 PWs) bands (ev): -23.3228 -23.3228 -8.8180 -8.8180 -7.7761 -7.7761 -7.4895 -7.4895 -5.9141 -5.9141 -4.8873 -4.8873 -4.7560 -4.7560 4.2734 4.2734 4.7561 4.7561 5.3163 5.3163 5.6285 5.6285 6.4366 6.4366 7.1575 7.1575 7.2153 7.2153 7.5968 7.5968 8.1957 8.1957 9.1699 9.1699 9.1775 9.1775 9.2467 9.2467 9.9032 9.9032 11.5209 11.5209 16.2046 16.2046 k = 0.2328 0.2328-0.0000 ( 2089 PWs) bands (ev): -23.3243 -23.3243 -8.8301 -8.8301 -7.7601 -7.7601 -7.4878 -7.4878 -5.9219 -5.9219 -4.8929 -4.8929 -4.7628 -4.7628 4.3193 4.3193 4.7870 4.7870 5.3089 5.3089 5.7173 5.7173 6.4800 6.4800 7.1963 7.1963 7.2387 7.2387 7.6116 7.6116 8.1684 8.1684 9.1382 9.1382 9.1484 9.1484 9.2168 9.2168 9.8841 9.8841 11.4253 11.4253 16.1343 16.1343 k = 0.2241 0.2241-0.0000 ( 2089 PWs) bands (ev): -23.3257 -23.3257 -8.8414 -8.8414 -7.7441 -7.7441 -7.4865 -7.4865 -5.9299 -5.9299 -4.8987 -4.8987 -4.7703 -4.7703 4.3656 4.3656 4.8177 4.8177 5.3022 5.3022 5.8070 5.8070 6.5244 6.5244 7.2349 7.2349 7.2656 7.2656 7.6275 7.6275 8.1427 8.1427 9.1052 9.1052 9.1190 9.1190 9.1864 9.1864 9.8642 9.8642 11.3292 11.3292 16.0639 16.0639 k = 0.2155 0.2155-0.0000 ( 2085 PWs) bands (ev): -23.3272 -23.3272 -8.8517 -8.8517 -7.7279 -7.7279 -7.4855 -7.4855 -5.9382 -5.9382 -4.9044 -4.9044 -4.7785 -4.7785 4.4124 4.4124 4.8480 4.8480 5.2961 5.2961 5.8975 5.8975 6.5698 6.5698 7.2732 7.2732 7.2960 7.2960 7.6445 7.6445 8.1185 8.1185 9.0710 9.0710 9.0891 9.0891 9.1556 9.1556 9.8436 9.8436 11.2327 11.2327 15.9934 15.9934 k = 0.2069 0.2069-0.0000 ( 2085 PWs) bands (ev): -23.3286 -23.3286 -8.8613 -8.8613 -7.7118 -7.7118 -7.4847 -7.4847 -5.9468 -5.9468 -4.9102 -4.9102 -4.7873 -4.7873 4.4594 4.4594 4.8778 4.8778 5.2906 5.2906 5.9884 5.9884 6.6161 6.6161 7.3112 7.3112 7.3298 7.3298 7.6624 7.6624 8.0960 8.0960 9.0356 9.0356 9.0587 9.0587 9.1245 9.1245 9.8223 9.8223 11.1358 11.1358 15.9229 15.9229 k = 0.1983 0.1983-0.0000 ( 2087 PWs) bands (ev): -23.3301 -23.3301 -8.8700 -8.8700 -7.6957 -7.6957 -7.4840 -7.4840 -5.9557 -5.9557 -4.9159 -4.9159 -4.7968 -4.7968 4.5066 4.5066 4.9069 4.9069 5.2856 5.2856 6.0796 6.0796 6.6634 6.6634 7.3489 7.3489 7.3667 7.3667 7.6813 7.6813 8.0755 8.0755 8.9990 8.9990 9.0277 9.0277 9.0933 9.0933 9.8002 9.8002 11.0387 11.0387 15.8526 15.8526 k = 0.1897 0.1897-0.0000 ( 2091 PWs) bands (ev): -23.3315 -23.3315 -8.8780 -8.8780 -7.6797 -7.6797 -7.4835 -7.4835 -5.9648 -5.9648 -4.9217 -4.9217 -4.8069 -4.8069 4.5539 4.5539 4.9353 4.9353 5.2812 5.2812 6.1709 6.1709 6.7116 6.7116 7.3862 7.3862 7.4067 7.4067 7.7011 7.7011 8.0572 8.0572 8.9614 8.9614 8.9960 8.9960 9.0618 9.0618 9.7773 9.7773 10.9416 10.9416 15.7826 15.7826 k = 0.1810 0.1810-0.0000 ( 2087 PWs) bands (ev): -23.3328 -23.3328 -8.8852 -8.8852 -7.6639 -7.6639 -7.4830 -7.4830 -5.9741 -5.9741 -4.9273 -4.9273 -4.8175 -4.8175 4.6012 4.6012 4.9629 4.9629 5.2773 5.2773 6.2621 6.2621 6.7606 6.7606 7.4232 7.4232 7.4496 7.4496 7.7217 7.7217 8.0413 8.0413 8.9226 8.9226 8.9638 8.9638 9.0304 9.0304 9.7538 9.7538 10.8446 10.8446 15.7132 15.7132 k = 0.1724 0.1724-0.0000 ( 2087 PWs) bands (ev): -23.3342 -23.3342 -8.8918 -8.8918 -7.6482 -7.6482 -7.4825 -7.4825 -5.9837 -5.9837 -4.9329 -4.9329 -4.8285 -4.8285 4.6482 4.6482 4.9895 4.9895 5.2739 5.2739 6.3530 6.3530 6.8104 6.8104 7.4597 7.4597 7.4953 7.4953 7.7427 7.7427 8.0281 8.0281 8.8828 8.8828 8.9309 8.9309 8.9990 8.9990 9.7295 9.7295 10.7477 10.7477 15.6443 15.6443 k = 0.1638 0.1638-0.0000 ( 2083 PWs) bands (ev): -23.3355 -23.3355 -8.8977 -8.8977 -7.6328 -7.6328 -7.4819 -7.4819 -5.9934 -5.9934 -4.9384 -4.9384 -4.8400 -4.8400 4.6948 4.6948 5.0151 5.0151 5.2710 5.2710 6.4434 6.4434 6.8609 6.8609 7.4956 7.4956 7.5434 7.5434 7.7637 7.7637 8.0184 8.0184 8.8420 8.8420 8.8973 8.8973 8.9678 8.9678 9.7045 9.7045 10.6513 10.6513 15.5764 15.5764 k = 0.1552 0.1552-0.0000 ( 2083 PWs) bands (ev): -23.3368 -23.3368 -8.9030 -8.9030 -7.6177 -7.6177 -7.4812 -7.4812 -6.0032 -6.0032 -4.9437 -4.9437 -4.8517 -4.8517 4.7409 4.7409 5.0395 5.0395 5.2685 5.2685 6.5331 6.5331 6.9121 6.9121 7.5310 7.5310 7.5936 7.5936 7.7840 7.7840 8.0127 8.0127 8.8001 8.8001 8.8631 8.8631 8.9368 8.9368 9.6788 9.6788 10.5552 10.5552 15.5095 15.5095 k = 0.1466 0.1466-0.0000 ( 2081 PWs) bands (ev): -23.3380 -23.3380 -8.9078 -8.9078 -7.6029 -7.6029 -7.4804 -7.4804 -6.0131 -6.0131 -4.9490 -4.9490 -4.8636 -4.8636 4.7862 4.7862 5.0627 5.0627 5.2665 5.2665 6.6220 6.6220 6.9640 6.9640 7.5658 7.5658 7.6456 7.6456 7.8026 7.8026 8.0120 8.0120 8.7572 8.7572 8.8283 8.8283 8.9061 8.9061 9.6524 9.6524 10.4597 10.4597 15.4439 15.4439 k = 0.1379 0.1379-0.0000 ( 2075 PWs) bands (ev): -23.3392 -23.3392 -8.9121 -8.9121 -7.5885 -7.5885 -7.4795 -7.4795 -6.0230 -6.0230 -4.9540 -4.9540 -4.8756 -4.8756 4.8306 4.8306 5.0847 5.0847 5.2650 5.2650 6.7099 6.7099 7.0165 7.0165 7.6000 7.6000 7.6989 7.6989 7.8185 7.8185 8.0175 8.0175 8.7134 8.7134 8.7928 8.7928 8.8757 8.8757 9.6253 9.6253 10.3651 10.3651 15.3798 15.3798 k = 0.1293 0.1293-0.0000 ( 2071 PWs) bands (ev): -23.3403 -23.3403 -8.9159 -8.9159 -7.5746 -7.5746 -7.4784 -7.4784 -6.0329 -6.0329 -4.9589 -4.9589 -4.8876 -4.8876 4.8737 4.8737 5.1052 5.1052 5.2638 5.2638 6.7967 6.7967 7.0696 7.0696 7.6335 7.6335 7.7530 7.7530 7.8308 7.8308 8.0301 8.0301 8.6687 8.6687 8.7570 8.7570 8.8458 8.8458 9.5977 9.5977 10.2712 10.2712 15.3175 15.3175 k = 0.1207 0.1207-0.0000 ( 2071 PWs) bands (ev): -23.3414 -23.3414 -8.9192 -8.9192 -7.5613 -7.5613 -7.4771 -7.4771 -6.0427 -6.0427 -4.9636 -4.9636 -4.8994 -4.8994 4.9153 4.9153 5.1245 5.1245 5.2631 5.2631 6.8823 6.8823 7.1231 7.1231 7.6662 7.6662 7.8069 7.8069 7.8396 7.8396 8.0497 8.0497 8.6230 8.6230 8.7209 8.7209 8.8165 8.8165 9.5695 9.5695 10.1785 10.1785 15.2572 15.2572 k = 0.1121 0.1121-0.0000 ( 2075 PWs) bands (ev): -23.3425 -23.3425 -8.9222 -8.9222 -7.5485 -7.5485 -7.4757 -7.4757 -6.0523 -6.0523 -4.9680 -4.9680 -4.9111 -4.9111 4.9552 4.9552 5.1423 5.1423 5.2627 5.2627 6.9665 6.9665 7.1771 7.1771 7.6980 7.6980 7.8420 7.8420 7.8633 7.8633 8.0758 8.0758 8.5765 8.5765 8.6847 8.6847 8.7877 8.7877 9.5408 9.5408 10.0870 10.0870 15.1993 15.1993 k = 0.1034 0.1034-0.0000 ( 2073 PWs) bands (ev): -23.3434 -23.3434 -8.9248 -8.9248 -7.5364 -7.5364 -7.4743 -7.4743 -6.0617 -6.0617 -4.9722 -4.9722 -4.9224 -4.9224 4.9930 4.9930 5.1588 5.1588 5.2628 5.2628 7.0492 7.0492 7.2315 7.2315 7.7290 7.7290 7.8456 7.8456 7.9149 7.9149 8.1072 8.1072 8.5293 8.5293 8.6490 8.6490 8.7597 8.7597 9.5117 9.5117 9.9970 9.9970 15.1439 15.1439 k = 0.0948 0.0948-0.0000 ( 2089 PWs) bands (ev): -23.3443 -23.3443 -8.9270 -8.9270 -7.5249 -7.5249 -7.4727 -7.4727 -6.0708 -6.0708 -4.9762 -4.9762 -4.9332 -4.9332 5.0285 5.0285 5.1740 5.1740 5.2633 5.2633 7.1303 7.1303 7.2862 7.2862 7.7587 7.7587 7.8468 7.8468 7.9650 7.9650 8.1427 8.1427 8.4813 8.4813 8.6141 8.6141 8.7325 8.7325 9.4822 9.4822 9.9086 9.9086 15.0915 15.0915 k = 0.0862 0.0862-0.0000 ( 2085 PWs) bands (ev): -23.3452 -23.3452 -8.9290 -8.9290 -7.5143 -7.5143 -7.4710 -7.4710 -6.0794 -6.0794 -4.9798 -4.9798 -4.9435 -4.9435 5.0612 5.0612 5.1880 5.1880 5.2642 5.2642 7.2096 7.2096 7.3413 7.3413 7.7874 7.7874 7.8469 7.8469 8.0114 8.0114 8.1815 8.1815 8.4327 8.4327 8.5812 8.5812 8.7063 8.7063 9.4528 9.4528 9.8222 9.8222 15.0423 15.0423 k = 0.0776 0.0776-0.0000 ( 2089 PWs) bands (ev): -23.3459 -23.3459 -8.9307 -8.9307 -7.5044 -7.5044 -7.4694 -7.4694 -6.0876 -6.0876 -4.9832 -4.9832 -4.9532 -4.9532 5.0908 5.0908 5.2010 5.2010 5.2655 5.2655 7.2871 7.2871 7.3966 7.3966 7.8146 7.8146 7.8467 7.8467 8.0519 8.0519 8.2225 8.2225 8.3838 8.3838 8.5516 8.5516 8.6813 8.6813 9.4235 9.4235 9.7383 9.7383 14.9964 14.9964 k = 0.0690 0.0690-0.0000 ( 2093 PWs) bands (ev): -23.3466 -23.3466 -8.9321 -8.9321 -7.4954 -7.4954 -7.4677 -7.4677 -6.0952 -6.0952 -4.9862 -4.9862 -4.9621 -4.9621 5.1168 5.1168 5.2134 5.2134 5.2672 5.2672 7.3626 7.3626 7.4521 7.4521 7.8399 7.8399 7.8465 7.8465 8.0838 8.0838 8.2646 8.2646 8.3351 8.3351 8.5273 8.5273 8.6577 8.6577 9.3946 9.3946 9.6571 9.6571 14.9539 14.9539 k = 0.0603 0.0603-0.0000 ( 2093 PWs) bands (ev): -23.3472 -23.3472 -8.9333 -8.9333 -7.4873 -7.4873 -7.4661 -7.4661 -6.1021 -6.1021 -4.9890 -4.9890 -4.9702 -4.9702 5.1387 5.1387 5.2253 5.2253 5.2691 5.2691 7.4359 7.4359 7.5078 7.5078 7.8454 7.8454 7.8642 7.8642 8.1039 8.1039 8.2805 8.2805 8.3132 8.3132 8.5107 8.5107 8.6358 8.6358 9.3665 9.3665 9.5794 9.5794 14.9155 14.9155 k = 0.0517 0.0517-0.0000 ( 2099 PWs) bands (ev): -23.3478 -23.3478 -8.9344 -8.9344 -7.4802 -7.4802 -7.4647 -7.4647 -6.1083 -6.1083 -4.9914 -4.9914 -4.9774 -4.9774 5.1564 5.1564 5.2369 5.2369 5.2713 5.2713 7.5067 7.5067 7.5635 7.5635 7.8450 7.8450 7.8857 7.8857 8.1092 8.1092 8.2338 8.2338 8.3540 8.3540 8.5038 8.5038 8.6161 8.6161 9.3397 9.3397 9.5058 9.5058 14.8820 14.8820 k = 0.0431 0.0431-0.0000 ( 2103 PWs) bands (ev): -23.3482 -23.3482 -8.9352 -8.9352 -7.4742 -7.4742 -7.4633 -7.4633 -6.1137 -6.1137 -4.9934 -4.9934 -4.9836 -4.9836 5.1699 5.1699 5.2481 5.2481 5.2734 5.2734 7.5749 7.5749 7.6193 7.6193 7.8446 7.8446 7.9045 7.9045 8.0985 8.0985 8.1858 8.1858 8.3952 8.3952 8.5069 8.5069 8.5990 8.5990 9.3147 9.3147 9.4376 9.4376 14.8535 14.8535 k = 0.0345 0.0345-0.0000 ( 2103 PWs) bands (ev): -23.3486 -23.3486 -8.9359 -8.9359 -7.4691 -7.4691 -7.4622 -7.4622 -6.1182 -6.1182 -4.9951 -4.9951 -4.9887 -4.9887 5.1797 5.1797 5.2584 5.2584 5.2754 5.2754 7.6401 7.6401 7.6747 7.6747 7.8443 7.8443 7.9201 7.9201 8.0732 8.0732 8.1395 8.1395 8.4325 8.4325 8.5178 8.5178 8.5851 8.5851 9.2925 9.2925 9.3762 9.3762 14.8301 14.8301 k = 0.0259 0.0259-0.0000 ( 2103 PWs) bands (ev): -23.3489 -23.3489 -8.9364 -8.9364 -7.4652 -7.4652 -7.4613 -7.4613 -6.1218 -6.1218 -4.9964 -4.9964 -4.9928 -4.9928 5.1865 5.1865 5.2672 5.2672 5.2772 5.2772 7.7018 7.7018 7.7293 7.7293 7.8442 7.8442 7.9313 7.9313 8.0366 8.0366 8.0960 8.0960 8.4628 8.4628 8.5333 8.5333 8.5753 8.5753 9.2738 9.2738 9.3238 9.3238 14.8118 14.8126 k = 0.0172 0.0172-0.0000 ( 2103 PWs) bands (ev): -23.3491 -23.3491 -8.9367 -8.9367 -7.4623 -7.4623 -7.4606 -7.4606 -6.1244 -6.1244 -4.9973 -4.9973 -4.9957 -4.9957 5.1909 5.1909 5.2740 5.2740 5.2785 5.2785 7.7595 7.7595 7.7812 7.7812 7.8444 7.8444 7.9363 7.9363 7.9934 7.9934 8.0571 8.0571 8.4832 8.4832 8.5499 8.5499 8.5698 8.5698 9.2595 9.2595 9.2829 9.2829 14.7988 14.7989 k = 0.0086 0.0086-0.0000 ( 2103 PWs) bands (ev): -23.3492 -23.3492 -8.9369 -8.9369 -7.4606 -7.4606 -7.4602 -7.4602 -6.1260 -6.1260 -4.9979 -4.9979 -4.9975 -4.9975 5.1934 5.1934 5.2782 5.2782 5.2793 5.2793 7.8106 7.8106 7.8243 7.8243 7.8464 7.8464 7.9318 7.9318 7.9495 7.9495 8.0283 8.0283 8.4937 8.4937 8.5629 8.5629 8.5680 8.5680 9.2505 9.2505 9.2566 9.2566 14.7909 14.7910 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -23.3493 -23.3493 -8.9370 -8.9370 -7.4600 -7.4600 -7.4600 -7.4600 -6.1265 -6.1265 -4.9981 -4.9981 -4.9981 -4.9981 5.1942 5.1942 5.2796 5.2796 5.2796 5.2796 7.8381 7.8381 7.8381 7.8381 7.8548 7.8548 7.9242 7.9242 7.9242 7.9242 8.0177 8.0177 8.4967 8.4967 8.5678 8.5678 8.5678 8.5678 9.2475 9.2475 9.2475 9.2475 14.7883 14.7883 k = 0.0000 0.0000 0.0000 ( 2103 PWs) bands (ev): -23.3493 -23.3493 -8.9370 -8.9370 -7.4600 -7.4600 -7.4600 -7.4600 -6.1265 -6.1265 -4.9981 -4.9981 -4.9981 -4.9981 5.1942 5.1942 5.2796 5.2796 5.2796 5.2796 7.8381 7.8381 7.8381 7.8381 7.8548 7.8548 7.9242 7.9242 7.9242 7.9242 8.0177 8.0177 8.4967 8.4967 8.5678 8.5678 8.5678 8.5678 9.2475 9.2475 9.2475 9.2475 14.7883 14.7883 k = 0.0070 0.0070 0.0070 ( 2103 PWs) bands (ev): -23.3492 -23.3492 -8.9369 -8.9369 -7.4604 -7.4604 -7.4603 -7.4603 -6.1260 -6.1260 -4.9979 -4.9979 -4.9975 -4.9975 5.1934 5.1934 5.2783 5.2783 5.2792 5.2792 7.8104 7.8104 7.8242 7.8242 7.8468 7.8468 7.9313 7.9313 7.9498 7.9498 8.0283 8.0283 8.4938 8.4938 8.5638 8.5638 8.5669 8.5669 9.2535 9.2535 9.2536 9.2536 14.7909 14.7909 k = 0.0141 0.0141 0.0141 ( 2103 PWs) bands (ev): -23.3491 -23.3491 -8.9367 -8.9367 -7.4617 -7.4617 -7.4612 -7.4612 -6.1244 -6.1244 -4.9972 -4.9972 -4.9959 -4.9959 5.1910 5.1910 5.2745 5.2745 5.2779 5.2779 7.7595 7.7595 7.7802 7.7802 7.8463 7.8463 7.9337 7.9337 7.9945 7.9945 8.0576 8.0576 8.4850 8.4850 8.5526 8.5526 8.5649 8.5649 9.2712 9.2712 9.2716 9.2716 14.7989 14.7990 k = 0.0211 0.0211 0.0211 ( 2103 PWs) bands (ev): -23.3489 -23.3489 -8.9364 -8.9364 -7.4637 -7.4637 -7.4627 -7.4627 -6.1218 -6.1218 -4.9961 -4.9961 -4.9931 -4.9931 5.1868 5.1868 5.2683 5.2683 5.2758 5.2758 7.7028 7.7028 7.7268 7.7268 7.8485 7.8485 7.9247 7.9247 8.0404 8.0404 8.0962 8.0962 8.4706 8.4706 8.5357 8.5357 8.5631 8.5631 9.2994 9.2994 9.3002 9.3002 14.8122 14.8122 k = 0.0282 0.0282 0.0282 ( 2103 PWs) bands (ev): -23.3486 -23.3486 -8.9358 -8.9358 -7.4666 -7.4666 -7.4648 -7.4648 -6.1182 -6.1182 -4.9945 -4.9945 -4.9893 -4.9893 5.1805 5.1805 5.2601 5.2601 5.2729 5.2729 7.6433 7.6433 7.6692 7.6692 7.8519 7.8519 7.9072 7.9072 8.0839 8.0839 8.1365 8.1365 8.4521 8.4521 8.5155 8.5155 8.5628 8.5628 9.3364 9.3364 9.3375 9.3375 14.8307 14.8308 k = 0.0352 0.0352 0.0352 ( 2103 PWs) bands (ev): -23.3482 -23.3482 -8.9351 -8.9351 -7.4702 -7.4702 -7.4674 -7.4674 -6.1137 -6.1137 -4.9926 -4.9926 -4.9844 -4.9844 5.1717 5.1717 5.2503 5.2503 5.2691 5.2691 7.5820 7.5820 7.6090 7.6090 7.8563 7.8563 7.8827 7.8827 8.1230 8.1230 8.1738 8.1738 8.4326 8.4326 8.4949 8.4949 8.5643 8.5643 9.3807 9.3807 9.3821 9.3821 14.8541 14.8541 k = 0.0423 0.0423 0.0423 ( 2103 PWs) bands (ev): -23.3478 -23.3478 -8.9342 -8.9342 -7.4746 -7.4746 -7.4706 -7.4706 -6.1082 -6.1082 -4.9902 -4.9902 -4.9785 -4.9785 5.1598 5.1598 5.2397 5.2397 5.2644 5.2644 7.5191 7.5191 7.5469 7.5469 7.8516 7.8516 7.8622 7.8622 8.1555 8.1555 8.2035 8.2035 8.4172 8.4172 8.4773 8.4773 8.5676 8.5676 9.4307 9.4307 9.4325 9.4325 14.8826 14.8827 k = 0.0493 0.0493 0.0493 ( 2091 PWs) bands (ev): -23.3472 -23.3472 -8.9331 -8.9331 -7.4797 -7.4797 -7.4742 -7.4742 -6.1019 -6.1019 -4.9876 -4.9876 -4.9716 -4.9716 5.1445 5.1445 5.2288 5.2288 5.2589 5.2589 7.4550 7.4550 7.4833 7.4833 7.8152 7.8152 7.8685 7.8685 8.1783 8.1783 8.2196 8.2196 8.4125 8.4125 8.4668 8.4668 8.5729 8.5729 9.4856 9.4856 9.4875 9.4875 14.9159 14.9159 k = 0.0563 0.0563 0.0563 ( 2085 PWs) bands (ev): -23.3466 -23.3466 -8.9317 -8.9317 -7.4854 -7.4854 -7.4784 -7.4784 -6.0949 -6.0949 -4.9846 -4.9846 -4.9638 -4.9638 5.1254 5.1254 5.2179 5.2179 5.2525 5.2525 7.3899 7.3899 7.4184 7.4184 7.7726 7.7726 7.8760 7.8760 8.1886 8.1886 8.2180 8.2180 8.4235 8.4235 8.4671 8.4671 8.5802 8.5802 9.5441 9.5441 9.5462 9.5462 14.9538 14.9538 k = 0.0634 0.0634 0.0634 ( 2088 PWs) bands (ev): -23.3459 -23.3459 -8.9300 -8.9300 -7.4917 -7.4917 -7.4831 -7.4831 -6.0872 -6.0872 -4.9814 -4.9814 -4.9552 -4.9552 5.1025 5.1025 5.2073 5.2073 5.2452 5.2452 7.3238 7.3238 7.3525 7.3525 7.7246 7.7246 7.8845 7.8845 8.1859 8.1859 8.2018 8.2018 8.4473 8.4473 8.4793 8.4793 8.5897 8.5897 9.6057 9.6057 9.6078 9.6078 14.9960 14.9960 k = 0.0704 0.0704 0.0704 ( 2082 PWs) bands (ev): -23.3451 -23.3451 -8.9280 -8.9280 -7.4985 -7.4985 -7.4882 -7.4882 -6.0788 -6.0788 -4.9779 -4.9779 -4.9458 -4.9458 5.0761 5.0761 5.1967 5.1967 5.2370 5.2370 7.2571 7.2571 7.2858 7.2858 7.6713 7.6713 7.8939 7.8939 8.1726 8.1726 8.1774 8.1774 8.4782 8.4782 8.5016 8.5016 8.6017 8.6017 9.6698 9.6698 9.6720 9.6720 15.0425 15.0425 k = 0.0775 0.0775 0.0775 ( 2088 PWs) bands (ev): -23.3443 -23.3443 -8.9256 -8.9256 -7.5059 -7.5059 -7.4937 -7.4937 -6.0700 -6.0700 -4.9742 -4.9742 -4.9357 -4.9357 5.0465 5.0465 5.1861 5.1861 5.2280 5.2280 7.1897 7.1897 7.2182 7.2182 7.6129 7.6129 7.9043 7.9043 8.1493 8.1493 8.1524 8.1524 8.5116 8.5116 8.5306 8.5306 8.6164 8.6164 9.7360 9.7360 9.7382 9.7382 15.0929 15.0929 k = 0.0845 0.0845 0.0845 ( 2082 PWs) bands (ev): -23.3434 -23.3434 -8.9228 -8.9228 -7.5137 -7.5137 -7.4995 -7.4995 -6.0608 -6.0608 -4.9705 -4.9705 -4.9249 -4.9249 5.0141 5.0141 5.1753 5.1753 5.2181 5.2181 7.1219 7.1219 7.1502 7.1502 7.5501 7.5501 7.9156 7.9156 8.1198 8.1198 8.1286 8.1286 8.5449 8.5449 8.5635 8.5635 8.6346 8.6346 9.8040 9.8040 9.8063 9.8063 15.1469 15.1469 k = 0.0915 0.0915 0.0915 ( 2082 PWs) bands (ev): -23.3424 -23.3424 -8.9195 -8.9195 -7.5219 -7.5219 -7.5057 -7.5057 -6.0512 -6.0512 -4.9666 -4.9666 -4.9135 -4.9135 4.9792 4.9792 5.1640 5.1640 5.2073 5.2073 7.0538 7.0538 7.0818 7.0818 7.4830 7.4830 7.9279 7.9279 8.0903 8.0903 8.1031 8.1031 8.5763 8.5763 8.5987 8.5987 8.6568 8.6568 9.8735 9.8735 9.8758 9.8758 15.2045 15.2045 k = 0.0986 0.0986 0.0986 ( 2076 PWs) bands (ev): -23.3413 -23.3413 -8.9157 -8.9157 -7.5304 -7.5304 -7.5122 -7.5122 -6.0415 -6.0415 -4.9628 -4.9628 -4.9017 -4.9017 4.9423 4.9423 5.1523 5.1523 5.1956 5.1956 6.9857 6.9857 7.0131 7.0131 7.4120 7.4120 7.9410 7.9410 8.0617 8.0617 8.0774 8.0774 8.6051 8.6051 8.6351 8.6351 8.6833 8.6833 9.9443 9.9443 9.9466 9.9466 15.2651 15.2651 k = 0.1056 0.1056 0.1056 ( 2076 PWs) bands (ev): -23.3402 -23.3402 -8.9114 -8.9114 -7.5391 -7.5391 -7.5189 -7.5189 -6.0316 -6.0316 -4.9590 -4.9590 -4.8895 -4.8895 4.9034 4.9034 5.1399 5.1399 5.1830 5.1830 6.9175 6.9175 6.9444 6.9444 7.3375 7.3375 7.9550 7.9550 8.0343 8.0343 8.0521 8.0521 8.6313 8.6313 8.6719 8.6719 8.7136 8.7136 10.0162 10.0162 10.0186 10.0186 15.3287 15.3287 k = 0.1127 0.1127 0.1127 ( 2091 PWs) bands (ev): -23.3390 -23.3390 -8.9064 -8.9064 -7.5481 -7.5481 -7.5259 -7.5259 -6.0217 -6.0217 -4.9553 -4.9553 -4.8770 -4.8770 4.8630 4.8630 5.1268 5.1268 5.1695 5.1695 6.8494 6.8494 6.8757 6.8757 7.2598 7.2598 7.9696 7.9696 8.0087 8.0087 8.0280 8.0280 8.6557 8.6557 8.7087 8.7087 8.7464 8.7464 10.0890 10.0890 10.0914 10.0914 15.3950 15.3950 k = 0.1197 0.1197 0.1197 ( 2091 PWs) bands (ev): -23.3378 -23.3378 -8.9009 -8.9009 -7.5572 -7.5572 -7.5330 -7.5330 -6.0119 -6.0119 -4.9518 -4.9518 -4.8643 -4.8643 4.8213 4.8213 5.1131 5.1131 5.1551 5.1551 6.7817 6.7817 6.8072 6.8072 7.1793 7.1793 7.9811 7.9811 7.9889 7.9889 8.0053 8.0053 8.6796 8.6796 8.7456 8.7456 8.7810 8.7810 10.1627 10.1627 10.1652 10.1652 15.4636 15.4636 k = 0.1268 0.1268 0.1268 ( 2097 PWs) bands (ev): -23.3365 -23.3365 -8.8946 -8.8946 -7.5664 -7.5664 -7.5403 -7.5403 -6.0022 -6.0022 -4.9484 -4.9484 -4.8516 -4.8516 4.7785 4.7785 5.0986 5.0986 5.1399 5.1399 6.7144 6.7144 6.7390 6.7390 7.0963 7.0963 7.9620 7.9620 7.9844 7.9844 8.0026 8.0026 8.7034 8.7034 8.7822 8.7822 8.8162 8.8162 10.2371 10.2371 10.2398 10.2398 15.5343 15.5343 k = 0.1338 0.1338 0.1338 ( 2097 PWs) bands (ev): -23.3352 -23.3352 -8.8876 -8.8876 -7.5756 -7.5756 -7.5476 -7.5476 -5.9929 -5.9929 -4.9454 -4.9454 -4.8389 -4.8389 4.7349 4.7349 5.0834 5.0834 5.1238 5.1238 6.6477 6.6477 6.6714 6.6714 7.0112 7.0112 7.9425 7.9425 7.9654 7.9654 8.0197 8.0197 8.7277 8.7277 8.8185 8.8185 8.8519 8.8519 10.3122 10.3122 10.3150 10.3150 15.6070 15.6070 k = 0.1408 0.1408 0.1408 ( 2097 PWs) bands (ev): -23.3338 -23.3338 -8.8798 -8.8798 -7.5849 -7.5849 -7.5550 -7.5550 -5.9838 -5.9838 -4.9427 -4.9427 -4.8263 -4.8263 4.6906 4.6906 5.0674 5.0674 5.1068 5.1068 6.5817 6.5817 6.6043 6.6043 6.9242 6.9242 7.9251 7.9251 7.9485 7.9485 8.0377 8.0377 8.7525 8.7525 8.8545 8.8545 8.8875 8.8875 10.3879 10.3879 10.3907 10.3907 15.6812 15.6812 k = 0.1479 0.1479 0.1479 ( 2097 PWs) bands (ev): -23.3324 -23.3324 -8.8712 -8.8712 -7.5940 -7.5940 -7.5623 -7.5623 -5.9753 -5.9753 -4.9403 -4.9403 -4.8140 -4.8140 4.6459 4.6459 5.0507 5.0507 5.0890 5.0890 6.5165 6.5165 6.5380 6.5380 6.8358 6.8358 7.9101 7.9101 7.9339 7.9339 8.0565 8.0565 8.7780 8.7780 8.8902 8.8902 8.9231 8.9231 10.4640 10.4640 10.4669 10.4669 15.7568 15.7568 k = 0.1549 0.1549 0.1549 ( 2106 PWs) bands (ev): -23.3309 -23.3309 -8.8617 -8.8617 -7.6031 -7.6031 -7.5697 -7.5697 -5.9672 -5.9672 -4.9384 -4.9384 -4.8020 -4.8020 4.6010 4.6010 5.0332 5.0332 5.0704 5.0704 6.4522 6.4522 6.4724 6.4724 6.7463 6.7463 7.8974 7.8974 7.9215 7.9215 8.0759 8.0759 8.8042 8.8042 8.9254 8.9254 8.9583 8.9583 10.5405 10.5405 10.5435 10.5435 15.8336 15.8336 k = 0.1620 0.1620 0.1620 ( 2106 PWs) bands (ev): -23.3294 -23.3294 -8.8513 -8.8513 -7.6120 -7.6120 -7.5770 -7.5770 -5.9598 -5.9598 -4.9370 -4.9370 -4.7906 -4.7906 4.5561 4.5561 5.0150 5.0150 5.0511 5.0511 6.3890 6.3890 6.4078 6.4078 6.6558 6.6558 7.8873 7.8873 7.9115 7.9115 8.0961 8.0961 8.8312 8.8312 8.9602 8.9602 8.9933 8.9933 10.6174 10.6174 10.6205 10.6205 15.9113 15.9113 k = 0.1690 0.1690 0.1690 ( 2106 PWs) bands (ev): -23.3278 -23.3278 -8.8400 -8.8400 -7.6207 -7.6207 -7.5842 -7.5842 -5.9530 -5.9530 -4.9361 -4.9361 -4.7797 -4.7797 4.5113 4.5113 4.9961 4.9961 5.0310 5.0310 6.3268 6.3268 6.3442 6.3442 6.5648 6.5648 7.8797 7.8797 7.9040 7.9040 8.1169 8.1169 8.8589 8.8589 8.9946 8.9946 9.0279 9.0279 10.6945 10.6945 10.6978 10.6978 15.9896 15.9896 k = 0.1761 0.1761 0.1761 ( 2106 PWs) bands (ev): -23.3262 -23.3262 -8.8278 -8.8278 -7.6291 -7.6291 -7.5913 -7.5913 -5.9470 -5.9470 -4.9357 -4.9357 -4.7695 -4.7695 4.4668 4.4668 4.9766 4.9766 5.0102 5.0102 6.2659 6.2659 6.2818 6.2818 6.4734 6.4734 7.8747 7.8747 7.8990 7.8990 8.1383 8.1383 8.8872 8.8872 9.0286 9.0286 9.0622 9.0622 10.7719 10.7719 10.7753 10.7753 16.0684 16.0684 k = 0.1831 0.1831 0.1831 ( 2103 PWs) bands (ev): -23.3246 -23.3246 -8.8145 -8.8145 -7.6373 -7.6373 -7.5982 -7.5982 -5.9417 -5.9417 -4.9360 -4.9360 -4.7601 -4.7601 4.4228 4.4228 4.9564 4.9564 4.9888 4.9888 6.2063 6.2063 6.2205 6.2205 6.3821 6.3821 7.8722 7.8722 7.8964 7.8964 8.1603 8.1603 8.9161 8.9161 9.0622 9.0622 9.0962 9.0962 10.8495 10.8495 10.8530 10.8530 16.1475 16.1475 k = 0.1901 0.1901 0.1901 ( 2103 PWs) bands (ev): -23.3230 -23.3230 -8.8002 -8.8002 -7.6452 -7.6452 -7.6049 -7.6049 -5.9373 -5.9373 -4.9369 -4.9369 -4.7517 -4.7517 4.3793 4.3793 4.9355 4.9355 4.9667 4.9667 6.1480 6.1480 6.1604 6.1604 6.2911 6.2911 7.8723 7.8723 7.8963 7.8963 8.1828 8.1828 8.9457 8.9457 9.0954 9.0954 9.1297 9.1297 10.9271 10.9271 10.9308 10.9308 16.2265 16.2265 k = 0.1972 0.1972 0.1972 ( 2103 PWs) bands (ev): -23.3214 -23.3214 -8.7849 -8.7849 -7.6528 -7.6528 -7.6114 -7.6114 -5.9338 -5.9338 -4.9384 -4.9384 -4.7443 -4.7443 4.3364 4.3364 4.9142 4.9142 4.9440 4.9440 6.0912 6.0912 6.1017 6.1017 6.2008 6.2008 7.8748 7.8748 7.8987 7.8987 8.2058 8.2058 8.9757 8.9757 9.1282 9.1282 9.1629 9.1629 11.0047 11.0047 11.0085 11.0085 16.3053 16.3053 k = 0.2042 0.2042 0.2042 ( 2103 PWs) bands (ev): -23.3197 -23.3197 -8.7685 -8.7685 -7.6600 -7.6600 -7.6176 -7.6176 -5.9312 -5.9312 -4.9406 -4.9406 -4.7379 -4.7379 4.2943 4.2943 4.8922 4.8922 4.9208 4.9208 6.0359 6.0359 6.0441 6.0441 6.1116 6.1116 7.8800 7.8800 7.9035 7.9035 8.2292 8.2292 9.0062 9.0062 9.1605 9.1605 9.1957 9.1957 11.0823 11.0823 11.0863 11.0863 16.3836 16.3836 k = 0.2113 0.2113 0.2113 ( 2103 PWs) bands (ev): -23.3180 -23.3180 -8.7510 -8.7510 -7.6668 -7.6668 -7.6236 -7.6236 -5.9296 -5.9296 -4.9436 -4.9436 -4.7328 -4.7328 4.2529 4.2529 4.8698 4.8698 4.8972 4.8972 5.9821 5.9821 5.9871 5.9871 6.0244 6.0244 7.8876 7.8876 7.9108 7.9108 8.2531 8.2531 9.0371 9.0371 9.1925 9.1925 9.2281 9.2281 11.1599 11.1599 11.1639 11.1639 16.4612 16.4612 k = 0.2183 0.2183 0.2183 ( 2097 PWs) bands (ev): -23.3163 -23.3163 -8.7325 -8.7325 -7.6732 -7.6732 -7.6293 -7.6293 -5.9289 -5.9289 -4.9472 -4.9472 -4.7290 -4.7290 4.2123 4.2123 4.8470 4.8470 4.8731 4.8731 5.9254 5.9254 5.9300 5.9300 5.9449 5.9449 7.8977 7.8977 7.9206 7.9206 8.2773 8.2773 9.0683 9.0683 9.2240 9.2240 9.2601 9.2601 11.2374 11.2374 11.2415 11.2415 16.5377 16.5377 k = 0.2254 0.2254 0.2254 ( 2085 PWs) bands (ev): -23.3146 -23.3146 -8.7128 -8.7128 -7.6792 -7.6792 -7.6347 -7.6347 -5.9293 -5.9293 -4.9515 -4.9515 -4.7266 -4.7266 4.1724 4.1724 4.8239 4.8239 4.8487 4.8487 5.8467 5.8467 5.8795 5.8795 5.8858 5.8858 7.9102 7.9102 7.9327 7.9327 8.3019 8.3019 9.0999 9.0999 9.2552 9.2552 9.2917 9.2917 11.3147 11.3147 11.3189 11.3189 16.6129 16.6129 k = 0.2324 0.2324 0.2324 ( 2082 PWs) bands (ev): -23.3129 -23.3129 -8.6921 -8.6921 -7.6847 -7.6847 -7.6397 -7.6397 -5.9307 -5.9307 -4.9566 -4.9566 -4.7256 -4.7256 4.1332 4.1332 4.8004 4.8004 4.8239 4.8239 5.7646 5.7646 5.8306 5.8306 5.8337 5.8337 7.9250 7.9250 7.9471 7.9471 8.3268 8.3268 9.1317 9.1317 9.2858 9.2858 9.3228 9.3228 11.3916 11.3916 11.3960 11.3960 16.6864 16.6864 k = 0.2394 0.2394 0.2394 ( 2088 PWs) bands (ev): -23.3113 -23.3113 -8.6702 -8.6702 -7.6898 -7.6898 -7.6445 -7.6445 -5.9331 -5.9331 -4.9625 -4.9625 -4.7260 -4.7260 4.0947 4.0947 4.7765 4.7765 4.7988 4.7988 5.6842 5.6842 5.7834 5.7834 5.7840 5.7840 7.9421 7.9421 7.9638 7.9638 8.3519 8.3519 9.1635 9.1635 9.3160 9.3160 9.3535 9.3535 11.4682 11.4682 11.4727 11.4727 16.7578 16.7578 k = 0.2465 0.2465 0.2465 ( 2082 PWs) bands (ev): -23.3096 -23.3096 -8.6473 -8.6473 -7.6944 -7.6944 -7.6488 -7.6488 -5.9366 -5.9366 -4.9690 -4.9690 -4.7281 -4.7281 4.0566 4.0566 4.7526 4.7526 4.7736 4.7736 5.6063 5.6063 5.7361 5.7361 5.7379 5.7379 7.9615 7.9615 7.9827 7.9827 8.3772 8.3772 9.1955 9.1955 9.3458 9.3458 9.3837 9.3837 11.5445 11.5445 11.5491 11.5491 16.8267 16.8267 k = 0.2535 0.2535 0.2535 ( 2082 PWs) bands (ev): -23.3079 -23.3079 -8.6233 -8.6233 -7.6985 -7.6985 -7.6528 -7.6528 -5.9411 -5.9411 -4.9762 -4.9762 -4.7317 -4.7317 4.0189 4.0189 4.7284 4.7284 4.7482 4.7482 5.5314 5.5314 5.6900 5.6900 5.6941 5.6941 7.9830 7.9830 8.0037 8.0037 8.4027 8.4027 9.2276 9.2276 9.3750 9.3750 9.4134 9.4134 11.6204 11.6204 11.6249 11.6249 16.8925 16.8925 k = 0.2606 0.2606 0.2606 ( 2094 PWs) bands (ev): -23.3062 -23.3062 -8.5982 -8.5982 -7.7022 -7.7022 -7.6565 -7.6565 -5.9466 -5.9466 -4.9841 -4.9841 -4.7369 -4.7369 3.9815 3.9815 4.7041 4.7041 4.7228 4.7228 5.4597 5.4597 5.6456 5.6456 5.6520 5.6520 8.0065 8.0065 8.0267 8.0267 8.4282 8.4282 9.2595 9.2595 9.4038 9.4038 9.4427 9.4427 11.6956 11.6956 11.7002 11.7002 16.9547 16.9547 k = 0.2676 0.2676 0.2676 ( 2097 PWs) bands (ev): -23.3046 -23.3046 -8.5720 -8.5720 -7.7053 -7.7053 -7.6598 -7.6598 -5.9532 -5.9532 -4.9927 -4.9927 -4.7438 -4.7438 3.9441 3.9441 4.6798 4.6798 4.6973 4.6973 5.3918 5.3918 5.6030 5.6030 5.6117 5.6117 8.0320 8.0320 8.0517 8.0517 8.4538 8.4538 9.2914 9.2914 9.4320 9.4320 9.4714 9.4714 11.7703 11.7703 11.7750 11.7750 17.0127 17.0127 k = 0.2746 0.2746 0.2746 ( 2094 PWs) bands (ev): -23.3029 -23.3029 -8.5449 -8.5449 -7.7080 -7.7080 -7.6627 -7.6627 -5.9607 -5.9607 -5.0020 -5.0020 -4.7523 -4.7523 3.9065 3.9065 4.6556 4.6556 4.6719 4.6719 5.3279 5.3279 5.5620 5.5620 5.5731 5.5731 8.0593 8.0593 8.0786 8.0786 8.4794 8.4794 9.3232 9.3232 9.4597 9.4597 9.4996 9.4996 11.8444 11.8444 11.8491 11.8491 17.0656 17.0656 k = 0.2817 0.2817 0.2817 ( 2100 PWs) bands (ev): -23.3013 -23.3013 -8.5167 -8.5167 -7.7102 -7.7102 -7.6652 -7.6652 -5.9692 -5.9692 -5.0118 -5.0118 -4.7624 -4.7624 3.8687 3.8687 4.6313 4.6313 4.6466 4.6466 5.2683 5.2683 5.5228 5.5228 5.5361 5.5361 8.0884 8.0884 8.1072 8.1072 8.5049 8.5049 9.3549 9.3549 9.4869 9.4869 9.5273 9.5273 11.9178 11.9178 11.9224 11.9224 17.1126 17.1126 k = 0.2887 0.2887 0.2887 ( 2094 PWs) bands (ev): -23.2997 -23.2997 -8.4875 -8.4875 -7.7118 -7.7118 -7.6674 -7.6674 -5.9787 -5.9787 -5.0222 -5.0222 -4.7740 -4.7740 3.8303 3.8303 4.6073 4.6073 4.6214 4.6214 5.2133 5.2133 5.4853 5.4853 5.5009 5.5009 8.1191 8.1191 8.1375 8.1375 8.5304 8.5304 9.3864 9.3864 9.5135 9.5135 9.5544 9.5544 11.9904 11.9904 11.9950 11.9950 17.1531 17.1531 k = 0.2958 0.2958 0.2958 ( 2094 PWs) bands (ev): -23.2982 -23.2982 -8.4575 -8.4575 -7.7130 -7.7130 -7.6692 -7.6692 -5.9891 -5.9891 -5.0331 -5.0331 -4.7873 -4.7873 3.7912 3.7912 4.5834 4.5834 4.5965 4.5965 5.1631 5.1631 5.4495 5.4495 5.4673 5.4673 8.1514 8.1514 8.1693 8.1693 8.5557 8.5557 9.4175 9.4175 9.5395 9.5395 9.5809 9.5809 12.0621 12.0621 12.0668 12.0668 17.1861 17.1862 k = 0.3028 0.3028 0.3028 ( 2100 PWs) bands (ev): -23.2966 -23.2966 -8.4265 -8.4265 -7.7138 -7.7138 -7.6706 -7.6706 -6.0004 -6.0004 -5.0445 -5.0445 -4.8021 -4.8021 3.7514 3.7514 4.5598 4.5598 4.5719 4.5719 5.1178 5.1178 5.4153 5.4153 5.4353 5.4353 8.1850 8.1850 8.2024 8.2024 8.5807 8.5807 9.4481 9.4481 9.5649 9.5649 9.6068 9.6068 12.1330 12.1330 12.1376 12.1376 17.2109 17.2110 k = 0.3099 0.3099 0.3099 ( 2100 PWs) bands (ev): -23.2951 -23.2951 -8.3947 -8.3947 -7.7141 -7.7141 -7.6717 -7.6717 -6.0125 -6.0125 -5.0563 -5.0563 -4.8183 -4.8183 3.7108 3.7108 4.5365 4.5365 4.5476 4.5476 5.0776 5.0776 5.3828 5.3828 5.4050 5.4050 8.2199 8.2199 8.2369 8.2369 8.6056 8.6056 9.4784 9.4784 9.5897 9.5897 9.6321 9.6321 12.2028 12.2028 12.2074 12.2074 17.2168 17.2169 k = 0.3169 0.3169 0.3169 ( 2100 PWs) bands (ev): -23.2937 -23.2937 -8.3622 -8.3622 -7.7139 -7.7139 -7.6725 -7.6725 -6.0254 -6.0254 -5.0685 -5.0685 -4.8359 -4.8359 3.6692 3.6692 4.5135 4.5135 4.5237 4.5237 5.0424 5.0424 5.3519 5.3519 5.3762 5.3762 8.2559 8.2559 8.2725 8.2725 8.6301 8.6301 9.5082 9.5082 9.6138 9.6138 9.6567 9.6567 12.2716 12.2716 12.2760 12.2760 17.1927 17.1927 k = 0.3239 0.3239 0.3239 ( 2100 PWs) bands (ev): -23.2922 -23.2922 -8.3289 -8.3289 -7.7133 -7.7133 -7.6729 -7.6729 -6.0391 -6.0391 -5.0811 -5.0811 -4.8547 -4.8547 3.6269 3.6269 4.4910 4.4910 4.5003 4.5003 5.0122 5.0122 5.3225 5.3225 5.3489 5.3489 8.2928 8.2928 8.3091 8.3091 8.6542 8.6542 9.5374 9.5374 9.6372 9.6372 9.6807 9.6807 12.3392 12.3392 12.3435 12.3435 17.1655 17.1655 k = 0.3310 0.3310 0.3310 ( 2100 PWs) bands (ev): -23.2908 -23.2908 -8.2950 -8.2950 -7.7123 -7.7123 -7.6730 -7.6730 -6.0535 -6.0535 -5.0939 -5.0939 -4.8748 -4.8748 3.5839 3.5839 4.4689 4.4689 4.4774 4.4774 4.9868 4.9868 5.2948 5.2948 5.3232 5.3232 8.3306 8.3306 8.3465 8.3465 8.6779 8.6779 9.5661 9.5661 9.6600 9.6600 9.7040 9.7040 12.4055 12.4055 12.4098 12.4098 17.1354 17.1354 k = 0.3380 0.3380 0.3380 ( 2100 PWs) bands (ev): -23.2895 -23.2895 -8.2605 -8.2605 -7.7110 -7.7110 -7.6729 -7.6729 -6.0685 -6.0685 -5.1069 -5.1069 -4.8960 -4.8960 3.5403 3.5403 4.4473 4.4473 4.4550 4.4550 4.9660 4.9660 5.2686 5.2686 5.2989 5.2989 8.3690 8.3690 8.3845 8.3845 8.7012 8.7012 9.5941 9.5941 9.6820 9.6820 9.7265 9.7265 12.4706 12.4706 12.4747 12.4747 17.1026 17.1026 k = 0.3451 0.3451 0.3451 ( 2100 PWs) bands (ev): -23.2882 -23.2882 -8.2256 -8.2256 -7.7092 -7.7092 -7.6724 -7.6724 -6.0842 -6.0842 -5.1200 -5.1200 -4.9181 -4.9181 3.4964 3.4964 4.4263 4.4263 4.4332 4.4332 4.9496 4.9496 5.2439 5.2439 5.2760 5.2760 8.4078 8.4078 8.4231 8.4231 8.7239 8.7239 9.6214 9.6214 9.7032 9.7032 9.7483 9.7483 12.5342 12.5342 12.5382 12.5382 17.0673 17.0673 k = 0.3521 0.3521 0.3521 ( 2112 PWs) bands (ev): -23.2869 -23.2869 -8.1902 -8.1902 -7.7072 -7.7072 -7.6717 -7.6717 -6.1003 -6.1003 -5.1332 -5.1332 -4.9410 -4.9410 3.4524 3.4524 4.4058 4.4058 4.4120 4.4120 4.9373 4.9373 5.2207 5.2207 5.2545 5.2545 8.4470 8.4470 8.4620 8.4620 8.7461 8.7461 9.6480 9.6480 9.7237 9.7237 9.7694 9.7694 12.5962 12.5962 12.6000 12.6000 17.0299 17.0299 k = 0.3592 0.3592 0.3592 ( 2112 PWs) bands (ev): -23.2857 -23.2857 -8.1546 -8.1546 -7.7049 -7.7049 -7.6708 -7.6708 -6.1170 -6.1170 -5.1464 -5.1464 -4.9647 -4.9647 3.4084 3.4084 4.3860 4.3860 4.3916 4.3916 4.9286 4.9286 5.1990 5.1990 5.2344 5.2344 8.4863 8.4863 8.5010 8.5010 8.7676 8.7676 9.6737 9.6737 9.7434 9.7434 9.7897 9.7897 12.6567 12.6567 12.6603 12.6603 16.9906 16.9906 k = 0.3662 0.3662 0.3662 ( 2100 PWs) bands (ev): -23.2845 -23.2845 -8.1188 -8.1188 -7.7023 -7.7023 -7.6697 -7.6697 -6.1340 -6.1340 -5.1595 -5.1595 -4.9888 -4.9888 3.3649 3.3649 4.3670 4.3670 4.3720 4.3720 4.9233 4.9233 5.1787 5.1787 5.2155 5.2155 8.5255 8.5255 8.5400 8.5400 8.7884 8.7884 9.6987 9.6987 9.7624 9.7624 9.8092 9.8092 12.7155 12.7155 12.7189 12.7189 16.9499 16.9499 k = 0.3732 0.3732 0.3732 ( 2100 PWs) bands (ev): -23.2834 -23.2834 -8.0830 -8.0830 -7.6994 -7.6994 -7.6684 -7.6684 -6.1514 -6.1514 -5.1725 -5.1725 -5.0133 -5.0133 3.3220 3.3220 4.3487 4.3487 4.3531 4.3531 4.9209 4.9209 5.1598 5.1598 5.1979 5.1979 8.5644 8.5644 8.5787 8.5787 8.8086 8.8086 9.7226 9.7226 9.7805 9.7805 9.8279 9.8279 12.7724 12.7724 12.7757 12.7757 16.9079 16.9079 k = 0.3803 0.3803 0.3803 ( 2100 PWs) bands (ev): -23.2823 -23.2823 -8.0472 -8.0472 -7.6964 -7.6964 -7.6669 -7.6669 -6.1690 -6.1690 -5.1853 -5.1853 -5.0381 -5.0381 3.2800 3.2800 4.3311 4.3311 4.3350 4.3350 4.9210 4.9210 5.1423 5.1423 5.1815 5.1815 8.6029 8.6029 8.6170 8.6170 8.8279 8.8279 9.7456 9.7456 9.7977 9.7977 9.8458 9.8458 12.8274 12.8274 12.8304 12.8304 16.8653 16.8653 k = 0.3873 0.3873 0.3873 ( 2100 PWs) bands (ev): -23.2813 -23.2813 -8.0118 -8.0118 -7.6932 -7.6932 -7.6653 -7.6653 -6.1868 -6.1868 -5.1978 -5.1978 -5.0628 -5.0628 3.2392 3.2392 4.3144 4.3144 4.3178 4.3178 4.9232 4.9232 5.1262 5.1262 5.1663 5.1663 8.6406 8.6406 8.6546 8.6546 8.8465 8.8465 9.7675 9.7675 9.8141 9.8141 9.8628 9.8628 12.8803 12.8803 12.8831 12.8831 16.8222 16.8222 k = 0.3944 0.3944 0.3944 ( 2106 PWs) bands (ev): -23.2803 -23.2803 -7.9767 -7.9767 -7.6900 -7.6900 -7.6636 -7.6636 -6.2046 -6.2046 -5.2100 -5.2100 -5.0874 -5.0874 3.1997 3.1997 4.2984 4.2984 4.3014 4.3014 4.9271 4.9271 5.1114 5.1114 5.1522 5.1522 8.6775 8.6775 8.6914 8.6914 8.8641 8.8641 9.7884 9.7884 9.8296 9.8296 9.8790 9.8790 12.9310 12.9310 12.9336 12.9336 16.7792 16.7792 k = 0.4014 0.4014 0.4014 ( 2100 PWs) bands (ev): -23.2794 -23.2794 -7.9422 -7.9422 -7.6866 -7.6866 -7.6619 -7.6619 -6.2225 -6.2225 -5.2218 -5.2218 -5.1116 -5.1116 3.1618 3.1618 4.2834 4.2834 4.2860 4.2860 4.9324 4.9324 5.0981 5.0981 5.1392 5.1392 8.7133 8.7133 8.7271 8.7271 8.8809 8.8809 9.8081 9.8081 9.8442 9.8442 9.8943 9.8943 12.9796 12.9796 12.9819 12.9819 16.7366 16.7366 k = 0.4085 0.4085 0.4085 ( 2103 PWs) bands (ev): -23.2786 -23.2786 -7.9084 -7.9084 -7.6832 -7.6832 -7.6601 -7.6601 -6.2401 -6.2401 -5.2331 -5.2331 -5.1353 -5.1353 3.1258 3.1258 4.2693 4.2693 4.2715 4.2715 4.9385 4.9385 5.0861 5.0861 5.1273 5.1273 8.7477 8.7477 8.7615 8.7615 8.8967 8.8967 9.8266 9.8266 9.8579 9.8579 9.9087 9.9087 13.0256 13.0256 13.0277 13.0277 16.6948 16.6948 k = 0.4155 0.4155 0.4155 ( 2115 PWs) bands (ev): -23.2778 -23.2778 -7.8757 -7.8757 -7.6799 -7.6799 -7.6583 -7.6583 -6.2575 -6.2575 -5.2439 -5.2439 -5.1582 -5.1582 3.0917 3.0917 4.2561 4.2561 4.2579 4.2579 4.9451 4.9451 5.0756 5.0756 5.1163 5.1163 8.7806 8.7806 8.7944 8.7944 8.9116 8.9116 9.8438 9.8438 9.8706 9.8706 9.9222 9.9222 13.0690 13.0690 13.0709 13.0709 16.6543 16.6543 k = 0.4225 0.4225 0.4225 ( 2116 PWs) bands (ev): -23.2771 -23.2771 -7.8442 -7.8442 -7.6766 -7.6766 -7.6565 -7.6565 -6.2745 -6.2745 -5.2540 -5.2540 -5.1802 -5.1802 3.0598 3.0598 4.2439 4.2439 4.2454 4.2454 4.9518 4.9518 5.0667 5.0667 5.1064 5.1064 8.8118 8.8118 8.8256 8.8256 8.9254 8.9254 9.8598 9.8598 9.8824 9.8824 9.9347 9.9347 13.1097 13.1097 13.1114 13.1114 16.6153 16.6153 k = 0.4296 0.4296 0.4296 ( 2110 PWs) bands (ev): -23.2764 -23.2764 -7.8141 -7.8141 -7.6734 -7.6734 -7.6548 -7.6548 -6.2909 -6.2909 -5.2635 -5.2635 -5.2011 -5.2011 3.0302 3.0302 4.2327 4.2327 4.2339 4.2339 4.9581 4.9581 5.0596 5.0596 5.0975 5.0975 8.8411 8.8411 8.8549 8.8549 8.9382 8.9382 9.8746 9.8746 9.8932 9.8932 9.9463 9.9463 13.1477 13.1477 13.1491 13.1491 16.5783 16.5783 k = 0.4366 0.4366 0.4366 ( 2104 PWs) bands (ev): -23.2758 -23.2758 -7.7857 -7.7857 -7.6703 -7.6703 -7.6531 -7.6531 -6.3066 -6.3066 -5.2722 -5.2722 -5.2206 -5.2206 3.0030 3.0030 4.2225 4.2225 4.2235 4.2235 4.9636 4.9636 5.0542 5.0542 5.0895 5.0895 8.8681 8.8681 8.8821 8.8821 8.9499 8.9499 9.8881 9.8881 9.9031 9.9031 9.9570 9.9570 13.1826 13.1826 13.1837 13.1837 16.5435 16.5435 k = 0.4437 0.4437 0.4437 ( 2116 PWs) bands (ev): -23.2752 -23.2752 -7.7593 -7.7593 -7.6674 -7.6674 -7.6516 -7.6516 -6.3215 -6.3215 -5.2803 -5.2803 -5.2387 -5.2387 2.9784 2.9784 4.2133 4.2133 4.2140 4.2140 4.9680 4.9680 5.0506 5.0506 5.0824 5.0824 8.8929 8.8929 8.9070 8.9070 8.9606 8.9606 9.9000 9.9000 9.9118 9.9118 9.9665 9.9665 13.2143 13.2143 13.2152 13.2152 16.5114 16.5114 k = 0.4507 0.4507 0.4507 ( 2116 PWs) bands (ev): -23.2747 -23.2747 -7.7352 -7.7352 -7.6647 -7.6647 -7.6501 -7.6501 -6.3352 -6.3352 -5.2874 -5.2874 -5.2550 -5.2550 2.9564 2.9564 4.2051 4.2051 4.2057 4.2057 4.9710 4.9710 5.0490 5.0490 5.0762 5.0762 8.9150 8.9150 8.9294 8.9294 8.9701 8.9701 9.9107 9.9107 9.9197 9.9197 9.9751 9.9751 13.2427 13.2427 13.2435 13.2435 16.4821 16.4821 k = 0.4577 0.4577 0.4577 ( 2116 PWs) bands (ev): -23.2743 -23.2743 -7.7136 -7.7136 -7.6621 -7.6621 -7.6488 -7.6488 -6.3476 -6.3476 -5.2937 -5.2937 -5.2696 -5.2696 2.9372 2.9372 4.1980 4.1980 4.1984 4.1984 4.9727 4.9727 5.0489 5.0489 5.0708 5.0708 8.9344 8.9344 8.9492 8.9492 8.9786 8.9786 9.9199 9.9199 9.9265 9.9265 9.9826 9.9826 13.2677 13.2677 13.2683 13.2683 16.4559 16.4559 k = 0.4648 0.4648 0.4648 ( 2116 PWs) bands (ev): -23.2740 -23.2740 -7.6951 -7.6951 -7.6597 -7.6597 -7.6477 -7.6477 -6.3586 -6.3586 -5.2991 -5.2991 -5.2821 -5.2821 2.9208 2.9208 4.1920 4.1920 4.1923 4.1923 4.9734 4.9734 5.0499 5.0499 5.0663 5.0663 8.9509 8.9509 8.9662 8.9662 8.9861 8.9861 9.9277 9.9277 9.9323 9.9323 9.9890 9.9890 13.2891 13.2891 13.2895 13.2895 16.4331 16.4332 k = 0.4718 0.4718 0.4718 ( 2128 PWs) bands (ev): -23.2737 -23.2737 -7.6799 -7.6799 -7.6573 -7.6573 -7.6467 -7.6467 -6.3678 -6.3678 -5.3036 -5.3036 -5.2926 -5.2926 2.9073 2.9073 4.1870 4.1870 4.1872 4.1872 4.9734 4.9734 5.0515 5.0515 5.0626 5.0626 8.9642 8.9642 8.9803 8.9803 8.9925 8.9925 9.9341 9.9341 9.9370 9.9370 9.9943 9.9943 13.3067 13.3067 13.3070 13.3070 16.4139 16.4141 k = 0.4789 0.4789 0.4789 ( 2140 PWs) bands (ev): -23.2735 -23.2735 -7.6689 -7.6689 -7.6542 -7.6542 -7.6460 -7.6460 -6.3753 -6.3753 -5.3071 -5.3071 -5.3009 -5.3009 2.8968 2.8968 4.1831 4.1831 4.1832 4.1832 4.9730 4.9730 5.0533 5.0533 5.0598 5.0598 8.9743 8.9743 8.9914 8.9914 8.9979 8.9979 9.9390 9.9390 9.9406 9.9406 9.9984 9.9984 13.3205 13.3205 13.3207 13.3207 16.3990 16.3997 k = 0.4859 0.4859 0.4859 ( 2149 PWs) bands (ev): -23.2733 -23.2733 -7.6628 -7.6628 -7.6501 -7.6501 -7.6455 -7.6455 -6.3807 -6.3807 -5.3096 -5.3096 -5.3068 -5.3068 2.8892 2.8892 4.1803 4.1803 4.1803 4.1803 4.9725 4.9725 5.0548 5.0548 5.0578 5.0578 8.9813 8.9813 8.9993 8.9993 9.0021 9.0021 9.9426 9.9426 9.9432 9.9432 10.0013 10.0013 13.3305 13.3305 13.3305 13.3305 16.3874 16.3886 k = 0.4930 0.4930 0.4930 ( 2176 PWs) bands (ev): -23.2732 -23.2732 -7.6604 -7.6604 -7.6464 -7.6464 -7.6451 -7.6451 -6.3840 -6.3840 -5.3112 -5.3112 -5.3105 -5.3105 2.8847 2.8847 4.1785 4.1785 4.1785 4.1785 4.9721 4.9721 5.0558 5.0558 5.0565 5.0565 8.9852 8.9852 9.0041 9.0041 9.0048 9.0048 9.9445 9.9445 9.9447 9.9447 10.0030 10.0030 13.3364 13.3364 13.3364 13.3364 16.3806 16.3809 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -23.2732 -23.2732 -7.6597 -7.6597 -7.6450 -7.6450 -7.6450 -7.6450 -6.3851 -6.3851 -5.3117 -5.3117 -5.3117 -5.3117 2.8831 2.8831 4.1780 4.1780 4.1780 4.1780 4.9720 4.9720 5.0561 5.0561 5.0561 5.0561 8.9865 8.9865 9.0057 9.0057 9.0057 9.0057 9.9452 9.9452 9.9452 9.9452 10.0036 10.0036 13.3384 13.3384 13.3384 13.3384 16.3781 16.3781 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -23.2732 -23.2732 -7.6597 -7.6597 -7.6450 -7.6450 -7.6450 -7.6450 -6.3851 -6.3851 -5.3117 -5.3117 -5.3117 -5.3117 2.8831 2.8831 4.1780 4.1780 4.1780 4.1780 4.9720 4.9720 5.0561 5.0561 5.0561 5.0561 8.9865 8.9865 9.0057 9.0057 9.0057 9.0057 9.9452 9.9452 9.9452 9.9452 10.0036 10.0036 13.3384 13.3384 13.3384 13.3384 16.3781 16.3785 k = 0.4914 0.5000 0.4914 ( 2176 PWs) bands (ev): -23.2732 -23.2732 -7.6604 -7.6604 -7.6464 -7.6464 -7.6452 -7.6452 -6.3840 -6.3840 -5.3111 -5.3111 -5.3105 -5.3105 2.8847 2.8847 4.1782 4.1782 4.1788 4.1788 4.9721 4.9721 5.0557 5.0557 5.0566 5.0566 8.9852 8.9852 9.0040 9.0040 9.0049 9.0049 9.9445 9.9445 9.9447 9.9447 10.0030 10.0030 13.3354 13.3354 13.3374 13.3374 16.3805 16.3820 k = 0.4828 0.5000 0.4828 ( 2158 PWs) bands (ev): -23.2733 -23.2733 -7.6626 -7.6626 -7.6503 -7.6503 -7.6455 -7.6455 -6.3807 -6.3807 -5.3095 -5.3095 -5.3070 -5.3070 2.8892 2.8892 4.1791 4.1791 4.1814 4.1814 4.9725 4.9725 5.0545 5.0545 5.0581 5.0581 8.9812 8.9812 8.9991 8.9991 9.0024 9.0024 9.9425 9.9425 9.9431 9.9431 10.0013 10.0013 13.3265 13.3265 13.3344 13.3344 16.3874 16.3884 k = 0.4741 0.5000 0.4741 ( 2134 PWs) bands (ev): -23.2735 -23.2735 -7.6673 -7.6673 -7.6561 -7.6561 -7.6457 -7.6457 -6.3753 -6.3753 -5.3067 -5.3067 -5.3013 -5.3013 2.8967 2.8967 4.1805 4.1805 4.1858 4.1858 4.9729 4.9729 5.0527 5.0527 5.0605 5.0605 8.9739 8.9739 8.9909 8.9909 8.9987 8.9987 9.9392 9.9392 9.9406 9.9406 9.9984 9.9984 13.3118 13.3118 13.3295 13.3295 16.3982 16.3992 k = 0.4655 0.5000 0.4655 ( 2126 PWs) bands (ev): -23.2737 -23.2737 -7.6757 -7.6757 -7.6629 -7.6629 -7.6454 -7.6454 -6.3678 -6.3678 -5.3029 -5.3029 -5.2933 -5.2933 2.9072 2.9072 4.1825 4.1825 4.1917 4.1917 4.9729 4.9729 5.0505 5.0505 5.0640 5.0640 8.9630 8.9630 8.9798 8.9798 8.9941 8.9941 9.9343 9.9343 9.9369 9.9369 9.9944 9.9944 13.2912 13.2912 13.3225 13.3225 16.4127 16.4129 k = 0.4569 0.5000 0.4569 ( 2118 PWs) bands (ev): -23.2740 -23.2740 -7.6880 -7.6880 -7.6700 -7.6700 -7.6445 -7.6445 -6.3585 -6.3585 -5.2981 -5.2981 -5.2832 -5.2832 2.9205 2.9205 4.1850 4.1850 4.1994 4.1994 4.9723 4.9723 5.0485 5.0485 5.0687 5.0687 8.9483 8.9483 8.9660 8.9660 8.9887 8.9887 9.9281 9.9281 9.9322 9.9322 9.9892 9.9892 13.2650 13.2650 13.3135 13.3135 16.4313 16.4313 k = 0.4483 0.5000 0.4483 ( 2114 PWs) bands (ev): -23.2743 -23.2743 -7.7037 -7.7037 -7.6780 -7.6780 -7.6431 -7.6431 -6.3474 -6.3474 -5.2922 -5.2922 -5.2711 -5.2711 2.9367 2.9367 4.1883 4.1883 4.2086 4.2086 4.9705 4.9705 5.0472 5.0472 5.0745 5.0745 8.9298 8.9298 8.9497 8.9497 8.9823 8.9823 9.9206 9.9206 9.9263 9.9263 9.9830 9.9830 13.2333 13.2333 13.3027 13.3027 16.4536 16.4536 k = 0.4397 0.5000 0.4397 ( 2114 PWs) bands (ev): -23.2747 -23.2747 -7.7221 -7.7221 -7.6868 -7.6868 -7.6414 -7.6414 -6.3349 -6.3349 -5.2853 -5.2853 -5.2571 -5.2571 2.9555 2.9555 4.1921 4.1921 4.2195 4.2195 4.9669 4.9669 5.0471 5.0471 5.0816 5.0816 8.9076 8.9076 8.9310 8.9310 8.9750 8.9750 9.9117 9.9117 9.9195 9.9195 9.9757 9.9757 13.1964 13.1964 13.2898 13.2898 16.4794 16.4794 k = 0.4310 0.5000 0.4310 ( 2114 PWs) bands (ev): -23.2752 -23.2752 -7.7430 -7.7430 -7.6965 -7.6965 -7.6392 -7.6392 -6.3210 -6.3210 -5.2774 -5.2774 -5.2413 -5.2413 2.9768 2.9768 4.1968 4.1968 4.2320 4.2320 4.9613 4.9613 5.0485 5.0485 5.0901 5.0901 8.8821 8.8821 8.9102 8.9102 8.9666 8.9666 9.9016 9.9016 9.9116 9.9116 9.9677 9.9677 13.1545 13.1545 13.2751 13.2751 16.5086 16.5086 k = 0.4224 0.5000 0.4224 ( 2102 PWs) bands (ev): -23.2757 -23.2757 -7.7662 -7.7662 -7.7069 -7.7069 -7.6367 -7.6367 -6.3060 -6.3060 -5.2685 -5.2685 -5.2240 -5.2240 3.0005 3.0005 4.2022 4.2022 4.2461 4.2461 4.9537 4.9537 5.0517 5.0517 5.1003 5.1003 8.8533 8.8533 8.8872 8.8872 8.9570 8.9570 9.8903 9.8903 9.9028 9.9028 9.9589 9.9589 13.1079 13.1079 13.2585 13.2585 16.5413 16.5413 k = 0.4138 0.5000 0.4138 ( 2110 PWs) bands (ev): -23.2763 -23.2763 -7.7914 -7.7914 -7.7180 -7.7180 -7.6339 -7.6339 -6.2901 -6.2901 -5.2588 -5.2588 -5.2052 -5.2052 3.0265 3.0265 4.2085 4.2085 4.2618 4.2618 4.9443 4.9443 5.0564 5.0564 5.1120 5.1120 8.8216 8.8216 8.8622 8.8622 8.9461 8.9461 9.8777 9.8777 9.8929 9.8929 9.9494 9.9494 13.0568 13.0568 13.2400 13.2400 16.5772 16.5772 k = 0.4052 0.5000 0.4052 ( 2110 PWs) bands (ev): -23.2770 -23.2770 -7.8184 -7.8184 -7.7295 -7.7295 -7.6307 -7.6307 -6.2734 -6.2734 -5.2482 -5.2482 -5.1851 -5.1851 3.0544 3.0544 4.2157 4.2157 4.2790 4.2790 4.9335 4.9335 5.0624 5.0624 5.1256 5.1256 8.7873 8.7873 8.8354 8.8354 8.9339 8.9339 9.8640 9.8640 9.8820 9.8820 9.9394 9.9394 13.0015 13.0015 13.2197 13.2197 16.6162 16.6162 k = 0.3966 0.5000 0.3966 ( 2112 PWs) bands (ev): -23.2777 -23.2777 -7.8469 -7.8469 -7.7413 -7.7413 -7.6273 -7.6273 -6.2562 -6.2562 -5.2368 -5.2368 -5.1640 -5.1640 3.0842 3.0842 4.2240 4.2240 4.2977 4.2977 4.9217 4.9217 5.0694 5.0694 5.1412 5.1412 8.7504 8.7504 8.8067 8.8067 8.9202 8.9202 9.8491 9.8491 9.8702 9.8702 9.9290 9.9290 12.9422 12.9422 13.1976 13.1976 16.6584 16.6584 k = 0.3879 0.5000 0.3879 ( 2116 PWs) bands (ev): -23.2785 -23.2785 -7.8770 -7.8770 -7.7532 -7.7532 -7.6236 -7.6236 -6.2386 -6.2386 -5.2247 -5.2247 -5.1419 -5.1419 3.1154 3.1154 4.2334 4.2334 4.3179 4.3179 4.9091 4.9091 5.0774 5.0774 5.1587 5.1587 8.7114 8.7114 8.7765 8.7765 8.9050 8.9050 9.8331 9.8331 9.8576 9.8576 9.9185 9.9185 12.8792 12.8792 13.1738 13.1738 16.7033 16.7033 k = 0.3793 0.5000 0.3793 ( 2112 PWs) bands (ev): -23.2793 -23.2793 -7.9082 -7.9082 -7.7652 -7.7652 -7.6197 -7.6197 -6.2207 -6.2207 -5.2119 -5.2119 -5.1192 -5.1192 3.1480 3.1480 4.2441 4.2441 4.3395 4.3395 4.8962 4.8962 5.0863 5.0863 5.1783 5.1783 8.6703 8.6703 8.7447 8.7447 8.8882 8.8882 9.8158 9.8158 9.8443 9.8443 9.9079 9.9079 12.8127 12.8127 13.1483 13.1483 16.7511 16.7511 k = 0.3707 0.5000 0.3707 ( 2102 PWs) bands (ev): -23.2802 -23.2802 -7.9406 -7.9406 -7.7770 -7.7770 -7.6155 -7.6155 -6.2027 -6.2027 -5.1984 -5.1984 -5.0958 -5.0958 3.1816 3.1816 4.2561 4.2561 4.3626 4.3626 4.8833 4.8833 5.0959 5.0959 5.2000 5.2000 8.6275 8.6275 8.7116 8.7116 8.8698 8.8698 9.7973 9.7973 9.8304 9.8304 9.8974 9.8974 12.7430 12.7430 13.1211 13.1211 16.8014 16.8014 k = 0.3621 0.5000 0.3621 ( 2094 PWs) bands (ev): -23.2811 -23.2811 -7.9739 -7.9739 -7.7885 -7.7885 -7.6110 -7.6110 -6.1847 -6.1847 -5.1844 -5.1844 -5.0722 -5.0722 3.2160 3.2160 4.2696 4.2696 4.3869 4.3869 4.8705 4.8705 5.1064 5.1064 5.2240 5.2240 8.5832 8.5832 8.6771 8.6771 8.8496 8.8496 9.7775 9.7775 9.8161 9.8161 9.8871 9.8871 12.6702 12.6702 13.0922 13.0922 16.8540 16.8540 k = 0.3534 0.5000 0.3534 ( 2102 PWs) bands (ev): -23.2820 -23.2820 -8.0080 -8.0080 -7.7997 -7.7997 -7.6063 -7.6063 -6.1668 -6.1668 -5.1699 -5.1699 -5.0484 -5.0484 3.2507 3.2507 4.2846 4.2846 4.4125 4.4125 4.8582 4.8582 5.1176 5.1176 5.2503 5.2503 8.5377 8.5377 8.6414 8.6414 8.8276 8.8276 9.7563 9.7563 9.8016 9.8016 9.8769 9.8769 12.5946 12.5946 13.0616 13.0616 16.9088 16.9088 k = 0.3448 0.5000 0.3448 ( 2102 PWs) bands (ev): -23.2830 -23.2830 -8.0427 -8.0427 -7.8104 -7.8104 -7.6014 -7.6014 -6.1492 -6.1492 -5.1550 -5.1550 -5.0246 -5.0246 3.2855 3.2855 4.3013 4.3013 4.4393 4.4393 4.8468 4.8468 5.1296 5.1296 5.2791 5.2791 8.4911 8.4911 8.6046 8.6046 8.8037 8.8037 9.7337 9.7337 9.7870 9.7870 9.8672 9.8672 12.5163 12.5163 13.0295 13.0295 16.9657 16.9657 k = 0.3362 0.5000 0.3362 ( 2102 PWs) bands (ev): -23.2841 -23.2841 -8.0780 -8.0780 -7.8204 -7.8204 -7.5964 -7.5964 -6.1318 -6.1318 -5.1398 -5.1398 -5.0009 -5.0009 3.3201 3.3201 4.3198 4.3198 4.4673 4.4673 4.8363 4.8363 5.1423 5.1423 5.3103 5.3103 8.4438 8.4438 8.5666 8.5666 8.7780 8.7780 9.7097 9.7097 9.7726 9.7726 9.8579 9.8579 12.4356 12.4356 12.9959 12.9959 17.0243 17.0243 k = 0.3276 0.5000 0.3276 ( 2104 PWs) bands (ev): -23.2852 -23.2852 -8.1136 -8.1136 -7.8298 -7.8298 -7.5911 -7.5911 -6.1147 -6.1147 -5.1243 -5.1243 -4.9776 -4.9776 3.3543 3.3543 4.3400 4.3400 4.4963 4.4963 4.8272 4.8272 5.1559 5.1559 5.3442 5.3442 8.3960 8.3960 8.5276 8.5276 8.7502 8.7502 9.6843 9.6843 9.7585 9.7585 9.8490 9.8490 12.3526 12.3526 12.9607 12.9607 17.0844 17.0844 k = 0.3190 0.5000 0.3190 ( 2112 PWs) bands (ev): -23.2863 -23.2863 -8.1495 -8.1495 -7.8384 -7.8384 -7.5856 -7.5856 -6.0981 -6.0981 -5.1087 -5.1087 -4.9547 -4.9547 3.3876 3.3876 4.3621 4.3621 4.5263 4.5263 4.8195 4.8195 5.1702 5.1702 5.3808 5.3808 8.3479 8.3479 8.4876 8.4876 8.7205 8.7205 9.6574 9.6574 9.7448 9.7448 9.8406 9.8406 12.2675 12.2675 12.9241 12.9241 17.1458 17.1458 k = 0.3103 0.5000 0.3103 ( 2104 PWs) bands (ev): -23.2874 -23.2874 -8.1856 -8.1856 -7.8461 -7.8461 -7.5800 -7.5800 -6.0820 -6.0820 -5.0929 -5.0929 -4.9324 -4.9324 3.4199 3.4199 4.3860 4.3860 4.5572 4.5572 4.8137 4.8137 5.1855 5.1855 5.4202 5.4202 8.2999 8.2999 8.4466 8.4466 8.6888 8.6888 9.6293 9.6293 9.7318 9.7318 9.8329 9.8329 12.1806 12.1806 12.8860 12.8860 17.2080 17.2080 k = 0.3017 0.5000 0.3017 ( 2104 PWs) bands (ev): -23.2886 -23.2886 -8.2217 -8.2217 -7.8530 -7.8530 -7.5743 -7.5743 -6.0663 -6.0663 -5.0772 -5.0772 -4.9109 -4.9109 3.4510 3.4510 4.4118 4.4118 4.5889 4.5889 4.8098 4.8098 5.2016 5.2016 5.4626 5.4626 8.2522 8.2522 8.4046 8.4046 8.6550 8.6550 9.5997 9.5997 9.7195 9.7195 9.8257 9.8257 12.0918 12.0918 12.8465 12.8465 17.2579 17.2579 k = 0.2931 0.5000 0.2931 ( 2104 PWs) bands (ev): -23.2898 -23.2898 -8.2578 -8.2578 -7.8589 -7.8589 -7.5684 -7.5684 -6.0512 -6.0512 -5.0615 -5.0615 -4.8901 -4.8901 3.4807 3.4807 4.4392 4.4392 4.6213 4.6213 4.8081 4.8081 5.2186 5.2186 5.5079 5.5079 8.2051 8.2051 8.3617 8.3617 8.6192 8.6192 9.5689 9.5689 9.7079 9.7079 9.8192 9.8192 12.0015 12.0015 12.8056 12.8056 17.2887 17.2887 k = 0.2845 0.5000 0.2845 ( 2104 PWs) bands (ev): -23.2910 -23.2910 -8.2937 -8.2937 -7.8639 -7.8639 -7.5624 -7.5624 -6.0367 -6.0367 -5.0460 -5.0460 -4.8702 -4.8702 3.5088 3.5088 4.4683 4.4683 4.6543 4.6543 4.8088 4.8088 5.2366 5.2366 5.5564 5.5564 8.1587 8.1587 8.3178 8.3178 8.5815 8.5815 9.5368 9.5368 9.6973 9.6973 9.8132 9.8132 11.9097 11.9097 12.7634 12.7634 17.3147 17.3147 k = 0.2759 0.5000 0.2759 ( 2100 PWs) bands (ev): -23.2923 -23.2923 -8.3294 -8.3294 -7.8678 -7.8678 -7.5563 -7.5563 -6.0228 -6.0228 -5.0308 -5.0308 -4.8513 -4.8513 3.5353 3.5353 4.4988 4.4988 4.6878 4.6878 4.8120 4.8120 5.2555 5.2555 5.6081 5.6081 8.1134 8.1134 8.2729 8.2729 8.5418 8.5418 9.5034 9.5034 9.6878 9.6878 9.8080 9.8080 11.8166 11.8166 12.7200 12.7200 17.3364 17.3364 k = 0.2672 0.5000 0.2672 ( 2100 PWs) bands (ev): -23.2935 -23.2935 -8.3647 -8.3647 -7.8707 -7.8707 -7.5501 -7.5501 -6.0095 -6.0095 -5.0160 -5.0160 -4.8334 -4.8334 3.5601 3.5601 4.5306 4.5306 4.7217 4.7217 4.8180 4.8180 5.2753 5.2753 5.6629 5.6629 8.0694 8.0694 8.2271 8.2271 8.5001 8.5001 9.4688 9.4688 9.6792 9.6792 9.8033 9.8033 11.7225 11.7225 12.6752 12.6752 17.3539 17.3539 k = 0.2586 0.5000 0.2586 ( 2104 PWs) bands (ev): -23.2948 -23.2948 -8.3996 -8.3996 -7.8725 -7.8725 -7.5439 -7.5439 -5.9969 -5.9969 -5.0016 -5.0016 -4.8165 -4.8165 3.5833 3.5833 4.5636 4.5636 4.7556 4.7556 4.8269 4.8269 5.2962 5.2962 5.7209 5.7209 8.0270 8.0270 8.1803 8.1803 8.4567 8.4567 9.4331 9.4331 9.6718 9.6718 9.7993 9.7993 11.6272 11.6272 12.6294 12.6294 17.3673 17.3673 k = 0.2500 0.5000 0.2500 ( 2104 PWs) bands (ev): -23.2961 -23.2961 -8.4341 -8.4341 -7.8733 -7.8733 -7.5376 -7.5376 -5.9851 -5.9851 -4.9879 -4.9879 -4.8006 -4.8006 3.6048 3.6048 4.5973 4.5973 4.7896 4.7896 4.8388 4.8388 5.3180 5.3180 5.7821 5.7821 7.9865 7.9865 8.1325 8.1325 8.4114 8.4114 9.3962 9.3962 9.6656 9.6656 9.7959 9.7959 11.5311 11.5311 12.5824 12.5824 17.3769 17.3769 k = 0.2414 0.5000 0.2414 ( 2104 PWs) bands (ev): -23.2973 -23.2973 -8.4680 -8.4680 -7.8730 -7.8730 -7.5313 -7.5313 -5.9739 -5.9739 -4.9748 -4.9748 -4.7857 -4.7857 3.6249 3.6249 4.6317 4.6317 4.8233 4.8233 4.8540 4.8540 5.3409 5.3409 5.8464 5.8464 7.9480 7.9480 8.0838 8.0838 8.3645 8.3645 9.3583 9.3583 9.6606 9.6606 9.7931 9.7931 11.4343 11.4343 12.5344 12.5344 17.3828 17.3828 k = 0.2328 0.5000 0.2328 ( 2108 PWs) bands (ev): -23.2986 -23.2986 -8.5013 -8.5013 -7.8717 -7.8717 -7.5250 -7.5250 -5.9635 -5.9635 -4.9624 -4.9624 -4.7717 -4.7717 3.6435 3.6435 4.6666 4.6666 4.8561 4.8561 4.8731 4.8731 5.3648 5.3648 5.9137 5.9137 7.9119 7.9119 8.0341 8.0341 8.3160 8.3160 9.3192 9.3192 9.6568 9.6568 9.7909 9.7909 11.3369 11.3369 12.4854 12.4854 17.3852 17.3852 k = 0.2241 0.5000 0.2241 ( 2106 PWs) bands (ev): -23.2999 -23.2999 -8.5338 -8.5338 -7.8694 -7.8694 -7.5188 -7.5188 -5.9538 -5.9538 -4.9510 -4.9510 -4.7586 -4.7586 3.6607 3.6607 4.7017 4.7017 4.8862 4.8862 4.8976 4.8976 5.3898 5.3898 5.9839 5.9839 7.8784 7.8784 7.9835 7.9835 8.2660 8.2660 9.2793 9.2793 9.6543 9.6543 9.7892 9.7892 11.2390 11.2390 12.4356 12.4356 17.3841 17.3841 k = 0.2155 0.5000 0.2155 ( 2106 PWs) bands (ev): -23.3012 -23.3012 -8.5656 -8.5656 -7.8661 -7.8661 -7.5125 -7.5125 -5.9449 -5.9449 -4.9405 -4.9405 -4.7462 -4.7462 3.6767 3.6767 4.7368 4.7368 4.9135 4.9135 4.9277 4.9277 5.4157 5.4157 6.0569 6.0569 7.8476 7.8476 7.9320 7.9320 8.2145 8.2145 9.2385 9.2385 9.6531 9.6531 9.7880 9.7880 11.1408 11.1408 12.3849 12.3849 17.3796 17.3796 k = 0.2069 0.5000 0.2069 ( 2106 PWs) bands (ev): -23.3024 -23.3024 -8.5966 -8.5966 -7.8619 -7.8619 -7.5063 -7.5063 -5.9368 -5.9368 -4.9311 -4.9311 -4.7346 -4.7346 3.6915 3.6915 4.7719 4.7719 4.9418 4.9418 4.9591 4.9591 5.4428 5.4428 6.1323 6.1323 7.8196 7.8196 7.8798 7.8798 8.1618 8.1618 9.1968 9.1968 9.6530 9.6530 9.7873 9.7873 11.0425 11.0425 12.3336 12.3336 17.3704 17.3704 k = 0.1983 0.5000 0.1983 ( 2106 PWs) bands (ev): -23.3036 -23.3036 -8.6268 -8.6268 -7.8567 -7.8567 -7.5002 -7.5002 -5.9295 -5.9295 -4.9228 -4.9228 -4.7236 -4.7236 3.7052 3.7052 4.8067 4.8067 4.9727 4.9727 4.9904 4.9904 5.4709 5.4709 6.2101 6.2101 7.7939 7.7939 7.8276 7.8276 8.1080 8.1080 9.1542 9.1542 9.6541 9.6541 9.7871 9.7871 10.9441 10.9441 12.2816 12.2816 17.3497 17.3497 k = 0.1897 0.5000 0.1897 ( 2098 PWs) bands (ev): -23.3049 -23.3049 -8.6560 -8.6560 -7.8507 -7.8507 -7.4941 -7.4941 -5.9230 -5.9230 -4.9157 -4.9157 -4.7131 -4.7131 3.7180 3.7180 4.8412 4.8412 5.0062 5.0062 5.0211 5.0211 5.5000 5.5000 6.2901 6.2901 7.7628 7.7628 7.7835 7.7835 8.0531 8.0531 9.1111 9.1111 9.6565 9.6565 9.7872 9.7872 10.8459 10.8459 12.2292 12.2292 17.3067 17.3067 k = 0.1810 0.5000 0.1810 ( 2102 PWs) bands (ev): -23.3061 -23.3061 -8.6842 -8.6842 -7.8439 -7.8439 -7.4882 -7.4882 -5.9173 -5.9173 -4.9098 -4.9098 -4.7030 -4.7030 3.7298 3.7298 4.8752 4.8752 5.0413 5.0413 5.0522 5.0522 5.5301 5.5301 6.3717 6.3717 7.7122 7.7122 7.7615 7.7615 7.9973 7.9973 9.0672 9.0672 9.6598 9.6598 9.7877 9.7877 10.7479 10.7479 12.1765 12.1765 17.2562 17.2562 k = 0.1724 0.5000 0.1724 ( 2102 PWs) bands (ev): -23.3072 -23.3072 -8.7114 -8.7114 -7.8364 -7.8364 -7.4824 -7.4824 -5.9125 -5.9125 -4.9052 -4.9052 -4.6934 -4.6934 3.7409 3.7409 4.9086 4.9086 5.0734 5.0734 5.0878 5.0878 5.5613 5.5613 6.4550 6.4550 7.6566 7.6566 7.7474 7.7474 7.9407 7.9407 9.0226 9.0226 9.6642 9.6642 9.7885 9.7885 10.6503 10.6503 12.1236 12.1236 17.2059 17.2059 k = 0.1638 0.5000 0.1638 ( 2106 PWs) bands (ev): -23.3084 -23.3084 -8.7375 -8.7375 -7.8282 -7.8282 -7.4767 -7.4767 -5.9085 -5.9085 -4.9017 -4.9017 -4.6840 -4.6840 3.7512 3.7512 4.9413 4.9413 5.1010 5.1010 5.1294 5.1294 5.5934 5.5934 6.5395 6.5395 7.5995 7.5995 7.7379 7.7379 7.8836 7.8836 8.9775 8.9775 9.6694 9.6694 9.7896 9.7896 10.5533 10.5533 12.0706 12.0706 17.1572 17.1572 k = 0.1552 0.5000 0.1552 ( 2096 PWs) bands (ev): -23.3095 -23.3095 -8.7626 -8.7626 -7.8195 -7.8195 -7.4712 -7.4712 -5.9052 -5.9052 -4.8993 -4.8993 -4.6750 -4.6750 3.7608 3.7608 4.9733 4.9733 5.1262 5.1262 5.1747 5.1747 5.6265 5.6265 6.6250 6.6250 7.5414 7.5414 7.7327 7.7327 7.8260 7.8260 8.9319 8.9319 9.6755 9.6755 9.7910 9.7910 10.4572 10.4572 12.0178 12.0178 17.1105 17.1105 k = 0.1466 0.5000 0.1466 ( 2096 PWs) bands (ev): -23.3105 -23.3105 -8.7865 -8.7865 -7.8103 -7.8103 -7.4659 -7.4659 -5.9027 -5.9027 -4.8979 -4.8979 -4.6662 -4.6662 3.7697 3.7697 5.0044 5.0044 5.1495 5.1495 5.2229 5.2229 5.6605 5.6605 6.7111 6.7111 7.4823 7.4823 7.7316 7.7316 7.7681 7.7681 8.8859 8.8859 9.6823 9.6823 9.7926 9.7926 10.3621 10.3621 11.9653 11.9653 17.0659 17.0659 k = 0.1379 0.5000 0.1379 ( 2096 PWs) bands (ev): -23.3116 -23.3116 -8.8092 -8.8092 -7.8007 -7.8007 -7.4608 -7.4608 -5.9010 -5.9010 -4.8975 -4.8975 -4.6577 -4.6577 3.7780 3.7780 5.0346 5.0346 5.1709 5.1709 5.2736 5.2736 5.6953 5.6953 6.7976 6.7976 7.4223 7.4223 7.7101 7.7101 7.7348 7.7348 8.8395 8.8395 9.6897 9.6897 9.7943 9.7943 10.2682 10.2682 11.9134 11.9134 17.0237 17.0237 k = 0.1293 0.5000 0.1293 ( 2100 PWs) bands (ev): -23.3126 -23.3126 -8.8307 -8.8307 -7.7909 -7.7909 -7.4559 -7.4559 -5.9000 -5.9000 -4.8979 -4.8979 -4.6495 -4.6495 3.7857 3.7857 5.0637 5.0637 5.1905 5.1905 5.3268 5.3268 5.7308 5.7308 6.8841 6.8841 7.3615 7.3615 7.6522 7.6522 7.7419 7.7419 8.7927 8.7927 9.6975 9.6975 9.7960 9.7960 10.1757 10.1757 11.8622 11.8622 16.9838 16.9838 k = 0.1207 0.5000 0.1207 ( 2092 PWs) bands (ev): -23.3135 -23.3135 -8.8509 -8.8509 -7.7808 -7.7808 -7.4512 -7.4512 -5.8996 -5.8996 -4.8989 -4.8989 -4.6417 -4.6417 3.7929 3.7929 5.0917 5.0917 5.2083 5.2083 5.3821 5.3821 5.7670 5.7670 6.9704 6.9704 7.2999 7.2999 7.5946 7.5946 7.7530 7.7530 8.7457 8.7457 9.7056 9.7056 9.7976 9.7976 10.0853 10.0853 11.8121 11.8121 16.9463 16.9463 k = 0.1121 0.5000 0.1121 ( 2088 PWs) bands (ev): -23.3144 -23.3144 -8.8699 -8.8699 -7.7708 -7.7708 -7.4468 -7.4468 -5.8999 -5.8999 -4.9006 -4.9006 -4.6342 -4.6342 3.7996 3.7996 5.1184 5.1184 5.2244 5.2244 5.4395 5.4395 5.8037 5.8037 7.0562 7.0562 7.2375 7.2375 7.5376 7.5376 7.7679 7.7679 8.6983 8.6983 9.7138 9.7138 9.7987 9.7987 9.9975 9.9975 11.7634 11.7634 16.9112 16.9112 k = 0.1034 0.5000 0.1034 ( 2088 PWs) bands (ev): -23.3152 -23.3152 -8.8876 -8.8876 -7.7608 -7.7608 -7.4427 -7.4427 -5.9006 -5.9006 -4.9026 -4.9026 -4.6270 -4.6270 3.8057 3.8057 5.1437 5.1437 5.2386 5.2386 5.4986 5.4986 5.8407 5.8407 7.1410 7.1410 7.1746 7.1746 7.4813 7.4813 7.7862 7.7862 8.6507 8.6507 9.7218 9.7218 9.7976 9.7976 9.9144 9.9144 11.7162 11.7162 16.8786 16.8786 k = 0.0948 0.5000 0.0948 ( 2088 PWs) bands (ev): -23.3160 -23.3160 -8.9039 -8.9039 -7.7510 -7.7510 -7.4388 -7.4388 -5.9018 -5.9018 -4.9050 -4.9050 -4.6204 -4.6204 3.8113 3.8113 5.1676 5.1676 5.2513 5.2513 5.5592 5.5592 5.8780 5.8780 7.1108 7.1108 7.2251 7.2251 7.4261 7.4261 7.8077 7.8077 8.6027 8.6027 9.7289 9.7289 9.7841 9.7841 9.8469 9.8469 11.6710 11.6710 16.8486 16.8486 k = 0.0862 0.5000 0.0862 ( 2088 PWs) bands (ev): -23.3167 -23.3167 -8.9189 -8.9189 -7.7415 -7.7415 -7.4352 -7.4352 -5.9034 -5.9034 -4.9075 -4.9075 -4.6141 -4.6141 3.8164 3.8164 5.1898 5.1898 5.2624 5.2624 5.6212 5.6212 5.9151 5.9151 7.0466 7.0466 7.3072 7.3072 7.3726 7.3726 7.8320 7.8320 8.5543 8.5543 9.7209 9.7209 9.7442 9.7442 9.8240 9.8240 11.6280 11.6280 16.8211 16.8211 k = 0.0776 0.5000 0.0776 ( 2092 PWs) bands (ev): -23.3173 -23.3173 -8.9325 -8.9325 -7.7324 -7.7324 -7.4319 -7.4319 -5.9052 -5.9052 -4.9101 -4.9101 -4.6084 -4.6084 3.8211 3.8211 5.2103 5.2103 5.2720 5.2720 5.6842 5.6842 5.9518 5.9518 6.9821 6.9821 7.3195 7.3195 7.3891 7.3891 7.8584 7.8584 8.5055 8.5055 9.6530 9.6530 9.7466 9.7466 9.8217 9.8217 11.5877 11.5877 16.7961 16.7961 k = 0.0690 0.5000 0.0690 ( 2084 PWs) bands (ev): -23.3179 -23.3179 -8.9448 -8.9448 -7.7240 -7.7240 -7.4289 -7.4289 -5.9072 -5.9072 -4.9127 -4.9127 -4.6032 -4.6032 3.8252 3.8252 5.2290 5.2290 5.2803 5.2803 5.7479 5.7479 5.9878 5.9878 6.9175 6.9175 7.2700 7.2700 7.4679 7.4679 7.8864 7.8864 8.4562 8.4562 9.5815 9.5815 9.7526 9.7526 9.8231 9.8231 11.5504 11.5504 16.7738 16.7738 k = 0.0603 0.5000 0.0603 ( 2084 PWs) bands (ev): -23.3185 -23.3185 -8.9556 -8.9556 -7.7162 -7.7162 -7.4263 -7.4263 -5.9093 -5.9093 -4.9152 -4.9152 -4.5986 -4.5986 3.8288 3.8288 5.2457 5.2457 5.2874 5.2874 5.8118 5.8118 6.0226 6.0226 6.8528 6.8528 7.2230 7.2230 7.5450 7.5450 7.9151 7.9151 8.4064 8.4064 9.5134 9.5134 9.7582 9.7582 9.8254 9.8254 11.5163 11.5163 16.7540 16.7540 k = 0.0517 0.5000 0.0517 ( 2084 PWs) bands (ev): -23.3189 -23.3189 -8.9651 -8.9651 -7.7091 -7.7091 -7.4240 -7.4240 -5.9113 -5.9113 -4.9175 -4.9175 -4.5945 -4.5945 3.8320 3.8320 5.2601 5.2601 5.2935 5.2935 5.8755 5.8755 6.0556 6.0556 6.7885 6.7885 7.1795 7.1795 7.6199 7.6199 7.9437 7.9437 8.3558 8.3558 9.4505 9.4505 9.7632 9.7632 9.8281 9.8281 11.4860 11.4860 16.7368 16.7368 k = 0.0431 0.5000 0.0431 ( 2090 PWs) bands (ev): -23.3193 -23.3193 -8.9731 -8.9731 -7.7030 -7.7030 -7.4220 -7.4220 -5.9133 -5.9133 -4.9195 -4.9195 -4.5910 -4.5910 3.8346 3.8346 5.2723 5.2723 5.2987 5.2987 5.9381 5.9381 6.0863 6.0863 6.7252 6.7252 7.1402 7.1402 7.6924 7.6924 7.9710 7.9710 8.3043 8.3043 9.3940 9.3940 9.7673 9.7673 9.8307 9.8307 11.4596 11.4596 16.7223 16.7223 k = 0.0345 0.5000 0.0345 ( 2092 PWs) bands (ev): -23.3197 -23.3197 -8.9796 -8.9796 -7.6978 -7.6978 -7.4204 -7.4204 -5.9149 -5.9149 -4.9212 -4.9212 -4.5881 -4.5881 3.8368 3.8368 5.2819 5.2819 5.3033 5.3033 5.9983 5.9983 6.1141 6.1141 6.6638 6.6638 7.1060 7.1060 7.7625 7.7625 7.9960 7.9960 8.2519 8.2519 9.3453 9.3453 9.7707 9.7707 9.8332 9.8332 11.4375 11.4375 16.7104 16.7104 k = 0.0259 0.5000 0.0259 ( 2092 PWs) bands (ev): -23.3199 -23.3199 -8.9847 -8.9847 -7.6938 -7.6938 -7.4191 -7.4191 -5.9164 -5.9164 -4.9226 -4.9226 -4.5859 -4.5859 3.8385 3.8385 5.2890 5.2890 5.3073 5.3073 6.0536 6.0536 6.1387 6.1387 6.6062 6.6062 7.0780 7.0780 7.8301 7.8301 8.0172 8.0172 8.1985 8.1985 9.3055 9.3055 9.7732 9.7732 9.8353 9.8353 11.4201 11.4201 16.7011 16.7011 k = 0.0172 0.5000 0.0172 ( 2092 PWs) bands (ev): -23.3201 -23.3201 -8.9884 -8.9884 -7.6908 -7.6908 -7.4182 -7.4182 -5.9174 -5.9174 -4.9236 -4.9236 -4.5843 -4.5843 3.8398 3.8398 5.2936 5.2936 5.3106 5.3106 6.0988 6.0988 6.1609 6.1609 6.5557 6.5557 7.0570 7.0570 7.8948 7.8948 8.0332 8.0332 8.1443 8.1443 9.2760 9.2760 9.7750 9.7750 9.8369 9.8369 11.4074 11.4074 16.6945 16.6945 k = 0.0086 0.5000 0.0086 ( 2088 PWs) bands (ev): -23.3202 -23.3202 -8.9906 -8.9906 -7.6890 -7.6890 -7.4176 -7.4176 -5.9180 -5.9180 -4.9242 -4.9242 -4.5833 -4.5833 3.8405 3.8405 5.2962 5.2962 5.3128 5.3128 6.1269 6.1269 6.1805 6.1805 6.5186 6.5186 7.0439 7.0439 7.9554 7.9554 8.0415 8.0415 8.0919 8.0919 9.2577 9.2577 9.7761 9.7761 9.8379 9.8379 11.3998 11.3998 16.6905 16.6905 k = 0.0000 0.5000-0.0000 ( 2088 PWs) bands (ev): -23.3202 -23.3202 -8.9913 -8.9913 -7.6884 -7.6884 -7.4175 -7.4175 -5.9183 -5.9183 -4.9245 -4.9245 -4.5830 -4.5830 3.8407 3.8407 5.2970 5.2970 5.3135 5.3135 6.1357 6.1357 6.1895 6.1895 6.5044 6.5044 7.0395 7.0395 7.9960 7.9960 8.0341 8.0341 8.0643 8.0643 9.2516 9.2516 9.7765 9.7765 9.8383 9.8383 11.3972 11.3972 16.6892 16.6892 k = 0.5000 0.5000-0.0000 ( 2096 PWs) bands (ev): -23.2953 -23.2953 -8.1070 -8.1070 -8.0123 -8.0123 -8.0082 -8.0082 -5.8019 -5.8019 -4.8007 -4.8007 -4.7243 -4.7243 3.3832 3.3832 4.1592 4.1592 4.1824 4.1824 5.7466 5.7466 5.7636 5.7636 6.1735 6.1735 7.4342 7.4342 7.4601 7.4601 8.9123 8.9123 9.6422 9.6422 9.6577 9.6577 9.7354 9.7354 10.1687 10.1687 13.3331 13.3331 17.3929 17.3929 k = 0.5000 0.5000 0.0122 ( 2096 PWs) bands (ev): -23.2953 -23.2953 -8.1064 -8.1064 -8.0118 -8.0118 -8.0077 -8.0077 -5.8026 -5.8026 -4.8015 -4.8015 -4.7251 -4.7251 3.3830 3.3830 4.1595 4.1595 4.1834 4.1834 5.7447 5.7447 5.7615 5.7615 6.1677 6.1677 7.4375 7.4375 7.4631 7.4631 8.9125 8.9125 9.6426 9.6426 9.6580 9.6580 9.7357 9.7357 10.1755 10.1755 13.3331 13.3331 17.3915 17.3915 k = 0.5000 0.5000 0.0244 ( 2096 PWs) bands (ev): -23.2952 -23.2952 -8.1049 -8.1049 -8.0106 -8.0106 -8.0061 -8.0061 -5.8048 -5.8048 -4.8038 -4.8038 -4.7275 -4.7275 3.3824 3.3824 4.1603 4.1603 4.1866 4.1866 5.7393 5.7393 5.7553 5.7553 6.1503 6.1503 7.4471 7.4471 7.4721 7.4721 8.9128 8.9128 9.6439 9.6439 9.6590 9.6590 9.7366 9.7366 10.1957 10.1957 13.3331 13.3331 17.3870 17.3870 k = 0.5000 0.5000 0.0366 ( 2104 PWs) bands (ev): -23.2950 -23.2950 -8.1024 -8.1024 -8.0084 -8.0084 -8.0037 -8.0037 -5.8085 -5.8085 -4.8076 -4.8076 -4.7314 -4.7314 3.3813 3.3813 4.1612 4.1612 4.1921 4.1921 5.7304 5.7304 5.7452 5.7452 6.1218 6.1218 7.4628 7.4628 7.4869 7.4869 8.9135 8.9135 9.6459 9.6459 9.6607 9.6607 9.7381 9.7381 10.2288 10.2288 13.3332 13.3332 17.3796 17.3796 k = 0.5000 0.5000 0.0488 ( 2096 PWs) bands (ev): -23.2948 -23.2948 -8.0988 -8.0988 -8.0054 -8.0054 -8.0002 -8.0002 -5.8136 -5.8136 -4.8128 -4.8128 -4.7368 -4.7368 3.3798 3.3798 4.1622 4.1622 4.2003 4.2003 5.7183 5.7183 5.7315 5.7315 6.0829 6.0829 7.4845 7.4845 7.5072 7.5072 8.9143 8.9143 9.6488 9.6488 9.6630 9.6630 9.7402 9.7402 10.2744 10.2744 13.3332 13.3332 17.3694 17.3694 k = 0.5000 0.5000 0.0610 ( 2096 PWs) bands (ev): -23.2945 -23.2945 -8.0942 -8.0942 -8.0016 -8.0016 -7.9958 -7.9958 -5.8201 -5.8201 -4.8195 -4.8195 -4.7438 -4.7438 3.3778 3.3778 4.1630 4.1630 4.2111 4.2111 5.7031 5.7031 5.7144 5.7144 6.0346 6.0346 7.5117 7.5117 7.5327 7.5327 8.9154 8.9154 9.6522 9.6522 9.6659 9.6659 9.7429 9.7429 10.3316 10.3316 13.3333 13.3333 17.3564 17.3564 k = 0.5000 0.5000 0.0732 ( 2096 PWs) bands (ev): -23.2942 -23.2942 -8.0886 -8.0886 -7.9969 -7.9969 -7.9905 -7.9905 -5.8280 -5.8280 -4.8276 -4.8276 -4.7523 -4.7523 3.3753 3.3753 4.1637 4.1637 4.2245 4.2245 5.6854 5.6854 5.6944 5.6944 5.9778 5.9778 7.5440 7.5440 7.5632 7.5632 8.9168 8.9168 9.6562 9.6562 9.6695 9.6695 9.7462 9.7462 10.3992 10.3992 13.3334 13.3334 17.3406 17.3406 k = 0.5000 0.5000 0.0854 ( 2104 PWs) bands (ev): -23.2938 -23.2938 -8.0821 -8.0821 -7.9914 -7.9914 -7.9842 -7.9842 -5.8372 -5.8372 -4.8371 -4.8371 -4.7622 -4.7622 3.3723 3.3723 4.1642 4.1642 4.2402 4.2402 5.6652 5.6652 5.6718 5.6718 5.9138 5.9138 7.5810 7.5810 7.5981 7.5981 8.9183 8.9183 9.6608 9.6608 9.6736 9.6736 9.7500 9.7500 10.4762 10.4762 13.3335 13.3335 17.3223 17.3223 k = 0.5000 0.5000 0.0976 ( 2108 PWs) bands (ev): -23.2933 -23.2933 -8.0746 -8.0746 -7.9851 -7.9851 -7.9771 -7.9771 -5.8478 -5.8478 -4.8478 -4.8478 -4.7735 -4.7735 3.3687 3.3687 4.1648 4.1648 4.2583 4.2583 5.6431 5.6431 5.6471 5.6471 5.8435 5.8435 7.6220 7.6220 7.6370 7.6370 8.9201 8.9201 9.6660 9.6660 9.6784 9.6784 9.7544 9.7544 10.5615 10.5615 13.3336 13.3336 17.3015 17.3015 k = 0.5000 0.5000 0.1098 ( 2096 PWs) bands (ev): -23.2928 -23.2928 -8.0661 -8.0661 -7.9780 -7.9780 -7.9692 -7.9692 -5.8596 -5.8596 -4.8598 -4.8598 -4.7861 -4.7861 3.3646 3.3646 4.1653 4.1653 4.2785 4.2785 5.6194 5.6194 5.6207 5.6207 5.7683 5.7683 7.6668 7.6668 7.6796 7.6796 8.9221 8.9221 9.6717 9.6717 9.6838 9.6838 9.7594 9.7594 10.6543 10.6543 13.3337 13.3337 17.2784 17.2784 k = 0.5000 0.5000 0.1220 ( 2096 PWs) bands (ev): -23.2922 -23.2922 -8.0567 -8.0567 -7.9701 -7.9701 -7.9604 -7.9604 -5.8727 -5.8727 -4.8729 -4.8729 -4.8001 -4.8001 3.3597 3.3597 4.1658 4.1658 4.3007 4.3007 5.5929 5.5929 5.5940 5.5940 5.6893 5.6893 7.7147 7.7147 7.7253 7.7253 8.9243 8.9243 9.6780 9.6780 9.6898 9.6898 9.7648 9.7648 10.7531 10.7531 13.3339 13.3339 17.2532 17.2532 k = 0.5000 0.5000 0.1341 ( 2088 PWs) bands (ev): -23.2916 -23.2916 -8.0465 -8.0465 -7.9616 -7.9616 -7.9510 -7.9510 -5.8869 -5.8869 -4.8871 -4.8871 -4.8152 -4.8152 3.3541 3.3541 4.1663 4.1663 4.3248 4.3248 5.5642 5.5642 5.5663 5.5663 5.6087 5.6087 7.7654 7.7654 7.7738 7.7738 8.9267 8.9267 9.6847 9.6847 9.6963 9.6963 9.7708 9.7708 10.8570 10.8570 13.3341 13.3341 17.2259 17.2259 k = 0.5000 0.5000 0.1463 ( 2088 PWs) bands (ev): -23.2910 -23.2910 -8.0353 -8.0353 -7.9523 -7.9523 -7.9408 -7.9408 -5.9021 -5.9021 -4.9023 -4.9023 -4.8315 -4.8315 3.3477 3.3477 4.1668 4.1668 4.3505 4.3505 5.5163 5.5163 5.5347 5.5347 5.5476 5.5476 7.8185 7.8185 7.8247 7.8247 8.9292 8.9292 9.6919 9.6919 9.7034 9.7034 9.7773 9.7773 10.9650 10.9650 13.3343 13.3343 17.1968 17.1968 k = 0.5000 0.5000 0.1585 ( 2080 PWs) bands (ev): -23.2903 -23.2903 -8.0234 -8.0234 -7.9423 -7.9423 -7.9300 -7.9300 -5.9184 -5.9184 -4.9184 -4.9184 -4.8488 -4.8488 3.3404 3.3404 4.1673 4.1673 4.3777 4.3777 5.4338 5.4338 5.5048 5.5048 5.5175 5.5175 7.8734 7.8734 7.8776 7.8776 8.9319 8.9319 9.6996 9.6996 9.7110 9.7110 9.7844 9.7844 11.0764 11.0764 13.3345 13.3345 17.1661 17.1661 k = 0.5000 0.5000 0.1707 ( 2080 PWs) bands (ev): -23.2895 -23.2895 -8.0106 -8.0106 -7.9318 -7.9318 -7.9186 -7.9186 -5.9357 -5.9357 -4.9353 -4.9353 -4.8671 -4.8671 3.3321 3.3321 4.1678 4.1678 4.4062 4.4062 5.3483 5.3483 5.4748 5.4748 5.4897 5.4897 7.9299 7.9299 7.9321 7.9321 8.9347 8.9347 9.7078 9.7078 9.7191 9.7191 9.7918 9.7918 11.1903 11.1903 13.3347 13.3347 17.1339 17.1339 k = 0.5000 0.5000 0.1829 ( 2080 PWs) bands (ev): -23.2888 -23.2888 -7.9971 -7.9971 -7.9206 -7.9206 -7.9066 -7.9066 -5.9538 -5.9538 -4.9529 -4.9529 -4.8863 -4.8863 3.3229 3.3229 4.1683 4.1683 4.4359 4.4359 5.2628 5.2628 5.4448 5.4448 5.4623 5.4623 7.9876 7.9876 7.9879 7.9879 8.9377 8.9377 9.7163 9.7163 9.7276 9.7276 9.7997 9.7997 11.3060 11.3060 13.3349 13.3349 17.1004 17.1004 k = 0.5000 0.5000 0.1951 ( 2088 PWs) bands (ev): -23.2880 -23.2880 -7.9829 -7.9829 -7.9090 -7.9090 -7.8942 -7.8942 -5.9727 -5.9727 -4.9711 -4.9711 -4.9063 -4.9063 3.3125 3.3125 4.1688 4.1688 4.4665 4.4665 5.1781 5.1781 5.4150 5.4150 5.4351 5.4351 8.0446 8.0446 8.0461 8.0461 8.9408 8.9408 9.7253 9.7253 9.7365 9.7365 9.8079 9.8079 11.4228 11.4228 13.3351 13.3351 17.0657 17.0657 k = 0.5000 0.5000 0.2073 ( 2088 PWs) bands (ev): -23.2872 -23.2872 -7.9680 -7.9680 -7.8969 -7.8969 -7.8813 -7.8813 -5.9924 -5.9924 -4.9898 -4.9898 -4.9269 -4.9269 3.3009 3.3009 4.1693 4.1693 4.4978 4.4978 5.0951 5.0951 5.3857 5.3857 5.4083 5.4083 8.1020 8.1020 8.1051 8.1051 8.9439 8.9439 9.7346 9.7346 9.7459 9.7459 9.8165 9.8165 11.5401 11.5401 13.3353 13.3353 17.0302 17.0302 k = 0.5000 0.5000 0.2195 ( 2092 PWs) bands (ev): -23.2864 -23.2864 -7.9525 -7.9525 -7.8843 -7.8843 -7.8681 -7.8681 -6.0126 -6.0126 -5.0089 -5.0089 -4.9482 -4.9482 3.2880 3.2880 4.1699 4.1699 4.5298 4.5298 5.0141 5.0141 5.3569 5.3569 5.3821 5.3821 8.1597 8.1597 8.1643 8.1643 8.9472 8.9472 9.7444 9.7444 9.7557 9.7557 9.8255 9.8255 11.6571 11.6571 13.3355 13.3355 16.9939 16.9939 k = 0.5000 0.5000 0.2317 ( 2092 PWs) bands (ev): -23.2855 -23.2855 -7.9364 -7.9364 -7.8714 -7.8714 -7.8547 -7.8547 -6.0334 -6.0334 -5.0283 -5.0283 -4.9699 -4.9699 3.2738 3.2738 4.1704 4.1704 4.5621 4.5621 4.9359 4.9359 5.3288 5.3288 5.3564 5.3564 8.2174 8.2174 8.2233 8.2233 8.9505 8.9505 9.7545 9.7545 9.7657 9.7657 9.8348 9.8348 11.7736 11.7736 13.3357 13.3357 16.9571 16.9571 k = 0.5000 0.5000 0.2439 ( 2092 PWs) bands (ev): -23.2847 -23.2847 -7.9199 -7.9199 -7.8582 -7.8582 -7.8410 -7.8410 -6.0547 -6.0547 -5.0478 -5.0478 -4.9919 -4.9919 3.2582 3.2582 4.1710 4.1710 4.5945 4.5945 4.8608 4.8608 5.3016 5.3016 5.3314 5.3314 8.2747 8.2747 8.2820 8.2820 8.9538 8.9538 9.7649 9.7649 9.7761 9.7761 9.8443 9.8443 11.8890 11.8890 13.3359 13.3359 16.9199 16.9199 k = 0.5000 0.5000 0.2561 ( 2096 PWs) bands (ev): -23.2838 -23.2838 -7.9029 -7.9029 -7.8448 -7.8448 -7.8272 -7.8272 -6.0763 -6.0763 -5.0673 -5.0673 -5.0142 -5.0142 3.2412 3.2412 4.1715 4.1715 4.6270 4.6270 4.7891 4.7891 5.2752 5.2752 5.3072 5.3072 8.3315 8.3315 8.3399 8.3399 8.9571 8.9571 9.7755 9.7755 9.7867 9.7867 9.8540 9.8540 12.0027 12.0027 13.3361 13.3361 16.8826 16.8826 k = 0.5000 0.5000 0.2683 ( 2112 PWs) bands (ev): -23.2830 -23.2830 -7.8856 -7.8856 -7.8313 -7.8313 -7.8134 -7.8134 -6.0981 -6.0981 -5.0868 -5.0868 -5.0366 -5.0366 3.2227 3.2227 4.1719 4.1719 4.6591 4.6591 4.7213 4.7213 5.2498 5.2498 5.2839 5.2839 8.3875 8.3875 8.3969 8.3969 8.9604 8.9604 9.7864 9.7864 9.7974 9.7974 9.8638 9.8638 12.1143 12.1143 13.3362 13.3362 16.8452 16.8452 k = 0.5000 0.5000 0.2805 ( 2112 PWs) bands (ev): -23.2821 -23.2821 -7.8681 -7.8681 -7.8177 -7.8177 -7.7996 -7.7996 -6.1200 -6.1200 -5.1061 -5.1061 -5.0590 -5.0590 3.2030 3.2030 4.1725 4.1725 4.6576 4.6576 4.6909 4.6909 5.2255 5.2255 5.2615 5.2615 8.4423 8.4423 8.4526 8.4526 8.9638 8.9638 9.7975 9.7975 9.8084 9.8084 9.8739 9.8739 12.2235 12.2235 13.3364 13.3364 16.8080 16.8080 k = 0.5000 0.5000 0.2927 ( 2112 PWs) bands (ev): -23.2813 -23.2813 -7.8504 -7.8504 -7.8041 -7.8041 -7.7859 -7.7859 -6.1420 -6.1420 -5.1251 -5.1251 -5.0812 -5.0812 3.1819 3.1819 4.1730 4.1730 4.5982 4.5982 4.7221 4.7221 5.2023 5.2023 5.2401 5.2401 8.4957 8.4957 8.5068 8.5068 8.9670 8.9670 9.8088 9.8088 9.8195 9.8195 9.8841 9.8841 12.3297 12.3297 13.3366 13.3366 16.7711 16.7711 k = 0.5000 0.5000 0.3049 ( 2120 PWs) bands (ev): -23.2805 -23.2805 -7.8326 -7.8326 -7.7906 -7.7906 -7.7725 -7.7725 -6.1639 -6.1639 -5.1437 -5.1437 -5.1032 -5.1032 3.1597 3.1597 4.1735 4.1735 4.5432 4.5432 4.7524 4.7524 5.1803 5.1803 5.2196 5.2196 8.5475 8.5475 8.5592 8.5592 8.9703 8.9703 9.8201 9.8201 9.8307 9.8307 9.8942 9.8942 12.4326 12.4326 13.3368 13.3368 16.7348 16.7348 k = 0.5000 0.5000 0.3171 ( 2112 PWs) bands (ev): -23.2797 -23.2797 -7.8149 -7.8149 -7.7773 -7.7773 -7.7593 -7.7593 -6.1855 -6.1855 -5.1618 -5.1618 -5.1247 -5.1247 3.1366 3.1366 4.1741 4.1741 4.4927 4.4927 4.7818 4.7818 5.1597 5.1597 5.2003 5.2003 8.5973 8.5973 8.6096 8.6096 8.9734 8.9734 9.8316 9.8316 9.8418 9.8418 9.9044 9.9044 12.5318 12.5318 13.3370 13.3370 16.6992 16.6992 k = 0.5000 0.5000 0.3293 ( 2120 PWs) bands (ev): -23.2790 -23.2790 -7.7973 -7.7973 -7.7643 -7.7643 -7.7465 -7.7465 -6.2068 -6.2068 -5.1792 -5.1792 -5.1456 -5.1456 3.1128 3.1128 4.1745 4.1745 4.4465 4.4465 4.8099 4.8099 5.1403 5.1403 5.1821 5.1821 8.6450 8.6450 8.6577 8.6577 8.9764 8.9764 9.8429 9.8429 9.8528 9.8528 9.9144 9.9144 12.6269 12.6269 13.3371 13.3371 16.6645 16.6645 k = 0.5000 0.5000 0.3415 ( 2120 PWs) bands (ev): -23.2782 -23.2782 -7.7800 -7.7800 -7.7516 -7.7516 -7.7341 -7.7341 -6.2275 -6.2275 -5.1959 -5.1959 -5.1659 -5.1659 3.0885 3.0885 4.1750 4.1750 4.4048 4.4048 4.8366 4.8366 5.1224 5.1224 5.1651 5.1651 8.6904 8.6904 8.7034 8.7034 8.9794 8.9794 9.8542 9.8542 9.8636 9.8636 9.9244 9.9244 12.7176 12.7176 13.3373 13.3373 16.6309 16.6309 k = 0.5000 0.5000 0.3537 ( 2124 PWs) bands (ev): -23.2775 -23.2775 -7.7631 -7.7631 -7.7394 -7.7394 -7.7222 -7.7222 -6.2477 -6.2477 -5.2119 -5.2119 -5.1854 -5.1854 3.0642 3.0642 4.1754 4.1754 4.3673 4.3673 4.8617 4.8617 5.1060 5.1060 5.1492 5.1492 8.7331 8.7331 8.7464 8.7464 8.9822 8.9822 9.8653 9.8653 9.8741 9.8741 9.9341 9.9341 12.8033 12.8033 13.3375 13.3375 16.5986 16.5986 k = 0.5000 0.5000 0.3659 ( 2124 PWs) bands (ev): -23.2769 -23.2769 -7.7468 -7.7468 -7.7278 -7.7278 -7.7109 -7.7109 -6.2671 -6.2671 -5.2269 -5.2269 -5.2039 -5.2039 3.0400 3.0400 4.1758 4.1758 4.3339 4.3339 4.8850 4.8850 5.0912 5.0912 5.1345 5.1345 8.7731 8.7731 8.7866 8.7866 8.9849 8.9849 9.8761 9.8761 9.8843 9.8843 9.9435 9.9435 12.8840 12.8840 13.3377 13.3377 16.5678 16.5678 k = 0.5000 0.5000 0.3780 ( 2116 PWs) bands (ev): -23.2763 -23.2763 -7.7311 -7.7311 -7.7168 -7.7168 -7.7003 -7.7003 -6.2855 -6.2855 -5.2408 -5.2408 -5.2213 -5.2213 3.0165 3.0165 4.1762 4.1762 4.3044 4.3044 4.9062 4.9062 5.0781 5.0781 5.1211 5.1211 8.8100 8.8100 8.8237 8.8237 8.9874 8.9874 9.8867 9.8867 9.8940 9.8940 9.9526 9.9526 12.9591 12.9591 13.3378 13.3378 16.5386 16.5386 k = 0.5000 0.5000 0.3902 ( 2108 PWs) bands (ev): -23.2757 -23.2757 -7.7163 -7.7163 -7.7066 -7.7066 -7.6904 -7.6904 -6.3028 -6.3028 -5.2538 -5.2538 -5.2375 -5.2375 2.9939 2.9939 4.1766 4.1766 4.2786 4.2786 4.9250 4.9250 5.0671 5.0671 5.1089 5.1089 8.8439 8.8439 8.8577 8.8577 8.9897 8.9897 9.8966 9.8966 9.9031 9.9031 9.9612 9.9612 13.0285 13.0285 13.3380 13.3380 16.5113 16.5113 k = 0.5000 0.5000 0.4024 ( 2108 PWs) bands (ev): -23.2752 -23.2752 -7.7025 -7.7025 -7.6972 -7.6972 -7.6813 -7.6813 -6.3189 -6.3189 -5.2655 -5.2655 -5.2523 -5.2523 2.9726 2.9726 4.1769 4.1769 4.2562 4.2562 4.9410 4.9410 5.0582 5.0582 5.0979 5.0979 8.8744 8.8744 8.8884 8.8884 8.9919 8.9919 9.9060 9.9060 9.9115 9.9115 9.9693 9.9693 13.0915 13.0915 13.3381 13.3381 16.4860 16.4860 k = 0.5000 0.5000 0.4146 ( 2112 PWs) bands (ev): -23.2747 -23.2747 -7.6898 -7.6898 -7.6887 -7.6887 -7.6731 -7.6731 -6.3336 -6.3336 -5.2761 -5.2761 -5.2658 -5.2658 2.9530 2.9530 4.1772 4.1772 4.2370 4.2370 4.9537 4.9537 5.0519 5.0519 5.0882 5.0882 8.9016 8.9016 8.9156 8.9156 8.9940 8.9940 9.9146 9.9146 9.9191 9.9191 9.9768 9.9768 13.1479 13.1479 13.3382 13.3382 16.4630 16.4630 k = 0.5000 0.5000 0.4268 ( 2112 PWs) bands (ev): -23.2743 -23.2743 -7.6812 -7.6812 -7.6785 -7.6785 -7.6659 -7.6659 -6.3467 -6.3467 -5.2853 -5.2853 -5.2776 -5.2776 2.9353 2.9353 4.1774 4.1774 4.2208 4.2208 4.9630 4.9630 5.0485 5.0485 5.0798 5.0798 8.9251 8.9251 8.9394 8.9394 8.9959 8.9959 9.9224 9.9224 9.9259 9.9259 9.9836 9.9836 13.1976 13.1976 13.3383 13.3383 16.4423 16.4424 k = 0.5000 0.5000 0.4390 ( 2112 PWs) bands (ev): -23.2740 -23.2740 -7.6747 -7.6747 -7.6686 -7.6686 -7.6596 -7.6596 -6.3581 -6.3581 -5.2933 -5.2933 -5.2878 -5.2878 2.9199 2.9199 4.1777 4.1777 4.2074 4.2074 4.9687 4.9687 5.0478 5.0478 5.0726 5.0726 8.9450 8.9450 8.9596 8.9596 8.9977 8.9977 9.9292 9.9292 9.9317 9.9317 9.9895 9.9895 13.2401 13.2401 13.3384 13.3384 16.4242 16.4242 k = 0.5000 0.5000 0.4512 ( 2120 PWs) bands (ev): -23.2737 -23.2737 -7.6694 -7.6694 -7.6603 -7.6603 -7.6544 -7.6544 -6.3676 -6.3676 -5.2998 -5.2998 -5.2963 -5.2963 2.9069 2.9069 4.1778 4.1778 4.1967 4.1967 4.9715 4.9715 5.0492 5.0492 5.0667 5.0667 8.9610 8.9610 8.9762 8.9762 8.9995 8.9995 9.9350 9.9350 9.9366 9.9366 9.9945 9.9945 13.2752 13.2752 13.3384 13.3384 16.4087 16.4097 k = 0.5000 0.5000 0.4634 ( 2128 PWs) bands (ev): -23.2735 -23.2735 -7.6652 -7.6652 -7.6537 -7.6537 -7.6503 -7.6503 -6.3752 -6.3752 -5.3050 -5.3050 -5.3030 -5.3030 2.8966 2.8966 4.1779 4.1779 4.1885 4.1885 4.9725 4.9725 5.0515 5.0515 5.0622 5.0622 8.9730 8.9730 8.9891 8.9891 9.0014 9.0014 9.9395 9.9395 9.9404 9.9404 9.9985 9.9985 13.3028 13.3028 13.3384 13.3384 16.3960 16.3971 k = 0.5000 0.5000 0.4756 ( 2160 PWs) bands (ev): -23.2733 -23.2733 -7.6621 -7.6621 -7.6489 -7.6489 -7.6474 -7.6474 -6.3807 -6.3807 -5.3087 -5.3087 -5.3078 -5.3078 2.8892 2.8892 4.1779 4.1779 4.1827 4.1827 4.9724 4.9724 5.0538 5.0538 5.0588 5.0588 8.9809 8.9809 8.9983 8.9983 9.0034 9.0034 9.9426 9.9426 9.9430 9.9430 10.0013 10.0013 13.3226 13.3226 13.3384 13.3384 16.3863 16.3871 k = 0.5000 0.5000 0.4878 ( 2176 PWs) bands (ev): -23.2732 -23.2732 -7.6603 -7.6603 -7.6460 -7.6460 -7.6456 -7.6456 -6.3840 -6.3840 -5.3109 -5.3109 -5.3107 -5.3107 2.8847 2.8847 4.1779 4.1779 4.1791 4.1791 4.9721 4.9721 5.0555 5.0555 5.0568 5.0568 8.9852 8.9852 9.0039 9.0039 9.0050 9.0050 9.9445 9.9445 9.9447 9.9447 10.0030 10.0030 13.3344 13.3344 13.3384 13.3384 16.3803 16.3812 k = 0.5000 0.5000 0.5000 ( 2176 PWs) bands (ev): -23.2732 -23.2732 -7.6597 -7.6597 -7.6450 -7.6450 -7.6450 -7.6450 -6.3851 -6.3851 -5.3117 -5.3117 -5.3117 -5.3117 2.8831 2.8831 4.1780 4.1780 4.1780 4.1780 4.9720 4.9720 5.0561 5.0561 5.0561 5.0561 8.9865 8.9865 9.0057 9.0057 9.0057 9.0057 9.9452 9.9452 9.9452 9.9452 10.0036 10.0036 13.3384 13.3384 13.3384 13.3384 16.3781 16.3783 Writing output data file SrFeO3.save init_run : 0.25s CPU 0.45s WALL ( 1 calls) electrons : 89.00s CPU 90.91s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 88.99s CPU 90.90s 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 : 0.04s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 316 calls) cegterg : 83.27s CPU 84.77s WALL ( 479 calls) Called by sum_band: Called by *egterg: h_psi : 28.65s CPU 29.42s WALL ( 8264 calls) s_psi : 2.45s CPU 2.50s WALL ( 8264 calls) g_psi : 0.11s CPU 0.11s WALL ( 7469 calls) cdiaghg : 48.62s CPU 49.49s WALL ( 7785 calls) cegterg:over : 2.86s CPU 2.91s WALL ( 7469 calls) cegterg:upda : 2.15s CPU 2.00s WALL ( 7469 calls) cegterg:last : 1.01s CPU 1.09s WALL ( 1112 calls) cdiaghg:chol : 2.35s CPU 2.54s WALL ( 7785 calls) cdiaghg:inve : 1.73s CPU 1.69s WALL ( 7785 calls) cdiaghg:para : 2.84s CPU 2.82s WALL ( 15570 calls) Called by h_psi: h_psi:vloc : 22.99s CPU 23.72s WALL ( 8264 calls) h_psi:vnl : 5.60s CPU 5.60s WALL ( 8264 calls) add_vuspsi : 2.91s CPU 2.92s WALL ( 8264 calls) General routines calbec : 2.66s CPU 2.66s WALL ( 8264 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 21.06s CPU 21.59s WALL ( 665644 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.10s CPU 0.18s WALL ( 632 calls) Parallel routines fft_scatter : 12.97s CPU 13.35s WALL ( 665667 calls) PWSCF : 1m39.30s CPU 1m49.58s WALL This run was terminated on: 18:12:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=