Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:58:38 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: ./KFeF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 27 8 1248 625 102 Max 43 28 9 1253 641 106 Sum 1533 973 293 45025 22647 3743 bravais-lattice index = 14 lattice parameter (alat) = 7.7853 a.u. unit-cell volume = 471.8728 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 38.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.785293 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 F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 F 7.00 18.99840 F( 1.00) Fe 8.00 55.84500 Fe( 1.00) K 9.00 39.09830 K( 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= 298 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033557 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033557 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033557 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033557 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033557 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033557 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033557 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033557 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033557 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033557 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033557 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033557 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033557 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033557 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033557 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033557 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033557 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033557 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033557 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033557 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033557 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033557 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033557 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033557 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033557 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033557 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033557 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033557 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033557 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033557 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033557 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033557 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033557 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033557 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033557 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033557 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033557 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033557 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033557 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033557 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033557 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033557 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033557 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033557 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033557 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033557 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033557 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033557 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033557 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033557 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033557 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033557 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033557 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033557 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033557 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033557 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033557 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033557 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033557 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033557 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033557 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033557 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033557 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033557 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033557 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033557 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033557 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033557 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033557 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033557 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033557 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033557 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033557 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033557 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033557 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033557 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033557 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033557 k( 82) = ( 0.4907407 0.4907407 -0.0000000), wk = 0.0033557 k( 83) = ( 0.4814815 0.4814815 -0.0000000), wk = 0.0033557 k( 84) = ( 0.4722222 0.4722222 -0.0000000), wk = 0.0033557 k( 85) = ( 0.4629630 0.4629630 -0.0000000), wk = 0.0033557 k( 86) = ( 0.4537037 0.4537037 -0.0000000), wk = 0.0033557 k( 87) = ( 0.4444444 0.4444444 -0.0000000), wk = 0.0033557 k( 88) = ( 0.4351852 0.4351852 -0.0000000), wk = 0.0033557 k( 89) = ( 0.4259259 0.4259259 -0.0000000), wk = 0.0033557 k( 90) = ( 0.4166667 0.4166667 -0.0000000), wk = 0.0033557 k( 91) = ( 0.4074074 0.4074074 -0.0000000), wk = 0.0033557 k( 92) = ( 0.3981481 0.3981481 -0.0000000), wk = 0.0033557 k( 93) = ( 0.3888889 0.3888889 -0.0000000), wk = 0.0033557 k( 94) = ( 0.3796296 0.3796296 -0.0000000), wk = 0.0033557 k( 95) = ( 0.3703704 0.3703704 -0.0000000), wk = 0.0033557 k( 96) = ( 0.3611111 0.3611111 -0.0000000), wk = 0.0033557 k( 97) = ( 0.3518519 0.3518518 -0.0000000), wk = 0.0033557 k( 98) = ( 0.3425926 0.3425926 -0.0000000), wk = 0.0033557 k( 99) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0033557 k( 100) = ( 0.3240741 0.3240741 -0.0000000), wk = 0.0033557 k( 101) = ( 0.3148148 0.3148148 -0.0000000), wk = 0.0033557 k( 102) = ( 0.3055556 0.3055556 -0.0000000), wk = 0.0033557 k( 103) = ( 0.2962963 0.2962963 -0.0000000), wk = 0.0033557 k( 104) = ( 0.2870370 0.2870370 -0.0000000), wk = 0.0033557 k( 105) = ( 0.2777778 0.2777778 -0.0000000), wk = 0.0033557 k( 106) = ( 0.2685185 0.2685185 -0.0000000), wk = 0.0033557 k( 107) = ( 0.2592593 0.2592593 -0.0000000), wk = 0.0033557 k( 108) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0033557 k( 109) = ( 0.2407407 0.2407407 -0.0000000), wk = 0.0033557 k( 110) = ( 0.2314815 0.2314815 -0.0000000), wk = 0.0033557 k( 111) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0033557 k( 112) = ( 0.2129630 0.2129630 -0.0000000), wk = 0.0033557 k( 113) = ( 0.2037037 0.2037037 -0.0000000), wk = 0.0033557 k( 114) = ( 0.1944444 0.1944444 -0.0000000), wk = 0.0033557 k( 115) = ( 0.1851852 0.1851852 -0.0000000), wk = 0.0033557 k( 116) = ( 0.1759259 0.1759259 -0.0000000), wk = 0.0033557 k( 117) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0033557 k( 118) = ( 0.1574074 0.1574074 -0.0000000), wk = 0.0033557 k( 119) = ( 0.1481482 0.1481481 -0.0000000), wk = 0.0033557 k( 120) = ( 0.1388889 0.1388889 -0.0000000), wk = 0.0033557 k( 121) = ( 0.1296296 0.1296296 -0.0000000), wk = 0.0033557 k( 122) = ( 0.1203704 0.1203704 -0.0000000), wk = 0.0033557 k( 123) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0033557 k( 124) = ( 0.1018518 0.1018518 -0.0000000), wk = 0.0033557 k( 125) = ( 0.0925926 0.0925926 -0.0000000), wk = 0.0033557 k( 126) = ( 0.0833333 0.0833333 -0.0000000), wk = 0.0033557 k( 127) = ( 0.0740741 0.0740741 -0.0000000), wk = 0.0033557 k( 128) = ( 0.0648148 0.0648148 -0.0000000), wk = 0.0033557 k( 129) = ( 0.0555556 0.0555556 -0.0000000), wk = 0.0033557 k( 130) = ( 0.0462963 0.0462963 -0.0000000), wk = 0.0033557 k( 131) = ( 0.0370370 0.0370370 -0.0000000), wk = 0.0033557 k( 132) = ( 0.0277778 0.0277778 -0.0000000), wk = 0.0033557 k( 133) = ( 0.0185185 0.0185185 -0.0000000), wk = 0.0033557 k( 134) = ( 0.0092593 0.0092593 -0.0000000), wk = 0.0033557 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 137) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033557 k( 138) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033557 k( 139) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033557 k( 140) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033557 k( 141) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033557 k( 142) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033557 k( 143) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033557 k( 144) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033557 k( 145) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033557 k( 146) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033557 k( 147) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033557 k( 148) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033557 k( 149) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033557 k( 150) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033557 k( 151) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033557 k( 152) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033557 k( 153) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033557 k( 154) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033557 k( 155) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033557 k( 156) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033557 k( 157) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033557 k( 158) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033557 k( 159) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033557 k( 160) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033557 k( 161) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033557 k( 162) = ( 0.1940299 0.1940298 0.1940298), wk = 0.0033557 k( 163) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033557 k( 164) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033557 k( 165) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033557 k( 166) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033557 k( 167) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033557 k( 168) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033557 k( 169) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033557 k( 170) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033557 k( 171) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033557 k( 172) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033557 k( 173) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033557 k( 174) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033557 k( 175) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033557 k( 176) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033557 k( 177) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033557 k( 178) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033557 k( 179) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033557 k( 180) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033557 k( 181) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033557 k( 182) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033557 k( 183) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033557 k( 184) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033557 k( 185) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033557 k( 186) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033557 k( 187) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033557 k( 188) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033557 k( 189) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033557 k( 190) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033557 k( 191) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033557 k( 192) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033557 k( 193) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033557 k( 194) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033557 k( 195) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033557 k( 196) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033557 k( 197) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033557 k( 198) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033557 k( 199) = ( 0.4701493 0.4701492 0.4701492), wk = 0.0033557 k( 200) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033557 k( 201) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033557 k( 202) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033557 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 205) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033557 k( 206) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033557 k( 207) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033557 k( 208) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033557 k( 209) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033557 k( 210) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033557 k( 211) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033557 k( 212) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033557 k( 213) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033557 k( 214) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033557 k( 215) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033557 k( 216) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033557 k( 217) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033557 k( 218) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033557 k( 219) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033557 k( 220) = ( 0.3518519 0.5000000 0.3518518), wk = 0.0033557 k( 221) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033557 k( 222) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033557 k( 223) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033557 k( 224) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033557 k( 225) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033557 k( 226) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033557 k( 227) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033557 k( 228) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033557 k( 229) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033557 k( 230) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033557 k( 231) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033557 k( 232) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033557 k( 233) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033557 k( 234) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033557 k( 235) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033557 k( 236) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033557 k( 237) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033557 k( 238) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033557 k( 239) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033557 k( 240) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033557 k( 241) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033557 k( 242) = ( 0.1481482 0.5000000 0.1481481), wk = 0.0033557 k( 243) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033557 k( 244) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033557 k( 245) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033557 k( 246) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033557 k( 247) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033557 k( 248) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033557 k( 249) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033557 k( 250) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033557 k( 251) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033557 k( 252) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033557 k( 253) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033557 k( 254) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033557 k( 255) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033557 k( 256) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033557 k( 257) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033557 k( 258) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033557 k( 259) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033557 k( 260) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033557 k( 261) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033557 k( 262) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033557 k( 263) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033557 k( 264) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033557 k( 265) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033557 k( 266) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033557 k( 267) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033557 k( 268) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033557 k( 269) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033557 k( 270) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033557 k( 271) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033557 k( 272) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033557 k( 273) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033557 k( 274) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033557 k( 275) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033557 k( 276) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033557 k( 277) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033557 k( 278) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033557 k( 279) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033557 k( 280) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033557 k( 281) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033557 k( 282) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033557 k( 283) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033557 k( 284) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033557 k( 285) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033557 k( 286) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033557 k( 287) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033557 k( 288) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033557 k( 289) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033557 k( 290) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033557 k( 291) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033557 k( 292) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033557 k( 293) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033557 k( 294) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033557 k( 295) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033557 k( 296) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033557 k( 297) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033557 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033557 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033557 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033557 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033557 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033557 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033557 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033557 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033557 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033557 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033557 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033557 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033557 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033557 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033557 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033557 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033557 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033557 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033557 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033557 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033557 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033557 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033557 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033557 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033557 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033557 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033557 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033557 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033557 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033557 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033557 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033557 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033557 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033557 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033557 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033557 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033557 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033557 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033557 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033557 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033557 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033557 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033557 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033557 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033557 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033557 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033557 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033557 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033557 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033557 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033557 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033557 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033557 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033557 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033557 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033557 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033557 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033557 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033557 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033557 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033557 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033557 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033557 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033557 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033557 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033557 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033557 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033557 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033557 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033557 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033557 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033557 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033557 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033557 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033557 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033557 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033557 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033557 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033557 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 82) = ( 0.4907407 0.4907407 0.0000000), wk = 0.0033557 k( 83) = ( 0.4814815 0.4814815 0.0000000), wk = 0.0033557 k( 84) = ( 0.4722222 0.4722222 0.0000000), wk = 0.0033557 k( 85) = ( 0.4629630 0.4629630 0.0000000), wk = 0.0033557 k( 86) = ( 0.4537037 0.4537037 0.0000000), wk = 0.0033557 k( 87) = ( 0.4444444 0.4444444 0.0000000), wk = 0.0033557 k( 88) = ( 0.4351852 0.4351852 0.0000000), wk = 0.0033557 k( 89) = ( 0.4259259 0.4259259 0.0000000), wk = 0.0033557 k( 90) = ( 0.4166667 0.4166667 0.0000000), wk = 0.0033557 k( 91) = ( 0.4074074 0.4074074 0.0000000), wk = 0.0033557 k( 92) = ( 0.3981481 0.3981481 0.0000000), wk = 0.0033557 k( 93) = ( 0.3888889 0.3888889 0.0000000), wk = 0.0033557 k( 94) = ( 0.3796296 0.3796296 0.0000000), wk = 0.0033557 k( 95) = ( 0.3703704 0.3703704 0.0000000), wk = 0.0033557 k( 96) = ( 0.3611111 0.3611111 0.0000000), wk = 0.0033557 k( 97) = ( 0.3518519 0.3518519 0.0000000), wk = 0.0033557 k( 98) = ( 0.3425926 0.3425926 0.0000000), wk = 0.0033557 k( 99) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0033557 k( 100) = ( 0.3240741 0.3240741 0.0000000), wk = 0.0033557 k( 101) = ( 0.3148148 0.3148148 0.0000000), wk = 0.0033557 k( 102) = ( 0.3055556 0.3055556 0.0000000), wk = 0.0033557 k( 103) = ( 0.2962963 0.2962963 0.0000000), wk = 0.0033557 k( 104) = ( 0.2870370 0.2870370 0.0000000), wk = 0.0033557 k( 105) = ( 0.2777778 0.2777778 0.0000000), wk = 0.0033557 k( 106) = ( 0.2685185 0.2685185 0.0000000), wk = 0.0033557 k( 107) = ( 0.2592593 0.2592593 0.0000000), wk = 0.0033557 k( 108) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0033557 k( 109) = ( 0.2407407 0.2407407 0.0000000), wk = 0.0033557 k( 110) = ( 0.2314815 0.2314815 0.0000000), wk = 0.0033557 k( 111) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0033557 k( 112) = ( 0.2129630 0.2129630 0.0000000), wk = 0.0033557 k( 113) = ( 0.2037037 0.2037037 0.0000000), wk = 0.0033557 k( 114) = ( 0.1944444 0.1944444 0.0000000), wk = 0.0033557 k( 115) = ( 0.1851852 0.1851852 0.0000000), wk = 0.0033557 k( 116) = ( 0.1759259 0.1759259 0.0000000), wk = 0.0033557 k( 117) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0033557 k( 118) = ( 0.1574074 0.1574074 0.0000000), wk = 0.0033557 k( 119) = ( 0.1481482 0.1481482 0.0000000), wk = 0.0033557 k( 120) = ( 0.1388889 0.1388889 0.0000000), wk = 0.0033557 k( 121) = ( 0.1296296 0.1296296 0.0000000), wk = 0.0033557 k( 122) = ( 0.1203704 0.1203704 0.0000000), wk = 0.0033557 k( 123) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0033557 k( 124) = ( 0.1018518 0.1018518 0.0000000), wk = 0.0033557 k( 125) = ( 0.0925926 0.0925926 0.0000000), wk = 0.0033557 k( 126) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0033557 k( 127) = ( 0.0740741 0.0740741 0.0000000), wk = 0.0033557 k( 128) = ( 0.0648148 0.0648148 0.0000000), wk = 0.0033557 k( 129) = ( 0.0555556 0.0555556 0.0000000), wk = 0.0033557 k( 130) = ( 0.0462963 0.0462963 0.0000000), wk = 0.0033557 k( 131) = ( 0.0370370 0.0370370 0.0000000), wk = 0.0033557 k( 132) = ( 0.0277778 0.0277778 0.0000000), wk = 0.0033557 k( 133) = ( 0.0185185 0.0185185 0.0000000), wk = 0.0033557 k( 134) = ( 0.0092593 0.0092593 0.0000000), wk = 0.0033557 k( 135) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033557 k( 137) = ( 0.0074627 0.0074627 0.0074627), wk = 0.0033557 k( 138) = ( 0.0149254 0.0149254 0.0149254), wk = 0.0033557 k( 139) = ( 0.0223881 0.0223881 0.0223881), wk = 0.0033557 k( 140) = ( 0.0298507 0.0298507 0.0298507), wk = 0.0033557 k( 141) = ( 0.0373134 0.0373134 0.0373134), wk = 0.0033557 k( 142) = ( 0.0447761 0.0447761 0.0447761), wk = 0.0033557 k( 143) = ( 0.0522388 0.0522388 0.0522388), wk = 0.0033557 k( 144) = ( 0.0597015 0.0597015 0.0597015), wk = 0.0033557 k( 145) = ( 0.0671642 0.0671642 0.0671642), wk = 0.0033557 k( 146) = ( 0.0746269 0.0746269 0.0746269), wk = 0.0033557 k( 147) = ( 0.0820895 0.0820895 0.0820895), wk = 0.0033557 k( 148) = ( 0.0895522 0.0895522 0.0895522), wk = 0.0033557 k( 149) = ( 0.0970149 0.0970149 0.0970149), wk = 0.0033557 k( 150) = ( 0.1044776 0.1044776 0.1044776), wk = 0.0033557 k( 151) = ( 0.1119403 0.1119403 0.1119403), wk = 0.0033557 k( 152) = ( 0.1194030 0.1194030 0.1194030), wk = 0.0033557 k( 153) = ( 0.1268657 0.1268657 0.1268657), wk = 0.0033557 k( 154) = ( 0.1343284 0.1343284 0.1343284), wk = 0.0033557 k( 155) = ( 0.1417910 0.1417910 0.1417910), wk = 0.0033557 k( 156) = ( 0.1492537 0.1492537 0.1492537), wk = 0.0033557 k( 157) = ( 0.1567164 0.1567164 0.1567164), wk = 0.0033557 k( 158) = ( 0.1641791 0.1641791 0.1641791), wk = 0.0033557 k( 159) = ( 0.1716418 0.1716418 0.1716418), wk = 0.0033557 k( 160) = ( 0.1791045 0.1791045 0.1791045), wk = 0.0033557 k( 161) = ( 0.1865672 0.1865672 0.1865672), wk = 0.0033557 k( 162) = ( 0.1940299 0.1940299 0.1940299), wk = 0.0033557 k( 163) = ( 0.2014925 0.2014925 0.2014925), wk = 0.0033557 k( 164) = ( 0.2089552 0.2089552 0.2089552), wk = 0.0033557 k( 165) = ( 0.2164179 0.2164179 0.2164179), wk = 0.0033557 k( 166) = ( 0.2238806 0.2238806 0.2238806), wk = 0.0033557 k( 167) = ( 0.2313433 0.2313433 0.2313433), wk = 0.0033557 k( 168) = ( 0.2388060 0.2388060 0.2388060), wk = 0.0033557 k( 169) = ( 0.2462687 0.2462687 0.2462687), wk = 0.0033557 k( 170) = ( 0.2537313 0.2537313 0.2537313), wk = 0.0033557 k( 171) = ( 0.2611940 0.2611940 0.2611940), wk = 0.0033557 k( 172) = ( 0.2686567 0.2686567 0.2686567), wk = 0.0033557 k( 173) = ( 0.2761194 0.2761194 0.2761194), wk = 0.0033557 k( 174) = ( 0.2835821 0.2835821 0.2835821), wk = 0.0033557 k( 175) = ( 0.2910448 0.2910448 0.2910448), wk = 0.0033557 k( 176) = ( 0.2985075 0.2985075 0.2985075), wk = 0.0033557 k( 177) = ( 0.3059701 0.3059701 0.3059701), wk = 0.0033557 k( 178) = ( 0.3134328 0.3134328 0.3134328), wk = 0.0033557 k( 179) = ( 0.3208955 0.3208955 0.3208955), wk = 0.0033557 k( 180) = ( 0.3283582 0.3283582 0.3283582), wk = 0.0033557 k( 181) = ( 0.3358209 0.3358209 0.3358209), wk = 0.0033557 k( 182) = ( 0.3432836 0.3432836 0.3432836), wk = 0.0033557 k( 183) = ( 0.3507463 0.3507463 0.3507463), wk = 0.0033557 k( 184) = ( 0.3582090 0.3582090 0.3582090), wk = 0.0033557 k( 185) = ( 0.3656716 0.3656716 0.3656716), wk = 0.0033557 k( 186) = ( 0.3731343 0.3731343 0.3731343), wk = 0.0033557 k( 187) = ( 0.3805970 0.3805970 0.3805970), wk = 0.0033557 k( 188) = ( 0.3880597 0.3880597 0.3880597), wk = 0.0033557 k( 189) = ( 0.3955224 0.3955224 0.3955224), wk = 0.0033557 k( 190) = ( 0.4029851 0.4029851 0.4029851), wk = 0.0033557 k( 191) = ( 0.4104478 0.4104478 0.4104478), wk = 0.0033557 k( 192) = ( 0.4179104 0.4179104 0.4179104), wk = 0.0033557 k( 193) = ( 0.4253731 0.4253731 0.4253731), wk = 0.0033557 k( 194) = ( 0.4328358 0.4328358 0.4328358), wk = 0.0033557 k( 195) = ( 0.4402985 0.4402985 0.4402985), wk = 0.0033557 k( 196) = ( 0.4477612 0.4477612 0.4477612), wk = 0.0033557 k( 197) = ( 0.4552239 0.4552239 0.4552239), wk = 0.0033557 k( 198) = ( 0.4626866 0.4626866 0.4626866), wk = 0.0033557 k( 199) = ( 0.4701493 0.4701493 0.4701493), wk = 0.0033557 k( 200) = ( 0.4776119 0.4776119 0.4776119), wk = 0.0033557 k( 201) = ( 0.4850746 0.4850746 0.4850746), wk = 0.0033557 k( 202) = ( 0.4925373 0.4925373 0.4925373), wk = 0.0033557 k( 203) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 204) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 k( 205) = ( 0.4907407 0.5000000 0.4907407), wk = 0.0033557 k( 206) = ( 0.4814815 0.5000000 0.4814815), wk = 0.0033557 k( 207) = ( 0.4722222 0.5000000 0.4722222), wk = 0.0033557 k( 208) = ( 0.4629630 0.5000000 0.4629630), wk = 0.0033557 k( 209) = ( 0.4537037 0.5000000 0.4537037), wk = 0.0033557 k( 210) = ( 0.4444444 0.5000000 0.4444444), wk = 0.0033557 k( 211) = ( 0.4351852 0.5000000 0.4351852), wk = 0.0033557 k( 212) = ( 0.4259259 0.5000000 0.4259259), wk = 0.0033557 k( 213) = ( 0.4166667 0.5000000 0.4166667), wk = 0.0033557 k( 214) = ( 0.4074074 0.5000000 0.4074074), wk = 0.0033557 k( 215) = ( 0.3981481 0.5000000 0.3981481), wk = 0.0033557 k( 216) = ( 0.3888889 0.5000000 0.3888889), wk = 0.0033557 k( 217) = ( 0.3796296 0.5000000 0.3796296), wk = 0.0033557 k( 218) = ( 0.3703704 0.5000000 0.3703704), wk = 0.0033557 k( 219) = ( 0.3611111 0.5000000 0.3611111), wk = 0.0033557 k( 220) = ( 0.3518519 0.5000000 0.3518519), wk = 0.0033557 k( 221) = ( 0.3425926 0.5000000 0.3425926), wk = 0.0033557 k( 222) = ( 0.3333333 0.5000000 0.3333333), wk = 0.0033557 k( 223) = ( 0.3240741 0.5000000 0.3240741), wk = 0.0033557 k( 224) = ( 0.3148148 0.5000000 0.3148148), wk = 0.0033557 k( 225) = ( 0.3055556 0.5000000 0.3055556), wk = 0.0033557 k( 226) = ( 0.2962963 0.5000000 0.2962963), wk = 0.0033557 k( 227) = ( 0.2870370 0.5000000 0.2870370), wk = 0.0033557 k( 228) = ( 0.2777778 0.5000000 0.2777778), wk = 0.0033557 k( 229) = ( 0.2685185 0.5000000 0.2685185), wk = 0.0033557 k( 230) = ( 0.2592593 0.5000000 0.2592593), wk = 0.0033557 k( 231) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0033557 k( 232) = ( 0.2407407 0.5000000 0.2407407), wk = 0.0033557 k( 233) = ( 0.2314815 0.5000000 0.2314815), wk = 0.0033557 k( 234) = ( 0.2222222 0.5000000 0.2222222), wk = 0.0033557 k( 235) = ( 0.2129630 0.5000000 0.2129630), wk = 0.0033557 k( 236) = ( 0.2037037 0.5000000 0.2037037), wk = 0.0033557 k( 237) = ( 0.1944444 0.5000000 0.1944444), wk = 0.0033557 k( 238) = ( 0.1851852 0.5000000 0.1851852), wk = 0.0033557 k( 239) = ( 0.1759259 0.5000000 0.1759259), wk = 0.0033557 k( 240) = ( 0.1666667 0.5000000 0.1666667), wk = 0.0033557 k( 241) = ( 0.1574074 0.5000000 0.1574074), wk = 0.0033557 k( 242) = ( 0.1481482 0.5000000 0.1481482), wk = 0.0033557 k( 243) = ( 0.1388889 0.5000000 0.1388889), wk = 0.0033557 k( 244) = ( 0.1296296 0.5000000 0.1296296), wk = 0.0033557 k( 245) = ( 0.1203704 0.5000000 0.1203704), wk = 0.0033557 k( 246) = ( 0.1111111 0.5000000 0.1111111), wk = 0.0033557 k( 247) = ( 0.1018518 0.5000000 0.1018518), wk = 0.0033557 k( 248) = ( 0.0925926 0.5000000 0.0925926), wk = 0.0033557 k( 249) = ( 0.0833333 0.5000000 0.0833333), wk = 0.0033557 k( 250) = ( 0.0740741 0.5000000 0.0740741), wk = 0.0033557 k( 251) = ( 0.0648148 0.5000000 0.0648148), wk = 0.0033557 k( 252) = ( 0.0555556 0.5000000 0.0555556), wk = 0.0033557 k( 253) = ( 0.0462963 0.5000000 0.0462963), wk = 0.0033557 k( 254) = ( 0.0370370 0.5000000 0.0370370), wk = 0.0033557 k( 255) = ( 0.0277778 0.5000000 0.0277778), wk = 0.0033557 k( 256) = ( 0.0185185 0.5000000 0.0185185), wk = 0.0033557 k( 257) = ( 0.0092593 0.5000000 0.0092593), wk = 0.0033557 k( 258) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033557 k( 259) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033557 k( 260) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033557 k( 261) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033557 k( 262) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033557 k( 263) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033557 k( 264) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033557 k( 265) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033557 k( 266) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033557 k( 267) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033557 k( 268) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033557 k( 269) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033557 k( 270) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033557 k( 271) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033557 k( 272) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033557 k( 273) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033557 k( 274) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033557 k( 275) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033557 k( 276) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033557 k( 277) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033557 k( 278) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033557 k( 279) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033557 k( 280) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033557 k( 281) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033557 k( 282) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033557 k( 283) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033557 k( 284) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033557 k( 285) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033557 k( 286) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033557 k( 287) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033557 k( 288) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033557 k( 289) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033557 k( 290) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033557 k( 291) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033557 k( 292) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033557 k( 293) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033557 k( 294) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033557 k( 295) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033557 k( 296) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033557 k( 297) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033557 k( 298) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033557 Dense grid: 45025 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 22647 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.12 Mb ( 174, 46) NL pseudopotentials 0.15 Mb ( 87, 110) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.00 Mb ( 286) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.49 Mb ( 174, 184) Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.15 Mb ( 110, 2, 46) Check: negative/imaginary core charge= -0.000001 0.000000 The potential is recalculated from file : ./KFeF3.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 3.1 secs Computing kpt #: 2 total cpu time spent up to now is 3.4 secs Computing kpt #: 3 total cpu time spent up to now is 3.6 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.2 secs Computing kpt #: 6 total cpu time spent up to now is 4.6 secs Computing kpt #: 7 total cpu time spent up to now is 5.0 secs Computing kpt #: 8 total cpu time spent up to now is 5.4 secs Computing kpt #: 9 total cpu time spent up to now is 5.8 secs Computing kpt #: 10 total cpu time spent up to now is 6.2 secs Computing kpt #: 11 total cpu time spent up to now is 6.7 secs Computing kpt #: 12 total cpu time spent up to now is 7.1 secs Computing kpt #: 13 total cpu time spent up to now is 7.5 secs Computing kpt #: 14 total cpu time spent up to now is 7.9 secs Computing kpt #: 15 total cpu time spent up to now is 8.4 secs Computing kpt #: 16 total cpu time spent up to now is 8.8 secs Computing kpt #: 17 total cpu time spent up to now is 9.2 secs Computing kpt #: 18 total cpu time spent up to now is 9.6 secs Computing kpt #: 19 total cpu time spent up to now is 10.0 secs Computing kpt #: 20 total cpu time spent up to now is 10.4 secs Computing kpt #: 21 total cpu time spent up to now is 10.8 secs Computing kpt #: 22 total cpu time spent up to now is 11.1 secs Computing kpt #: 23 total cpu time spent up to now is 11.4 secs Computing kpt #: 24 total cpu time spent up to now is 11.7 secs Computing kpt #: 25 total cpu time spent up to now is 12.0 secs Computing kpt #: 26 total cpu time spent up to now is 12.2 secs Computing kpt #: 27 total cpu time spent up to now is 12.5 secs Computing kpt #: 28 total cpu time spent up to now is 12.8 secs Computing kpt #: 29 total cpu time spent up to now is 13.0 secs Computing kpt #: 30 total cpu time spent up to now is 13.2 secs Computing kpt #: 31 total cpu time spent up to now is 13.5 secs Computing kpt #: 32 total cpu time spent up to now is 13.7 secs Computing kpt #: 33 total cpu time spent up to now is 13.9 secs Computing kpt #: 34 total cpu time spent up to now is 14.1 secs Computing kpt #: 35 total cpu time spent up to now is 14.3 secs Computing kpt #: 36 total cpu time spent up to now is 14.5 secs Computing kpt #: 37 total cpu time spent up to now is 14.8 secs Computing kpt #: 38 total cpu time spent up to now is 15.0 secs Computing kpt #: 39 total cpu time spent up to now is 15.2 secs Computing kpt #: 40 total cpu time spent up to now is 15.4 secs Computing kpt #: 41 total cpu time spent up to now is 15.6 secs Computing kpt #: 42 total cpu time spent up to now is 15.8 secs Computing kpt #: 43 total cpu time spent up to now is 16.0 secs Computing kpt #: 44 total cpu time spent up to now is 16.2 secs Computing kpt #: 45 total cpu time spent up to now is 16.4 secs Computing kpt #: 46 total cpu time spent up to now is 16.6 secs Computing kpt #: 47 total cpu time spent up to now is 16.8 secs Computing kpt #: 48 total cpu time spent up to now is 17.0 secs Computing kpt #: 49 total cpu time spent up to now is 17.2 secs Computing kpt #: 50 total cpu time spent up to now is 17.4 secs Computing kpt #: 51 total cpu time spent up to now is 17.7 secs Computing kpt #: 52 total cpu time spent up to now is 17.9 secs Computing kpt #: 53 total cpu time spent up to now is 18.1 secs Computing kpt #: 54 total cpu time spent up to now is 18.3 secs Computing kpt #: 55 total cpu time spent up to now is 18.5 secs Computing kpt #: 56 total cpu time spent up to now is 18.7 secs Computing kpt #: 57 total cpu time spent up to now is 19.0 secs Computing kpt #: 58 total cpu time spent up to now is 19.2 secs Computing kpt #: 59 total cpu time spent up to now is 19.4 secs Computing kpt #: 60 total cpu time spent up to now is 19.6 secs Computing kpt #: 61 total cpu time spent up to now is 19.9 secs Computing kpt #: 62 total cpu time spent up to now is 20.1 secs Computing kpt #: 63 total cpu time spent up to now is 20.3 secs Computing kpt #: 64 total cpu time spent up to now is 20.5 secs Computing kpt #: 65 total cpu time spent up to now is 20.8 secs Computing kpt #: 66 total cpu time spent up to now is 21.0 secs Computing kpt #: 67 total cpu time spent up to now is 21.2 secs Computing kpt #: 68 total cpu time spent up to now is 21.5 secs Computing kpt #: 69 total cpu time spent up to now is 21.7 secs Computing kpt #: 70 total cpu time spent up to now is 22.0 secs Computing kpt #: 71 total cpu time spent up to now is 22.2 secs Computing kpt #: 72 total cpu time spent up to now is 22.4 secs Computing kpt #: 73 total cpu time spent up to now is 22.7 secs Computing kpt #: 74 total cpu time spent up to now is 22.9 secs Computing kpt #: 75 total cpu time spent up to now is 23.2 secs Computing kpt #: 76 total cpu time spent up to now is 23.4 secs Computing kpt #: 77 total cpu time spent up to now is 23.7 secs Computing kpt #: 78 total cpu time spent up to now is 24.0 secs Computing kpt #: 79 total cpu time spent up to now is 24.3 secs Computing kpt #: 80 total cpu time spent up to now is 24.5 secs Computing kpt #: 81 total cpu time spent up to now is 24.8 secs Computing kpt #: 82 total cpu time spent up to now is 25.1 secs Computing kpt #: 83 total cpu time spent up to now is 25.3 secs Computing kpt #: 84 total cpu time spent up to now is 25.6 secs Computing kpt #: 85 total cpu time spent up to now is 25.9 secs Computing kpt #: 86 total cpu time spent up to now is 26.2 secs Computing kpt #: 87 total cpu time spent up to now is 26.4 secs Computing kpt #: 88 total cpu time spent up to now is 26.7 secs Computing kpt #: 89 total cpu time spent up to now is 26.9 secs Computing kpt #: 90 total cpu time spent up to now is 27.1 secs Computing kpt #: 91 total cpu time spent up to now is 27.4 secs Computing kpt #: 92 total cpu time spent up to now is 27.7 secs Computing kpt #: 93 total cpu time spent up to now is 27.9 secs Computing kpt #: 94 total cpu time spent up to now is 28.2 secs Computing kpt #: 95 total cpu time spent up to now is 28.5 secs Computing kpt #: 96 total cpu time spent up to now is 28.7 secs Computing kpt #: 97 total cpu time spent up to now is 29.0 secs Computing kpt #: 98 total cpu time spent up to now is 29.3 secs Computing kpt #: 99 total cpu time spent up to now is 29.6 secs Computing kpt #: 100 total cpu time spent up to now is 29.9 secs Computing kpt #: 101 total cpu time spent up to now is 30.2 secs Computing kpt #: 102 total cpu time spent up to now is 30.4 secs Computing kpt #: 103 total cpu time spent up to now is 30.8 secs Computing kpt #: 104 total cpu time spent up to now is 31.1 secs Computing kpt #: 105 total cpu time spent up to now is 31.4 secs Computing kpt #: 106 total cpu time spent up to now is 31.7 secs Computing kpt #: 107 total cpu time spent up to now is 32.0 secs Computing kpt #: 108 total cpu time spent up to now is 32.3 secs Computing kpt #: 109 total cpu time spent up to now is 32.6 secs Computing kpt #: 110 total cpu time spent up to now is 33.0 secs Computing kpt #: 111 total cpu time spent up to now is 33.3 secs Computing kpt #: 112 total cpu time spent up to now is 33.6 secs Computing kpt #: 113 total cpu time spent up to now is 34.0 secs Computing kpt #: 114 total cpu time spent up to now is 34.3 secs Computing kpt #: 115 total cpu time spent up to now is 34.7 secs Computing kpt #: 116 total cpu time spent up to now is 35.0 secs Computing kpt #: 117 total cpu time spent up to now is 35.4 secs Computing kpt #: 118 total cpu time spent up to now is 35.7 secs Computing kpt #: 119 total cpu time spent up to now is 36.1 secs Computing kpt #: 120 total cpu time spent up to now is 36.5 secs Computing kpt #: 121 total cpu time spent up to now is 36.8 secs Computing kpt #: 122 total cpu time spent up to now is 37.2 secs Computing kpt #: 123 total cpu time spent up to now is 37.6 secs Computing kpt #: 124 total cpu time spent up to now is 37.9 secs Computing kpt #: 125 total cpu time spent up to now is 38.3 secs Computing kpt #: 126 total cpu time spent up to now is 38.7 secs Computing kpt #: 127 total cpu time spent up to now is 39.2 secs Computing kpt #: 128 total cpu time spent up to now is 39.5 secs Computing kpt #: 129 total cpu time spent up to now is 39.8 secs Computing kpt #: 130 total cpu time spent up to now is 40.1 secs Computing kpt #: 131 total cpu time spent up to now is 40.4 secs Computing kpt #: 132 total cpu time spent up to now is 40.6 secs Computing kpt #: 133 total cpu time spent up to now is 40.8 secs Computing kpt #: 134 total cpu time spent up to now is 41.0 secs Computing kpt #: 135 total cpu time spent up to now is 41.3 secs Computing kpt #: 136 total cpu time spent up to now is 41.5 secs Computing kpt #: 137 total cpu time spent up to now is 41.7 secs Computing kpt #: 138 total cpu time spent up to now is 41.9 secs Computing kpt #: 139 total cpu time spent up to now is 42.2 secs Computing kpt #: 140 total cpu time spent up to now is 42.4 secs Computing kpt #: 141 total cpu time spent up to now is 42.6 secs Computing kpt #: 142 total cpu time spent up to now is 42.8 secs Computing kpt #: 143 total cpu time spent up to now is 43.1 secs Computing kpt #: 144 total cpu time spent up to now is 43.3 secs Computing kpt #: 145 total cpu time spent up to now is 43.5 secs Computing kpt #: 146 total cpu time spent up to now is 43.7 secs Computing kpt #: 147 total cpu time spent up to now is 44.0 secs Computing kpt #: 148 total cpu time spent up to now is 44.2 secs Computing kpt #: 149 total cpu time spent up to now is 44.4 secs Computing kpt #: 150 total cpu time spent up to now is 44.7 secs Computing kpt #: 151 total cpu time spent up to now is 45.3 secs Computing kpt #: 152 total cpu time spent up to now is 45.5 secs Computing kpt #: 153 total cpu time spent up to now is 45.7 secs Computing kpt #: 154 total cpu time spent up to now is 45.9 secs Computing kpt #: 155 total cpu time spent up to now is 46.2 secs Computing kpt #: 156 total cpu time spent up to now is 46.4 secs Computing kpt #: 157 total cpu time spent up to now is 46.7 secs Computing kpt #: 158 total cpu time spent up to now is 46.9 secs Computing kpt #: 159 total cpu time spent up to now is 47.2 secs Computing kpt #: 160 total cpu time spent up to now is 47.4 secs Computing kpt #: 161 total cpu time spent up to now is 47.7 secs Computing kpt #: 162 total cpu time spent up to now is 47.9 secs Computing kpt #: 163 total cpu time spent up to now is 48.2 secs Computing kpt #: 164 total cpu time spent up to now is 48.5 secs Computing kpt #: 165 total cpu time spent up to now is 48.8 secs Computing kpt #: 166 total cpu time spent up to now is 49.1 secs Computing kpt #: 167 total cpu time spent up to now is 49.5 secs Computing kpt #: 168 total cpu time spent up to now is 49.9 secs Computing kpt #: 169 total cpu time spent up to now is 50.2 secs Computing kpt #: 170 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 51.1 secs Computing kpt #: 171 total cpu time spent up to now is 51.6 secs Computing kpt #: 172 total cpu time spent up to now is 52.1 secs Computing kpt #: 173 total cpu time spent up to now is 52.5 secs Computing kpt #: 174 total cpu time spent up to now is 53.0 secs Computing kpt #: 175 total cpu time spent up to now is 53.5 secs Computing kpt #: 176 total cpu time spent up to now is 53.9 secs Computing kpt #: 177 total cpu time spent up to now is 54.4 secs Computing kpt #: 178 total cpu time spent up to now is 54.9 secs Computing kpt #: 179 total cpu time spent up to now is 55.3 secs Computing kpt #: 180 total cpu time spent up to now is 55.8 secs Computing kpt #: 181 total cpu time spent up to now is 56.3 secs Computing kpt #: 182 total cpu time spent up to now is 56.7 secs Computing kpt #: 183 total cpu time spent up to now is 57.0 secs Computing kpt #: 184 total cpu time spent up to now is 57.4 secs Computing kpt #: 185 total cpu time spent up to now is 57.7 secs Computing kpt #: 186 total cpu time spent up to now is 58.0 secs Computing kpt #: 187 total cpu time spent up to now is 58.3 secs Computing kpt #: 188 total cpu time spent up to now is 58.6 secs Computing kpt #: 189 total cpu time spent up to now is 58.9 secs Computing kpt #: 190 total cpu time spent up to now is 59.2 secs Computing kpt #: 191 total cpu time spent up to now is 59.5 secs Computing kpt #: 192 total cpu time spent up to now is 59.8 secs Computing kpt #: 193 total cpu time spent up to now is 60.1 secs Computing kpt #: 194 total cpu time spent up to now is 60.4 secs Computing kpt #: 195 total cpu time spent up to now is 60.6 secs Computing kpt #: 196 total cpu time spent up to now is 60.9 secs Computing kpt #: 197 total cpu time spent up to now is 61.2 secs Computing kpt #: 198 total cpu time spent up to now is 61.5 secs Computing kpt #: 199 total cpu time spent up to now is 61.8 secs Computing kpt #: 200 total cpu time spent up to now is 62.1 secs Computing kpt #: 201 total cpu time spent up to now is 62.4 secs Computing kpt #: 202 total cpu time spent up to now is 62.6 secs Computing kpt #: 203 total cpu time spent up to now is 62.9 secs Computing kpt #: 204 total cpu time spent up to now is 63.2 secs Computing kpt #: 205 total cpu time spent up to now is 63.5 secs Computing kpt #: 206 total cpu time spent up to now is 63.8 secs Computing kpt #: 207 total cpu time spent up to now is 64.0 secs Computing kpt #: 208 total cpu time spent up to now is 64.3 secs Computing kpt #: 209 total cpu time spent up to now is 64.6 secs Computing kpt #: 210 total cpu time spent up to now is 64.9 secs Computing kpt #: 211 total cpu time spent up to now is 65.2 secs Computing kpt #: 212 total cpu time spent up to now is 65.5 secs Computing kpt #: 213 total cpu time spent up to now is 65.8 secs Computing kpt #: 214 total cpu time spent up to now is 66.1 secs Computing kpt #: 215 total cpu time spent up to now is 66.4 secs Computing kpt #: 216 total cpu time spent up to now is 66.6 secs Computing kpt #: 217 total cpu time spent up to now is 66.9 secs Computing kpt #: 218 total cpu time spent up to now is 67.2 secs Computing kpt #: 219 total cpu time spent up to now is 67.5 secs Computing kpt #: 220 total cpu time spent up to now is 67.8 secs Computing kpt #: 221 total cpu time spent up to now is 68.1 secs Computing kpt #: 222 total cpu time spent up to now is 68.3 secs Computing kpt #: 223 total cpu time spent up to now is 68.6 secs Computing kpt #: 224 total cpu time spent up to now is 68.9 secs Computing kpt #: 225 total cpu time spent up to now is 69.2 secs Computing kpt #: 226 total cpu time spent up to now is 69.4 secs Computing kpt #: 227 total cpu time spent up to now is 69.6 secs Computing kpt #: 228 total cpu time spent up to now is 69.9 secs Computing kpt #: 229 total cpu time spent up to now is 70.1 secs Computing kpt #: 230 total cpu time spent up to now is 70.4 secs Computing kpt #: 231 total cpu time spent up to now is 70.6 secs Computing kpt #: 232 total cpu time spent up to now is 70.8 secs Computing kpt #: 233 total cpu time spent up to now is 71.0 secs Computing kpt #: 234 total cpu time spent up to now is 71.3 secs Computing kpt #: 235 total cpu time spent up to now is 71.5 secs Computing kpt #: 236 total cpu time spent up to now is 71.7 secs Computing kpt #: 237 total cpu time spent up to now is 71.9 secs Computing kpt #: 238 total cpu time spent up to now is 72.1 secs Computing kpt #: 239 total cpu time spent up to now is 72.4 secs Computing kpt #: 240 total cpu time spent up to now is 72.6 secs Computing kpt #: 241 total cpu time spent up to now is 72.8 secs Computing kpt #: 242 total cpu time spent up to now is 73.0 secs Computing kpt #: 243 total cpu time spent up to now is 73.2 secs Computing kpt #: 244 total cpu time spent up to now is 73.4 secs Computing kpt #: 245 total cpu time spent up to now is 73.7 secs Computing kpt #: 246 total cpu time spent up to now is 73.9 secs Computing kpt #: 247 total cpu time spent up to now is 74.1 secs Computing kpt #: 248 total cpu time spent up to now is 74.3 secs Computing kpt #: 249 total cpu time spent up to now is 74.5 secs Computing kpt #: 250 total cpu time spent up to now is 74.7 secs Computing kpt #: 251 total cpu time spent up to now is 74.9 secs Computing kpt #: 252 total cpu time spent up to now is 75.1 secs Computing kpt #: 253 total cpu time spent up to now is 75.4 secs Computing kpt #: 254 total cpu time spent up to now is 75.6 secs Computing kpt #: 255 total cpu time spent up to now is 75.8 secs Computing kpt #: 256 total cpu time spent up to now is 76.0 secs Computing kpt #: 257 total cpu time spent up to now is 76.2 secs Computing kpt #: 258 total cpu time spent up to now is 76.4 secs Computing kpt #: 259 total cpu time spent up to now is 76.6 secs Computing kpt #: 260 total cpu time spent up to now is 76.9 secs Computing kpt #: 261 total cpu time spent up to now is 77.2 secs Computing kpt #: 262 total cpu time spent up to now is 77.5 secs Computing kpt #: 263 total cpu time spent up to now is 77.7 secs Computing kpt #: 264 total cpu time spent up to now is 78.1 secs Computing kpt #: 265 total cpu time spent up to now is 78.4 secs Computing kpt #: 266 total cpu time spent up to now is 78.8 secs Computing kpt #: 267 total cpu time spent up to now is 79.4 secs Computing kpt #: 268 total cpu time spent up to now is 80.4 secs Computing kpt #: 269 total cpu time spent up to now is 81.0 secs Computing kpt #: 270 total cpu time spent up to now is 81.4 secs Computing kpt #: 271 total cpu time spent up to now is 81.8 secs Computing kpt #: 272 total cpu time spent up to now is 82.5 secs Computing kpt #: 273 total cpu time spent up to now is 82.9 secs Computing kpt #: 274 total cpu time spent up to now is 83.3 secs Computing kpt #: 275 total cpu time spent up to now is 83.8 secs Computing kpt #: 276 total cpu time spent up to now is 84.1 secs Computing kpt #: 277 total cpu time spent up to now is 84.4 secs Computing kpt #: 278 total cpu time spent up to now is 84.7 secs Computing kpt #: 279 total cpu time spent up to now is 85.0 secs Computing kpt #: 280 total cpu time spent up to now is 85.3 secs Computing kpt #: 281 total cpu time spent up to now is 85.6 secs Computing kpt #: 282 total cpu time spent up to now is 85.9 secs Computing kpt #: 283 total cpu time spent up to now is 86.2 secs Computing kpt #: 284 total cpu time spent up to now is 86.5 secs Computing kpt #: 285 total cpu time spent up to now is 86.8 secs Computing kpt #: 286 total cpu time spent up to now is 87.1 secs Computing kpt #: 287 total cpu time spent up to now is 87.4 secs Computing kpt #: 288 total cpu time spent up to now is 87.7 secs Computing kpt #: 289 total cpu time spent up to now is 88.0 secs Computing kpt #: 290 total cpu time spent up to now is 88.3 secs Computing kpt #: 291 total cpu time spent up to now is 88.6 secs Computing kpt #: 292 total cpu time spent up to now is 88.9 secs Computing kpt #: 293 total cpu time spent up to now is 89.2 secs Computing kpt #: 294 total cpu time spent up to now is 89.4 secs Computing kpt #: 295 total cpu time spent up to now is 89.7 secs Computing kpt #: 296 total cpu time spent up to now is 90.0 secs Computing kpt #: 297 total cpu time spent up to now is 90.3 secs Computing kpt #: 298 total cpu time spent up to now is 90.6 secs ethr = 2.63E-08, avg # of iterations = 25.5 total cpu time spent up to now is 90.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -23.5764 -23.5764 -17.9775 -17.9775 -17.5006 -17.5006 -17.5006 -17.5006 -7.2315 -7.2315 -6.9684 -6.9684 -6.9684 -6.9684 -0.2721 -0.2721 -0.2651 -0.2651 -0.2651 -0.2651 1.4212 1.4212 1.4212 1.4212 1.4507 1.4507 1.5485 1.5485 1.6153 1.6153 1.6153 1.6153 5.3885 5.3885 5.3885 5.3885 5.4818 5.4818 6.0722 6.0722 6.0722 6.0722 8.6875 8.6875 12.2736 12.2736 k = 0.0000 0.0128-0.0000 ( 2801 PWs) bands (ev): -23.5764 -23.5764 -17.9773 -17.9773 -17.5007 -17.5007 -17.5006 -17.5006 -7.2314 -7.2314 -6.9684 -6.9684 -6.9684 -6.9684 -0.2723 -0.2723 -0.2656 -0.2656 -0.2649 -0.2649 1.4207 1.4207 1.4208 1.4208 1.4503 1.4503 1.5476 1.5476 1.6138 1.6138 1.6148 1.6148 5.3888 5.3888 5.3894 5.3894 5.4824 5.4824 6.0722 6.0722 6.0741 6.0741 8.6903 8.6903 12.2749 12.2751 k = 0.0000 0.0256-0.0000 ( 2825 PWs) bands (ev): -23.5763 -23.5763 -17.9768 -17.9768 -17.5011 -17.5011 -17.5006 -17.5006 -7.2314 -7.2314 -6.9684 -6.9684 -6.9682 -6.9682 -0.2735 -0.2735 -0.2666 -0.2666 -0.2645 -0.2645 1.4191 1.4191 1.4197 1.4197 1.4489 1.4489 1.5448 1.5448 1.6097 1.6097 1.6136 1.6136 5.3896 5.3896 5.3919 5.3919 5.4841 5.4841 6.0723 6.0723 6.0797 6.0797 8.6987 8.6987 12.2790 12.2795 k = 0.0000 0.0385-0.0000 ( 2833 PWs) bands (ev): -23.5762 -23.5762 -17.9759 -17.9759 -17.5017 -17.5017 -17.5006 -17.5006 -7.2313 -7.2313 -6.9684 -6.9684 -6.9680 -6.9680 -0.2766 -0.2766 -0.2670 -0.2670 -0.2637 -0.2637 1.4165 1.4165 1.4179 1.4179 1.4467 1.4467 1.5399 1.5399 1.6032 1.6032 1.6116 1.6116 5.3910 5.3910 5.3961 5.3961 5.4870 5.4870 6.0723 6.0723 6.0892 6.0892 8.7128 8.7128 12.2856 12.2864 k = 0.0000 0.0513-0.0000 ( 2841 PWs) bands (ev): -23.5760 -23.5760 -17.9748 -17.9748 -17.5025 -17.5025 -17.5005 -17.5005 -7.2311 -7.2311 -6.9684 -6.9684 -6.9676 -6.9676 -0.2820 -0.2820 -0.2664 -0.2664 -0.2626 -0.2626 1.4129 1.4129 1.4153 1.4153 1.4437 1.4437 1.5325 1.5325 1.5949 1.5949 1.6088 1.6088 5.3928 5.3928 5.4021 5.4021 5.4913 5.4913 6.0724 6.0724 6.1021 6.1021 8.7325 8.7325 12.2938 12.2945 k = 0.0000 0.0641-0.0000 ( 2841 PWs) bands (ev): -23.5758 -23.5758 -17.9732 -17.9732 -17.5035 -17.5035 -17.5005 -17.5005 -7.2308 -7.2308 -6.9683 -6.9683 -6.9671 -6.9671 -0.2894 -0.2894 -0.2651 -0.2651 -0.2612 -0.2612 1.4081 1.4081 1.4120 1.4120 1.4398 1.4398 1.5220 1.5220 1.5857 1.5857 1.6053 1.6053 5.3950 5.3950 5.4098 5.4098 5.4970 5.4970 6.0725 6.0725 6.1185 6.1185 8.7577 8.7577 12.3051 12.3051 k = 0.0000 0.0769-0.0000 ( 2841 PWs) bands (ev): -23.5755 -23.5755 -17.9714 -17.9714 -17.5047 -17.5047 -17.5004 -17.5004 -7.2305 -7.2305 -6.9682 -6.9682 -6.9665 -6.9665 -0.2986 -0.2986 -0.2634 -0.2634 -0.2595 -0.2595 1.4023 1.4023 1.4078 1.4078 1.4351 1.4351 1.5078 1.5078 1.5764 1.5764 1.6012 1.6012 5.3974 5.3974 5.4189 5.4189 5.5040 5.5040 6.0726 6.0726 6.1379 6.1379 8.7884 8.7884 12.3187 12.3187 k = 0.0000 0.0897-0.0000 ( 2849 PWs) bands (ev): -23.5752 -23.5752 -17.9693 -17.9693 -17.5061 -17.5061 -17.5003 -17.5003 -7.2301 -7.2301 -6.9681 -6.9681 -6.9658 -6.9658 -0.3093 -0.3093 -0.2612 -0.2612 -0.2575 -0.2575 1.3953 1.3953 1.4028 1.4028 1.4297 1.4297 1.4897 1.4897 1.5677 1.5677 1.5967 1.5967 5.3999 5.3999 5.4295 5.4295 5.5125 5.5125 6.0728 6.0728 6.1602 6.1602 8.8245 8.8245 12.3347 12.3347 k = 0.0000 0.1026-0.0000 ( 2849 PWs) bands (ev): -23.5748 -23.5748 -17.9668 -17.9668 -17.5077 -17.5077 -17.5002 -17.5002 -7.2297 -7.2297 -6.9679 -6.9679 -6.9650 -6.9650 -0.3216 -0.3216 -0.2587 -0.2587 -0.2551 -0.2551 1.3871 1.3871 1.3968 1.3968 1.4236 1.4236 1.4679 1.4679 1.5596 1.5596 1.5916 1.5916 5.4024 5.4024 5.4416 5.4416 5.5224 5.5224 6.0730 6.0730 6.1851 6.1851 8.8661 8.8661 12.3528 12.3528 k = 0.0000 0.1154-0.0000 ( 2849 PWs) bands (ev): -23.5744 -23.5744 -17.9641 -17.9641 -17.5095 -17.5095 -17.5000 -17.5000 -7.2292 -7.2292 -6.9678 -6.9678 -6.9641 -6.9641 -0.3353 -0.3353 -0.2559 -0.2559 -0.2525 -0.2525 1.3778 1.3778 1.3898 1.3898 1.4170 1.4170 1.4429 1.4429 1.5521 1.5521 1.5863 1.5863 5.4048 5.4048 5.4549 5.4549 5.5338 5.5338 6.0733 6.0733 6.2122 6.2122 8.9129 8.9129 12.3731 12.3731 k = 0.0000 0.1282-0.0000 ( 2849 PWs) bands (ev): -23.5739 -23.5739 -17.9610 -17.9610 -17.5116 -17.5116 -17.4999 -17.4999 -7.2287 -7.2287 -6.9676 -6.9676 -6.9631 -6.9631 -0.3503 -0.3503 -0.2528 -0.2528 -0.2496 -0.2496 1.3672 1.3672 1.3816 1.3816 1.4101 1.4101 1.4153 1.4153 1.5451 1.5451 1.5807 1.5807 5.4071 5.4071 5.4695 5.4695 5.5465 5.5465 6.0735 6.0735 6.2412 6.2412 8.9649 8.9649 12.3955 12.3955 k = 0.0000 0.1410-0.0000 ( 2849 PWs) bands (ev): -23.5734 -23.5734 -17.9577 -17.9577 -17.5138 -17.5138 -17.4997 -17.4997 -7.2281 -7.2281 -6.9674 -6.9674 -6.9620 -6.9620 -0.3666 -0.3666 -0.2493 -0.2493 -0.2465 -0.2465 1.3555 1.3555 1.3722 1.3722 1.3856 1.3856 1.4029 1.4029 1.5385 1.5385 1.5750 1.5750 5.4093 5.4093 5.4851 5.4851 5.5605 5.5605 6.0738 6.0738 6.2717 6.2717 9.0220 9.0220 12.4197 12.4197 k = 0.0000 0.1538-0.0000 ( 2849 PWs) bands (ev): -23.5729 -23.5729 -17.9542 -17.9542 -17.5162 -17.5162 -17.4995 -17.4995 -7.2276 -7.2276 -6.9672 -6.9672 -6.9609 -6.9609 -0.3840 -0.3840 -0.2456 -0.2456 -0.2430 -0.2430 1.3421 1.3421 1.3548 1.3548 1.3616 1.3616 1.3956 1.3956 1.5321 1.5321 1.5692 1.5692 5.4114 5.4114 5.5017 5.5017 5.5756 5.5756 6.0742 6.0742 6.3035 6.3035 9.0840 9.0840 12.4457 12.4457 k = 0.0000 0.1667-0.0000 ( 2849 PWs) bands (ev): -23.5723 -23.5723 -17.9504 -17.9504 -17.5187 -17.5187 -17.4993 -17.4993 -7.2269 -7.2269 -6.9670 -6.9670 -6.9597 -6.9597 -0.4025 -0.4025 -0.2416 -0.2416 -0.2394 -0.2394 1.3194 1.3194 1.3310 1.3310 1.3498 1.3498 1.3882 1.3882 1.5260 1.5260 1.5634 1.5634 5.4133 5.4133 5.5192 5.5192 5.5918 5.5918 6.0745 6.0745 6.3362 6.3362 9.1507 9.1507 12.4732 12.4732 k = 0.0000 0.1795-0.0000 ( 2829 PWs) bands (ev): -23.5717 -23.5717 -17.9464 -17.9464 -17.5214 -17.5214 -17.4992 -17.4992 -7.2262 -7.2262 -6.9667 -6.9667 -6.9584 -6.9584 -0.4219 -0.4219 -0.2373 -0.2373 -0.2355 -0.2355 1.2864 1.2864 1.3156 1.3156 1.3369 1.3369 1.3807 1.3807 1.5202 1.5202 1.5576 1.5576 5.4152 5.4152 5.5375 5.5375 5.6089 5.6089 6.0749 6.0749 6.3695 6.3695 9.2220 9.2220 12.5023 12.5023 k = 0.0000 0.1923-0.0000 ( 2825 PWs) bands (ev): -23.5711 -23.5711 -17.9421 -17.9421 -17.5243 -17.5243 -17.4989 -17.4989 -7.2256 -7.2256 -6.9664 -6.9664 -6.9571 -6.9571 -0.4421 -0.4421 -0.2328 -0.2328 -0.2314 -0.2314 1.2522 1.2522 1.3001 1.3001 1.3231 1.3231 1.3732 1.3732 1.5145 1.5145 1.5519 1.5519 5.4170 5.4170 5.5562 5.5562 5.6267 5.6267 6.0753 6.0753 6.4031 6.4031 9.2978 9.2978 12.5326 12.5326 k = 0.0000 0.2051-0.0000 ( 2817 PWs) bands (ev): -23.5705 -23.5705 -17.9378 -17.9378 -17.5273 -17.5273 -17.4987 -17.4987 -7.2249 -7.2249 -6.9662 -6.9662 -6.9557 -6.9557 -0.4629 -0.4629 -0.2281 -0.2281 -0.2271 -0.2271 1.2175 1.2175 1.2839 1.2839 1.3084 1.3084 1.3656 1.3656 1.5090 1.5090 1.5463 1.5463 5.4186 5.4186 5.5756 5.5756 5.6451 5.6451 6.0757 6.0757 6.4368 6.4368 9.3777 9.3777 12.5641 12.5752 k = 0.0000 0.2179-0.0000 ( 2817 PWs) bands (ev): -23.5699 -23.5699 -17.9332 -17.9332 -17.5304 -17.5304 -17.4985 -17.4985 -7.2242 -7.2242 -6.9659 -6.9659 -6.9543 -6.9543 -0.4842 -0.4842 -0.2231 -0.2231 -0.2226 -0.2226 1.1828 1.1828 1.2673 1.2673 1.2930 1.2930 1.3580 1.3580 1.5037 1.5037 1.5408 1.5408 5.4202 5.4202 5.5952 5.5952 5.6639 5.6639 6.0762 6.0762 6.4702 6.4702 9.4616 9.4616 12.5965 12.6003 k = 0.0000 0.2308-0.0000 ( 2817 PWs) bands (ev): -23.5692 -23.5692 -17.9285 -17.9285 -17.5336 -17.5336 -17.4983 -17.4983 -7.2235 -7.2235 -6.9656 -6.9656 -6.9529 -6.9529 -0.5060 -0.5060 -0.2180 -0.2180 -0.2180 -0.2180 1.1482 1.1482 1.2501 1.2501 1.2771 1.2771 1.3503 1.3503 1.4986 1.4986 1.5354 1.5354 5.4217 5.4217 5.6150 5.6150 5.6830 5.6830 6.0766 6.0766 6.5032 6.5032 9.5492 9.5492 12.6231 12.6231 k = 0.0000 0.2436-0.0000 ( 2814 PWs) bands (ev): -23.5686 -23.5686 -17.9237 -17.9237 -17.5369 -17.5369 -17.4981 -17.4981 -7.2227 -7.2227 -6.9653 -6.9653 -6.9514 -6.9514 -0.5280 -0.5280 -0.2132 -0.2132 -0.2128 -0.2128 1.1142 1.1142 1.2327 1.2327 1.2608 1.2608 1.3427 1.3427 1.4937 1.4937 1.5302 1.5302 5.4231 5.4231 5.6349 5.6349 5.7022 5.7022 6.0771 6.0771 6.5357 6.5357 9.6402 9.6402 12.6428 12.6428 k = 0.0000 0.2564-0.0000 ( 2814 PWs) bands (ev): -23.5679 -23.5679 -17.9189 -17.9189 -17.5404 -17.5404 -17.4978 -17.4978 -7.2220 -7.2220 -6.9650 -6.9650 -6.9500 -6.9500 -0.5501 -0.5501 -0.2083 -0.2083 -0.2074 -0.2074 1.0808 1.0808 1.2150 1.2150 1.2442 1.2442 1.3352 1.3352 1.4889 1.4889 1.5252 1.5252 5.4245 5.4245 5.6547 5.6547 5.7215 5.7215 6.0776 6.0776 6.5673 6.5673 9.7345 9.7345 12.6586 12.6586 k = 0.0000 0.2692-0.0000 ( 2810 PWs) bands (ev): -23.5672 -23.5672 -17.9139 -17.9139 -17.5438 -17.5438 -17.4976 -17.4976 -7.2213 -7.2213 -6.9647 -6.9647 -6.9486 -6.9486 -0.5722 -0.5722 -0.2034 -0.2034 -0.2019 -0.2019 1.0483 1.0483 1.1973 1.1973 1.2275 1.2275 1.3277 1.3277 1.4844 1.4844 1.5204 1.5204 5.4258 5.4258 5.6744 5.6744 5.7406 5.7406 6.0781 6.0781 6.5980 6.5980 9.8318 9.8318 12.6698 12.6699 k = 0.0000 0.2821-0.0000 ( 2818 PWs) bands (ev): -23.5666 -23.5666 -17.9089 -17.9089 -17.5474 -17.5474 -17.4974 -17.4974 -7.2206 -7.2206 -6.9644 -6.9644 -6.9472 -6.9472 -0.5942 -0.5942 -0.1984 -0.1984 -0.1964 -0.1964 1.0168 1.0168 1.1797 1.1797 1.2108 1.2108 1.3203 1.3203 1.4800 1.4800 1.5157 1.5157 5.4270 5.4270 5.6938 5.6938 5.7595 5.7595 6.0786 6.0786 6.6275 6.6275 9.9317 9.9317 12.6757 12.6757 k = 0.0000 0.2949-0.0000 ( 2814 PWs) bands (ev): -23.5659 -23.5659 -17.9039 -17.9039 -17.5509 -17.5509 -17.4972 -17.4972 -7.2200 -7.2200 -6.9640 -6.9640 -6.9458 -6.9458 -0.6158 -0.6158 -0.1934 -0.1934 -0.1908 -0.1908 0.9865 0.9865 1.1622 1.1622 1.1942 1.1942 1.3131 1.3131 1.4757 1.4757 1.5112 1.5112 5.4282 5.4282 5.7128 5.7128 5.7780 5.7780 6.0792 6.0792 6.6560 6.6560 10.0340 10.0340 12.6755 12.6755 k = 0.0000 0.3077-0.0000 ( 2810 PWs) bands (ev): -23.5653 -23.5653 -17.8990 -17.8990 -17.5544 -17.5544 -17.4970 -17.4970 -7.2193 -7.2193 -6.9637 -6.9637 -6.9444 -6.9444 -0.6369 -0.6369 -0.1884 -0.1884 -0.1853 -0.1853 0.9575 0.9575 1.1450 1.1450 1.1779 1.1779 1.3061 1.3061 1.4717 1.4717 1.5070 1.5070 5.4294 5.4294 5.7313 5.7313 5.7960 5.7960 6.0798 6.0798 6.6830 6.6830 10.1384 10.1384 12.6687 12.6687 k = 0.0000 0.3205-0.0000 ( 2814 PWs) bands (ev): -23.5647 -23.5647 -17.8941 -17.8941 -17.5580 -17.5580 -17.4968 -17.4968 -7.2187 -7.2187 -6.9634 -6.9634 -6.9431 -6.9431 -0.6574 -0.6574 -0.1835 -0.1835 -0.1798 -0.1798 0.9299 0.9299 1.1283 1.1283 1.1620 1.1620 1.2993 1.2993 1.4679 1.4679 1.5029 1.5029 5.4304 5.4304 5.7491 5.7491 5.8133 5.8133 6.0804 6.0804 6.7087 6.7087 10.2447 10.2447 12.6548 12.6548 k = 0.0000 0.3333-0.0000 ( 2806 PWs) bands (ev): -23.5641 -23.5641 -17.8893 -17.8893 -17.5614 -17.5614 -17.4966 -17.4966 -7.2181 -7.2181 -6.9631 -6.9631 -6.9418 -6.9418 -0.6771 -0.6771 -0.1786 -0.1786 -0.1744 -0.1744 0.9039 0.9039 1.1121 1.1121 1.1466 1.1466 1.2928 1.2928 1.4643 1.4643 1.4991 1.4991 5.4315 5.4315 5.7662 5.7662 5.8300 5.8300 6.0810 6.0810 6.7329 6.7329 10.3525 10.3525 12.6335 12.6335 k = 0.0000 0.3462-0.0000 ( 2818 PWs) bands (ev): -23.5636 -23.5636 -17.8847 -17.8847 -17.5649 -17.5649 -17.4964 -17.4964 -7.2175 -7.2175 -6.9628 -6.9628 -6.9406 -6.9406 -0.6960 -0.6960 -0.1739 -0.1739 -0.1691 -0.1691 0.8795 0.8795 1.0966 1.0966 1.1318 1.1318 1.2867 1.2867 1.4609 1.4609 1.4955 1.4955 5.4324 5.4324 5.7825 5.7825 5.8457 5.8457 6.0816 6.0816 6.7554 6.7554 10.4615 10.4615 12.6046 12.6046 k = 0.0000 0.3590-0.0000 ( 2822 PWs) bands (ev): -23.5630 -23.5630 -17.8802 -17.8802 -17.5682 -17.5682 -17.4962 -17.4962 -7.2170 -7.2170 -6.9626 -6.9626 -6.9394 -6.9394 -0.7138 -0.7138 -0.1694 -0.1694 -0.1641 -0.1641 0.8568 0.8568 1.0818 1.0818 1.1178 1.1178 1.2809 1.2809 1.4577 1.4577 1.4921 1.4921 5.4333 5.4333 5.7978 5.7978 5.8605 5.8605 6.0822 6.0822 6.7764 6.7764 10.5715 10.5715 12.5683 12.5683 k = 0.0000 0.3718-0.0000 ( 2830 PWs) bands (ev): -23.5626 -23.5626 -17.8759 -17.8759 -17.5713 -17.5713 -17.4961 -17.4961 -7.2165 -7.2165 -6.9623 -6.9623 -6.9383 -6.9383 -0.7306 -0.7306 -0.1651 -0.1651 -0.1592 -0.1592 0.8359 0.8359 1.0679 1.0679 1.1046 1.1046 1.2754 1.2754 1.4548 1.4548 1.4890 1.4890 5.4341 5.4341 5.8120 5.8120 5.8742 5.8742 6.0829 6.0829 6.7957 6.7957 10.6821 10.6821 12.5245 12.5245 k = 0.0000 0.3846-0.0000 ( 2830 PWs) bands (ev): -23.5621 -23.5621 -17.8719 -17.8719 -17.5743 -17.5743 -17.4959 -17.4959 -7.2160 -7.2160 -6.9621 -6.9621 -6.9373 -6.9373 -0.7460 -0.7460 -0.1610 -0.1610 -0.1547 -0.1547 0.8168 0.8168 1.0550 1.0550 1.0923 1.0923 1.2704 1.2704 1.4521 1.4521 1.4862 1.4862 5.4348 5.4348 5.8252 5.8252 5.8869 5.8869 6.0835 6.0835 6.8133 6.8133 10.7931 10.7931 12.4735 12.4735 k = 0.0000 0.3974-0.0000 ( 2826 PWs) bands (ev): -23.5617 -23.5617 -17.8681 -17.8681 -17.5771 -17.5771 -17.4958 -17.4958 -7.2156 -7.2156 -6.9618 -6.9618 -6.9364 -6.9364 -0.7602 -0.7602 -0.1572 -0.1572 -0.1504 -0.1504 0.7996 0.7996 1.0431 1.0431 1.0810 1.0810 1.2659 1.2659 1.4496 1.4496 1.4836 1.4836 5.4355 5.4355 5.8372 5.8372 5.8984 5.8984 6.0842 6.0842 6.8292 6.8292 10.9042 10.9042 12.4157 12.4157 k = 0.0000 0.4103-0.0000 ( 2826 PWs) bands (ev): -23.5613 -23.5613 -17.8647 -17.8647 -17.5797 -17.5797 -17.4956 -17.4956 -7.2152 -7.2152 -6.9616 -6.9616 -6.9356 -6.9356 -0.7729 -0.7729 -0.1538 -0.1538 -0.1466 -0.1466 0.7843 0.7843 1.0324 1.0324 1.0709 1.0709 1.2618 1.2618 1.4475 1.4475 1.4813 1.4813 5.4361 5.4361 5.8480 5.8480 5.9086 5.9086 6.0849 6.0849 6.8432 6.8432 11.0150 11.0150 12.3514 12.3514 k = 0.0000 0.4231-0.0000 ( 2826 PWs) bands (ev): -23.5610 -23.5610 -17.8616 -17.8616 -17.5820 -17.5820 -17.4955 -17.4955 -7.2149 -7.2149 -6.9614 -6.9614 -6.9349 -6.9349 -0.7841 -0.7841 -0.1507 -0.1507 -0.1431 -0.1431 0.7711 0.7711 1.0230 1.0230 1.0619 1.0619 1.2582 1.2582 1.4456 1.4456 1.4793 1.4793 5.4367 5.4367 5.8574 5.8574 5.9176 5.9176 6.0855 6.0855 6.8555 6.8555 11.1252 11.1252 12.2812 12.2812 k = 0.0000 0.4359-0.0000 ( 2814 PWs) bands (ev): -23.5607 -23.5607 -17.8590 -17.8590 -17.5840 -17.5840 -17.4954 -17.4954 -7.2146 -7.2146 -6.9612 -6.9612 -6.9342 -6.9342 -0.7936 -0.7936 -0.1480 -0.1480 -0.1401 -0.1401 0.7598 0.7598 1.0149 1.0149 1.0542 1.0542 1.2551 1.2551 1.4439 1.4439 1.4776 1.4776 5.4372 5.4372 5.8656 5.8656 5.9253 5.9253 6.0861 6.0861 6.8659 6.8659 11.2345 11.2345 12.2053 12.2053 k = 0.0000 0.4487-0.0000 ( 2814 PWs) bands (ev): -23.5604 -23.5604 -17.8568 -17.8568 -17.5857 -17.5857 -17.4953 -17.4953 -7.2144 -7.2144 -6.9611 -6.9611 -6.9337 -6.9337 -0.8016 -0.8016 -0.1458 -0.1458 -0.1376 -0.1376 0.7505 0.7505 1.0082 1.0082 1.0478 1.0478 1.2526 1.2526 1.4426 1.4426 1.4762 1.4762 5.4376 5.4376 5.8722 5.8722 5.9315 5.9315 6.0866 6.0866 6.8745 6.8745 11.3426 11.3426 12.1244 12.1244 k = 0.0000 0.4615-0.0000 ( 2822 PWs) bands (ev): -23.5603 -23.5603 -17.8550 -17.8550 -17.5871 -17.5871 -17.4953 -17.4953 -7.2142 -7.2142 -6.9610 -6.9610 -6.9333 -6.9333 -0.8078 -0.8078 -0.1441 -0.1441 -0.1356 -0.1356 0.7432 0.7432 1.0028 1.0028 1.0427 1.0427 1.2506 1.2506 1.4415 1.4415 1.4751 1.4751 5.4379 5.4379 5.8774 5.8774 5.9364 5.9364 6.0870 6.0870 6.8811 6.8811 11.4490 11.4490 12.0390 12.0390 k = 0.0000 0.4744-0.0000 ( 2826 PWs) bands (ev): -23.5601 -23.5601 -17.8538 -17.8538 -17.5881 -17.5881 -17.4952 -17.4952 -7.2141 -7.2141 -6.9609 -6.9609 -6.9330 -6.9330 -0.8123 -0.8123 -0.1428 -0.1428 -0.1341 -0.1341 0.7380 0.7380 0.9990 0.9990 1.0391 1.0391 1.2492 1.2492 1.4408 1.4408 1.4743 1.4743 5.4381 5.4381 5.8811 5.8811 5.9398 5.9398 6.0873 6.0873 6.8859 6.8859 11.5534 11.5534 11.9496 11.9496 k = 0.0000 0.4872-0.0000 ( 2826 PWs) bands (ev): -23.5600 -23.5600 -17.8530 -17.8530 -17.5886 -17.5886 -17.4952 -17.4952 -7.2140 -7.2140 -6.9609 -6.9609 -6.9328 -6.9328 -0.8150 -0.8150 -0.1420 -0.1420 -0.1333 -0.1333 0.7349 0.7349 0.9967 0.9967 1.0369 1.0369 1.2483 1.2483 1.4403 1.4403 1.4738 1.4738 5.4382 5.4382 5.8834 5.8834 5.9419 5.9419 6.0875 6.0875 6.8888 6.8888 11.6546 11.6546 11.8572 11.8572 k = 0.0000 0.5000-0.0000 ( 2826 PWs) bands (ev): -23.5600 -23.5600 -17.8527 -17.8527 -17.5888 -17.5888 -17.4952 -17.4952 -7.2140 -7.2140 -6.9609 -6.9609 -6.9328 -6.9328 -0.8159 -0.8159 -0.1418 -0.1418 -0.1330 -0.1330 0.7339 0.7339 0.9960 0.9960 1.0362 1.0362 1.2480 1.2480 1.4402 1.4402 1.4737 1.4737 5.4382 5.4382 5.8842 5.8842 5.9426 5.9426 6.0876 6.0876 6.8897 6.8897 11.7339 11.7339 11.7809 11.7809 k = 0.0000 0.5000-0.0000 ( 2826 PWs) bands (ev): -23.5600 -23.5600 -17.8527 -17.8527 -17.5888 -17.5888 -17.4952 -17.4952 -7.2140 -7.2140 -6.9609 -6.9609 -6.9328 -6.9328 -0.8159 -0.8159 -0.1418 -0.1418 -0.1330 -0.1330 0.7339 0.7339 0.9960 0.9960 1.0362 1.0362 1.2480 1.2480 1.4402 1.4402 1.4737 1.4737 5.4382 5.4382 5.8842 5.8842 5.9426 5.9426 6.0876 6.0876 6.8897 6.8897 11.7339 11.7339 11.7809 11.7809 k = 0.0128 0.5000-0.0000 ( 2826 PWs) bands (ev): -23.5600 -23.5600 -17.8525 -17.8525 -17.5889 -17.5889 -17.4952 -17.4952 -7.2140 -7.2140 -6.9609 -6.9609 -6.9328 -6.9328 -0.8166 -0.8166 -0.1418 -0.1418 -0.1330 -0.1330 0.7304 0.7304 0.9963 0.9963 1.0360 1.0360 1.2513 1.2513 1.4394 1.4394 1.4728 1.4728 5.4391 5.4391 5.8844 5.8844 5.9429 5.9429 6.0889 6.0889 6.8909 6.8909 11.7358 11.7358 11.7817 11.7817 k = 0.0256 0.5000-0.0000 ( 2826 PWs) bands (ev): -23.5599 -23.5599 -17.8519 -17.8519 -17.5889 -17.5889 -17.4955 -17.4955 -7.2142 -7.2142 -6.9612 -6.9612 -6.9330 -6.9330 -0.8184 -0.8184 -0.1422 -0.1422 -0.1330 -0.1330 0.7202 0.7202 0.9971 0.9971 1.0354 1.0354 1.2606 1.2606 1.4369 1.4369 1.4702 1.4702 5.4415 5.4415 5.8850 5.8850 5.9439 5.9439 6.0928 6.0928 6.8943 6.8943 11.7412 11.7412 11.7843 11.7843 k = 0.0385 0.5000-0.0000 ( 2828 PWs) bands (ev): -23.5598 -23.5598 -17.8509 -17.8509 -17.5890 -17.5890 -17.4959 -17.4959 -7.2146 -7.2146 -6.9616 -6.9616 -6.9333 -6.9333 -0.8216 -0.8216 -0.1434 -0.1434 -0.1324 -0.1324 0.7041 0.7041 0.9983 0.9983 1.0347 1.0347 1.2754 1.2754 1.4329 1.4329 1.4660 1.4660 5.4456 5.4456 5.8861 5.8861 5.9454 5.9454 6.0991 6.0991 6.9001 6.9001 11.7502 11.7503 11.7885 11.7885 k = 0.0513 0.5000-0.0000 ( 2820 PWs) bands (ev): -23.5597 -23.5597 -17.8494 -17.8494 -17.5891 -17.5891 -17.4964 -17.4964 -7.2150 -7.2150 -6.9621 -6.9621 -6.9336 -6.9336 -0.8260 -0.8260 -0.1455 -0.1455 -0.1309 -0.1309 0.6831 0.6831 0.9995 0.9995 1.0341 1.0341 1.2946 1.2946 1.4273 1.4273 1.4601 1.4601 5.4513 5.4513 5.8875 5.8875 5.9476 5.9476 6.1078 6.1078 6.9082 6.9082 11.7629 11.7629 11.7943 11.7943 k = 0.0641 0.5000-0.0000 ( 2820 PWs) bands (ev): -23.5595 -23.5595 -17.8475 -17.8475 -17.5893 -17.5893 -17.4971 -17.4971 -7.2156 -7.2156 -6.9628 -6.9628 -6.9341 -6.9341 -0.8317 -0.8317 -0.1488 -0.1488 -0.1285 -0.1285 0.6582 0.6582 1.0004 1.0004 1.0339 1.0339 1.3172 1.3172 1.4203 1.4203 1.4527 1.4527 5.4585 5.4585 5.8892 5.8892 5.9504 5.9504 6.1187 6.1187 6.9188 6.9188 11.7791 11.7791 11.8019 11.8019 k = 0.0769 0.5000-0.0000 ( 2820 PWs) bands (ev): -23.5593 -23.5593 -17.8453 -17.8453 -17.5894 -17.5894 -17.4979 -17.4979 -7.2163 -7.2163 -6.9638 -6.9638 -6.9345 -6.9345 -0.8387 -0.8387 -0.1529 -0.1529 -0.1254 -0.1254 0.6303 0.6303 1.0008 1.0008 1.0343 1.0343 1.3423 1.3423 1.4119 1.4119 1.4439 1.4439 5.4672 5.4672 5.8910 5.8910 5.9538 5.9538 6.1314 6.1314 6.9320 6.9320 11.7989 11.7989 11.8111 11.8111 k = 0.0897 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5591 -23.5591 -17.8427 -17.8427 -17.5896 -17.5896 -17.4989 -17.4989 -7.2172 -7.2172 -6.9649 -6.9649 -6.9350 -6.9350 -0.8469 -0.8469 -0.1579 -0.1579 -0.1215 -0.1215 0.6002 0.6002 1.0004 1.0004 1.0355 1.0355 1.3688 1.3688 1.4025 1.4025 1.4340 1.4340 5.4772 5.4772 5.8930 5.8930 5.9580 5.9580 6.1457 6.1457 6.9477 6.9477 11.8217 11.8217 11.8224 11.8224 k = 0.1026 0.5000-0.0000 ( 2812 PWs) bands (ev): -23.5588 -23.5588 -17.8397 -17.8397 -17.5899 -17.5899 -17.5001 -17.5001 -7.2181 -7.2181 -6.9662 -6.9662 -6.9355 -6.9355 -0.8564 -0.8564 -0.1635 -0.1635 -0.1169 -0.1169 0.5685 0.5685 0.9992 0.9992 1.0377 1.0377 1.3882 1.3882 1.3994 1.3994 1.4236 1.4236 5.4887 5.4887 5.8951 5.8951 5.9628 5.9628 6.1612 6.1612 6.9661 6.9661 11.8346 11.8346 11.8488 11.8488 k = 0.1154 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5585 -23.5585 -17.8363 -17.8363 -17.5902 -17.5902 -17.5014 -17.5014 -7.2192 -7.2192 -6.9677 -6.9677 -6.9360 -6.9360 -0.8672 -0.8672 -0.1697 -0.1697 -0.1117 -0.1117 0.5357 0.5357 0.9972 0.9972 1.0407 1.0407 1.3783 1.3783 1.4072 1.4072 1.4302 1.4302 5.5013 5.5013 5.8971 5.8971 5.9684 5.9684 6.1775 6.1775 6.9872 6.9872 11.8488 11.8488 11.8789 11.8789 k = 0.1282 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5582 -23.5582 -17.8325 -17.8325 -17.5904 -17.5904 -17.5029 -17.5029 -7.2204 -7.2204 -6.9695 -6.9695 -6.9365 -6.9365 -0.8792 -0.8792 -0.1763 -0.1763 -0.1059 -0.1059 0.5022 0.5022 0.9945 0.9945 1.0444 1.0444 1.3655 1.3655 1.3952 1.3952 1.4580 1.4580 5.5151 5.5151 5.8991 5.8991 5.9747 5.9747 6.1943 6.1943 7.0109 7.0109 11.8646 11.8646 11.9123 11.9123 k = 0.1410 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5578 -23.5578 -17.8284 -17.8284 -17.5908 -17.5908 -17.5045 -17.5045 -7.2217 -7.2217 -6.9714 -6.9714 -6.9369 -6.9369 -0.8924 -0.8924 -0.1835 -0.1835 -0.0995 -0.0995 0.4683 0.4683 0.9913 0.9913 1.0486 1.0486 1.3515 1.3515 1.3816 1.3816 1.4871 1.4871 5.5299 5.5299 5.9010 5.9010 5.9818 5.9818 6.2112 6.2112 7.0375 7.0375 11.8820 11.8820 11.9489 11.9489 k = 0.1538 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5574 -23.5574 -17.8240 -17.8240 -17.5911 -17.5911 -17.5063 -17.5063 -7.2232 -7.2232 -6.9736 -6.9736 -6.9372 -6.9372 -0.9068 -0.9068 -0.1909 -0.1909 -0.0926 -0.0926 0.4343 0.4343 0.9877 0.9877 1.0534 1.0534 1.3365 1.3365 1.3674 1.3674 1.5162 1.5162 5.5457 5.5457 5.9027 5.9027 5.9896 5.9896 6.2280 6.2280 7.0667 7.0667 11.9011 11.9011 11.9887 11.9887 k = 0.1667 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5570 -23.5570 -17.8193 -17.8193 -17.5915 -17.5915 -17.5083 -17.5083 -7.2247 -7.2247 -6.9759 -6.9759 -6.9375 -6.9375 -0.9222 -0.9222 -0.1986 -0.1986 -0.0851 -0.0851 0.4003 0.4003 0.9838 0.9838 1.0585 1.0585 1.3204 1.3204 1.3531 1.3531 1.5450 1.5450 5.5622 5.5622 5.9043 5.9043 5.9981 5.9981 6.2443 6.2443 7.0983 7.0983 11.9217 11.9217 12.0316 12.0316 k = 0.1795 0.5000-0.0000 ( 2812 PWs) bands (ev): -23.5566 -23.5566 -17.8142 -17.8142 -17.5918 -17.5918 -17.5105 -17.5105 -7.2263 -7.2263 -6.9784 -6.9784 -6.9377 -6.9377 -0.9388 -0.9388 -0.2065 -0.2065 -0.0771 -0.0771 0.3667 0.3667 0.9795 0.9795 1.0640 1.0640 1.3032 1.3032 1.3390 1.3390 1.5732 1.5732 5.5795 5.5795 5.9058 5.9058 6.0073 6.0073 6.2600 6.2600 7.1324 7.1324 11.9438 11.9438 12.0775 12.0775 k = 0.1923 0.5000-0.0000 ( 2814 PWs) bands (ev): -23.5561 -23.5561 -17.8089 -17.8089 -17.5922 -17.5922 -17.5128 -17.5128 -7.2280 -7.2280 -6.9811 -6.9811 -6.9378 -6.9378 -0.9563 -0.9563 -0.2144 -0.2144 -0.0685 -0.0685 0.3335 0.3335 0.9751 0.9751 1.0697 1.0697 1.2850 1.2850 1.3253 1.3253 1.6008 1.6008 5.5974 5.5974 5.9072 5.9072 6.0170 6.0170 6.2748 6.2748 7.1685 7.1685 11.9673 11.9673 12.1263 12.1263 k = 0.2051 0.5000-0.0000 ( 2814 PWs) bands (ev): -23.5557 -23.5557 -17.8033 -17.8033 -17.5926 -17.5926 -17.5153 -17.5153 -7.2298 -7.2298 -6.9839 -6.9839 -6.9378 -6.9378 -0.9747 -0.9747 -0.2224 -0.2224 -0.0595 -0.0595 0.3009 0.3009 0.9704 0.9704 1.0756 1.0756 1.2659 1.2659 1.3122 1.3122 1.6276 1.6276 5.6157 5.6157 5.9085 5.9085 6.0272 6.0272 6.2888 6.2888 7.2064 7.2064 11.9923 11.9923 12.1778 12.1778 k = 0.2179 0.5000-0.0000 ( 2810 PWs) bands (ev): -23.5552 -23.5552 -17.7974 -17.7974 -17.5930 -17.5930 -17.5179 -17.5179 -7.2316 -7.2316 -6.9868 -6.9868 -6.9378 -6.9378 -0.9939 -0.9939 -0.2303 -0.2303 -0.0501 -0.0501 0.2689 0.2689 0.9656 0.9656 1.0816 1.0816 1.2460 1.2460 1.2996 1.2996 1.6535 1.6535 5.6343 5.6343 5.9097 5.9097 6.0378 6.0378 6.3017 6.3017 7.2458 7.2458 12.0186 12.0186 12.2319 12.2319 k = 0.2308 0.5000-0.0000 ( 2818 PWs) bands (ev): -23.5547 -23.5547 -17.7913 -17.7913 -17.5935 -17.5935 -17.5208 -17.5208 -7.2335 -7.2335 -6.9898 -6.9898 -6.9377 -6.9377 -1.0137 -1.0137 -0.2380 -0.2380 -0.0402 -0.0402 0.2378 0.2378 0.9607 0.9607 1.0877 1.0877 1.2254 1.2254 1.2877 1.2877 1.6785 1.6785 5.6530 5.6530 5.9108 5.9108 6.0488 6.0488 6.3137 6.3137 7.2863 7.2863 12.0460 12.0460 12.2886 12.2886 k = 0.2436 0.5000-0.0000 ( 2810 PWs) bands (ev): -23.5542 -23.5542 -17.7850 -17.7850 -17.5939 -17.5939 -17.5238 -17.5238 -7.2354 -7.2354 -6.9928 -6.9928 -6.9376 -6.9376 -1.0341 -1.0341 -0.2456 -0.2456 -0.0299 -0.0299 0.2076 0.2076 0.9558 0.9558 1.0938 1.0938 1.2043 1.2043 1.2765 1.2765 1.7024 1.7024 5.6719 5.6719 5.9119 5.9119 6.0601 6.0601 6.3247 6.3247 7.3275 7.3275 12.0747 12.0747 12.3476 12.3476 k = 0.2564 0.5000-0.0000 ( 2812 PWs) bands (ev): -23.5537 -23.5537 -17.7786 -17.7786 -17.5943 -17.5943 -17.5270 -17.5270 -7.2374 -7.2374 -6.9959 -6.9959 -6.9374 -6.9374 -1.0548 -1.0548 -0.2529 -0.2529 -0.0193 -0.0193 0.1784 0.1784 0.9508 0.9508 1.0999 1.0999 1.1829 1.1829 1.2660 1.2660 1.7253 1.7253 5.6907 5.6907 5.9130 5.9130 6.0716 6.0716 6.3347 6.3347 7.3692 7.3692 12.1043 12.1043 12.4087 12.4087 k = 0.2692 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5533 -23.5533 -17.7719 -17.7719 -17.5947 -17.5947 -17.5303 -17.5303 -7.2393 -7.2393 -6.9989 -6.9989 -6.9371 -6.9371 -1.0758 -1.0758 -0.2599 -0.2599 -0.0084 -0.0084 0.1502 0.1502 0.9458 0.9458 1.1057 1.1057 1.1614 1.1614 1.2562 1.2562 1.7471 1.7471 5.7092 5.7092 5.9140 5.9140 6.0832 6.0832 6.3438 6.3438 7.4109 7.4109 12.1347 12.1347 12.4719 12.4719 k = 0.2821 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5528 -23.5528 -17.7651 -17.7651 -17.5952 -17.5952 -17.5339 -17.5339 -7.2413 -7.2413 -7.0020 -7.0020 -6.9369 -6.9369 -1.0968 -1.0968 -0.2667 -0.2667 0.0028 0.0028 0.1232 0.1232 0.9409 0.9409 1.1109 1.1109 1.1404 1.1404 1.2472 1.2472 1.7678 1.7678 5.7275 5.7275 5.9150 5.9150 6.0949 6.0949 6.3520 6.3520 7.4522 7.4522 12.1659 12.1659 12.5368 12.5368 k = 0.2949 0.5000-0.0000 ( 2820 PWs) bands (ev): -23.5523 -23.5523 -17.7582 -17.7582 -17.5956 -17.5956 -17.5376 -17.5376 -7.2433 -7.2433 -7.0050 -7.0050 -6.9366 -6.9366 -1.1177 -1.1177 -0.2731 -0.2731 0.0141 0.0141 0.0975 0.0975 0.9361 0.9361 1.1104 1.1104 1.1248 1.1248 1.2389 1.2389 1.7873 1.7873 5.7452 5.7452 5.9160 5.9160 6.1065 6.1065 6.3594 6.3594 7.4928 7.4928 12.1975 12.1975 12.6034 12.6034 k = 0.3077 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5519 -23.5519 -17.7512 -17.7512 -17.5960 -17.5960 -17.5415 -17.5415 -7.2452 -7.2452 -7.0079 -7.0079 -6.9362 -6.9362 -1.1383 -1.1383 -0.2791 -0.2791 0.0255 0.0255 0.0730 0.0730 0.9314 0.9314 1.0933 1.0933 1.1260 1.1260 1.2313 1.2313 1.8056 1.8056 5.7624 5.7624 5.9171 5.9171 6.1179 6.1179 6.3662 6.3662 7.5325 7.5325 12.2294 12.2294 12.6713 12.6713 k = 0.3205 0.5000-0.0000 ( 2820 PWs) bands (ev): -23.5514 -23.5514 -17.7441 -17.7441 -17.5964 -17.5964 -17.5455 -17.5455 -7.2471 -7.2471 -7.0107 -7.0107 -6.9359 -6.9359 -1.1585 -1.1585 -0.2848 -0.2848 0.0365 0.0365 0.0503 0.0503 0.9268 0.9268 1.0726 1.0726 1.1307 1.1307 1.2244 1.2244 1.8227 1.8227 5.7789 5.7789 5.9183 5.9183 6.1291 6.1291 6.3722 6.3722 7.5709 7.5709 12.2613 12.2613 12.7402 12.7402 k = 0.3333 0.5000-0.0000 ( 2820 PWs) bands (ev): -23.5510 -23.5510 -17.7370 -17.7370 -17.5968 -17.5968 -17.5497 -17.5497 -7.2489 -7.2489 -7.0135 -7.0135 -6.9355 -6.9355 -1.1781 -1.1781 -0.2901 -0.2901 0.0275 0.0275 0.0491 0.0491 0.9224 0.9224 1.0520 1.0520 1.1356 1.1356 1.2182 1.2182 1.8387 1.8387 5.7945 5.7945 5.9195 5.9195 6.1400 6.1400 6.3776 6.3776 7.6077 7.6077 12.2931 12.2931 12.8100 12.8100 k = 0.3462 0.5000-0.0000 ( 2812 PWs) bands (ev): -23.5506 -23.5506 -17.7298 -17.7298 -17.5971 -17.5971 -17.5541 -17.5541 -7.2507 -7.2507 -7.0161 -7.0161 -6.9351 -6.9351 -1.1970 -1.1970 -0.2949 -0.2949 0.0073 0.0073 0.0603 0.0603 0.9181 0.9181 1.0317 1.0317 1.1402 1.1402 1.2128 1.2128 1.8534 1.8534 5.8092 5.8092 5.9209 5.9209 6.1505 6.1505 6.3824 6.3824 7.6427 7.6427 12.3244 12.3244 12.8802 12.8802 k = 0.3590 0.5000-0.0000 ( 2816 PWs) bands (ev): -23.5502 -23.5502 -17.7227 -17.7227 -17.5975 -17.5975 -17.5585 -17.5585 -7.2524 -7.2524 -7.0185 -7.0185 -6.9348 -6.9348 -1.2149 -1.2149 -0.2995 -0.2995 -0.0115 -0.0115 0.0714 0.0714 0.9142 0.9142 1.0122 1.0122 1.1445 1.1445 1.2081 1.2081 1.8669 1.8669 5.8226 5.8226 5.9225 5.9225 6.1604 6.1604 6.3867 6.3867 7.6756 7.6756 12.3548 12.3548 12.9504 12.9504 k = 0.3718 0.5000-0.0000 ( 2818 PWs) bands (ev): -23.5498 -23.5498 -17.7157 -17.7157 -17.5978 -17.5978 -17.5631 -17.5631 -7.2540 -7.2540 -7.0209 -7.0209 -6.9344 -6.9344 -1.2318 -1.2318 -0.3036 -0.3036 -0.0288 -0.0288 0.0822 0.0822 0.9104 0.9104 0.9936 0.9936 1.1484 1.1484 1.2040 1.2040 1.8793 1.8793 5.8350 5.8350 5.9242 5.9242 6.1698 6.1698 6.3905 6.3905 7.7062 7.7062 12.3842 12.3842 13.0202 13.0202 k = 0.3846 0.5000-0.0000 ( 2814 PWs) bands (ev): -23.5495 -23.5495 -17.7087 -17.7087 -17.5981 -17.5981 -17.5677 -17.5677 -7.2554 -7.2554 -7.0230 -7.0230 -6.9341 -6.9341 -1.2475 -1.2475 -0.3072 -0.3072 -0.0446 -0.0446 0.0927 0.0927 0.9070 0.9070 0.9760 0.9760 1.1517 1.1517 1.2007 1.2007 1.8904 1.8904 5.8460 5.8460 5.9262 5.9262 6.1786 6.1786 6.3938 6.3938 7.7345 7.7345 12.4122 12.4122 13.0891 13.0891 k = 0.3974 0.5000-0.0000 ( 2808 PWs) bands (ev): -23.5492 -23.5492 -17.7019 -17.7019 -17.5984 -17.5984 -17.5724 -17.5724 -7.2568 -7.2568 -7.0249 -7.0249 -6.9338 -6.9338 -1.2619 -1.2619 -0.3105 -0.3105 -0.0589 -0.0589 0.1025 0.1025 0.9038 0.9038 0.9596 0.9596 1.1546 1.1546 1.1981 1.1981 1.9004 1.9004 5.8555 5.8555 5.9285 5.9285 6.1867 6.1867 6.3967 6.3967 7.7602 7.7602 12.4385 12.4385 13.1563 13.1563 k = 0.4103 0.5000-0.0000 ( 2808 PWs) bands (ev): -23.5489 -23.5489 -17.6953 -17.6953 -17.5986 -17.5986 -17.5771 -17.5771 -7.2580 -7.2580 -7.0267 -7.0267 -6.9335 -6.9335 -1.2749 -1.2749 -0.3134 -0.3134 -0.0715 -0.0715 0.1116 0.1116 0.9010 0.9010 0.9446 0.9446 1.1568 1.1568 1.1962 1.1962 1.9091 1.9091 5.8636 5.8636 5.9310 5.9310 6.1939 6.1939 6.3993 6.3993 7.7831 7.7831 12.4626 12.4626 13.2212 13.2212 k = 0.4231 0.5000-0.0000 ( 2804 PWs) bands (ev): -23.5486 -23.5486 -17.6890 -17.6890 -17.5989 -17.5989 -17.5817 -17.5817 -7.2591 -7.2591 -7.0282 -7.0282 -6.9332 -6.9332 -1.2863 -1.2863 -0.3159 -0.3159 -0.0825 -0.0825 0.1200 0.1200 0.8985 0.8985 0.9312 0.9312 1.1584 1.1584 1.1949 1.1949 1.9167 1.9167 5.8702 5.8702 5.9337 5.9337 6.2004 6.2004 6.4014 6.4014 7.8032 7.8032 12.4843 12.4843 13.2828 13.2828 k = 0.4359 0.5000-0.0000 ( 2808 PWs) bands (ev): -23.5484 -23.5484 -17.6832 -17.6832 -17.5991 -17.5991 -17.5861 -17.5861 -7.2600 -7.2600 -7.0295 -7.0295 -6.9330 -6.9330 -1.2962 -1.2962 -0.3180 -0.3180 -0.0918 -0.0918 0.1273 0.1273 0.8963 0.8963 0.9195 0.9195 1.1596 1.1596 1.1942 1.1942 1.9231 1.9231 5.8754 5.8754 5.9364 5.9364 6.2059 6.2059 6.4032 6.4032 7.8203 7.8203 12.5034 12.5034 13.3398 13.3398 k = 0.4487 0.5000-0.0000 ( 2812 PWs) bands (ev): -23.5483 -23.5483 -17.6779 -17.6779 -17.5993 -17.5993 -17.5902 -17.5902 -7.2608 -7.2608 -7.0306 -7.0306 -6.9328 -6.9328 -1.3043 -1.3043 -0.3198 -0.3198 -0.0995 -0.0995 0.1335 0.1335 0.8945 0.8945 0.9097 0.9097 1.1603 1.1603 1.1938 1.1938 1.9283 1.9283 5.8794 5.8794 5.9389 5.9389 6.2104 6.2104 6.4046 6.4046 7.8344 7.8344 12.5194 12.5194 13.3907 13.3907 k = 0.4615 0.5000-0.0000 ( 2804 PWs) bands (ev): -23.5481 -23.5481 -17.6733 -17.6733 -17.5995 -17.5995 -17.5937 -17.5937 -7.2614 -7.2614 -7.0314 -7.0314 -6.9326 -6.9326 -1.3107 -1.3107 -0.3211 -0.3211 -0.1054 -0.1054 0.1385 0.1385 0.8930 0.8930 0.9020 0.9020 1.1607 1.1607 1.1937 1.1937 1.9324 1.9324 5.8823 5.8823 5.9412 5.9412 6.2141 6.2141 6.4057 6.4057 7.8455 7.8455 12.5321 12.5321 13.4338 13.4338 k = 0.4744 0.5000-0.0000 ( 2814 PWs) bands (ev): -23.5480 -23.5480 -17.6698 -17.6698 -17.5999 -17.5999 -17.5963 -17.5963 -7.2619 -7.2619 -7.0321 -7.0321 -6.9325 -6.9325 -1.3154 -1.3154 -0.3221 -0.3221 -0.1097 -0.1097 0.1421 0.1421 0.8917 0.8917 0.8966 0.8966 1.1609 1.1609 1.1937 1.1937 1.9353 1.9353 5.8843 5.8843 5.9428 5.9428 6.2167 6.2167 6.4064 6.4064 7.8534 7.8534 12.5414 12.5414 13.4670 13.4670 k = 0.4872 0.5000-0.0000 ( 2832 PWs) bands (ev): -23.5480 -23.5480 -17.6675 -17.6675 -17.6004 -17.6004 -17.5977 -17.5977 -7.2622 -7.2622 -7.0325 -7.0325 -6.9325 -6.9325 -1.3182 -1.3182 -0.3227 -0.3227 -0.1123 -0.1123 0.1443 0.1443 0.8905 0.8905 0.8937 0.8937 1.1610 1.1610 1.1937 1.1937 1.9370 1.9370 5.8853 5.8853 5.9439 5.9439 6.2181 6.2181 6.4069 6.4069 7.8582 7.8582 12.5469 12.5469 13.4880 13.4880 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -23.5480 -23.5480 -17.6667 -17.6667 -17.6007 -17.6007 -17.5981 -17.5981 -7.2622 -7.2622 -7.0326 -7.0326 -6.9325 -6.9325 -1.3191 -1.3191 -0.3229 -0.3229 -0.1132 -0.1132 0.1450 0.1450 0.8898 0.8898 0.8930 0.8930 1.1610 1.1610 1.1937 1.1937 1.9376 1.9376 5.8857 5.8857 5.9443 5.9443 6.2186 6.2186 6.4070 6.4070 7.8597 7.8597 12.5488 12.5488 13.4953 13.4953 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -23.5480 -23.5480 -17.6667 -17.6667 -17.6007 -17.6007 -17.5981 -17.5981 -7.2622 -7.2622 -7.0326 -7.0326 -6.9325 -6.9325 -1.3191 -1.3191 -0.3229 -0.3229 -0.1132 -0.1132 0.1450 0.1450 0.8898 0.8898 0.8930 0.8930 1.1610 1.1610 1.1937 1.1937 1.9376 1.9376 5.8857 5.8857 5.9443 5.9443 6.2186 6.2186 6.4070 6.4070 7.8597 7.8597 12.5488 12.5488 13.4953 13.4953 k = 0.4907 0.4907-0.0000 ( 2832 PWs) bands (ev): -23.5480 -23.5480 -17.6675 -17.6675 -17.6004 -17.6004 -17.5977 -17.5977 -7.2622 -7.2622 -7.0325 -7.0325 -6.9325 -6.9325 -1.3181 -1.3181 -0.3227 -0.3227 -0.1123 -0.1123 0.1443 0.1443 0.8905 0.8905 0.8937 0.8937 1.1610 1.1610 1.1937 1.1937 1.9370 1.9370 5.8853 5.8853 5.9439 5.9439 6.2181 6.2181 6.4069 6.4069 7.8581 7.8581 12.5468 12.5468 13.4878 13.4878 k = 0.4815 0.4815-0.0000 ( 2814 PWs) bands (ev): -23.5480 -23.5480 -17.6699 -17.6699 -17.5997 -17.5997 -17.5964 -17.5964 -7.2618 -7.2618 -7.0320 -7.0320 -6.9326 -6.9326 -1.3152 -1.3152 -0.3220 -0.3220 -0.1096 -0.1096 0.1420 0.1420 0.8923 0.8923 0.8962 0.8962 1.1609 1.1609 1.1937 1.1937 1.9352 1.9352 5.8842 5.8842 5.9427 5.9427 6.2165 6.2165 6.4064 6.4064 7.8532 7.8532 12.5407 12.5407 13.4663 13.4663 k = 0.4722 0.4722-0.0000 ( 2812 PWs) bands (ev): -23.5481 -23.5481 -17.6736 -17.6736 -17.5990 -17.5990 -17.5939 -17.5939 -7.2614 -7.2614 -7.0314 -7.0314 -6.9327 -6.9327 -1.3104 -1.3104 -0.3211 -0.3211 -0.1051 -0.1051 0.1382 0.1382 0.8946 0.8946 0.9008 0.9008 1.1608 1.1608 1.1936 1.1936 1.9322 1.9322 5.8823 5.8823 5.9408 5.9408 6.2138 6.2138 6.4056 6.4056 7.8450 7.8450 12.5299 12.5299 13.4339 13.4339 k = 0.4630 0.4630-0.0000 ( 2816 PWs) bands (ev): -23.5483 -23.5483 -17.6785 -17.6785 -17.5983 -17.5983 -17.5907 -17.5907 -7.2608 -7.2608 -7.0305 -7.0305 -6.9328 -6.9328 -1.3036 -1.3036 -0.3197 -0.3197 -0.0988 -0.0988 0.1329 0.1329 0.8976 0.8976 0.9075 0.9075 1.1604 1.1604 1.1937 1.1937 1.9280 1.9280 5.8797 5.8797 5.9381 5.9381 6.2099 6.2099 6.4045 6.4045 7.8334 7.8334 12.5136 12.5136 13.3941 13.3941 k = 0.4537 0.4537-0.0000 ( 2810 PWs) bands (ev): -23.5485 -23.5485 -17.6841 -17.6841 -17.5975 -17.5975 -17.5869 -17.5869 -7.2600 -7.2600 -7.0294 -7.0294 -6.9330 -6.9330 -1.2950 -1.2950 -0.3180 -0.3180 -0.0908 -0.0908 0.1264 0.1264 0.9013 0.9013 0.9161 0.9161 1.1599 1.1599 1.1940 1.1940 1.9227 1.9227 5.8763 5.8763 5.9346 5.9346 6.2051 6.2051 6.4031 6.4031 7.8188 7.8188 12.4906 12.4906 13.3506 13.3506 k = 0.4444 0.4444-0.0000 ( 2810 PWs) bands (ev): -23.5487 -23.5487 -17.6904 -17.6904 -17.5966 -17.5966 -17.5829 -17.5829 -7.2590 -7.2590 -7.0280 -7.0280 -6.9333 -6.9333 -1.2846 -1.2846 -0.3159 -0.3159 -0.0809 -0.0809 0.1187 0.1187 0.9057 0.9057 0.9263 0.9263 1.1591 1.1591 1.1945 1.1945 1.9163 1.9163 5.8721 5.8721 5.9304 5.9304 6.1991 6.1991 6.4013 6.4013 7.8010 7.8010 12.4596 12.4596 13.3071 13.3071 k = 0.4352 0.4352-0.0000 ( 2802 PWs) bands (ev): -23.5489 -23.5489 -17.6972 -17.6972 -17.5955 -17.5955 -17.5787 -17.5787 -7.2579 -7.2579 -7.0264 -7.0264 -6.9335 -6.9335 -1.2724 -1.2724 -0.3134 -0.3134 -0.0692 -0.0692 0.1098 0.1098 0.9109 0.9109 0.9380 0.9380 1.1580 1.1580 1.1955 1.1955 1.9088 1.9088 5.8672 5.8672 5.9254 5.9254 6.1921 6.1921 6.3992 6.3992 7.7802 7.7802 12.4195 12.4195 13.2662 13.2662 k = 0.4259 0.4259-0.0000 ( 2802 PWs) bands (ev): -23.5492 -23.5492 -17.7043 -17.7043 -17.5943 -17.5943 -17.5744 -17.5744 -7.2567 -7.2567 -7.0247 -7.0247 -6.9339 -6.9339 -1.2584 -1.2584 -0.3107 -0.3107 -0.0558 -0.0558 0.1001 0.1001 0.9169 0.9169 0.9512 0.9512 1.1566 1.1566 1.1970 1.1970 1.9003 1.9003 5.8616 5.8616 5.9197 5.9197 6.1841 6.1841 6.3968 6.3968 7.7565 7.7565 12.3693 12.3693 13.2301 13.2301 k = 0.4167 0.4167-0.0000 ( 2808 PWs) bands (ev): -23.5496 -23.5496 -17.7119 -17.7119 -17.5929 -17.5929 -17.5702 -17.5702 -7.2554 -7.2554 -7.0227 -7.0227 -6.9342 -6.9342 -1.2428 -1.2428 -0.3076 -0.3076 -0.0405 -0.0405 0.0895 0.0895 0.9235 0.9235 0.9655 0.9655 1.1549 1.1549 1.1990 1.1990 1.8908 1.8908 5.8553 5.8553 5.9132 5.9132 6.1750 6.1750 6.3940 6.3940 7.7300 7.7300 12.3088 12.3088 13.2001 13.2001 k = 0.4074 0.4074-0.0000 ( 2808 PWs) bands (ev): -23.5500 -23.5500 -17.7196 -17.7196 -17.5914 -17.5914 -17.5661 -17.5661 -7.2539 -7.2539 -7.0206 -7.0206 -6.9346 -6.9346 -1.2255 -1.2255 -0.3043 -0.3043 -0.0234 -0.0234 0.0782 0.0782 0.9309 0.9309 0.9810 0.9810 1.1531 1.1531 1.2015 1.2015 1.8804 1.8804 5.8483 5.8483 5.9061 5.9061 6.1649 6.1649 6.3910 6.3910 7.7008 7.7008 12.2385 12.2385 13.1764 13.1764 k = 0.3981 0.3981-0.0000 ( 2816 PWs) bands (ev): -23.5504 -23.5504 -17.7276 -17.7276 -17.5898 -17.5898 -17.5621 -17.5621 -7.2524 -7.2524 -7.0183 -7.0183 -6.9351 -6.9351 -1.2067 -1.2067 -0.3008 -0.3008 -0.0045 -0.0045 0.0664 0.0664 0.9391 0.9391 0.9974 0.9974 1.1512 1.1512 1.2045 1.2045 1.8691 1.8691 5.8405 5.8405 5.8982 5.8982 6.1538 6.1538 6.3875 6.3875 7.6691 7.6691 12.1591 12.1591 13.1586 13.1586 k = 0.3889 0.3889-0.0000 ( 2816 PWs) bands (ev): -23.5508 -23.5508 -17.7357 -17.7357 -17.5881 -17.5881 -17.5582 -17.5582 -7.2509 -7.2509 -7.0159 -7.0159 -6.9355 -6.9355 -1.1865 -1.1865 -0.2971 -0.2971 0.0161 0.0161 0.0543 0.0543 0.9479 0.9479 1.0146 1.0146 1.1493 1.1493 1.2081 1.2081 1.8571 1.8571 5.8322 5.8322 5.8897 5.8897 6.1418 6.1418 6.3838 6.3838 7.6350 7.6350 12.0720 12.0720 13.1458 13.1458 k = 0.3796 0.3796-0.0000 ( 2810 PWs) bands (ev): -23.5513 -23.5513 -17.7439 -17.7439 -17.5862 -17.5862 -17.5544 -17.5544 -7.2492 -7.2492 -7.0133 -7.0133 -6.9360 -6.9360 -1.1649 -1.1649 -0.2932 -0.2932 0.0366 0.0366 0.0438 0.0438 0.9573 0.9573 1.0325 1.0325 1.1475 1.1475 1.2122 1.2122 1.8444 1.8444 5.8232 5.8232 5.8806 5.8806 6.1289 6.1289 6.3797 6.3797 7.5988 7.5988 11.9784 11.9784 13.1368 13.1368 k = 0.3704 0.3704-0.0000 ( 2822 PWs) bands (ev): -23.5519 -23.5519 -17.7523 -17.7523 -17.5842 -17.5842 -17.5508 -17.5508 -7.2476 -7.2476 -7.0107 -7.0107 -6.9364 -6.9364 -1.1420 -1.1420 -0.2892 -0.2892 0.0282 0.0282 0.0637 0.0637 0.9674 0.9674 1.0509 1.0509 1.1460 1.1460 1.2168 1.2168 1.8310 1.8310 5.8136 5.8136 5.8709 5.8709 6.1150 6.1150 6.3752 6.3752 7.5603 7.5603 11.8795 11.8795 13.1303 13.1303 k = 0.3611 0.3611-0.0000 ( 2822 PWs) bands (ev): -23.5524 -23.5524 -17.7608 -17.7608 -17.5821 -17.5821 -17.5474 -17.5474 -7.2459 -7.2459 -7.0081 -7.0081 -6.9369 -6.9369 -1.1179 -1.1179 -0.2851 -0.2851 0.0153 0.0153 0.0898 0.0898 0.9782 0.9782 1.0697 1.0697 1.1449 1.1449 1.2219 1.2219 1.8171 1.8171 5.8034 5.8034 5.8606 5.8606 6.1004 6.1004 6.3704 6.3704 7.5200 7.5200 11.7765 11.7765 13.1254 13.1254 k = 0.3519 0.3519-0.0000 ( 2822 PWs) bands (ev): -23.5530 -23.5530 -17.7693 -17.7693 -17.5798 -17.5798 -17.5442 -17.5442 -7.2443 -7.2443 -7.0054 -7.0054 -6.9374 -6.9374 -1.0928 -1.0928 -0.2809 -0.2809 0.0023 0.0023 0.1179 0.1179 0.9895 0.9895 1.0888 1.0888 1.1444 1.1444 1.2275 1.2275 1.8027 1.8027 5.7927 5.7927 5.8497 5.8497 6.0848 6.0848 6.3653 6.3653 7.4779 7.4779 11.6703 11.6703 13.1210 13.1210 k = 0.3426 0.3426-0.0000 ( 2828 PWs) bands (ev): -23.5536 -23.5536 -17.7778 -17.7778 -17.5775 -17.5775 -17.5411 -17.5411 -7.2426 -7.2426 -7.0027 -7.0027 -6.9380 -6.9380 -1.0667 -1.0667 -0.2768 -0.2768 -0.0108 -0.0108 0.1477 0.1477 1.0014 1.0014 1.1078 1.1078 1.1447 1.1447 1.2336 1.2336 1.7880 1.7880 5.7815 5.7815 5.8383 5.8383 6.0685 6.0685 6.3598 6.3598 7.4342 7.4342 11.5617 11.5617 13.1162 13.1162 k = 0.3333 0.3333-0.0000 ( 2830 PWs) bands (ev): -23.5543 -23.5543 -17.7863 -17.7863 -17.5751 -17.5751 -17.5382 -17.5382 -7.2410 -7.2410 -7.0000 -7.0000 -6.9385 -6.9385 -1.0397 -1.0397 -0.2727 -0.2727 -0.0238 -0.0238 0.1794 0.1794 1.0138 1.0138 1.1258 1.1258 1.1468 1.1468 1.2402 1.2402 1.7730 1.7730 5.7697 5.7697 5.8264 5.8264 6.0514 6.0514 6.3539 6.3539 7.3891 7.3891 11.4513 11.4513 13.1103 13.1103 k = 0.3241 0.3241-0.0000 ( 2828 PWs) bands (ev): -23.5550 -23.5550 -17.7949 -17.7949 -17.5726 -17.5726 -17.5354 -17.5354 -7.2394 -7.2394 -6.9974 -6.9974 -6.9390 -6.9390 -1.0120 -1.0120 -0.2686 -0.2686 -0.0367 -0.0367 0.2129 0.2129 1.0267 1.0267 1.1384 1.1384 1.1551 1.1551 1.2473 1.2473 1.7577 1.7577 5.7576 5.7576 5.8140 5.8140 6.0336 6.0336 6.3477 6.3477 7.3427 7.3427 11.3397 11.3397 13.1028 13.1028 k = 0.3148 0.3148-0.0000 ( 2824 PWs) bands (ev): -23.5557 -23.5557 -17.8033 -17.8033 -17.5700 -17.5700 -17.5328 -17.5328 -7.2379 -7.2379 -6.9948 -6.9948 -6.9395 -6.9395 -0.9836 -0.9836 -0.2647 -0.2647 -0.0495 -0.0495 0.2482 0.2482 1.0401 1.0401 1.1435 1.1435 1.1717 1.1717 1.2549 1.2549 1.7424 1.7424 5.7450 5.7450 5.8012 5.8012 6.0152 6.0152 6.3412 6.3412 7.2952 7.2952 11.2274 11.2274 13.0931 13.0931 k = 0.3056 0.3056-0.0000 ( 2820 PWs) bands (ev): -23.5564 -23.5564 -17.8118 -17.8118 -17.5673 -17.5673 -17.5304 -17.5304 -7.2364 -7.2364 -6.9924 -6.9924 -6.9400 -6.9400 -0.9546 -0.9546 -0.2609 -0.2609 -0.0620 -0.0620 0.2851 0.2851 1.0539 1.0539 1.1470 1.1470 1.1906 1.1906 1.2631 1.2631 1.7270 1.7270 5.7320 5.7320 5.7880 5.7880 5.9961 5.9961 6.3343 6.3343 7.2467 7.2467 11.1146 11.1146 13.0810 13.0810 k = 0.2963 0.2963-0.0000 ( 2820 PWs) bands (ev): -23.5571 -23.5571 -17.8202 -17.8202 -17.5646 -17.5646 -17.5281 -17.5281 -7.2351 -7.2351 -6.9900 -6.9900 -6.9405 -6.9405 -0.9252 -0.9252 -0.2574 -0.2574 -0.0743 -0.0743 0.3237 0.3237 1.0681 1.0681 1.1508 1.1508 1.2099 1.2099 1.2718 1.2718 1.7117 1.7117 5.7187 5.7187 5.7744 5.7744 5.9765 5.9765 6.3271 6.3271 7.1975 7.1975 11.0018 11.0018 13.0662 13.0662 k = 0.2870 0.2870-0.0000 ( 2820 PWs) bands (ev): -23.5579 -23.5579 -17.8285 -17.8285 -17.5619 -17.5619 -17.5260 -17.5260 -7.2338 -7.2338 -6.9878 -6.9878 -6.9411 -6.9411 -0.8955 -0.8955 -0.2540 -0.2540 -0.0863 -0.0863 0.3639 0.3639 1.0826 1.0826 1.1554 1.1554 1.2290 1.2290 1.2811 1.2811 1.6965 1.6965 5.7051 5.7051 5.7605 5.7605 5.9563 5.9563 6.3195 6.3195 7.1476 7.1476 10.8892 10.8892 13.0487 13.0487 k = 0.2778 0.2778-0.0000 ( 2820 PWs) bands (ev): -23.5587 -23.5587 -17.8367 -17.8367 -17.5591 -17.5591 -17.5240 -17.5240 -7.2326 -7.2326 -6.9857 -6.9857 -6.9416 -6.9416 -0.8656 -0.8656 -0.2510 -0.2510 -0.0980 -0.0980 0.4057 0.4057 1.0974 1.0974 1.1609 1.1609 1.2478 1.2478 1.2910 1.2910 1.6815 1.6815 5.6912 5.6912 5.7462 5.7462 5.9357 5.9357 6.3116 6.3116 7.0972 7.0972 10.7772 10.7772 13.0286 13.0286 k = 0.2685 0.2685-0.0000 ( 2816 PWs) bands (ev): -23.5595 -23.5595 -17.8448 -17.8448 -17.5562 -17.5562 -17.5221 -17.5221 -7.2315 -7.2315 -6.9838 -6.9838 -6.9421 -6.9421 -0.8355 -0.8355 -0.2482 -0.2482 -0.1093 -0.1093 0.4489 0.4489 1.1124 1.1124 1.1673 1.1673 1.2661 1.2661 1.3018 1.3018 1.6668 1.6668 5.6772 5.6772 5.7318 5.7318 5.9147 5.9147 6.3034 6.3034 7.0465 7.0465 10.6659 10.6659 13.0059 13.0059 k = 0.2593 0.2593-0.0000 ( 2824 PWs) bands (ev): -23.5603 -23.5603 -17.8527 -17.8527 -17.5534 -17.5534 -17.5203 -17.5203 -7.2305 -7.2305 -6.9821 -6.9821 -6.9427 -6.9427 -0.8054 -0.8054 -0.2458 -0.2458 -0.1204 -0.1204 0.4935 0.4935 1.1277 1.1277 1.1746 1.1746 1.2835 1.2835 1.3135 1.3135 1.6524 1.6524 5.6629 5.6629 5.7170 5.7170 5.8934 5.8934 6.2949 6.2949 6.9956 6.9956 10.5557 10.5557 12.9808 12.9808 k = 0.2500 0.2500-0.0000 ( 2824 PWs) bands (ev): -23.5611 -23.5611 -17.8606 -17.8606 -17.5505 -17.5505 -17.5187 -17.5187 -7.2296 -7.2296 -6.9805 -6.9805 -6.9433 -6.9433 -0.7753 -0.7753 -0.2436 -0.2436 -0.1310 -0.1310 0.5393 0.5393 1.1431 1.1431 1.1830 1.1830 1.2997 1.2997 1.3264 1.3264 1.6386 1.6386 5.6485 5.6485 5.7021 5.7021 5.8718 5.8718 6.2860 6.2860 6.9447 6.9447 10.4466 10.4466 12.9536 12.9536 k = 0.2407 0.2407-0.0000 ( 2810 PWs) bands (ev): -23.5619 -23.5619 -17.8682 -17.8682 -17.5476 -17.5476 -17.5171 -17.5171 -7.2288 -7.2288 -6.9790 -6.9790 -6.9439 -6.9439 -0.7454 -0.7454 -0.2418 -0.2418 -0.1412 -0.1412 0.5863 0.5863 1.1585 1.1585 1.1923 1.1923 1.3146 1.3146 1.3406 1.3406 1.6252 1.6252 5.6341 5.6341 5.6871 5.6871 5.8501 5.8501 6.2770 6.2770 6.8940 6.8940 10.3389 10.3389 12.9244 12.9244 k = 0.2315 0.2315-0.0000 ( 2814 PWs) bands (ev): -23.5628 -23.5628 -17.8758 -17.8758 -17.5448 -17.5448 -17.5157 -17.5157 -7.2282 -7.2282 -6.9777 -6.9777 -6.9446 -6.9446 -0.7158 -0.7158 -0.2404 -0.2404 -0.1511 -0.1511 0.6342 0.6342 1.1740 1.1740 1.2025 1.2025 1.3284 1.3284 1.3557 1.3557 1.6124 1.6124 5.6197 5.6197 5.6720 5.6720 5.8281 5.8281 6.2676 6.2676 6.8434 6.8434 10.2329 10.2329 12.8936 12.8936 k = 0.2222 0.2222-0.0000 ( 2814 PWs) bands (ev): -23.5636 -23.5636 -17.8831 -17.8831 -17.5419 -17.5419 -17.5144 -17.5144 -7.2276 -7.2276 -6.9765 -6.9765 -6.9453 -6.9453 -0.6864 -0.6864 -0.2394 -0.2394 -0.1606 -0.1606 0.6830 0.6830 1.1895 1.1895 1.2136 1.2136 1.3413 1.3413 1.3715 1.3715 1.6003 1.6003 5.6052 5.6052 5.6568 5.6568 5.8061 5.8061 6.2580 6.2580 6.7933 6.7933 10.1287 10.1287 12.8613 12.8613 k = 0.2130 0.2130-0.0000 ( 2814 PWs) bands (ev): -23.5645 -23.5645 -17.8902 -17.8902 -17.5391 -17.5391 -17.5131 -17.5131 -7.2272 -7.2272 -6.9755 -6.9755 -6.9461 -6.9461 -0.6575 -0.6575 -0.2388 -0.2388 -0.1696 -0.1696 0.7324 0.7324 1.2049 1.2049 1.2256 1.2256 1.3537 1.3537 1.3874 1.3874 1.5889 1.5889 5.5909 5.5909 5.6415 5.6415 5.7842 5.7842 6.2481 6.2481 6.7438 6.7438 10.0264 10.0264 12.8280 12.8280 k = 0.2037 0.2037-0.0000 ( 2814 PWs) bands (ev): -23.5653 -23.5653 -17.8971 -17.8971 -17.5363 -17.5363 -17.5119 -17.5119 -7.2268 -7.2268 -6.9746 -6.9746 -6.9470 -6.9470 -0.6290 -0.6290 -0.2385 -0.2385 -0.1783 -0.1783 0.7823 0.7823 1.2202 1.2202 1.2384 1.2384 1.3658 1.3658 1.4031 1.4031 1.5784 1.5784 5.5766 5.5766 5.6262 5.6262 5.7623 5.7623 6.2381 6.2381 6.6951 6.6951 9.9264 9.9264 12.7937 12.7937 k = 0.1944 0.1944-0.0000 ( 2811 PWs) bands (ev): -23.5661 -23.5661 -17.9038 -17.9038 -17.5336 -17.5336 -17.5109 -17.5109 -7.2266 -7.2266 -6.9738 -6.9738 -6.9479 -6.9479 -0.6011 -0.6011 -0.2386 -0.2386 -0.1865 -0.1865 0.8324 0.8324 1.2354 1.2354 1.2519 1.2519 1.3776 1.3776 1.4185 1.4185 1.5688 1.5688 5.5626 5.5626 5.6110 5.6110 5.7407 5.7407 6.2279 6.2279 6.6472 6.6472 9.8288 9.8288 12.7589 12.7589 k = 0.1852 0.1852-0.0000 ( 2823 PWs) bands (ev): -23.5669 -23.5669 -17.9103 -17.9103 -17.5309 -17.5309 -17.5098 -17.5098 -7.2265 -7.2265 -6.9731 -6.9731 -6.9490 -6.9490 -0.5738 -0.5738 -0.2391 -0.2391 -0.1943 -0.1943 0.8826 0.8826 1.2504 1.2504 1.2660 1.2660 1.3890 1.3890 1.4333 1.4333 1.5602 1.5602 5.5487 5.5487 5.5959 5.5959 5.7193 5.7193 6.2176 6.2176 6.6003 6.6003 9.7338 9.7338 12.7237 12.7237 k = 0.1759 0.1759-0.0000 ( 2817 PWs) bands (ev): -23.5677 -23.5677 -17.9165 -17.9165 -17.5283 -17.5283 -17.5089 -17.5089 -7.2264 -7.2264 -6.9725 -6.9725 -6.9500 -6.9500 -0.5472 -0.5472 -0.2398 -0.2398 -0.2017 -0.2017 0.9325 0.9325 1.2652 1.2652 1.2805 1.2805 1.4000 1.4000 1.4475 1.4475 1.5529 1.5529 5.5351 5.5351 5.5808 5.5808 5.6984 5.6984 6.2072 6.2072 6.5546 6.5546 9.6416 9.6416 12.6885 12.6885 k = 0.1667 0.1667-0.0000 ( 2819 PWs) bands (ev): -23.5685 -23.5685 -17.9224 -17.9224 -17.5257 -17.5257 -17.5080 -17.5080 -7.2265 -7.2265 -6.9720 -6.9720 -6.9512 -6.9512 -0.5214 -0.5214 -0.2409 -0.2409 -0.2086 -0.2086 0.9819 0.9819 1.2799 1.2799 1.2954 1.2954 1.4104 1.4104 1.4609 1.4609 1.5472 1.5472 5.5219 5.5219 5.5659 5.5659 5.6779 5.6779 6.1968 6.1968 6.5101 6.5101 9.5524 9.5524 12.6535 12.6535 k = 0.1574 0.1574-0.0000 ( 2819 PWs) bands (ev): -23.5693 -23.5693 -17.9281 -17.9281 -17.5233 -17.5233 -17.5072 -17.5072 -7.2266 -7.2266 -6.9715 -6.9715 -6.9524 -6.9524 -0.4965 -0.4965 -0.2422 -0.2422 -0.2152 -0.2152 1.0305 1.0305 1.2943 1.2943 1.3107 1.3107 1.4200 1.4200 1.4733 1.4733 1.5432 1.5432 5.5090 5.5090 5.5512 5.5512 5.6580 5.6580 6.1863 6.1863 6.4671 6.4671 9.4664 9.4664 12.6188 12.6188 k = 0.1481 0.1481-0.0000 ( 2825 PWs) bands (ev): -23.5700 -23.5700 -17.9336 -17.9336 -17.5209 -17.5209 -17.5064 -17.5064 -7.2268 -7.2268 -6.9711 -6.9711 -6.9537 -6.9537 -0.4725 -0.4725 -0.2437 -0.2437 -0.2213 -0.2213 1.0779 1.0779 1.3084 1.3084 1.3263 1.3263 1.4283 1.4283 1.4846 1.4846 1.5415 1.5415 5.4965 5.4965 5.5366 5.5366 5.6387 5.6387 6.1760 6.1760 6.4257 6.4257 9.3838 9.3838 12.5848 12.5848 k = 0.1389 0.1389-0.0000 ( 2833 PWs) bands (ev): -23.5707 -23.5707 -17.9387 -17.9387 -17.5186 -17.5186 -17.5057 -17.5057 -7.2271 -7.2271 -6.9707 -6.9707 -6.9550 -6.9550 -0.4495 -0.4495 -0.2455 -0.2455 -0.2270 -0.2270 1.1237 1.1237 1.3219 1.3219 1.3423 1.3423 1.4351 1.4351 1.4947 1.4947 1.5423 1.5423 5.4845 5.4845 5.5223 5.5223 5.6203 5.6203 6.1657 6.1657 6.3859 6.3859 9.3049 9.3049 12.5516 12.5516 k = 0.1296 0.1296-0.0000 ( 2823 PWs) bands (ev): -23.5714 -23.5714 -17.9436 -17.9436 -17.5164 -17.5164 -17.5051 -17.5051 -7.2274 -7.2274 -6.9704 -6.9704 -6.9563 -6.9563 -0.4275 -0.4275 -0.2474 -0.2474 -0.2323 -0.2323 1.1675 1.1675 1.3350 1.3350 1.3587 1.3587 1.4403 1.4403 1.5038 1.5038 1.5457 1.5457 5.4731 5.4731 5.5084 5.5084 5.6028 5.6028 6.1557 6.1557 6.3481 6.3481 9.2299 9.2299 12.5195 12.5195 k = 0.1204 0.1204-0.0000 ( 2827 PWs) bands (ev): -23.5720 -23.5720 -17.9481 -17.9481 -17.5144 -17.5144 -17.5044 -17.5044 -7.2277 -7.2277 -6.9701 -6.9701 -6.9577 -6.9577 -0.4067 -0.4067 -0.2494 -0.2494 -0.2372 -0.2372 1.2087 1.2087 1.3474 1.3474 1.3756 1.3756 1.4437 1.4437 1.5123 1.5123 1.5511 1.5511 5.4622 5.4622 5.4946 5.4946 5.5863 5.5863 6.1458 6.1458 6.3121 6.3121 9.1589 9.1589 12.4886 12.4886 k = 0.1111 0.1111-0.0000 ( 2829 PWs) bands (ev): -23.5726 -23.5726 -17.9524 -17.9524 -17.5124 -17.5124 -17.5039 -17.5039 -7.2281 -7.2281 -6.9698 -6.9698 -6.9590 -6.9590 -0.3871 -0.3871 -0.2516 -0.2516 -0.2416 -0.2416 1.2469 1.2469 1.3591 1.3591 1.3929 1.3929 1.4456 1.4456 1.5206 1.5206 1.5579 1.5579 5.4519 5.4519 5.4813 5.4813 5.5709 5.5709 6.1363 6.1363 6.2783 6.2783 9.0921 9.0921 12.4592 12.4592 k = 0.1019 0.1019-0.0000 ( 2833 PWs) bands (ev): -23.5732 -23.5732 -17.9563 -17.9563 -17.5106 -17.5106 -17.5034 -17.5034 -7.2285 -7.2285 -6.9696 -6.9696 -6.9603 -6.9603 -0.3688 -0.3688 -0.2537 -0.2537 -0.2457 -0.2457 1.2813 1.2813 1.3700 1.3700 1.4107 1.4107 1.4469 1.4469 1.5290 1.5290 1.5653 1.5653 5.4422 5.4422 5.4684 5.4684 5.5566 5.5566 6.1272 6.1272 6.2467 6.2467 9.0298 9.0298 12.4314 12.4314 k = 0.0926 0.0926-0.0000 ( 2837 PWs) bands (ev): -23.5738 -23.5738 -17.9599 -17.9599 -17.5089 -17.5089 -17.5029 -17.5029 -7.2289 -7.2289 -6.9694 -6.9694 -6.9615 -6.9615 -0.3519 -0.3519 -0.2559 -0.2559 -0.2493 -0.2493 1.3114 1.3114 1.3801 1.3801 1.4275 1.4275 1.4492 1.4492 1.5377 1.5377 1.5729 1.5729 5.4332 5.4332 5.4561 5.4561 5.5435 5.5435 6.1185 6.1185 6.2174 6.2174 8.9722 8.9722 12.4055 12.4055 k = 0.0833 0.0833-0.0000 ( 2835 PWs) bands (ev): -23.5742 -23.5742 -17.9632 -17.9632 -17.5074 -17.5074 -17.5025 -17.5025 -7.2293 -7.2293 -6.9692 -6.9692 -6.9627 -6.9627 -0.3363 -0.3363 -0.2581 -0.2581 -0.2525 -0.2525 1.3371 1.3371 1.3893 1.3893 1.4379 1.4379 1.4581 1.4581 1.5465 1.5465 1.5802 1.5802 5.4249 5.4249 5.4445 5.4445 5.5317 5.5317 6.1104 6.1104 6.1905 6.1905 8.9195 8.9195 12.3815 12.3815 k = 0.0741 0.0741-0.0000 ( 2835 PWs) bands (ev): -23.5747 -23.5747 -17.9662 -17.9662 -17.5060 -17.5060 -17.5021 -17.5021 -7.2297 -7.2297 -6.9691 -6.9691 -6.9638 -6.9638 -0.3223 -0.3223 -0.2602 -0.2602 -0.2553 -0.2553 1.3583 1.3583 1.3976 1.3976 1.4405 1.4405 1.4748 1.4748 1.5557 1.5557 1.5871 1.5871 5.4175 5.4175 5.4336 5.4336 5.5211 5.5211 6.1029 6.1029 6.1662 6.1662 8.8718 8.8718 12.3596 12.3596 k = 0.0648 0.0648-0.0000 ( 2835 PWs) bands (ev): -23.5751 -23.5751 -17.9688 -17.9688 -17.5048 -17.5048 -17.5018 -17.5018 -7.2301 -7.2301 -6.9689 -6.9689 -6.9649 -6.9649 -0.3097 -0.3097 -0.2622 -0.2622 -0.2577 -0.2577 1.3754 1.3754 1.4047 1.4047 1.4412 1.4412 1.4924 1.4924 1.5651 1.5651 1.5934 1.5934 5.4108 5.4108 5.4236 5.4236 5.5118 5.5118 6.0960 6.0960 6.1445 6.1445 8.8292 8.8292 12.3399 12.3399 k = 0.0556 0.0556-0.0000 ( 2831 PWs) bands (ev): -23.5754 -23.5754 -17.9711 -17.9711 -17.5037 -17.5037 -17.5015 -17.5015 -7.2305 -7.2305 -6.9688 -6.9688 -6.9658 -6.9658 -0.2988 -0.2988 -0.2639 -0.2639 -0.2597 -0.2597 1.3891 1.3891 1.4104 1.4104 1.4420 1.4420 1.5085 1.5085 1.5748 1.5748 1.5990 1.5990 5.4050 5.4050 5.4147 5.4147 5.5038 5.5038 6.0899 6.0899 6.1255 6.1255 8.7921 8.7921 12.3228 12.3229 k = 0.0463 0.0463-0.0000 ( 2831 PWs) bands (ev): -23.5757 -23.5757 -17.9730 -17.9730 -17.5028 -17.5028 -17.5012 -17.5012 -7.2308 -7.2308 -6.9687 -6.9687 -6.9666 -6.9666 -0.2896 -0.2896 -0.2655 -0.2655 -0.2614 -0.2614 1.3998 1.3998 1.4148 1.4148 1.4432 1.4432 1.5218 1.5218 1.5848 1.5848 1.6038 1.6038 5.3999 5.3999 5.4069 5.4069 5.4970 5.4970 6.0846 6.0846 6.1093 6.1093 8.7604 8.7604 12.3079 12.3083 k = 0.0370 0.0370-0.0000 ( 2831 PWs) bands (ev): -23.5760 -23.5760 -17.9746 -17.9746 -17.5020 -17.5020 -17.5010 -17.5010 -7.2310 -7.2310 -6.9686 -6.9686 -6.9673 -6.9673 -0.2821 -0.2821 -0.2666 -0.2666 -0.2627 -0.2627 1.4079 1.4079 1.4178 1.4178 1.4450 1.4450 1.5321 1.5321 1.5944 1.5944 1.6079 1.6079 5.3958 5.3958 5.4004 5.4004 5.4915 5.4915 6.0802 6.0802 6.0960 6.0960 8.7343 8.7343 12.2960 12.2964 k = 0.0278 0.0278-0.0000 ( 2833 PWs) bands (ev): -23.5762 -23.5762 -17.9759 -17.9759 -17.5014 -17.5014 -17.5009 -17.5009 -7.2313 -7.2313 -6.9685 -6.9685 -6.9678 -6.9678 -0.2766 -0.2766 -0.2671 -0.2671 -0.2638 -0.2638 1.4139 1.4139 1.4196 1.4196 1.4471 1.4471 1.5396 1.5396 1.6029 1.6029 1.6111 1.6111 5.3926 5.3926 5.3952 5.3952 5.4872 5.4872 6.0767 6.0767 6.0856 6.0856 8.7139 8.7139 12.2860 12.2862 k = 0.0185 0.0185-0.0000 ( 2821 PWs) bands (ev): -23.5763 -23.5763 -17.9768 -17.9768 -17.5010 -17.5010 -17.5007 -17.5007 -7.2314 -7.2314 -6.9685 -6.9685 -6.9682 -6.9682 -0.2735 -0.2735 -0.2667 -0.2667 -0.2645 -0.2645 1.4180 1.4180 1.4206 1.4206 1.4489 1.4489 1.5447 1.5447 1.6096 1.6096 1.6134 1.6134 5.3903 5.3903 5.3915 5.3915 5.4842 5.4842 6.0742 6.0742 6.0781 6.0781 8.6992 8.6992 12.2792 12.2795 k = 0.0093 0.0093-0.0000 ( 2801 PWs) bands (ev): -23.5764 -23.5764 -17.9773 -17.9773 -17.5007 -17.5007 -17.5007 -17.5007 -7.2314 -7.2314 -6.9684 -6.9684 -6.9683 -6.9683 -0.2723 -0.2723 -0.2656 -0.2656 -0.2650 -0.2650 1.4204 1.4204 1.4211 1.4211 1.4502 1.4502 1.5475 1.5475 1.6138 1.6138 1.6148 1.6148 5.3890 5.3890 5.3893 5.3893 5.4824 5.4824 6.0727 6.0727 6.0737 6.0737 8.6904 8.6904 12.2750 12.2750 k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -23.5764 -23.5764 -17.9775 -17.9775 -17.5006 -17.5006 -17.5006 -17.5006 -7.2315 -7.2315 -6.9684 -6.9684 -6.9684 -6.9684 -0.2721 -0.2721 -0.2651 -0.2651 -0.2651 -0.2651 1.4212 1.4212 1.4212 1.4212 1.4507 1.4507 1.5485 1.5485 1.6153 1.6153 1.6153 1.6153 5.3885 5.3885 5.3885 5.3885 5.4818 5.4818 6.0722 6.0722 6.0722 6.0722 8.6875 8.6875 12.2736 12.2736 k = 0.0000 0.0000 0.0000 ( 2801 PWs) bands (ev): -23.5764 -23.5764 -17.9775 -17.9775 -17.5006 -17.5006 -17.5006 -17.5006 -7.2315 -7.2315 -6.9684 -6.9684 -6.9684 -6.9684 -0.2721 -0.2721 -0.2651 -0.2651 -0.2651 -0.2651 1.4212 1.4212 1.4212 1.4212 1.4507 1.4507 1.5485 1.5485 1.6153 1.6153 1.6153 1.6153 5.3885 5.3885 5.3885 5.3885 5.4818 5.4818 6.0722 6.0722 6.0722 6.0722 8.6875 8.6875 12.2736 12.2736 k = 0.0075 0.0075 0.0075 ( 2801 PWs) bands (ev): -23.5764 -23.5764 -17.9773 -17.9773 -17.5007 -17.5007 -17.5007 -17.5007 -7.2314 -7.2314 -6.9684 -6.9684 -6.9683 -6.9683 -0.2723 -0.2723 -0.2656 -0.2656 -0.2650 -0.2650 1.4204 1.4204 1.4211 1.4211 1.4503 1.4503 1.5476 1.5476 1.6139 1.6139 1.6148 1.6148 5.3891 5.3891 5.3892 5.3892 5.4824 5.4824 6.0732 6.0732 6.0732 6.0732 8.6903 8.6903 12.2750 12.2750 k = 0.0149 0.0149 0.0149 ( 2819 PWs) bands (ev): -23.5763 -23.5763 -17.9768 -17.9768 -17.5009 -17.5009 -17.5009 -17.5009 -7.2314 -7.2314 -6.9685 -6.9685 -6.9681 -6.9681 -0.2734 -0.2734 -0.2666 -0.2666 -0.2646 -0.2646 1.4179 1.4179 1.4207 1.4207 1.4490 1.4490 1.5448 1.5448 1.6097 1.6097 1.6134 1.6134 5.3907 5.3907 5.3910 5.3910 5.4841 5.4841 6.0760 6.0760 6.0761 6.0761 8.6989 8.6989 12.2792 12.2792 k = 0.0224 0.0224 0.0224 ( 2831 PWs) bands (ev): -23.5762 -23.5762 -17.9759 -17.9759 -17.5011 -17.5011 -17.5011 -17.5011 -7.2313 -7.2313 -6.9686 -6.9686 -6.9678 -6.9678 -0.2764 -0.2764 -0.2671 -0.2671 -0.2639 -0.2639 1.4139 1.4139 1.4196 1.4196 1.4474 1.4474 1.5399 1.5399 1.6032 1.6032 1.6112 1.6112 5.3935 5.3935 5.3941 5.3941 5.4870 5.4870 6.0808 6.0808 6.0810 6.0810 8.7132 8.7132 12.2862 12.2862 k = 0.0299 0.0299 0.0299 ( 2834 PWs) bands (ev): -23.5760 -23.5760 -17.9747 -17.9747 -17.5015 -17.5015 -17.5015 -17.5015 -7.2311 -7.2311 -6.9687 -6.9687 -6.9672 -6.9672 -0.2816 -0.2816 -0.2667 -0.2667 -0.2629 -0.2629 1.4082 1.4082 1.4172 1.4172 1.4459 1.4459 1.5325 1.5325 1.5948 1.5948 1.6081 1.6081 5.3974 5.3974 5.3984 5.3984 5.4911 5.4911 6.0876 6.0876 6.0879 6.0879 8.7330 8.7330 12.2960 12.2960 k = 0.0373 0.0373 0.0373 ( 2834 PWs) bands (ev): -23.5757 -23.5757 -17.9732 -17.9732 -17.5020 -17.5020 -17.5020 -17.5020 -7.2308 -7.2308 -6.9688 -6.9688 -6.9665 -6.9665 -0.2888 -0.2888 -0.2656 -0.2656 -0.2617 -0.2617 1.4008 1.4008 1.4126 1.4126 1.4454 1.4454 1.5221 1.5221 1.5854 1.5854 1.6044 1.6044 5.4025 5.4025 5.4039 5.4039 5.4964 5.4964 6.0963 6.0963 6.0967 6.0967 8.7584 8.7584 12.3086 12.3086 k = 0.0448 0.0448 0.0448 ( 2849 PWs) bands (ev): -23.5755 -23.5755 -17.9713 -17.9713 -17.5026 -17.5026 -17.5025 -17.5025 -7.2305 -7.2305 -6.9690 -6.9690 -6.9657 -6.9657 -0.2977 -0.2977 -0.2642 -0.2642 -0.2602 -0.2602 1.3918 1.3918 1.4055 1.4055 1.4461 1.4461 1.5080 1.5080 1.5757 1.5757 1.6000 1.6000 5.4085 5.4085 5.4106 5.4106 5.5027 5.5027 6.1068 6.1068 6.1074 6.1074 8.7892 8.7892 12.3238 12.3239 k = 0.0522 0.0522 0.0522 ( 2849 PWs) bands (ev): -23.5751 -23.5751 -17.9690 -17.9690 -17.5033 -17.5033 -17.5032 -17.5032 -7.2302 -7.2302 -6.9692 -6.9692 -6.9647 -6.9647 -0.3083 -0.3083 -0.2624 -0.2624 -0.2584 -0.2584 1.3810 1.3810 1.3959 1.3959 1.4480 1.4480 1.4898 1.4898 1.5666 1.5666 1.5951 1.5951 5.4156 5.4156 5.4184 5.4184 5.5101 5.5101 6.1193 6.1193 6.1200 6.1200 8.8253 8.8253 12.3418 12.3418 k = 0.0597 0.0597 0.0597 ( 2848 PWs) bands (ev): -23.5747 -23.5747 -17.9664 -17.9664 -17.5040 -17.5040 -17.5039 -17.5039 -7.2299 -7.2299 -6.9695 -6.9695 -6.9636 -6.9636 -0.3204 -0.3204 -0.2604 -0.2604 -0.2565 -0.2565 1.3685 1.3685 1.3838 1.3838 1.4510 1.4510 1.4675 1.4675 1.5584 1.5584 1.5899 1.5899 5.4237 5.4237 5.4273 5.4273 5.5186 5.5186 6.1335 6.1335 6.1345 6.1345 8.8665 8.8665 12.3623 12.3624 k = 0.0672 0.0672 0.0672 ( 2854 PWs) bands (ev): -23.5743 -23.5743 -17.9635 -17.9635 -17.5049 -17.5049 -17.5048 -17.5048 -7.2295 -7.2295 -6.9698 -6.9698 -6.9625 -6.9625 -0.3340 -0.3340 -0.2581 -0.2581 -0.2543 -0.2543 1.3542 1.3542 1.3696 1.3696 1.4414 1.4414 1.4549 1.4549 1.5510 1.5510 1.5845 1.5845 5.4327 5.4327 5.4372 5.4372 5.5280 5.5280 6.1495 6.1495 6.1507 6.1507 8.9127 8.9127 12.3854 12.3855 k = 0.0746 0.0746 0.0746 ( 2848 PWs) bands (ev): -23.5738 -23.5738 -17.9603 -17.9603 -17.5059 -17.5059 -17.5057 -17.5057 -7.2291 -7.2291 -6.9701 -6.9701 -6.9612 -6.9612 -0.3491 -0.3491 -0.2555 -0.2555 -0.2519 -0.2519 1.3383 1.3383 1.3532 1.3532 1.4122 1.4122 1.4594 1.4594 1.5443 1.5443 1.5789 1.5789 5.4427 5.4427 5.4481 5.4481 5.5384 5.5384 6.1673 6.1673 6.1687 6.1687 8.9637 8.9637 12.4109 12.4110 k = 0.0821 0.0821 0.0821 ( 2842 PWs) bands (ev): -23.5733 -23.5733 -17.9567 -17.9567 -17.5069 -17.5069 -17.5068 -17.5068 -7.2288 -7.2288 -6.9706 -6.9706 -6.9598 -6.9598 -0.3656 -0.3656 -0.2528 -0.2528 -0.2494 -0.2494 1.3207 1.3207 1.3346 1.3346 1.3803 1.3803 1.4644 1.4644 1.5382 1.5382 1.5733 1.5733 5.4536 5.4536 5.4599 5.4599 5.5497 5.5497 6.1868 6.1868 6.1884 6.1884 9.0193 9.0193 12.4388 12.4390 k = 0.0896 0.0896 0.0896 ( 2842 PWs) bands (ev): -23.5727 -23.5727 -17.9528 -17.9528 -17.5081 -17.5081 -17.5079 -17.5079 -7.2285 -7.2285 -6.9710 -6.9710 -6.9584 -6.9584 -0.3835 -0.3835 -0.2499 -0.2499 -0.2467 -0.2467 1.3015 1.3015 1.3137 1.3137 1.3464 1.3464 1.4701 1.4701 1.5326 1.5326 1.5678 1.5678 5.4652 5.4652 5.4725 5.4725 5.5617 5.5617 6.2079 6.2079 6.2098 6.2098 9.0792 9.0792 12.4690 12.4692 k = 0.0970 0.0970 0.0970 ( 2842 PWs) bands (ev): -23.5721 -23.5721 -17.9485 -17.9485 -17.5093 -17.5093 -17.5091 -17.5091 -7.2282 -7.2282 -6.9716 -6.9716 -6.9570 -6.9570 -0.4026 -0.4026 -0.2469 -0.2469 -0.2439 -0.2439 1.2807 1.2807 1.2892 1.2892 1.3121 1.3121 1.4762 1.4762 1.5275 1.5275 1.5624 1.5624 5.4777 5.4777 5.4860 5.4860 5.5746 5.5746 6.2306 6.2306 6.2327 6.2327 9.1434 9.1434 12.5014 12.5016 k = 0.1045 0.1045 0.1045 ( 2836 PWs) bands (ev): -23.5715 -23.5715 -17.9440 -17.9440 -17.5106 -17.5106 -17.5103 -17.5103 -7.2280 -7.2280 -6.9722 -6.9722 -6.9555 -6.9555 -0.4230 -0.4230 -0.2438 -0.2438 -0.2410 -0.2410 1.2583 1.2583 1.2586 1.2586 1.2809 1.2809 1.4827 1.4827 1.5229 1.5229 1.5573 1.5573 5.4908 5.4908 5.5002 5.5002 5.5883 5.5883 6.2549 6.2549 6.2572 6.2572 9.2115 9.2115 12.5359 12.5361 k = 0.1119 0.1119 0.1119 ( 2836 PWs) bands (ev): -23.5708 -23.5708 -17.9391 -17.9391 -17.5120 -17.5120 -17.5117 -17.5117 -7.2278 -7.2278 -6.9730 -6.9730 -6.9540 -6.9540 -0.4446 -0.4446 -0.2406 -0.2406 -0.2380 -0.2380 1.2207 1.2207 1.2351 1.2351 1.2534 1.2534 1.4894 1.4894 1.5191 1.5191 1.5525 1.5525 5.5047 5.5047 5.5150 5.5150 5.6025 5.6025 6.2806 6.2806 6.2831 6.2831 9.2834 9.2834 12.5724 12.5724 k = 0.1194 0.1194 0.1194 ( 2824 PWs) bands (ev): -23.5701 -23.5701 -17.9339 -17.9339 -17.5135 -17.5135 -17.5131 -17.5131 -7.2277 -7.2277 -6.9738 -6.9738 -6.9526 -6.9526 -0.4673 -0.4673 -0.2374 -0.2374 -0.2350 -0.2350 1.1796 1.1796 1.2103 1.2103 1.2268 1.2268 1.4959 1.4959 1.5163 1.5163 1.5480 1.5480 5.5191 5.5191 5.5305 5.5305 5.6175 5.6175 6.3078 6.3078 6.3105 6.3105 9.3588 9.3588 12.6107 12.6110 k = 0.1269 0.1269 0.1269 ( 2824 PWs) bands (ev): -23.5693 -23.5693 -17.9284 -17.9284 -17.5150 -17.5150 -17.5146 -17.5146 -7.2278 -7.2278 -6.9747 -6.9747 -6.9512 -6.9512 -0.4911 -0.4911 -0.2341 -0.2341 -0.2321 -0.2321 1.1367 1.1367 1.1845 1.1845 1.1997 1.1997 1.5010 1.5010 1.5159 1.5159 1.5440 1.5440 5.5341 5.5341 5.5465 5.5465 5.6330 5.6330 6.3363 6.3363 6.3391 6.3391 9.4374 9.4374 12.6507 12.6511 k = 0.1343 0.1343 0.1343 ( 2824 PWs) bands (ev): -23.5685 -23.5685 -17.9226 -17.9226 -17.5166 -17.5166 -17.5162 -17.5162 -7.2279 -7.2279 -6.9757 -6.9757 -6.9500 -6.9500 -0.5159 -0.5159 -0.2309 -0.2309 -0.2291 -0.2291 1.0927 1.0927 1.1577 1.1577 1.1720 1.1720 1.5026 1.5026 1.5199 1.5199 1.5405 1.5405 5.5497 5.5497 5.5630 5.5630 5.6490 5.6490 6.3661 6.3661 6.3690 6.3690 9.5191 9.5191 12.6921 12.6926 k = 0.1418 0.1418 0.1418 ( 2824 PWs) bands (ev): -23.5677 -23.5677 -17.9166 -17.9166 -17.5183 -17.5183 -17.5178 -17.5178 -7.2282 -7.2282 -6.9769 -6.9769 -6.9488 -6.9488 -0.5417 -0.5417 -0.2278 -0.2278 -0.2262 -0.2262 1.0479 1.0479 1.1300 1.1300 1.1436 1.1436 1.5019 1.5019 1.5271 1.5271 1.5376 1.5376 5.5657 5.5657 5.5800 5.5800 5.6654 5.6654 6.3971 6.3971 6.4002 6.4002 9.6036 9.6036 12.7350 12.7354 k = 0.1493 0.1493 0.1493 ( 2827 PWs) bands (ev): -23.5669 -23.5669 -17.9102 -17.9102 -17.5200 -17.5200 -17.5194 -17.5194 -7.2286 -7.2286 -6.9782 -6.9782 -6.9478 -6.9478 -0.5684 -0.5684 -0.2247 -0.2247 -0.2234 -0.2234 1.0027 1.0027 1.1016 1.1016 1.1145 1.1145 1.5007 1.5007 1.5352 1.5352 1.5358 1.5358 5.5821 5.5821 5.5973 5.5973 5.6822 5.6822 6.4292 6.4292 6.4324 6.4324 9.6907 9.6907 12.7791 12.7798 k = 0.1567 0.1567 0.1567 ( 2827 PWs) bands (ev): -23.5661 -23.5661 -17.9036 -17.9036 -17.5218 -17.5218 -17.5212 -17.5212 -7.2292 -7.2292 -6.9796 -6.9796 -6.9469 -6.9469 -0.5959 -0.5959 -0.2218 -0.2218 -0.2208 -0.2208 0.9572 0.9572 1.0726 1.0726 1.0849 1.0849 1.4999 1.4999 1.5335 1.5335 1.5451 1.5451 5.5989 5.5989 5.6149 5.6149 5.6995 5.6995 6.4624 6.4624 6.4657 6.4657 9.7801 9.7801 12.8247 12.8251 k = 0.1642 0.1642 0.1642 ( 2827 PWs) bands (ev): -23.5652 -23.5652 -17.8967 -17.8967 -17.5236 -17.5236 -17.5230 -17.5230 -7.2299 -7.2299 -6.9811 -6.9811 -6.9462 -6.9462 -0.6243 -0.6243 -0.2190 -0.2190 -0.2183 -0.2183 0.9119 0.9119 1.0430 1.0430 1.0549 1.0549 1.4995 1.4995 1.5324 1.5324 1.5549 1.5549 5.6160 5.6160 5.6329 5.6329 5.7170 5.7170 6.4966 6.4966 6.4999 6.4999 9.8717 9.8717 12.8703 12.8710 k = 0.1716 0.1716 0.1716 ( 2815 PWs) bands (ev): -23.5644 -23.5644 -17.8895 -17.8895 -17.5255 -17.5255 -17.5248 -17.5248 -7.2308 -7.2308 -6.9827 -6.9827 -6.9458 -6.9458 -0.6534 -0.6534 -0.2165 -0.2165 -0.2160 -0.2160 0.8668 0.8668 1.0131 1.0131 1.0246 1.0246 1.4999 1.4999 1.5322 1.5322 1.5651 1.5651 5.6335 5.6335 5.6511 5.6511 5.7349 5.7349 6.5318 6.5318 6.5351 6.5351 9.9650 9.9650 12.9168 12.9177 k = 0.1791 0.1791 0.1791 ( 2815 PWs) bands (ev): -23.5635 -23.5635 -17.8821 -17.8821 -17.5274 -17.5274 -17.5266 -17.5266 -7.2318 -7.2318 -6.9845 -6.9845 -6.9455 -6.9455 -0.6832 -0.6832 -0.2141 -0.2141 -0.2139 -0.2139 0.8223 0.8223 0.9829 0.9829 0.9940 0.9940 1.5009 1.5009 1.5326 1.5326 1.5756 1.5756 5.6512 5.6512 5.6694 5.6694 5.7529 5.7529 6.5678 6.5678 6.5711 6.5711 10.0600 10.0600 12.9640 12.9645 k = 0.1866 0.1866 0.1866 ( 2815 PWs) bands (ev): -23.5626 -23.5626 -17.8744 -17.8744 -17.5294 -17.5294 -17.5285 -17.5285 -7.2331 -7.2331 -6.9865 -6.9865 -6.9456 -6.9456 -0.7138 -0.7138 -0.2121 -0.2121 -0.2120 -0.2120 0.7784 0.7784 0.9525 0.9525 0.9632 0.9632 1.5026 1.5026 1.5339 1.5339 1.5865 1.5865 5.6691 5.6691 5.6879 5.6879 5.7711 5.7711 6.6046 6.6046 6.6079 6.6079 10.1564 10.1564 13.0104 13.0115 k = 0.1940 0.1940 0.1940 ( 2812 PWs) bands (ev): -23.5617 -23.5617 -17.8665 -17.8665 -17.5314 -17.5314 -17.5305 -17.5305 -7.2345 -7.2345 -6.9886 -6.9886 -6.9459 -6.9459 -0.7449 -0.7449 -0.2106 -0.2106 -0.2103 -0.2103 0.7355 0.7355 0.9220 0.9220 0.9324 0.9324 1.5052 1.5052 1.5360 1.5360 1.5976 1.5976 5.6872 5.6872 5.7065 5.7065 5.7895 5.7895 6.6421 6.6421 6.6453 6.6453 10.2538 10.2538 13.0565 13.0579 k = 0.2015 0.2015 0.2015 ( 2818 PWs) bands (ev): -23.5608 -23.5608 -17.8585 -17.8585 -17.5334 -17.5334 -17.5324 -17.5324 -7.2361 -7.2361 -6.9908 -6.9908 -6.9465 -6.9465 -0.7767 -0.7767 -0.2093 -0.2093 -0.2088 -0.2088 0.6936 0.6936 0.8915 0.8915 0.9016 0.9016 1.5086 1.5086 1.5390 1.5390 1.6089 1.6089 5.7053 5.7053 5.7251 5.7251 5.8079 5.8079 6.6802 6.6802 6.6833 6.6833 10.3522 10.3522 13.1030 13.1032 k = 0.2090 0.2090 0.2090 ( 2818 PWs) bands (ev): -23.5599 -23.5599 -17.8502 -17.8502 -17.5354 -17.5354 -17.5344 -17.5344 -7.2379 -7.2379 -6.9932 -6.9932 -6.9474 -6.9474 -0.8090 -0.8090 -0.2084 -0.2084 -0.2077 -0.2077 0.6529 0.6529 0.8611 0.8611 0.8710 0.8710 1.5128 1.5128 1.5428 1.5428 1.6205 1.6205 5.7236 5.7236 5.7437 5.7437 5.8264 5.8264 6.7189 6.7189 6.7220 6.7220 10.4511 10.4511 13.1459 13.1475 k = 0.2164 0.2164 0.2164 ( 2824 PWs) bands (ev): -23.5590 -23.5590 -17.8417 -17.8417 -17.5375 -17.5375 -17.5364 -17.5364 -7.2400 -7.2400 -6.9957 -6.9957 -6.9487 -6.9487 -0.8418 -0.8418 -0.2078 -0.2078 -0.2069 -0.2069 0.6136 0.6136 0.8309 0.8309 0.8405 0.8405 1.5180 1.5180 1.5476 1.5476 1.6322 1.6322 5.7419 5.7419 5.7623 5.7623 5.8449 5.8449 6.7580 6.7580 6.7610 6.7610 10.5504 10.5504 13.1886 13.1894 k = 0.2239 0.2239 0.2239 ( 2812 PWs) bands (ev): -23.5581 -23.5581 -17.8331 -17.8331 -17.5395 -17.5395 -17.5383 -17.5383 -7.2421 -7.2421 -6.9984 -6.9984 -6.9503 -6.9503 -0.8750 -0.8750 -0.2076 -0.2076 -0.2064 -0.2064 0.5759 0.5759 0.8010 0.8010 0.8104 0.8104 1.5240 1.5240 1.5533 1.5533 1.6441 1.6441 5.7603 5.7603 5.7808 5.7808 5.8634 5.8634 6.7977 6.7977 6.8006 6.8006 10.6498 10.6498 13.2277 13.2289 k = 0.2313 0.2313 0.2313 ( 2812 PWs) bands (ev): -23.5572 -23.5572 -17.8243 -17.8243 -17.5416 -17.5416 -17.5403 -17.5403 -7.2445 -7.2445 -7.0012 -7.0012 -6.9523 -6.9523 -0.9087 -0.9087 -0.2077 -0.2077 -0.2064 -0.2064 0.5398 0.5398 0.7713 0.7713 0.7806 0.7806 1.5309 1.5309 1.5598 1.5598 1.6561 1.6561 5.7786 5.7786 5.7993 5.7993 5.8818 5.8818 6.8377 6.8377 6.8404 6.8404 10.7490 10.7490 13.2623 13.2654 k = 0.2388 0.2388 0.2388 ( 2806 PWs) bands (ev): -23.5563 -23.5563 -17.8154 -17.8154 -17.5436 -17.5436 -17.5423 -17.5423 -7.2471 -7.2471 -7.0041 -7.0041 -6.9546 -6.9546 -0.9427 -0.9427 -0.2082 -0.2082 -0.2068 -0.2068 0.5055 0.5055 0.7421 0.7421 0.7511 0.7511 1.5387 1.5387 1.5673 1.5673 1.6682 1.6682 5.7969 5.7969 5.8176 5.8176 5.9001 5.9001 6.8779 6.8779 6.8805 6.8805 10.8477 10.8477 13.2932 13.2932 k = 0.2463 0.2463 0.2463 ( 2812 PWs) bands (ev): -23.5554 -23.5554 -17.8064 -17.8064 -17.5457 -17.5457 -17.5444 -17.5444 -7.2499 -7.2499 -7.0072 -7.0072 -6.9573 -6.9573 -0.9771 -0.9771 -0.2091 -0.2091 -0.2075 -0.2075 0.4730 0.4730 0.7133 0.7133 0.7222 0.7222 1.5474 1.5474 1.5757 1.5757 1.6803 1.6803 5.8150 5.8150 5.8357 5.8357 5.9183 5.9183 6.9183 6.9183 6.9207 6.9207 10.9457 10.9457 13.3200 13.3224 k = 0.2537 0.2537 0.2537 ( 2812 PWs) bands (ev): -23.5545 -23.5545 -17.7973 -17.7973 -17.5478 -17.5478 -17.5463 -17.5463 -7.2529 -7.2529 -7.0104 -7.0104 -6.9603 -6.9603 -1.0117 -1.0117 -0.2103 -0.2103 -0.2086 -0.2086 0.4425 0.4425 0.6851 0.6851 0.6938 0.6938 1.5570 1.5570 1.5850 1.5850 1.6926 1.6926 5.8331 5.8331 5.8536 5.8536 5.9363 5.9363 6.9588 6.9588 6.9611 6.9611 11.0425 11.0425 13.3371 13.3373 k = 0.2612 0.2612 0.2612 ( 2806 PWs) bands (ev): -23.5537 -23.5537 -17.7881 -17.7881 -17.5498 -17.5498 -17.5483 -17.5483 -7.2560 -7.2560 -7.0137 -7.0137 -6.9638 -6.9638 -1.0465 -1.0465 -0.2120 -0.2120 -0.2101 -0.2101 0.4139 0.4139 0.6574 0.6574 0.6660 0.6660 1.5674 1.5674 1.5951 1.5951 1.7048 1.7048 5.8510 5.8510 5.8713 5.8713 5.9542 5.9542 6.9995 6.9995 7.0016 7.0016 11.1380 11.1380 13.3482 13.3482 k = 0.2687 0.2687 0.2687 ( 2812 PWs) bands (ev): -23.5529 -23.5529 -17.7789 -17.7789 -17.5518 -17.5518 -17.5503 -17.5503 -7.2594 -7.2594 -7.0171 -7.0171 -6.9675 -6.9675 -1.0814 -1.0814 -0.2139 -0.2139 -0.2121 -0.2121 0.3873 0.3873 0.6304 0.6304 0.6389 0.6389 1.5785 1.5785 1.6060 1.6060 1.7170 1.7170 5.8686 5.8686 5.8887 5.8887 5.9718 5.9718 7.0400 7.0400 7.0420 7.0420 11.2318 11.2318 13.3511 13.3511 k = 0.2761 0.2761 0.2761 ( 2818 PWs) bands (ev): -23.5520 -23.5520 -17.7696 -17.7696 -17.5539 -17.5539 -17.5523 -17.5523 -7.2629 -7.2629 -7.0207 -7.0207 -6.9716 -6.9716 -1.1163 -1.1163 -0.2163 -0.2163 -0.2143 -0.2143 0.3627 0.3627 0.6040 0.6040 0.6124 0.6124 1.5905 1.5905 1.6176 1.6176 1.7292 1.7292 5.8861 5.8861 5.9059 5.9059 5.9891 5.9891 7.0805 7.0805 7.0823 7.0823 11.3235 11.3235 13.3457 13.3457 k = 0.2836 0.2836 0.2836 ( 2812 PWs) bands (ev): -23.5512 -23.5512 -17.7603 -17.7603 -17.5558 -17.5558 -17.5542 -17.5542 -7.2665 -7.2665 -7.0243 -7.0243 -6.9760 -6.9760 -1.1512 -1.1512 -0.2189 -0.2189 -0.2170 -0.2170 0.3402 0.3402 0.5783 0.5783 0.5866 0.5866 1.6031 1.6031 1.6300 1.6300 1.7414 1.7414 5.9033 5.9033 5.9227 5.9227 6.0062 6.0062 7.1209 7.1209 7.1225 7.1225 11.4128 11.4128 13.3321 13.3321 k = 0.2910 0.2910 0.2910 ( 2806 PWs) bands (ev): -23.5505 -23.5505 -17.7510 -17.7510 -17.5578 -17.5578 -17.5561 -17.5561 -7.2702 -7.2702 -7.0280 -7.0280 -6.9807 -6.9807 -1.1860 -1.1860 -0.2219 -0.2219 -0.2199 -0.2199 0.3197 0.3197 0.5534 0.5534 0.5616 0.5616 1.6164 1.6164 1.6431 1.6431 1.7535 1.7535 5.9203 5.9203 5.9392 5.9392 6.0230 6.0230 7.1610 7.1610 7.1624 7.1624 11.4995 11.4995 13.3109 13.3109 k = 0.2985 0.2985 0.2985 ( 2812 PWs) bands (ev): -23.5497 -23.5497 -17.7417 -17.7417 -17.5597 -17.5597 -17.5579 -17.5579 -7.2741 -7.2741 -7.0317 -7.0317 -6.9858 -6.9858 -1.2205 -1.2205 -0.2252 -0.2252 -0.2232 -0.2232 0.3011 0.3011 0.5293 0.5293 0.5374 0.5374 1.6303 1.6303 1.6568 1.6568 1.7654 1.7654 5.9369 5.9369 5.9554 5.9554 6.0394 6.0394 7.2007 7.2007 7.2020 7.2020 11.5830 11.5830 13.2829 13.2829 k = 0.3060 0.3060 0.3060 ( 2809 PWs) bands (ev): -23.5490 -23.5490 -17.7325 -17.7325 -17.5616 -17.5616 -17.5598 -17.5598 -7.2781 -7.2781 -7.0355 -7.0355 -6.9910 -6.9910 -1.2548 -1.2548 -0.2287 -0.2287 -0.2267 -0.2267 0.2845 0.2845 0.5060 0.5060 0.5140 0.5140 1.6447 1.6447 1.6710 1.6710 1.7772 1.7772 5.9533 5.9533 5.9711 5.9711 6.0555 6.0555 7.2401 7.2401 7.2412 7.2412 11.6631 11.6631 13.2492 13.2492 k = 0.3134 0.3134 0.3134 ( 2803 PWs) bands (ev): -23.5482 -23.5482 -17.7234 -17.7234 -17.5634 -17.5634 -17.5615 -17.5615 -7.2822 -7.2822 -7.0393 -7.0393 -6.9964 -6.9964 -1.2887 -1.2887 -0.2325 -0.2325 -0.2306 -0.2306 0.2697 0.2697 0.4835 0.4835 0.4915 0.4915 1.6595 1.6595 1.6856 1.6856 1.7888 1.7888 5.9693 5.9693 5.9864 5.9864 6.0712 6.0712 7.2790 7.2790 7.2800 7.2800 11.7395 11.7395 13.2106 13.2106 k = 0.3209 0.3209 0.3209 ( 2803 PWs) bands (ev): -23.5476 -23.5476 -17.7144 -17.7144 -17.5652 -17.5652 -17.5633 -17.5633 -7.2864 -7.2864 -7.0432 -7.0432 -7.0021 -7.0021 -1.3221 -1.3221 -0.2365 -0.2365 -0.2346 -0.2346 0.2567 0.2567 0.4619 0.4619 0.4699 0.4699 1.6748 1.6748 1.7007 1.7007 1.8003 1.8003 5.9849 5.9849 6.0013 6.0013 6.0864 6.0864 7.3174 7.3174 7.3182 7.3182 11.8118 11.8118 13.1681 13.1681 k = 0.3284 0.3284 0.3284 ( 2809 PWs) bands (ev): -23.5469 -23.5469 -17.7055 -17.7055 -17.5670 -17.5670 -17.5650 -17.5650 -7.2907 -7.2907 -7.0471 -7.0471 -7.0079 -7.0079 -1.3550 -1.3550 -0.2407 -0.2407 -0.2389 -0.2389 0.2454 0.2454 0.4411 0.4411 0.4491 0.4491 1.6903 1.6903 1.7160 1.7160 1.8115 1.8115 6.0001 6.0001 6.0158 6.0158 6.1012 6.1012 7.3551 7.3551 7.3559 7.3559 11.8797 11.8797 13.1227 13.1227 k = 0.3358 0.3358 0.3358 ( 2815 PWs) bands (ev): -23.5463 -23.5463 -17.6968 -17.6968 -17.5687 -17.5687 -17.5667 -17.5667 -7.2950 -7.2950 -7.0510 -7.0510 -7.0139 -7.0139 -1.3871 -1.3871 -0.2451 -0.2451 -0.2433 -0.2433 0.2357 0.2357 0.4213 0.4213 0.4292 0.4292 1.7060 1.7060 1.7316 1.7316 1.8225 1.8225 6.0148 6.0148 6.0297 6.0297 6.1156 6.1156 7.3922 7.3922 7.3928 7.3928 11.9430 11.9430 13.0750 13.0750 k = 0.3433 0.3433 0.3433 ( 2809 PWs) bands (ev): -23.5456 -23.5456 -17.6882 -17.6882 -17.5704 -17.5704 -17.5683 -17.5683 -7.2993 -7.2993 -7.0548 -7.0548 -7.0199 -7.0199 -1.4186 -1.4186 -0.2495 -0.2495 -0.2479 -0.2479 0.2275 0.2275 0.4024 0.4024 0.4103 0.4103 1.7219 1.7219 1.7474 1.7474 1.8332 1.8332 6.0291 6.0291 6.0432 6.0432 6.1295 6.1295 7.4285 7.4285 7.4290 7.4290 12.0014 12.0014 13.0258 13.0258 k = 0.3507 0.3507 0.3507 ( 2821 PWs) bands (ev): -23.5451 -23.5451 -17.6799 -17.6799 -17.5720 -17.5720 -17.5698 -17.5698 -7.3036 -7.3036 -7.0586 -7.0586 -7.0260 -7.0260 -1.4492 -1.4492 -0.2541 -0.2541 -0.2526 -0.2526 0.2207 0.2207 0.3844 0.3844 0.3923 0.3923 1.7377 1.7377 1.7631 1.7631 1.8436 1.8436 6.0429 6.0429 6.0561 6.0561 6.1429 6.1429 7.4638 7.4638 7.4642 7.4642 12.0547 12.0547 12.9757 12.9757 k = 0.3582 0.3582 0.3582 ( 2821 PWs) bands (ev): -23.5445 -23.5445 -17.6718 -17.6718 -17.5735 -17.5735 -17.5713 -17.5713 -7.3079 -7.3079 -7.0624 -7.0624 -7.0321 -7.0321 -1.4788 -1.4788 -0.2588 -0.2588 -0.2573 -0.2573 0.2153 0.2153 0.3673 0.3673 0.3752 0.3752 1.7536 1.7536 1.7789 1.7789 1.8537 1.8537 6.0563 6.0563 6.0686 6.0686 6.1558 6.1558 7.4982 7.4982 7.4985 7.4985 12.1030 12.1030 12.9252 12.9252 k = 0.3657 0.3657 0.3657 ( 2821 PWs) bands (ev): -23.5440 -23.5440 -17.6639 -17.6639 -17.5750 -17.5750 -17.5727 -17.5727 -7.3122 -7.3122 -7.0661 -7.0661 -7.0382 -7.0382 -1.5075 -1.5075 -0.2634 -0.2634 -0.2620 -0.2620 0.2110 0.2110 0.3511 0.3511 0.3590 0.3590 1.7692 1.7692 1.7945 1.7945 1.8635 1.8635 6.0691 6.0691 6.0805 6.0805 6.1682 6.1682 7.5316 7.5316 7.5318 7.5318 12.1461 12.1461 12.8748 12.8749 k = 0.3731 0.3731 0.3731 ( 2830 PWs) bands (ev): -23.5435 -23.5435 -17.6563 -17.6563 -17.5764 -17.5764 -17.5741 -17.5741 -7.3164 -7.3164 -7.0697 -7.0697 -7.0442 -7.0442 -1.5350 -1.5350 -0.2680 -0.2680 -0.2668 -0.2668 0.2078 0.2078 0.3359 0.3359 0.3438 0.3438 1.7847 1.7847 1.8099 1.8099 1.8730 1.8730 6.0814 6.0814 6.0918 6.0918 6.1800 6.1800 7.5638 7.5638 7.5640 7.5640 12.1840 12.1840 12.8250 12.8250 k = 0.3806 0.3806 0.3806 ( 2830 PWs) bands (ev): -23.5430 -23.5430 -17.6490 -17.6490 -17.5777 -17.5777 -17.5754 -17.5754 -7.3206 -7.3206 -7.0732 -7.0732 -7.0501 -7.0501 -1.5614 -1.5614 -0.2726 -0.2726 -0.2715 -0.2715 0.2056 0.2056 0.3215 0.3215 0.3295 0.3295 1.7997 1.7997 1.8251 1.8251 1.8820 1.8820 6.0931 6.0931 6.1026 6.1026 6.1912 6.1912 7.5949 7.5949 7.5950 7.5950 12.2169 12.2169 12.7761 12.7761 k = 0.3881 0.3881 0.3881 ( 2836 PWs) bands (ev): -23.5426 -23.5426 -17.6420 -17.6420 -17.5790 -17.5790 -17.5766 -17.5766 -7.3246 -7.3246 -7.0765 -7.0765 -7.0558 -7.0558 -1.5866 -1.5866 -0.2771 -0.2771 -0.2761 -0.2761 0.2041 0.2041 0.3081 0.3081 0.3161 0.3161 1.8144 1.8144 1.8398 1.8398 1.8907 1.8907 6.1042 6.1042 6.1128 6.1128 6.2019 6.2019 7.6247 7.6247 7.6247 7.6247 12.2450 12.2450 12.7284 12.7284 k = 0.3955 0.3955 0.3955 ( 2830 PWs) bands (ev): -23.5421 -23.5421 -17.6353 -17.6353 -17.5801 -17.5801 -17.5778 -17.5778 -7.3285 -7.3285 -7.0798 -7.0798 -7.0614 -7.0614 -1.6105 -1.6105 -0.2815 -0.2815 -0.2806 -0.2806 0.2035 0.2035 0.2957 0.2957 0.3037 0.3037 1.8285 1.8285 1.8541 1.8541 1.8990 1.8990 6.1148 6.1148 6.1224 6.1224 6.2120 6.2120 7.6530 7.6530 7.6530 7.6530 12.2686 12.2686 12.6824 12.6824 k = 0.4030 0.4030 0.4030 ( 2836 PWs) bands (ev): -23.5417 -23.5417 -17.6290 -17.6290 -17.5813 -17.5813 -17.5789 -17.5789 -7.3323 -7.3323 -7.0829 -7.0829 -7.0667 -7.0667 -1.6330 -1.6330 -0.2858 -0.2858 -0.2849 -0.2849 0.2034 0.2034 0.2841 0.2841 0.2922 0.2922 1.8420 1.8420 1.8677 1.8677 1.9069 1.9069 6.1246 6.1246 6.1314 6.1314 6.2214 6.2214 7.6799 7.6799 7.6799 7.6799 12.2880 12.2880 12.6382 12.6382 k = 0.4104 0.4104 0.4104 ( 2836 PWs) bands (ev): -23.5414 -23.5414 -17.6231 -17.6231 -17.5823 -17.5823 -17.5799 -17.5799 -7.3359 -7.3359 -7.0858 -7.0858 -7.0718 -7.0718 -1.6540 -1.6540 -0.2898 -0.2898 -0.2891 -0.2891 0.2038 0.2038 0.2735 0.2735 0.2816 0.2816 1.8548 1.8548 1.8808 1.8808 1.9143 1.9143 6.1339 6.1339 6.1397 6.1397 6.2302 6.2302 7.7052 7.7052 7.7052 7.7052 12.3035 12.3035 12.5962 12.5962 k = 0.4179 0.4179 0.4179 ( 2830 PWs) bands (ev): -23.5411 -23.5411 -17.6176 -17.6176 -17.5833 -17.5833 -17.5808 -17.5808 -7.3393 -7.3393 -7.0885 -7.0885 -7.0766 -7.0766 -1.6736 -1.6736 -0.2937 -0.2937 -0.2931 -0.2931 0.2046 0.2046 0.2637 0.2637 0.2719 0.2719 1.8668 1.8668 1.8931 1.8931 1.9213 1.9213 6.1425 6.1425 6.1475 6.1475 6.2384 6.2384 7.7289 7.7289 7.7290 7.7290 12.3155 12.3155 12.5567 12.5567 k = 0.4254 0.4254 0.4254 ( 2830 PWs) bands (ev): -23.5408 -23.5408 -17.6125 -17.6125 -17.5841 -17.5841 -17.5817 -17.5817 -7.3425 -7.3425 -7.0910 -7.0910 -7.0811 -7.0811 -1.6916 -1.6916 -0.2973 -0.2973 -0.2968 -0.2968 0.2057 0.2057 0.2548 0.2548 0.2631 0.2631 1.8779 1.8779 1.9046 1.9046 1.9279 1.9279 6.1504 6.1504 6.1546 6.1546 6.2459 6.2459 7.7509 7.7509 7.7509 7.7509 12.3246 12.3246 12.5199 12.5199 k = 0.4328 0.4328 0.4328 ( 2836 PWs) bands (ev): -23.5405 -23.5405 -17.6079 -17.6079 -17.5849 -17.5849 -17.5825 -17.5825 -7.3455 -7.3455 -7.0934 -7.0934 -7.0852 -7.0852 -1.7081 -1.7081 -0.3007 -0.3007 -0.3003 -0.3003 0.2069 0.2069 0.2468 0.2468 0.2552 0.2552 1.8880 1.8880 1.9153 1.9153 1.9340 1.9340 6.1575 6.1575 6.1610 6.1610 6.2527 6.2527 7.7710 7.7710 7.7711 7.7711 12.3310 12.3310 12.4860 12.4860 k = 0.4403 0.4403 0.4403 ( 2836 PWs) bands (ev): -23.5402 -23.5402 -17.6037 -17.6037 -17.5856 -17.5856 -17.5832 -17.5832 -7.3482 -7.3482 -7.0955 -7.0955 -7.0890 -7.0890 -1.7229 -1.7229 -0.3038 -0.3038 -0.3034 -0.3034 0.2083 0.2083 0.2397 0.2397 0.2482 0.2482 1.8972 1.8972 1.9250 1.9250 1.9396 1.9396 6.1640 6.1640 6.1668 6.1668 6.2589 6.2589 7.7893 7.7893 7.7893 7.7893 12.3352 12.3352 12.4553 12.4553 k = 0.4478 0.4478 0.4478 ( 2836 PWs) bands (ev): -23.5400 -23.5400 -17.6000 -17.6000 -17.5862 -17.5862 -17.5838 -17.5838 -7.3506 -7.3506 -7.0974 -7.0974 -7.0924 -7.0924 -1.7361 -1.7361 -0.3065 -0.3065 -0.3063 -0.3063 0.2096 0.2096 0.2334 0.2334 0.2422 0.2422 1.9053 1.9053 1.9338 1.9338 1.9448 1.9448 6.1697 6.1697 6.1719 6.1719 6.2643 6.2643 7.8056 7.8056 7.8057 7.8057 12.3377 12.3377 12.4280 12.4280 k = 0.4552 0.4552 0.4552 ( 2836 PWs) bands (ev): -23.5398 -23.5398 -17.5968 -17.5968 -17.5866 -17.5866 -17.5843 -17.5843 -7.3528 -7.3528 -7.0991 -7.0991 -7.0954 -7.0954 -1.7475 -1.7475 -0.3090 -0.3090 -0.3088 -0.3088 0.2108 0.2108 0.2280 0.2280 0.2370 0.2370 1.9123 1.9123 1.9414 1.9414 1.9494 1.9494 6.1747 6.1747 6.1764 6.1764 6.2691 6.2691 7.8199 7.8199 7.8199 7.8199 12.3385 12.3385 12.4044 12.4044 k = 0.4627 0.4627 0.4627 ( 2836 PWs) bands (ev): -23.5397 -23.5397 -17.5942 -17.5942 -17.5869 -17.5869 -17.5848 -17.5848 -7.3546 -7.3546 -7.1005 -7.1005 -7.0979 -7.0979 -1.7573 -1.7573 -0.3111 -0.3111 -0.3110 -0.3110 0.2118 0.2118 0.2235 0.2235 0.2328 0.2328 1.9181 1.9181 1.9480 1.9480 1.9535 1.9535 6.1790 6.1790 6.1801 6.1801 6.2731 6.2731 7.8321 7.8321 7.8321 7.8321 12.3378 12.3378 12.3849 12.3849 k = 0.4701 0.4701 0.4701 ( 2836 PWs) bands (ev): -23.5396 -23.5396 -17.5922 -17.5922 -17.5870 -17.5870 -17.5852 -17.5852 -7.3561 -7.3561 -7.1017 -7.1017 -7.1000 -7.1000 -1.7653 -1.7653 -0.3128 -0.3128 -0.3127 -0.3127 0.2126 0.2126 0.2197 0.2197 0.2295 0.2295 1.9229 1.9229 1.9535 1.9535 1.9569 1.9569 6.1825 6.1825 6.1832 6.1832 6.2764 6.2764 7.8422 7.8422 7.8422 7.8422 12.3355 12.3355 12.3701 12.3701 k = 0.4776 0.4776 0.4776 ( 2836 PWs) bands (ev): -23.5395 -23.5395 -17.5909 -17.5909 -17.5868 -17.5868 -17.5855 -17.5855 -7.3573 -7.3573 -7.1026 -7.1026 -7.1017 -7.1017 -1.7716 -1.7716 -0.3142 -0.3142 -0.3141 -0.3141 0.2130 0.2130 0.2168 0.2168 0.2271 0.2271 1.9265 1.9265 1.9577 1.9577 1.9596 1.9596 6.1852 6.1852 6.1857 6.1857 6.2790 6.2790 7.8500 7.8500 7.8501 7.8501 12.3316 12.3316 12.3603 12.3603 k = 0.4851 0.4851 0.4851 ( 2836 PWs) bands (ev): -23.5394 -23.5394 -17.5902 -17.5902 -17.5864 -17.5864 -17.5857 -17.5857 -7.3582 -7.3582 -7.1033 -7.1033 -7.1029 -7.1029 -1.7761 -1.7761 -0.3152 -0.3152 -0.3152 -0.3152 0.2132 0.2132 0.2148 0.2148 0.2256 0.2256 1.9291 1.9291 1.9608 1.9608 1.9616 1.9616 6.1872 6.1872 6.1874 6.1874 6.2808 6.2808 7.8557 7.8557 7.8557 7.8557 12.3270 12.3270 12.3550 12.3550 k = 0.4925 0.4925 0.4925 ( 2836 PWs) bands (ev): -23.5393 -23.5393 -17.5900 -17.5900 -17.5860 -17.5860 -17.5858 -17.5858 -7.3587 -7.3587 -7.1037 -7.1037 -7.1036 -7.1036 -1.7788 -1.7788 -0.3158 -0.3158 -0.3158 -0.3158 0.2132 0.2132 0.2135 0.2135 0.2248 0.2248 1.9307 1.9307 1.9626 1.9626 1.9628 1.9628 6.1884 6.1884 6.1884 6.1884 6.2820 6.2820 7.8591 7.8591 7.8591 7.8591 12.3234 12.3234 12.3525 12.3525 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -23.5394 -23.5394 -17.5899 -17.5899 -17.5859 -17.5859 -17.5859 -17.5859 -7.3589 -7.3589 -7.1039 -7.1039 -7.1039 -7.1039 -1.7797 -1.7797 -0.3161 -0.3161 -0.3161 -0.3161 0.2131 0.2131 0.2131 0.2131 0.2245 0.2245 1.9311 1.9311 1.9632 1.9632 1.9632 1.9632 6.1887 6.1887 6.1887 6.1887 6.2822 6.2822 7.8601 7.8601 7.8601 7.8601 12.3221 12.3221 12.3518 12.3518 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -23.5394 -23.5394 -17.5899 -17.5899 -17.5859 -17.5859 -17.5859 -17.5859 -7.3589 -7.3589 -7.1039 -7.1039 -7.1039 -7.1039 -1.7797 -1.7797 -0.3161 -0.3161 -0.3161 -0.3161 0.2131 0.2131 0.2131 0.2131 0.2245 0.2245 1.9311 1.9311 1.9632 1.9632 1.9632 1.9632 6.1887 6.1887 6.1887 6.1887 6.2822 6.2822 7.8601 7.8601 7.8601 7.8601 12.3221 12.3221 12.3518 12.3518 k = 0.4907 0.5000 0.4907 ( 2838 PWs) bands (ev): -23.5393 -23.5393 -17.5900 -17.5900 -17.5860 -17.5860 -17.5858 -17.5858 -7.3587 -7.3587 -7.1037 -7.1037 -7.1036 -7.1036 -1.7787 -1.7787 -0.3159 -0.3159 -0.3157 -0.3157 0.2131 0.2131 0.2136 0.2136 0.2248 0.2248 1.9307 1.9307 1.9626 1.9626 1.9629 1.9629 6.1883 6.1883 6.1885 6.1885 6.2819 6.2819 7.8585 7.8585 7.8596 7.8596 12.3234 12.3234 12.3526 12.3526 k = 0.4815 0.5000 0.4815 ( 2838 PWs) bands (ev): -23.5394 -23.5394 -17.5902 -17.5902 -17.5864 -17.5864 -17.5857 -17.5857 -7.3582 -7.3582 -7.1033 -7.1033 -7.1028 -7.1028 -1.7760 -1.7760 -0.3156 -0.3156 -0.3147 -0.3147 0.2129 0.2129 0.2150 0.2150 0.2257 0.2257 1.9291 1.9291 1.9605 1.9605 1.9618 1.9618 6.1869 6.1869 6.1876 6.1876 6.2808 6.2808 7.8533 7.8533 7.8579 7.8579 12.3272 12.3272 12.3552 12.3552 k = 0.4722 0.5000 0.4722 ( 2838 PWs) bands (ev): -23.5395 -23.5395 -17.5908 -17.5908 -17.5869 -17.5869 -17.5855 -17.5855 -7.3573 -7.3573 -7.1026 -7.1026 -7.1016 -7.1016 -1.7714 -1.7714 -0.3151 -0.3151 -0.3131 -0.3131 0.2123 0.2123 0.2173 0.2173 0.2276 0.2276 1.9263 1.9263 1.9572 1.9572 1.9600 1.9600 6.1845 6.1845 6.1862 6.1862 6.2789 6.2789 7.8446 7.8446 7.8550 7.8550 12.3322 12.3322 12.3606 12.3606 k = 0.4630 0.5000 0.4630 ( 2838 PWs) bands (ev): -23.5396 -23.5396 -17.5919 -17.5919 -17.5874 -17.5874 -17.5852 -17.5852 -7.3561 -7.3561 -7.1017 -7.1017 -7.0999 -7.0999 -1.7650 -1.7650 -0.3144 -0.3144 -0.3110 -0.3110 0.2112 0.2112 0.2202 0.2202 0.2307 0.2307 1.9224 1.9224 1.9526 1.9526 1.9575 1.9575 6.1812 6.1812 6.1842 6.1842 6.2763 6.2763 7.8325 7.8325 7.8509 7.8509 12.3370 12.3370 12.3701 12.3701 k = 0.4537 0.5000 0.4537 ( 2838 PWs) bands (ev): -23.5397 -23.5397 -17.5936 -17.5936 -17.5877 -17.5877 -17.5847 -17.5847 -7.3545 -7.3545 -7.1005 -7.1005 -7.0977 -7.0977 -1.7568 -1.7568 -0.3135 -0.3135 -0.3082 -0.3082 0.2095 0.2095 0.2237 0.2237 0.2353 0.2353 1.9173 1.9173 1.9467 1.9467 1.9545 1.9545 6.1769 6.1769 6.1817 6.1817 6.2730 6.2730 7.8171 7.8171 7.8456 7.8456 12.3408 12.3408 12.3843 12.3843 k = 0.4444 0.5000 0.4444 ( 2838 PWs) bands (ev): -23.5399 -23.5399 -17.5959 -17.5959 -17.5880 -17.5880 -17.5840 -17.5840 -7.3526 -7.3526 -7.0991 -7.0991 -7.0950 -7.0950 -1.7469 -1.7469 -0.3125 -0.3125 -0.3048 -0.3048 0.2073 0.2073 0.2277 0.2277 0.2414 0.2414 1.9108 1.9108 1.9397 1.9397 1.9510 1.9510 6.1717 6.1717 6.1786 6.1786 6.2690 6.2690 7.7985 7.7985 7.8393 7.8393 12.3437 12.3437 12.4026 12.4026 k = 0.4352 0.5000 0.4352 ( 2838 PWs) bands (ev): -23.5400 -23.5400 -17.5988 -17.5988 -17.5883 -17.5883 -17.5831 -17.5831 -7.3504 -7.3504 -7.0975 -7.0975 -7.0919 -7.0919 -1.7352 -1.7352 -0.3112 -0.3112 -0.3009 -0.3009 0.2047 0.2047 0.2322 0.2322 0.2490 0.2490 1.9028 1.9028 1.9317 1.9317 1.9470 1.9470 6.1656 6.1656 6.1750 6.1750 6.2644 6.2644 7.7768 7.7768 7.8317 7.8317 12.3460 12.3460 12.4243 12.4243 k = 0.4259 0.5000 0.4259 ( 2838 PWs) bands (ev): -23.5403 -23.5403 -17.6021 -17.6021 -17.5885 -17.5885 -17.5821 -17.5821 -7.3479 -7.3479 -7.0955 -7.0955 -7.0884 -7.0884 -1.7219 -1.7219 -0.3097 -0.3097 -0.2964 -0.2964 0.2018 0.2018 0.2373 0.2373 0.2581 0.2581 1.8935 1.8935 1.9228 1.9228 1.9426 1.9426 6.1584 6.1584 6.1709 6.1709 6.2591 6.2591 7.7521 7.7521 7.8231 7.8231 12.3479 12.3479 12.4486 12.4486 k = 0.4167 0.5000 0.4167 ( 2846 PWs) bands (ev): -23.5405 -23.5405 -17.6058 -17.6058 -17.5888 -17.5888 -17.5809 -17.5809 -7.3452 -7.3452 -7.0934 -7.0934 -7.0845 -7.0845 -1.7070 -1.7070 -0.3081 -0.3081 -0.2914 -0.2914 0.1986 0.1986 0.2429 0.2429 0.2685 0.2685 1.8827 1.8827 1.9129 1.9129 1.9378 1.9378 6.1503 6.1503 6.1662 6.1662 6.2533 6.2533 7.7246 7.7246 7.8132 7.8132 12.3494 12.3494 12.4752 12.4752 k = 0.4074 0.5000 0.4074 ( 2834 PWs) bands (ev): -23.5408 -23.5408 -17.6100 -17.6100 -17.5891 -17.5891 -17.5796 -17.5796 -7.3421 -7.3421 -7.0910 -7.0910 -7.0802 -7.0802 -1.6905 -1.6905 -0.3062 -0.3062 -0.2859 -0.2859 0.1952 0.1952 0.2492 0.2492 0.2803 0.2803 1.8706 1.8706 1.9023 1.9023 1.9326 1.9326 6.1413 6.1413 6.1612 6.1612 6.2471 6.2471 7.6944 7.6944 7.8024 7.8024 12.3505 12.3505 12.5034 12.5034 k = 0.3981 0.5000 0.3981 ( 2822 PWs) bands (ev): -23.5411 -23.5411 -17.6145 -17.6145 -17.5895 -17.5895 -17.5781 -17.5781 -7.3388 -7.3388 -7.0884 -7.0884 -7.0755 -7.0755 -1.6725 -1.6725 -0.3042 -0.3042 -0.2800 -0.2800 0.1919 0.1919 0.2561 0.2561 0.2935 0.2935 1.8573 1.8573 1.8908 1.8908 1.9269 1.9269 6.1314 6.1314 6.1557 6.1557 6.2403 6.2403 7.6617 7.6617 7.7903 7.7903 12.3510 12.3510 12.5327 12.5327 k = 0.3889 0.5000 0.3889 ( 2818 PWs) bands (ev): -23.5414 -23.5414 -17.6194 -17.6194 -17.5898 -17.5898 -17.5764 -17.5764 -7.3353 -7.3353 -7.0857 -7.0857 -7.0706 -7.0706 -1.6531 -1.6531 -0.3019 -0.3019 -0.2736 -0.2736 0.1885 0.1885 0.2636 0.2636 0.3080 0.3080 1.8427 1.8427 1.8786 1.8786 1.9208 1.9208 6.1204 6.1204 6.1497 6.1497 6.2332 6.2332 7.6267 7.6267 7.7772 7.7772 12.3509 12.3509 12.5625 12.5625 k = 0.3796 0.5000 0.3796 ( 2830 PWs) bands (ev): -23.5417 -23.5417 -17.6247 -17.6247 -17.5902 -17.5902 -17.5747 -17.5747 -7.3317 -7.3317 -7.0827 -7.0827 -7.0654 -7.0654 -1.6324 -1.6324 -0.2995 -0.2995 -0.2669 -0.2669 0.1852 0.1852 0.2718 0.2718 0.3238 0.3238 1.8272 1.8272 1.8656 1.8656 1.9142 1.9142 6.1085 6.1085 6.1432 6.1432 6.2255 6.2255 7.5893 7.5893 7.7630 7.7630 12.3501 12.3501 12.5923 12.5923 k = 0.3704 0.5000 0.3704 ( 2826 PWs) bands (ev): -23.5421 -23.5421 -17.6303 -17.6303 -17.5905 -17.5905 -17.5729 -17.5729 -7.3278 -7.3278 -7.0795 -7.0795 -7.0599 -7.0599 -1.6105 -1.6105 -0.2969 -0.2969 -0.2598 -0.2598 0.1822 0.1822 0.2807 0.2807 0.3409 0.3409 1.8108 1.8108 1.8519 1.8519 1.9071 1.9071 6.0957 6.0957 6.1365 6.1365 6.2176 6.2176 7.5501 7.5501 7.7477 7.7477 12.3484 12.3484 12.6214 12.6214 k = 0.3611 0.5000 0.3611 ( 2826 PWs) bands (ev): -23.5425 -23.5425 -17.6362 -17.6362 -17.5909 -17.5909 -17.5709 -17.5709 -7.3239 -7.3239 -7.0762 -7.0762 -7.0543 -7.0543 -1.5874 -1.5874 -0.2941 -0.2941 -0.2525 -0.2525 0.1794 0.1794 0.2902 0.2902 0.3595 0.3595 1.7936 1.7936 1.8376 1.8376 1.8996 1.8996 6.0820 6.0820 6.1293 6.1293 6.2094 6.2094 7.5089 7.5089 7.7313 7.7313 12.3458 12.3458 12.6492 12.6492 k = 0.3519 0.5000 0.3519 ( 2818 PWs) bands (ev): -23.5429 -23.5429 -17.6424 -17.6424 -17.5912 -17.5912 -17.5688 -17.5688 -7.3197 -7.3197 -7.0727 -7.0727 -7.0484 -7.0484 -1.5632 -1.5632 -0.2910 -0.2910 -0.2449 -0.2449 0.1771 0.1771 0.3004 0.3004 0.3794 0.3794 1.7758 1.7758 1.8226 1.8226 1.8915 1.8915 6.0675 6.0675 6.1219 6.1219 6.2010 6.2010 7.4661 7.4661 7.7139 7.7139 12.3420 12.3420 12.6747 12.6747 k = 0.3426 0.5000 0.3426 ( 2818 PWs) bands (ev): -23.5434 -23.5434 -17.6489 -17.6489 -17.5916 -17.5916 -17.5667 -17.5667 -7.3155 -7.3155 -7.0691 -7.0691 -7.0425 -7.0425 -1.5381 -1.5381 -0.2878 -0.2878 -0.2371 -0.2371 0.1753 0.1753 0.3112 0.3112 0.4006 0.4006 1.7575 1.7575 1.8070 1.8070 1.8828 1.8828 6.0521 6.0521 6.1141 6.1141 6.1923 6.1923 7.4218 7.4218 7.6955 7.6955 12.3371 12.3371 12.6974 12.6974 k = 0.3333 0.5000 0.3333 ( 2810 PWs) bands (ev): -23.5439 -23.5439 -17.6556 -17.6556 -17.5919 -17.5919 -17.5644 -17.5644 -7.3112 -7.3112 -7.0653 -7.0653 -7.0364 -7.0364 -1.5121 -1.5121 -0.2844 -0.2844 -0.2292 -0.2292 0.1742 0.1742 0.3227 0.3227 0.4232 0.4232 1.7389 1.7389 1.7908 1.7908 1.8737 1.8737 6.0359 6.0359 6.1061 6.1061 6.1834 6.1834 7.3761 7.3761 7.6761 7.6761 12.3310 12.3310 12.7164 12.7164 k = 0.3241 0.5000 0.3241 ( 2822 PWs) bands (ev): -23.5443 -23.5443 -17.6625 -17.6625 -17.5922 -17.5922 -17.5621 -17.5621 -7.3068 -7.3068 -7.0614 -7.0614 -7.0304 -7.0304 -1.4854 -1.4854 -0.2809 -0.2809 -0.2212 -0.2212 0.1737 0.1737 0.3349 0.3349 0.4471 0.4471 1.7200 1.7200 1.7740 1.7740 1.8639 1.8639 6.0189 6.0189 6.0979 6.0979 6.1743 6.1743 7.3292 7.3292 7.6557 7.6557 12.3236 12.3236 12.7311 12.7311 k = 0.3148 0.5000 0.3148 ( 2830 PWs) bands (ev): -23.5449 -23.5449 -17.6696 -17.6696 -17.5925 -17.5925 -17.5597 -17.5597 -7.3024 -7.3024 -7.0574 -7.0574 -7.0244 -7.0244 -1.4581 -1.4581 -0.2771 -0.2771 -0.2132 -0.2132 0.1740 0.1740 0.3477 0.3477 0.4724 0.4724 1.7011 1.7011 1.7567 1.7567 1.8535 1.8535 6.0012 6.0012 6.0894 6.0894 6.1651 6.1651 7.2813 7.2813 7.6343 7.6343 12.3148 12.3148 12.7408 12.7408 k = 0.3056 0.5000 0.3056 ( 2822 PWs) bands (ev): -23.5454 -23.5454 -17.6769 -17.6769 -17.5928 -17.5928 -17.5572 -17.5572 -7.2979 -7.2979 -7.0533 -7.0533 -7.0183 -7.0183 -1.4302 -1.4302 -0.2732 -0.2732 -0.2053 -0.2053 0.1752 0.1752 0.3612 0.3612 0.4990 0.4990 1.6822 1.6822 1.7389 1.7389 1.8426 1.8426 5.9829 5.9829 6.0808 6.0808 6.1558 6.1558 7.2327 7.2327 7.6120 7.6120 12.3046 12.3046 12.7450 12.7450 k = 0.2963 0.5000 0.2963 ( 2830 PWs) bands (ev): -23.5459 -23.5459 -17.6843 -17.6843 -17.5930 -17.5930 -17.5547 -17.5547 -7.2935 -7.2935 -7.0492 -7.0492 -7.0124 -7.0124 -1.4019 -1.4019 -0.2691 -0.2691 -0.1974 -0.1974 0.1774 0.1774 0.3754 0.3754 0.5269 0.5269 1.6634 1.6634 1.7206 1.7206 1.8311 1.8311 5.9639 5.9639 6.0721 6.0721 6.1464 6.1464 7.1833 7.1833 7.5889 7.5889 12.2930 12.2930 12.7434 12.7434 k = 0.2870 0.5000 0.2870 ( 2830 PWs) bands (ev): -23.5465 -23.5465 -17.6918 -17.6918 -17.5932 -17.5932 -17.5522 -17.5522 -7.2890 -7.2890 -7.0450 -7.0450 -7.0066 -7.0066 -1.3734 -1.3734 -0.2648 -0.2648 -0.1897 -0.1897 0.1807 0.1807 0.3902 0.3902 0.5560 0.5560 1.6450 1.6450 1.7018 1.7018 1.8190 1.8190 5.9444 5.9444 6.0632 6.0632 6.1370 6.1370 7.1334 7.1334 7.5649 7.5649 12.2800 12.2800 12.7358 12.7358 k = 0.2778 0.5000 0.2778 ( 2822 PWs) bands (ev): -23.5471 -23.5471 -17.6994 -17.6994 -17.5934 -17.5934 -17.5496 -17.5496 -7.2846 -7.2846 -7.0407 -7.0407 -7.0009 -7.0009 -1.3446 -1.3446 -0.2604 -0.2604 -0.1823 -0.1823 0.1850 0.1850 0.4057 0.4057 0.5864 0.5864 1.6269 1.6269 1.6826 1.6826 1.8062 1.8062 5.9244 5.9244 6.0544 6.0544 6.1276 6.1276 7.0832 7.0832 7.5402 7.5402 12.2657 12.2657 12.7222 12.7222 k = 0.2685 0.5000 0.2685 ( 2822 PWs) bands (ev): -23.5476 -23.5476 -17.7071 -17.7071 -17.5935 -17.5935 -17.5469 -17.5469 -7.2802 -7.2802 -7.0364 -7.0364 -6.9954 -6.9954 -1.3158 -1.3158 -0.2558 -0.2558 -0.1751 -0.1751 0.1906 0.1906 0.4218 0.4218 0.6180 0.6180 1.6093 1.6093 1.6630 1.6630 1.7929 1.7929 5.9039 5.9039 6.0455 6.0455 6.1181 6.1181 7.0327 7.0327 7.5146 7.5146 12.2501 12.2501 12.7029 12.7029 k = 0.2593 0.5000 0.2593 ( 2814 PWs) bands (ev): -23.5482 -23.5482 -17.7148 -17.7148 -17.5936 -17.5936 -17.5442 -17.5442 -7.2759 -7.2759 -7.0321 -7.0321 -6.9901 -6.9901 -1.2871 -1.2871 -0.2510 -0.2510 -0.1682 -0.1682 0.1974 0.1974 0.4386 0.4386 0.6508 0.6508 1.5923 1.5923 1.6430 1.6430 1.7789 1.7789 5.8831 5.8831 6.0366 6.0366 6.1087 6.1087 6.9822 6.9822 7.4885 7.4885 12.2333 12.2333 12.6781 12.6781 k = 0.2500 0.5000 0.2500 ( 2810 PWs) bands (ev): -23.5488 -23.5488 -17.7225 -17.7225 -17.5937 -17.5937 -17.5416 -17.5416 -7.2717 -7.2717 -7.0278 -7.0278 -6.9851 -6.9851 -1.2585 -1.2585 -0.2461 -0.2461 -0.1618 -0.1618 0.2055 0.2055 0.4560 0.4560 0.6846 0.6846 1.5760 1.5760 1.6227 1.6227 1.7643 1.7643 5.8618 5.8618 6.0277 6.0277 6.0994 6.0994 6.9319 6.9319 7.4616 7.4616 12.2153 12.2153 12.6485 12.6485 k = 0.2407 0.5000 0.2407 ( 2814 PWs) bands (ev): -23.5494 -23.5494 -17.7302 -17.7302 -17.5937 -17.5937 -17.5389 -17.5389 -7.2675 -7.2675 -7.0235 -7.0235 -6.9803 -6.9803 -1.2301 -1.2301 -0.2412 -0.2412 -0.1558 -0.1558 0.2148 0.2148 0.4740 0.4740 0.7193 0.7193 1.5602 1.5602 1.6022 1.6022 1.7490 1.7490 5.8403 5.8403 6.0189 6.0189 6.0901 6.0901 6.8816 6.8816 7.4342 7.4342 12.1963 12.1963 12.6145 12.6145 k = 0.2315 0.5000 0.2315 ( 2814 PWs) bands (ev): -23.5500 -23.5500 -17.7379 -17.7379 -17.5937 -17.5937 -17.5362 -17.5362 -7.2635 -7.2635 -7.0192 -7.0192 -6.9757 -6.9757 -1.2022 -1.2022 -0.2361 -0.2361 -0.1503 -0.1503 0.2256 0.2256 0.4926 0.4926 0.7550 0.7550 1.5451 1.5451 1.5816 1.5816 1.7331 1.7331 5.8187 5.8187 6.0102 6.0102 6.0809 6.0809 6.8318 6.8318 7.4063 7.4063 12.1764 12.1764 12.5767 12.5767 k = 0.2222 0.5000 0.2222 ( 2810 PWs) bands (ev): -23.5506 -23.5506 -17.7454 -17.7454 -17.5937 -17.5937 -17.5336 -17.5336 -7.2595 -7.2595 -7.0150 -7.0150 -6.9714 -6.9714 -1.1747 -1.1747 -0.2309 -0.2309 -0.1452 -0.1452 0.2377 0.2377 0.5119 0.5119 0.7915 0.7915 1.5303 1.5303 1.5612 1.5612 1.7165 1.7165 5.7968 5.7968 6.0016 6.0016 6.0718 6.0718 6.7825 6.7825 7.3780 7.3780 12.1557 12.1557 12.5358 12.5358 k = 0.2130 0.5000 0.2130 ( 2814 PWs) bands (ev): -23.5513 -23.5513 -17.7530 -17.7530 -17.5936 -17.5936 -17.5310 -17.5310 -7.2558 -7.2558 -7.0109 -7.0109 -6.9675 -6.9675 -1.1478 -1.1478 -0.2256 -0.2256 -0.1408 -0.1408 0.2511 0.2511 0.5317 0.5317 0.8286 0.8286 1.5153 1.5153 1.5416 1.5416 1.6994 1.6994 5.7749 5.7749 5.9931 5.9931 6.0629 6.0629 6.7339 6.7339 7.3494 7.3494 12.1344 12.1344 12.4924 12.4924 k = 0.2037 0.5000 0.2037 ( 2810 PWs) bands (ev): -23.5519 -23.5519 -17.7603 -17.7603 -17.5935 -17.5935 -17.5284 -17.5284 -7.2521 -7.2521 -7.0068 -7.0068 -6.9638 -6.9638 -1.1216 -1.1216 -0.2202 -0.2202 -0.1368 -0.1368 0.2660 0.2660 0.5521 0.5521 0.8663 0.8663 1.4990 1.4990 1.5241 1.5241 1.6816 1.6816 5.7530 5.7530 5.9849 5.9849 6.0542 6.0542 6.6860 6.6860 7.3206 7.3206 12.1125 12.1125 12.4470 12.4470 k = 0.1944 0.5000 0.1944 ( 2812 PWs) bands (ev): -23.5525 -23.5525 -17.7676 -17.7676 -17.5933 -17.5933 -17.5258 -17.5258 -7.2486 -7.2486 -7.0029 -7.0029 -6.9604 -6.9604 -1.0961 -1.0961 -0.2148 -0.2148 -0.1335 -0.1335 0.2821 0.2821 0.5731 0.5731 0.9044 0.9044 1.4801 1.4801 1.5097 1.5097 1.6632 1.6632 5.7311 5.7311 5.9768 5.9768 6.0457 6.0457 6.6391 6.6391 7.2916 7.2916 12.0903 12.0903 12.4001 12.4001 k = 0.1852 0.5000 0.1852 ( 2818 PWs) bands (ev): -23.5531 -23.5531 -17.7747 -17.7747 -17.5931 -17.5931 -17.5233 -17.5233 -7.2452 -7.2452 -6.9990 -6.9990 -6.9572 -6.9572 -1.0714 -1.0714 -0.2094 -0.2094 -0.1307 -0.1307 0.2996 0.2996 0.5946 0.5946 0.9428 0.9428 1.4591 1.4591 1.4983 1.4983 1.6442 1.6442 5.7094 5.7094 5.9689 5.9689 6.0373 6.0373 6.5932 6.5932 7.2626 7.2626 12.0678 12.0678 12.3524 12.3524 k = 0.1759 0.5000 0.1759 ( 2804 PWs) bands (ev): -23.5536 -23.5536 -17.7815 -17.7815 -17.5929 -17.5929 -17.5209 -17.5209 -7.2420 -7.2420 -6.9953 -6.9953 -6.9544 -6.9544 -1.0475 -1.0475 -0.2040 -0.2040 -0.1284 -0.1284 0.3184 0.3184 0.6166 0.6166 0.9812 0.9812 1.4367 1.4367 1.4890 1.4890 1.6246 1.6246 5.6879 5.6879 5.9614 5.9614 6.0293 6.0293 6.5487 6.5487 7.2337 7.2337 12.0453 12.0453 12.3043 12.3043 k = 0.1667 0.5000 0.1667 ( 2804 PWs) bands (ev): -23.5542 -23.5542 -17.7882 -17.7882 -17.5927 -17.5927 -17.5185 -17.5185 -7.2390 -7.2390 -6.9917 -6.9917 -6.9518 -6.9518 -1.0247 -1.0247 -0.1986 -0.1986 -0.1268 -0.1268 0.3383 0.3383 0.6390 0.6390 1.0196 1.0196 1.4134 1.4134 1.4812 1.4812 1.6045 1.6045 5.6667 5.6667 5.9540 5.9540 6.0215 6.0215 6.5054 6.5054 7.2051 7.2051 12.0229 12.0229 12.2561 12.2561 k = 0.1574 0.5000 0.1574 ( 2812 PWs) bands (ev): -23.5548 -23.5548 -17.7946 -17.7946 -17.5924 -17.5924 -17.5162 -17.5162 -7.2362 -7.2362 -6.9883 -6.9883 -6.9494 -6.9494 -1.0028 -1.0028 -0.1933 -0.1933 -0.1256 -0.1256 0.3594 0.3594 0.6620 0.6620 1.0576 1.0576 1.3894 1.3894 1.4747 1.4747 1.5838 1.5838 5.6458 5.6458 5.9469 5.9469 6.0140 6.0140 6.4636 6.4636 7.1768 7.1768 12.0008 12.0008 12.2084 12.2084 k = 0.1481 0.5000 0.1481 ( 2814 PWs) bands (ev): -23.5553 -23.5553 -17.8008 -17.8008 -17.5921 -17.5921 -17.5140 -17.5140 -7.2335 -7.2335 -6.9850 -6.9850 -6.9473 -6.9473 -0.9820 -0.9820 -0.1880 -0.1880 -0.1249 -0.1249 0.3816 0.3816 0.6853 0.6853 1.0951 1.0951 1.3650 1.3650 1.4694 1.4694 1.5627 1.5627 5.6255 5.6255 5.9401 5.9401 6.0068 6.0068 6.4234 6.4234 7.1490 7.1490 11.9790 11.9790 12.1615 12.1615 k = 0.1389 0.5000 0.1389 ( 2810 PWs) bands (ev): -23.5558 -23.5558 -17.8067 -17.8067 -17.5919 -17.5919 -17.5119 -17.5119 -7.2310 -7.2310 -6.9820 -6.9820 -6.9454 -6.9454 -0.9623 -0.9623 -0.1829 -0.1829 -0.1246 -0.1246 0.4049 0.4049 0.7090 0.7090 1.1319 1.1319 1.3403 1.3403 1.4650 1.4650 1.5411 1.5411 5.6058 5.6058 5.9337 5.9337 5.9998 5.9998 6.3850 6.3850 7.1219 7.1219 11.9578 11.9578 12.1157 12.1157 k = 0.1296 0.5000 0.1296 ( 2810 PWs) bands (ev): -23.5563 -23.5563 -17.8123 -17.8123 -17.5916 -17.5916 -17.5098 -17.5098 -7.2287 -7.2287 -6.9791 -6.9791 -6.9436 -6.9436 -0.9437 -0.9437 -0.1778 -0.1778 -0.1247 -0.1247 0.4290 0.4290 0.7330 0.7330 1.1677 1.1677 1.3152 1.3152 1.4616 1.4616 1.5191 1.5191 5.5867 5.5867 5.9276 5.9276 5.9932 5.9932 6.3484 6.3484 7.0956 7.0956 11.9373 11.9373 12.0714 12.0714 k = 0.1204 0.5000 0.1204 ( 2826 PWs) bands (ev): -23.5568 -23.5568 -17.8177 -17.8177 -17.5913 -17.5913 -17.5079 -17.5079 -7.2266 -7.2266 -6.9765 -6.9765 -6.9421 -6.9421 -0.9264 -0.9264 -0.1730 -0.1730 -0.1252 -0.1252 0.4538 0.4538 0.7573 0.7573 1.2020 1.2020 1.2902 1.2902 1.4587 1.4587 1.4968 1.4968 5.5682 5.5682 5.9218 5.9218 5.9870 5.9870 6.3138 6.3138 7.0701 7.0701 11.9175 11.9175 12.0288 12.0288 k = 0.1111 0.5000 0.1111 ( 2822 PWs) bands (ev): -23.5573 -23.5573 -17.8227 -17.8227 -17.5910 -17.5910 -17.5061 -17.5061 -7.2246 -7.2246 -6.9740 -6.9740 -6.9407 -6.9407 -0.9102 -0.9102 -0.1684 -0.1684 -0.1259 -0.1259 0.4794 0.4794 0.7818 0.7818 1.2333 1.2333 1.2664 1.2664 1.4560 1.4560 1.4750 1.4750 5.5507 5.5507 5.9164 5.9164 5.9810 5.9810 6.2814 6.2814 7.0458 7.0458 11.8988 11.8988 11.9883 11.9883 k = 0.1019 0.5000 0.1019 ( 2828 PWs) bands (ev): -23.5577 -23.5577 -17.8273 -17.8273 -17.5907 -17.5907 -17.5044 -17.5044 -7.2228 -7.2228 -6.9718 -6.9718 -6.9394 -6.9394 -0.8953 -0.8953 -0.1640 -0.1640 -0.1268 -0.1268 0.5056 0.5056 0.8064 0.8064 1.2346 1.2346 1.2709 1.2709 1.4468 1.4468 1.4599 1.4599 5.5340 5.5340 5.9114 5.9114 5.9755 5.9755 6.2511 6.2511 7.0228 7.0228 11.8811 11.8811 11.9501 11.9501 k = 0.0926 0.5000 0.0926 ( 2828 PWs) bands (ev): -23.5581 -23.5581 -17.8316 -17.8316 -17.5904 -17.5904 -17.5029 -17.5029 -7.2212 -7.2212 -6.9697 -6.9697 -6.9383 -6.9383 -0.8816 -0.8816 -0.1598 -0.1598 -0.1279 -0.1279 0.5321 0.5321 0.8311 0.8311 1.2104 1.2104 1.2990 1.2990 1.4257 1.4257 1.4573 1.4573 5.5185 5.5185 5.9068 5.9068 5.9703 5.9703 6.2232 6.2232 7.0012 7.0012 11.8645 11.8645 11.9144 11.9144 k = 0.0833 0.5000 0.0833 ( 2832 PWs) bands (ev): -23.5584 -23.5584 -17.8355 -17.8355 -17.5902 -17.5902 -17.5015 -17.5015 -7.2198 -7.2198 -6.9680 -6.9680 -6.9373 -6.9373 -0.8692 -0.8692 -0.1560 -0.1560 -0.1290 -0.1290 0.5588 0.5588 0.8556 0.8556 1.1849 1.1849 1.3261 1.3261 1.4029 1.4029 1.4568 1.4568 5.5040 5.5040 5.9025 5.9025 5.9654 5.9654 6.1977 6.1977 6.9811 6.9811 11.8493 11.8493 11.8815 11.8815 k = 0.0741 0.5000 0.0741 ( 2820 PWs) bands (ev): -23.5587 -23.5587 -17.8391 -17.8391 -17.5899 -17.5899 -17.5002 -17.5002 -7.2185 -7.2185 -6.9664 -6.9664 -6.9364 -6.9364 -0.8580 -0.8580 -0.1526 -0.1526 -0.1302 -0.1302 0.5854 0.5854 0.8799 0.8799 1.1594 1.1594 1.3508 1.3508 1.3803 1.3803 1.4571 1.4571 5.4908 5.4908 5.8987 5.8987 5.9610 5.9610 6.1748 6.1748 6.9628 6.9628 11.8353 11.8353 11.8515 11.8515 k = 0.0648 0.5000 0.0648 ( 2824 PWs) bands (ev): -23.5590 -23.5590 -17.8422 -17.8422 -17.5897 -17.5897 -17.4990 -17.4990 -7.2174 -7.2174 -6.9650 -6.9650 -6.9356 -6.9356 -0.8482 -0.8482 -0.1496 -0.1496 -0.1312 -0.1312 0.6118 0.6118 0.9036 0.9036 1.1343 1.1343 1.3555 1.3555 1.3751 1.3751 1.4580 1.4580 5.4789 5.4789 5.8954 5.8954 5.9570 5.9570 6.1544 6.1544 6.9462 6.9462 11.8228 11.8228 11.8246 11.8246 k = 0.0556 0.5000 0.0556 ( 2822 PWs) bands (ev): -23.5593 -23.5593 -17.8450 -17.8450 -17.5895 -17.5895 -17.4980 -17.4980 -7.2165 -7.2165 -6.9639 -6.9639 -6.9348 -6.9348 -0.8396 -0.8396 -0.1470 -0.1470 -0.1321 -0.1321 0.6374 0.6374 0.9266 0.9266 1.1101 1.1101 1.3339 1.3339 1.3938 1.3938 1.4593 1.4593 5.4684 5.4684 5.8924 5.8924 5.9534 5.9534 6.1367 6.1367 6.9316 6.9316 11.8009 11.8009 11.8119 11.8119 k = 0.0463 0.5000 0.0463 ( 2822 PWs) bands (ev): -23.5595 -23.5595 -17.8473 -17.8473 -17.5893 -17.5893 -17.4972 -17.4972 -7.2157 -7.2157 -6.9629 -6.9629 -6.9342 -6.9342 -0.8324 -0.8324 -0.1449 -0.1449 -0.1328 -0.1328 0.6618 0.6618 0.9481 0.9481 1.0872 1.0872 1.3126 1.3126 1.4098 1.4098 1.4613 1.4613 5.4593 5.4593 5.8899 5.8899 5.9503 5.9503 6.1217 6.1217 6.9190 6.9190 11.7807 11.7807 11.8026 11.8026 k = 0.0370 0.5000 0.0370 ( 2826 PWs) bands (ev): -23.5597 -23.5597 -17.8493 -17.8493 -17.5891 -17.5891 -17.4964 -17.4964 -7.2151 -7.2151 -6.9622 -6.9622 -6.9337 -6.9337 -0.8265 -0.8265 -0.1435 -0.1435 -0.1332 -0.1332 0.6844 0.6844 0.9675 0.9675 1.0667 1.0667 1.2927 1.2927 1.4223 1.4223 1.4640 1.4640 5.4518 5.4518 5.8878 5.8878 5.9476 5.9476 6.1094 6.1094 6.9086 6.9086 11.7640 11.7640 11.7948 11.7948 k = 0.0278 0.5000 0.0278 ( 2830 PWs) bands (ev): -23.5598 -23.5598 -17.8508 -17.8508 -17.5890 -17.5890 -17.4959 -17.4959 -7.2146 -7.2146 -6.9616 -6.9616 -6.9333 -6.9333 -0.8219 -0.8219 -0.1425 -0.1425 -0.1333 -0.1333 0.7042 0.7042 0.9833 0.9833 1.0500 1.0500 1.2750 1.2750 1.4310 1.4310 1.4672 1.4672 5.4459 5.4459 5.8862 5.8862 5.9454 5.9454 6.0998 6.0998 6.9004 6.9004 11.7509 11.7509 11.7887 11.7887 k = 0.0185 0.5000 0.0185 ( 2826 PWs) bands (ev): -23.5599 -23.5599 -17.8519 -17.8519 -17.5889 -17.5889 -17.4955 -17.4955 -7.2142 -7.2142 -6.9612 -6.9612 -6.9330 -6.9330 -0.8186 -0.8186 -0.1420 -0.1420 -0.1332 -0.1332 0.7199 0.7199 0.9931 0.9931 1.0395 1.0395 1.2608 1.2608 1.4365 1.4365 1.4704 1.4704 5.4417 5.4417 5.8851 5.8851 5.9439 5.9439 6.0930 6.0930 6.8945 6.8945 11.7415 11.7415 11.7844 11.7844 k = 0.0093 0.5000 0.0093 ( 2826 PWs) bands (ev): -23.5600 -23.5600 -17.8525 -17.8525 -17.5889 -17.5889 -17.4952 -17.4952 -7.2140 -7.2140 -6.9610 -6.9610 -6.9328 -6.9328 -0.8166 -0.8166 -0.1418 -0.1418 -0.1330 -0.1330 0.7302 0.7302 0.9960 0.9960 1.0363 1.0363 1.2514 1.2514 1.4393 1.4393 1.4728 1.4728 5.4391 5.4391 5.8844 5.8844 5.9430 5.9430 6.0889 6.0889 6.8909 6.8909 11.7358 11.7358 11.7818 11.7818 k = 0.0000 0.5000-0.0000 ( 2826 PWs) bands (ev): -23.5600 -23.5600 -17.8527 -17.8527 -17.5888 -17.5888 -17.4952 -17.4952 -7.2140 -7.2140 -6.9609 -6.9609 -6.9328 -6.9328 -0.8159 -0.8159 -0.1418 -0.1418 -0.1330 -0.1330 0.7339 0.7339 0.9960 0.9960 1.0362 1.0362 1.2480 1.2480 1.4402 1.4402 1.4737 1.4737 5.4382 5.4382 5.8842 5.8842 5.9426 5.9426 6.0876 6.0876 6.8897 6.8897 11.7339 11.7339 11.7809 11.7809 k = 0.5000 0.5000-0.0000 ( 2832 PWs) bands (ev): -23.5480 -23.5480 -17.6667 -17.6667 -17.6007 -17.6007 -17.5981 -17.5981 -7.2622 -7.2622 -7.0326 -7.0326 -6.9325 -6.9325 -1.3191 -1.3191 -0.3229 -0.3229 -0.1132 -0.1132 0.1450 0.1450 0.8898 0.8898 0.8930 0.8930 1.1610 1.1610 1.1937 1.1937 1.9376 1.9376 5.8857 5.8857 5.9443 5.9443 6.2186 6.2186 6.4070 6.4070 7.8597 7.8597 12.5488 12.5488 13.4953 13.4953 k = 0.5000 0.5000 0.0128 ( 2832 PWs) bands (ev): -23.5479 -23.5479 -17.6666 -17.6666 -17.6007 -17.6007 -17.5981 -17.5981 -7.2624 -7.2624 -7.0327 -7.0327 -6.9328 -6.9328 -1.3196 -1.3196 -0.3228 -0.3228 -0.1126 -0.1126 0.1438 0.1438 0.8856 0.8856 0.8891 0.8891 1.1655 1.1655 1.1978 1.1978 1.9376 1.9376 5.8862 5.8862 5.9447 5.9447 6.2186 6.2186 6.4096 6.4096 7.8597 7.8597 12.5486 12.5486 13.4971 13.4971 k = 0.5000 0.5000 0.0256 ( 2816 PWs) bands (ev): -23.5479 -23.5479 -17.6662 -17.6662 -17.6006 -17.6006 -17.5980 -17.5980 -7.2628 -7.2628 -7.0330 -7.0330 -6.9336 -6.9336 -1.3213 -1.3213 -0.3228 -0.3228 -0.1110 -0.1110 0.1403 0.1403 0.8735 0.8735 0.8780 0.8780 1.1781 1.1781 1.2095 1.2095 1.9377 1.9377 5.8877 5.8877 5.9460 5.9460 6.2187 6.2187 6.4173 6.4173 7.8598 7.8598 12.5478 12.5478 13.5027 13.5027 k = 0.5000 0.5000 0.0385 ( 2812 PWs) bands (ev): -23.5478 -23.5478 -17.6656 -17.6656 -17.6005 -17.6005 -17.5979 -17.5979 -7.2635 -7.2635 -7.0336 -7.0336 -6.9351 -6.9351 -1.3241 -1.3241 -0.3227 -0.3227 -0.1083 -0.1083 0.1343 0.1343 0.8555 0.8555 0.8610 0.8610 1.1970 1.1970 1.2273 1.2273 1.9378 1.9378 5.8901 5.8901 5.9482 5.9482 6.2189 6.2189 6.4299 6.4299 7.8598 7.8598 12.5464 12.5464 13.5119 13.5119 k = 0.5000 0.5000 0.0513 ( 2812 PWs) bands (ev): -23.5477 -23.5477 -17.6647 -17.6647 -17.6004 -17.6004 -17.5978 -17.5978 -7.2645 -7.2645 -7.0344 -7.0344 -6.9372 -6.9372 -1.3280 -1.3280 -0.3227 -0.3227 -0.1045 -0.1045 0.1261 0.1261 0.8333 0.8333 0.8399 0.8399 1.2205 1.2205 1.2495 1.2495 1.9380 1.9380 5.8933 5.8933 5.9511 5.9511 6.2191 6.2191 6.4474 6.4474 7.8598 7.8598 12.5445 12.5445 13.5248 13.5248 k = 0.5000 0.5000 0.0641 ( 2812 PWs) bands (ev): -23.5476 -23.5476 -17.6636 -17.6636 -17.6002 -17.6002 -17.5976 -17.5976 -7.2658 -7.2658 -7.0354 -7.0354 -6.9399 -6.9399 -1.3331 -1.3331 -0.3226 -0.3226 -0.0997 -0.0997 0.1158 0.1158 0.8084 0.8084 0.8160 0.8160 1.2469 1.2469 1.2749 1.2749 1.9382 1.9382 5.8975 5.8975 5.9549 5.9549 6.2193 6.2193 6.4696 6.4696 7.8598 7.8598 12.5421 12.5421 13.5414 13.5414 k = 0.5000 0.5000 0.0769 ( 2796 PWs) bands (ev): -23.5474 -23.5474 -17.6622 -17.6622 -17.6000 -17.6000 -17.5974 -17.5974 -7.2673 -7.2673 -7.0366 -7.0366 -6.9431 -6.9431 -1.3393 -1.3393 -0.3224 -0.3224 -0.0939 -0.0939 0.1036 0.1036 0.7819 0.7819 0.7902 0.7902 1.2753 1.2753 1.3025 1.3025 1.9385 1.9385 5.9025 5.9025 5.9595 5.9595 6.2197 6.2197 6.4964 6.4964 7.8599 7.8599 12.5392 12.5392 13.5616 13.5616 k = 0.5000 0.5000 0.0897 ( 2788 PWs) bands (ev): -23.5473 -23.5473 -17.6606 -17.6606 -17.5997 -17.5997 -17.5971 -17.5971 -7.2691 -7.2691 -7.0381 -7.0381 -6.9468 -6.9468 -1.3466 -1.3466 -0.3223 -0.3223 -0.0871 -0.0871 0.0895 0.0895 0.7545 0.7545 0.7633 0.7633 1.3050 1.3050 1.3315 1.3315 1.9388 1.9388 5.9084 5.9084 5.9649 5.9649 6.2200 6.2200 6.5277 6.5277 7.8599 7.8599 12.5358 12.5358 13.5855 13.5855 k = 0.5000 0.5000 0.1026 ( 2788 PWs) bands (ev): -23.5471 -23.5471 -17.6588 -17.6588 -17.5995 -17.5995 -17.5968 -17.5968 -7.2712 -7.2712 -7.0397 -7.0397 -6.9510 -6.9510 -1.3550 -1.3550 -0.3221 -0.3221 -0.0794 -0.0794 0.0739 0.0739 0.7265 0.7265 0.7358 0.7358 1.3354 1.3354 1.3614 1.3614 1.9392 1.9392 5.9150 5.9150 5.9710 5.9710 6.2204 6.2204 6.5629 6.5629 7.8599 7.8599 12.5318 12.5318 13.6130 13.6130 k = 0.5000 0.5000 0.1154 ( 2796 PWs) bands (ev): -23.5469 -23.5469 -17.6568 -17.6568 -17.5992 -17.5992 -17.5965 -17.5965 -7.2735 -7.2735 -7.0415 -7.0415 -6.9557 -6.9557 -1.3646 -1.3646 -0.3219 -0.3219 -0.0708 -0.0708 0.0569 0.0569 0.6984 0.6984 0.7080 0.7080 1.3663 1.3663 1.3918 1.3918 1.9396 1.9396 5.9223 5.9223 5.9778 5.9778 6.2209 6.2209 6.6020 6.6020 7.8599 7.8599 12.5274 12.5274 13.6066 13.6066 k = 0.5000 0.5000 0.1282 ( 2796 PWs) bands (ev): -23.5466 -23.5466 -17.6546 -17.6546 -17.5988 -17.5988 -17.5962 -17.5962 -7.2760 -7.2760 -7.0435 -7.0435 -6.9608 -6.9608 -1.3753 -1.3753 -0.3217 -0.3217 -0.0615 -0.0615 0.0388 0.0388 0.6704 0.6704 0.6802 0.6802 1.3973 1.3973 1.4225 1.4225 1.9400 1.9400 5.9303 5.9303 5.9853 5.9853 6.2213 6.2213 6.6446 6.6446 7.8599 7.8599 12.5225 12.5225 13.5420 13.5421 k = 0.5000 0.5000 0.1410 ( 2796 PWs) bands (ev): -23.5464 -23.5464 -17.6522 -17.6522 -17.5985 -17.5985 -17.5958 -17.5958 -7.2788 -7.2788 -7.0457 -7.0457 -6.9663 -6.9663 -1.3871 -1.3871 -0.3215 -0.3215 -0.0514 -0.0514 0.0198 0.0198 0.6426 0.6426 0.6525 0.6525 1.4283 1.4283 1.4532 1.4532 1.9405 1.9405 5.9390 5.9390 5.9934 5.9934 6.2219 6.2219 6.6904 6.6904 7.8599 7.8599 12.5171 12.5171 13.4767 13.4768 k = 0.5000 0.5000 0.1538 ( 2812 PWs) bands (ev): -23.5461 -23.5461 -17.6497 -17.6497 -17.5981 -17.5981 -17.5954 -17.5954 -7.2818 -7.2818 -7.0480 -7.0480 -6.9722 -6.9722 -1.3999 -1.3999 -0.3213 -0.3213 -0.0407 -0.0407 0.0001 0.0001 0.6152 0.6152 0.6252 0.6252 1.4592 1.4592 1.4838 1.4838 1.9410 1.9410 5.9482 5.9482 6.0020 6.0020 6.2225 6.2225 6.7390 6.7390 7.8599 7.8599 12.5113 12.5113 13.4112 13.4112 k = 0.5000 0.5000 0.1667 ( 2812 PWs) bands (ev): -23.5458 -23.5458 -17.6470 -17.6470 -17.5977 -17.5977 -17.5950 -17.5950 -7.2849 -7.2849 -7.0504 -7.0504 -6.9783 -6.9783 -1.4138 -1.4138 -0.3211 -0.3211 -0.0293 -0.0293 -0.0199 -0.0199 0.5883 0.5883 0.5983 0.5983 1.4897 1.4897 1.5140 1.5140 1.9416 1.9416 5.9580 5.9580 6.0112 6.0112 6.2232 6.2232 6.7902 6.7902 7.8599 7.8599 12.5050 12.5050 13.3458 13.3458 k = 0.5000 0.5000 0.1795 ( 2812 PWs) bands (ev): -23.5455 -23.5455 -17.6442 -17.6442 -17.5972 -17.5972 -17.5946 -17.5946 -7.2882 -7.2882 -7.0530 -7.0530 -6.9847 -6.9847 -1.4286 -1.4286 -0.3208 -0.3208 -0.0402 -0.0402 -0.0174 -0.0174 0.5620 0.5620 0.5720 0.5720 1.5197 1.5197 1.5439 1.5439 1.9422 1.9422 5.9684 5.9684 6.0209 6.0209 6.2240 6.2240 6.8435 6.8435 7.8599 7.8599 12.4984 12.4984 13.2809 13.2809 k = 0.5000 0.5000 0.1923 ( 2812 PWs) bands (ev): -23.5452 -23.5452 -17.6413 -17.6413 -17.5968 -17.5968 -17.5941 -17.5941 -7.2917 -7.2917 -7.0556 -7.0556 -6.9913 -6.9913 -1.4443 -1.4443 -0.3205 -0.3205 -0.0605 -0.0605 -0.0051 -0.0051 0.5364 0.5364 0.5464 0.5464 1.5493 1.5493 1.5733 1.5733 1.9428 1.9428 5.9792 5.9792 6.0310 6.0310 6.2248 6.2248 6.8985 6.8985 7.8599 7.8599 12.4914 12.4914 13.2168 13.2168 k = 0.5000 0.5000 0.2051 ( 2820 PWs) bands (ev): -23.5448 -23.5448 -17.6383 -17.6383 -17.5963 -17.5963 -17.5937 -17.5937 -7.2952 -7.2952 -7.0583 -7.0583 -6.9981 -6.9981 -1.4608 -1.4608 -0.3203 -0.3203 -0.0805 -0.0805 0.0076 0.0076 0.5114 0.5114 0.5214 0.5214 1.5782 1.5782 1.6021 1.6021 1.9434 1.9434 5.9903 5.9903 6.0414 6.0414 6.2258 6.2258 6.9548 6.9548 7.8599 7.8599 12.4841 12.4841 13.1537 13.1537 k = 0.5000 0.5000 0.2179 ( 2820 PWs) bands (ev): -23.5445 -23.5445 -17.6352 -17.6352 -17.5958 -17.5958 -17.5932 -17.5932 -7.2989 -7.2989 -7.0611 -7.0611 -7.0049 -7.0049 -1.4781 -1.4781 -0.3200 -0.3200 -0.1003 -0.1003 0.0205 0.0205 0.4873 0.4873 0.4972 0.4972 1.6064 1.6064 1.6302 1.6302 1.9440 1.9440 6.0018 6.0018 6.0520 6.0520 6.2268 6.2268 7.0122 7.0122 7.8600 7.8600 12.4764 12.4764 13.0918 13.0918 k = 0.5000 0.5000 0.2308 ( 2832 PWs) bands (ev): -23.5442 -23.5442 -17.6321 -17.6321 -17.5953 -17.5953 -17.5927 -17.5927 -7.3027 -7.3027 -7.0640 -7.0640 -7.0119 -7.0119 -1.4961 -1.4961 -0.3198 -0.3198 -0.1194 -0.1194 0.0336 0.0336 0.4640 0.4640 0.4738 0.4738 1.6338 1.6338 1.6575 1.6575 1.9447 1.9447 6.0135 6.0135 6.0629 6.0629 6.2279 6.2279 7.0702 7.0702 7.8599 7.8599 12.4685 12.4685 13.0312 13.0313 k = 0.5000 0.5000 0.2436 ( 2832 PWs) bands (ev): -23.5438 -23.5438 -17.6289 -17.6289 -17.5948 -17.5948 -17.5922 -17.5922 -7.3066 -7.3066 -7.0668 -7.0668 -7.0188 -7.0188 -1.5145 -1.5145 -0.3195 -0.3195 -0.1380 -0.1380 0.0469 0.0469 0.4416 0.4416 0.4512 0.4512 1.6603 1.6603 1.6839 1.6839 1.9453 1.9453 6.0255 6.0255 6.0738 6.0738 6.2292 6.2292 7.1285 7.1285 7.8600 7.8600 12.4604 12.4604 12.9723 12.9723 k = 0.5000 0.5000 0.2564 ( 2832 PWs) bands (ev): -23.5435 -23.5435 -17.6257 -17.6257 -17.5943 -17.5943 -17.5917 -17.5917 -7.3104 -7.3104 -7.0697 -7.0697 -7.0257 -7.0257 -1.5334 -1.5334 -0.3192 -0.3192 -0.1558 -0.1558 0.0602 0.0602 0.4201 0.4201 0.4296 0.4296 1.6859 1.6859 1.7095 1.7095 1.9460 1.9460 6.0376 6.0376 6.0847 6.0847 6.2307 6.2307 7.1866 7.1866 7.8600 7.8600 12.4521 12.4521 12.9152 12.9152 k = 0.5000 0.5000 0.2692 ( 2828 PWs) bands (ev): -23.5431 -23.5431 -17.6225 -17.6225 -17.5938 -17.5938 -17.5912 -17.5912 -7.3143 -7.3143 -7.0726 -7.0726 -7.0325 -7.0325 -1.5525 -1.5525 -0.3190 -0.3190 -0.1728 -0.1728 0.0734 0.0734 0.3995 0.3995 0.4089 0.4089 1.7106 1.7106 1.7341 1.7341 1.9467 1.9467 6.0497 6.0497 6.0956 6.0956 6.2323 6.2323 7.2442 7.2442 7.8600 7.8600 12.4437 12.4437 12.8600 12.8600 k = 0.5000 0.5000 0.2821 ( 2828 PWs) bands (ev): -23.5428 -23.5428 -17.6193 -17.6193 -17.5933 -17.5933 -17.5908 -17.5908 -7.3182 -7.3182 -7.0754 -7.0754 -7.0393 -7.0393 -1.5718 -1.5718 -0.3187 -0.3187 -0.1889 -0.1889 0.0864 0.0864 0.3799 0.3799 0.3891 0.3891 1.7342 1.7342 1.7577 1.7577 1.9474 1.9474 6.0618 6.0618 6.1061 6.1061 6.2341 6.2341 7.3010 7.3010 7.8600 7.8600 12.4352 12.4352 12.8069 12.8069 k = 0.5000 0.5000 0.2949 ( 2828 PWs) bands (ev): -23.5424 -23.5424 -17.6162 -17.6162 -17.5929 -17.5929 -17.5903 -17.5903 -7.3220 -7.3220 -7.0782 -7.0782 -7.0458 -7.0458 -1.5910 -1.5910 -0.3184 -0.3184 -0.2040 -0.2040 0.0993 0.0993 0.3612 0.3612 0.3704 0.3704 1.7567 1.7567 1.7802 1.7802 1.9481 1.9481 6.0738 6.0738 6.1164 6.1164 6.2362 6.2362 7.3566 7.3566 7.8601 7.8601 12.4267 12.4267 12.7560 12.7560 k = 0.5000 0.5000 0.3077 ( 2828 PWs) bands (ev): -23.5421 -23.5421 -17.6132 -17.6132 -17.5924 -17.5924 -17.5898 -17.5898 -7.3258 -7.3258 -7.0809 -7.0809 -7.0522 -7.0522 -1.6101 -1.6101 -0.3181 -0.3181 -0.2182 -0.2182 0.1118 0.1118 0.3436 0.3436 0.3527 0.3527 1.7780 1.7780 1.8015 1.8015 1.9489 1.9489 6.0856 6.0856 6.1262 6.1262 6.2385 6.2385 7.4107 7.4107 7.8601 7.8601 12.4182 12.4182 12.7075 12.7075 k = 0.5000 0.5000 0.3205 ( 2828 PWs) bands (ev): -23.5418 -23.5418 -17.6103 -17.6103 -17.5919 -17.5919 -17.5894 -17.5894 -7.3295 -7.3295 -7.0835 -7.0835 -7.0583 -7.0583 -1.6288 -1.6288 -0.3179 -0.3179 -0.2313 -0.2313 0.1239 0.1239 0.3271 0.3271 0.3360 0.3360 1.7981 1.7981 1.8217 1.8217 1.9496 1.9496 6.0971 6.0971 6.1354 6.1354 6.2412 6.2412 7.4630 7.4630 7.8601 7.8601 12.4099 12.4099 12.6615 12.6615 k = 0.5000 0.5000 0.3333 ( 2828 PWs) bands (ev): -23.5415 -23.5415 -17.6074 -17.6074 -17.5914 -17.5914 -17.5889 -17.5889 -7.3331 -7.3331 -7.0861 -7.0861 -7.0641 -7.0641 -1.6470 -1.6470 -0.3177 -0.3177 -0.2435 -0.2435 0.1355 0.1355 0.3116 0.3116 0.3204 0.3204 1.8170 1.8170 1.8407 1.8407 1.9504 1.9504 6.1083 6.1083 6.1439 6.1439 6.2441 6.2441 7.5131 7.5131 7.8601 7.8601 12.4017 12.4017 12.6181 12.6181 k = 0.5000 0.5000 0.3462 ( 2820 PWs) bands (ev): -23.5412 -23.5412 -17.6048 -17.6048 -17.5910 -17.5910 -17.5885 -17.5885 -7.3365 -7.3365 -7.0885 -7.0885 -7.0696 -7.0696 -1.6646 -1.6646 -0.3174 -0.3174 -0.2546 -0.2546 0.1466 0.1466 0.2972 0.2972 0.3060 0.3060 1.8346 1.8346 1.8584 1.8584 1.9512 1.9512 6.1190 6.1190 6.1518 6.1518 6.2474 6.2474 7.5608 7.5608 7.8601 7.8601 12.3937 12.3937 12.5775 12.5775 k = 0.5000 0.5000 0.3590 ( 2836 PWs) bands (ev): -23.5409 -23.5409 -17.6022 -17.6022 -17.5905 -17.5905 -17.5881 -17.5881 -7.3398 -7.3398 -7.0908 -7.0908 -7.0749 -7.0749 -1.6814 -1.6814 -0.3172 -0.3172 -0.2647 -0.2647 0.1570 0.1570 0.2839 0.2839 0.2925 0.2925 1.8507 1.8507 1.8748 1.8748 1.9520 1.9520 6.1292 6.1292 6.1587 6.1587 6.2509 6.2509 7.6057 7.6057 7.8601 7.8601 12.3859 12.3859 12.5397 12.5397 k = 0.5000 0.5000 0.3718 ( 2836 PWs) bands (ev): -23.5407 -23.5407 -17.5999 -17.5999 -17.5901 -17.5901 -17.5877 -17.5877 -7.3429 -7.3429 -7.0929 -7.0929 -7.0797 -7.0797 -1.6972 -1.6972 -0.3170 -0.3170 -0.2739 -0.2739 0.1668 0.1668 0.2717 0.2717 0.2803 0.2803 1.8656 1.8656 1.8900 1.8900 1.9528 1.9528 6.1388 6.1388 6.1648 6.1648 6.2547 6.2547 7.6477 7.6477 7.8602 7.8602 12.3785 12.3785 12.5050 12.5050 k = 0.5000 0.5000 0.3846 ( 2836 PWs) bands (ev): -23.5404 -23.5404 -17.5977 -17.5977 -17.5897 -17.5897 -17.5874 -17.5874 -7.3458 -7.3458 -7.0949 -7.0949 -7.0841 -7.0841 -1.7120 -1.7120 -0.3168 -0.3168 -0.2821 -0.2821 0.1758 0.1758 0.2607 0.2607 0.2692 0.2692 1.8789 1.8789 1.9037 1.9037 1.9537 1.9537 6.1477 6.1477 6.1701 6.1701 6.2587 6.2587 7.6864 7.6864 7.8602 7.8602 12.3714 12.3714 12.4734 12.4734 k = 0.5000 0.5000 0.3974 ( 2836 PWs) bands (ev): -23.5402 -23.5402 -17.5958 -17.5958 -17.5892 -17.5892 -17.5871 -17.5871 -7.3484 -7.3484 -7.0967 -7.0967 -7.0882 -7.0882 -1.7255 -1.7255 -0.3166 -0.3166 -0.2894 -0.2894 0.1840 0.1840 0.2507 0.2507 0.2592 0.2592 1.8907 1.8907 1.9161 1.9161 1.9547 1.9547 6.1560 6.1560 6.1745 6.1745 6.2627 6.2627 7.7217 7.7217 7.8602 7.8602 12.3647 12.3647 12.4451 12.4451 k = 0.5000 0.5000 0.4103 ( 2836 PWs) bands (ev): -23.5400 -23.5400 -17.5942 -17.5942 -17.5888 -17.5888 -17.5868 -17.5868 -7.3508 -7.3508 -7.0983 -7.0983 -7.0918 -7.0918 -1.7378 -1.7378 -0.3165 -0.3165 -0.2957 -0.2957 0.1913 0.1913 0.2420 0.2420 0.2505 0.2505 1.9010 1.9010 1.9271 1.9271 1.9558 1.9558 6.1634 6.1634 6.1782 6.1782 6.2667 6.2667 7.7534 7.7534 7.8602 7.8602 12.3583 12.3583 12.4202 12.4202 k = 0.5000 0.5000 0.4231 ( 2836 PWs) bands (ev): -23.5398 -23.5398 -17.5928 -17.5928 -17.5883 -17.5883 -17.5866 -17.5866 -7.3529 -7.3529 -7.0997 -7.0997 -7.0949 -7.0949 -1.7486 -1.7486 -0.3164 -0.3164 -0.3011 -0.3011 0.1977 0.1977 0.2343 0.2343 0.2429 0.2429 1.9097 1.9097 1.9366 1.9366 1.9571 1.9571 6.1699 6.1699 6.1813 6.1813 6.2704 6.2704 7.7812 7.7812 7.8602 7.8602 12.3520 12.3520 12.3991 12.3991 k = 0.5000 0.5000 0.4359 ( 2836 PWs) bands (ev): -23.5397 -23.5397 -17.5917 -17.5917 -17.5877 -17.5877 -17.5863 -17.5863 -7.3547 -7.3547 -7.1010 -7.1010 -7.0976 -7.0976 -1.7579 -1.7579 -0.3162 -0.3162 -0.3057 -0.3057 0.2030 0.2030 0.2279 0.2279 0.2366 0.2366 1.9168 1.9168 1.9447 1.9447 1.9584 1.9584 6.1756 6.1756 6.1837 6.1837 6.2738 6.2738 7.8051 7.8051 7.8602 7.8602 12.3457 12.3457 12.3820 12.3820 k = 0.5000 0.5000 0.4487 ( 2836 PWs) bands (ev): -23.5396 -23.5396 -17.5910 -17.5910 -17.5872 -17.5872 -17.5862 -17.5862 -7.3562 -7.3562 -7.1020 -7.1020 -7.0998 -7.0998 -1.7657 -1.7657 -0.3161 -0.3161 -0.3094 -0.3094 0.2073 0.2073 0.2226 0.2226 0.2316 0.2316 1.9223 1.9223 1.9514 1.9514 1.9598 1.9598 6.1803 6.1803 6.1856 6.1856 6.2767 6.2767 7.8248 7.8248 7.8602 7.8602 12.3392 12.3392 12.3692 12.3692 k = 0.5000 0.5000 0.4615 ( 2836 PWs) bands (ev): -23.5395 -23.5395 -17.5905 -17.5905 -17.5866 -17.5866 -17.5860 -17.5860 -7.3574 -7.3574 -7.1028 -7.1028 -7.1016 -7.1016 -1.7718 -1.7718 -0.3161 -0.3161 -0.3123 -0.3123 0.2104 0.2104 0.2184 0.2184 0.2280 0.2280 1.9264 1.9264 1.9566 1.9566 1.9611 1.9611 6.1840 6.1840 6.1870 6.1870 6.2791 6.2791 7.8402 7.8402 7.8602 7.8602 12.3327 12.3327 12.3606 12.3606 k = 0.5000 0.5000 0.4744 ( 2836 PWs) bands (ev): -23.5394 -23.5394 -17.5901 -17.5901 -17.5862 -17.5862 -17.5859 -17.5859 -7.3582 -7.3582 -7.1033 -7.1033 -7.1028 -7.1028 -1.7761 -1.7761 -0.3160 -0.3160 -0.3143 -0.3143 0.2122 0.2122 0.2155 0.2155 0.2258 0.2258 1.9291 1.9291 1.9603 1.9603 1.9622 1.9622 6.1866 6.1866 6.1880 6.1880 6.2809 6.2809 7.8513 7.8513 7.8602 7.8602 12.3271 12.3271 12.3554 12.3554 k = 0.5000 0.5000 0.4872 ( 2844 PWs) bands (ev): -23.5393 -23.5393 -17.5900 -17.5900 -17.5860 -17.5860 -17.5859 -17.5859 -7.3587 -7.3587 -7.1037 -7.1037 -7.1036 -7.1036 -1.7788 -1.7788 -0.3160 -0.3160 -0.3156 -0.3156 0.2129 0.2129 0.2137 0.2137 0.2248 0.2248 1.9307 1.9307 1.9625 1.9625 1.9630 1.9630 6.1882 6.1882 6.1885 6.1885 6.2819 6.2819 7.8580 7.8580 7.8602 7.8602 12.3234 12.3234 12.3526 12.3526 k = 0.5000 0.5000 0.5000 ( 2872 PWs) bands (ev): -23.5394 -23.5394 -17.5899 -17.5899 -17.5859 -17.5859 -17.5859 -17.5859 -7.3589 -7.3589 -7.1039 -7.1039 -7.1039 -7.1039 -1.7797 -1.7797 -0.3161 -0.3161 -0.3161 -0.3161 0.2131 0.2131 0.2131 0.2131 0.2245 0.2245 1.9311 1.9311 1.9632 1.9632 1.9632 1.9632 6.1887 6.1887 6.1887 6.1887 6.2822 6.2822 7.8601 7.8601 7.8601 7.8601 12.3221 12.3221 12.3518 12.3518 Writing output data file KFeF3.save init_run : 0.22s CPU 0.35s WALL ( 1 calls) electrons : 85.81s CPU 87.69s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.02s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 85.81s CPU 87.69s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.05s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.04s WALL ( 298 calls) cegterg : 78.82s CPU 80.16s WALL ( 528 calls) Called by sum_band: Called by *egterg: h_psi : 34.54s CPU 35.59s WALL ( 8431 calls) s_psi : 2.60s CPU 2.54s WALL ( 8431 calls) g_psi : 0.10s CPU 0.12s WALL ( 7605 calls) cdiaghg : 37.94s CPU 38.76s WALL ( 7903 calls) cegterg:over : 3.00s CPU 2.95s WALL ( 7605 calls) cegterg:upda : 2.09s CPU 2.14s WALL ( 7605 calls) cegterg:last : 1.41s CPU 1.37s WALL ( 1124 calls) cdiaghg:chol : 1.90s CPU 2.04s WALL ( 7903 calls) cdiaghg:inve : 1.20s CPU 1.27s WALL ( 7903 calls) cdiaghg:para : 2.10s CPU 2.18s WALL ( 15806 calls) Called by h_psi: h_psi:vloc : 29.06s CPU 29.79s WALL ( 8431 calls) h_psi:vnl : 5.37s CPU 5.69s WALL ( 8431 calls) add_vuspsi : 2.76s CPU 2.91s WALL ( 8431 calls) General routines calbec : 2.58s CPU 2.76s WALL ( 8431 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 26.93s CPU 27.68s WALL ( 611152 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.12s CPU 0.13s WALL ( 596 calls) Parallel routines fft_scatter : 14.24s CPU 14.45s WALL ( 611175 calls) PWSCF : 1m37.43s CPU 1m52.97s WALL This run was terminated on: 18: 0:31 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=