Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48: 5 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Atomic positions and unit cell read from directory: ./NaMgF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P 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 45 31 9 1395 801 129 Max 46 32 10 1398 816 134 Sum 1649 1137 341 50301 29039 4729 bravais-lattice index = 14 lattice parameter (alat) = 7.3246 a.u. unit-cell volume = 392.9595 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.324578 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 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 1121 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. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Na 9.00 22.98980 Na( 1.00) Mg 10.00 24.30500 Mg( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 316 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 -0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 -0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 -0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 -0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 -0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 -0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 -0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 -0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 -0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 -0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 -0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 -0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 -0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 -0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 -0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 -0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 -0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 -0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 -0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 -0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 -0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 -0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 -0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 -0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 -0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 -0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 -0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 -0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 -0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 -0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 -0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 -0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 -0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 -0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 -0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 -0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 -0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 -0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 -0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 -0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 -0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 -0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 -0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 -0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 -0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 -0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 -0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 -0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 -0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 -0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 -0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 -0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 -0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 -0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 -0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 -0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 -0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 -0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 -0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 -0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 -0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 -0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 -0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 -0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 -0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 -0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 -0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 -0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 -0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 -0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 -0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 -0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 -0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 -0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 -0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 -0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 -0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 -0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 -0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 -0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 -0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568965 -0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 -0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 -0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 -0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 -0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 -0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 -0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 -0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 -0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 -0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 -0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 -0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 -0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 -0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 -0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 -0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 -0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 -0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 -0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 -0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 -0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 -0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 -0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 -0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 -0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 -0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 -0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 -0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068965 -0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 -0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 -0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 -0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 -0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 -0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 -0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 -0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 -0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 -0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 -0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 -0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 -0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 -0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 -0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 -0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 -0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 -0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 -0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431034 -0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 -0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 -0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 -0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 -0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985915 0.0985915), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901408 0.1901408), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098591 0.3098591), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014084 0.4014084), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568965), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068965), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431034), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048780), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 2) = ( 0.0000000 0.0121951 0.0000000), wk = 0.0031646 k( 3) = ( 0.0000000 0.0243902 0.0000000), wk = 0.0031646 k( 4) = ( 0.0000000 0.0365854 0.0000000), wk = 0.0031646 k( 5) = ( 0.0000000 0.0487805 0.0000000), wk = 0.0031646 k( 6) = ( 0.0000000 0.0609756 0.0000000), wk = 0.0031646 k( 7) = ( 0.0000000 0.0731707 0.0000000), wk = 0.0031646 k( 8) = ( 0.0000000 0.0853658 0.0000000), wk = 0.0031646 k( 9) = ( 0.0000000 0.0975610 0.0000000), wk = 0.0031646 k( 10) = ( 0.0000000 0.1097561 0.0000000), wk = 0.0031646 k( 11) = ( 0.0000000 0.1219512 0.0000000), wk = 0.0031646 k( 12) = ( 0.0000000 0.1341463 0.0000000), wk = 0.0031646 k( 13) = ( 0.0000000 0.1463415 0.0000000), wk = 0.0031646 k( 14) = ( 0.0000000 0.1585366 0.0000000), wk = 0.0031646 k( 15) = ( 0.0000000 0.1707317 0.0000000), wk = 0.0031646 k( 16) = ( 0.0000000 0.1829268 0.0000000), wk = 0.0031646 k( 17) = ( 0.0000000 0.1951219 0.0000000), wk = 0.0031646 k( 18) = ( 0.0000000 0.2073171 0.0000000), wk = 0.0031646 k( 19) = ( 0.0000000 0.2195122 0.0000000), wk = 0.0031646 k( 20) = ( 0.0000000 0.2317073 0.0000000), wk = 0.0031646 k( 21) = ( 0.0000000 0.2439024 0.0000000), wk = 0.0031646 k( 22) = ( 0.0000000 0.2560976 0.0000000), wk = 0.0031646 k( 23) = ( 0.0000000 0.2682927 0.0000000), wk = 0.0031646 k( 24) = ( 0.0000000 0.2804878 0.0000000), wk = 0.0031646 k( 25) = ( 0.0000000 0.2926829 0.0000000), wk = 0.0031646 k( 26) = ( 0.0000000 0.3048781 0.0000000), wk = 0.0031646 k( 27) = ( 0.0000000 0.3170732 0.0000000), wk = 0.0031646 k( 28) = ( 0.0000000 0.3292683 0.0000000), wk = 0.0031646 k( 29) = ( 0.0000000 0.3414634 0.0000000), wk = 0.0031646 k( 30) = ( 0.0000000 0.3536585 0.0000000), wk = 0.0031646 k( 31) = ( 0.0000000 0.3658537 0.0000000), wk = 0.0031646 k( 32) = ( 0.0000000 0.3780488 0.0000000), wk = 0.0031646 k( 33) = ( 0.0000000 0.3902439 0.0000000), wk = 0.0031646 k( 34) = ( 0.0000000 0.4024390 0.0000000), wk = 0.0031646 k( 35) = ( 0.0000000 0.4146341 0.0000000), wk = 0.0031646 k( 36) = ( 0.0000000 0.4268293 0.0000000), wk = 0.0031646 k( 37) = ( 0.0000000 0.4390244 0.0000000), wk = 0.0031646 k( 38) = ( 0.0000000 0.4512195 0.0000000), wk = 0.0031646 k( 39) = ( 0.0000000 0.4634146 0.0000000), wk = 0.0031646 k( 40) = ( 0.0000000 0.4756098 0.0000000), wk = 0.0031646 k( 41) = ( 0.0000000 0.4878049 0.0000000), wk = 0.0031646 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 43) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 44) = ( 0.0121951 0.5000000 0.0000000), wk = 0.0031646 k( 45) = ( 0.0243902 0.5000000 0.0000000), wk = 0.0031646 k( 46) = ( 0.0365854 0.5000000 0.0000000), wk = 0.0031646 k( 47) = ( 0.0487805 0.5000000 0.0000000), wk = 0.0031646 k( 48) = ( 0.0609756 0.5000000 0.0000000), wk = 0.0031646 k( 49) = ( 0.0731707 0.5000000 0.0000000), wk = 0.0031646 k( 50) = ( 0.0853658 0.5000000 0.0000000), wk = 0.0031646 k( 51) = ( 0.0975610 0.5000000 0.0000000), wk = 0.0031646 k( 52) = ( 0.1097561 0.5000000 0.0000000), wk = 0.0031646 k( 53) = ( 0.1219512 0.5000000 0.0000000), wk = 0.0031646 k( 54) = ( 0.1341463 0.5000000 0.0000000), wk = 0.0031646 k( 55) = ( 0.1463415 0.5000000 0.0000000), wk = 0.0031646 k( 56) = ( 0.1585366 0.5000000 0.0000000), wk = 0.0031646 k( 57) = ( 0.1707317 0.5000000 0.0000000), wk = 0.0031646 k( 58) = ( 0.1829268 0.5000000 0.0000000), wk = 0.0031646 k( 59) = ( 0.1951219 0.5000000 0.0000000), wk = 0.0031646 k( 60) = ( 0.2073171 0.5000000 0.0000000), wk = 0.0031646 k( 61) = ( 0.2195122 0.5000000 0.0000000), wk = 0.0031646 k( 62) = ( 0.2317073 0.5000000 0.0000000), wk = 0.0031646 k( 63) = ( 0.2439024 0.5000000 0.0000000), wk = 0.0031646 k( 64) = ( 0.2560976 0.5000000 0.0000000), wk = 0.0031646 k( 65) = ( 0.2682927 0.5000000 0.0000000), wk = 0.0031646 k( 66) = ( 0.2804878 0.5000000 0.0000000), wk = 0.0031646 k( 67) = ( 0.2926829 0.5000000 0.0000000), wk = 0.0031646 k( 68) = ( 0.3048781 0.5000000 0.0000000), wk = 0.0031646 k( 69) = ( 0.3170732 0.5000000 0.0000000), wk = 0.0031646 k( 70) = ( 0.3292683 0.5000000 -0.0000000), wk = 0.0031646 k( 71) = ( 0.3414634 0.5000000 0.0000000), wk = 0.0031646 k( 72) = ( 0.3536585 0.5000000 -0.0000000), wk = 0.0031646 k( 73) = ( 0.3658537 0.5000000 0.0000000), wk = 0.0031646 k( 74) = ( 0.3780488 0.5000000 0.0000000), wk = 0.0031646 k( 75) = ( 0.3902439 0.5000000 0.0000000), wk = 0.0031646 k( 76) = ( 0.4024390 0.5000000 -0.0000000), wk = 0.0031646 k( 77) = ( 0.4146341 0.5000000 0.0000000), wk = 0.0031646 k( 78) = ( 0.4268293 0.5000000 0.0000000), wk = 0.0031646 k( 79) = ( 0.4390244 0.5000000 0.0000000), wk = 0.0031646 k( 80) = ( 0.4512195 0.5000000 0.0000000), wk = 0.0031646 k( 81) = ( 0.4634146 0.5000000 0.0000000), wk = 0.0031646 k( 82) = ( 0.4756098 0.5000000 0.0000000), wk = 0.0031646 k( 83) = ( 0.4878049 0.5000000 0.0000000), wk = 0.0031646 k( 84) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 85) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 86) = ( 0.4913793 0.4913793 0.0000000), wk = 0.0031646 k( 87) = ( 0.4827586 0.4827586 0.0000000), wk = 0.0031646 k( 88) = ( 0.4741379 0.4741379 0.0000000), wk = 0.0031646 k( 89) = ( 0.4655172 0.4655172 0.0000000), wk = 0.0031646 k( 90) = ( 0.4568966 0.4568966 0.0000000), wk = 0.0031646 k( 91) = ( 0.4482759 0.4482759 0.0000000), wk = 0.0031646 k( 92) = ( 0.4396552 0.4396552 0.0000000), wk = 0.0031646 k( 93) = ( 0.4310345 0.4310345 0.0000000), wk = 0.0031646 k( 94) = ( 0.4224138 0.4224138 0.0000000), wk = 0.0031646 k( 95) = ( 0.4137931 0.4137931 0.0000000), wk = 0.0031646 k( 96) = ( 0.4051724 0.4051724 0.0000000), wk = 0.0031646 k( 97) = ( 0.3965517 0.3965517 0.0000000), wk = 0.0031646 k( 98) = ( 0.3879310 0.3879310 0.0000000), wk = 0.0031646 k( 99) = ( 0.3793103 0.3793103 0.0000000), wk = 0.0031646 k( 100) = ( 0.3706897 0.3706897 0.0000000), wk = 0.0031646 k( 101) = ( 0.3620690 0.3620690 0.0000000), wk = 0.0031646 k( 102) = ( 0.3534483 0.3534483 0.0000000), wk = 0.0031646 k( 103) = ( 0.3448276 0.3448276 0.0000000), wk = 0.0031646 k( 104) = ( 0.3362069 0.3362069 0.0000000), wk = 0.0031646 k( 105) = ( 0.3275862 0.3275862 0.0000000), wk = 0.0031646 k( 106) = ( 0.3189655 0.3189655 0.0000000), wk = 0.0031646 k( 107) = ( 0.3103448 0.3103448 0.0000000), wk = 0.0031646 k( 108) = ( 0.3017241 0.3017241 0.0000000), wk = 0.0031646 k( 109) = ( 0.2931034 0.2931034 0.0000000), wk = 0.0031646 k( 110) = ( 0.2844828 0.2844828 0.0000000), wk = 0.0031646 k( 111) = ( 0.2758621 0.2758621 0.0000000), wk = 0.0031646 k( 112) = ( 0.2672414 0.2672414 0.0000000), wk = 0.0031646 k( 113) = ( 0.2586207 0.2586207 0.0000000), wk = 0.0031646 k( 114) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0031646 k( 115) = ( 0.2413793 0.2413793 0.0000000), wk = 0.0031646 k( 116) = ( 0.2327586 0.2327586 0.0000000), wk = 0.0031646 k( 117) = ( 0.2241379 0.2241379 0.0000000), wk = 0.0031646 k( 118) = ( 0.2155172 0.2155172 0.0000000), wk = 0.0031646 k( 119) = ( 0.2068966 0.2068966 0.0000000), wk = 0.0031646 k( 120) = ( 0.1982759 0.1982759 0.0000000), wk = 0.0031646 k( 121) = ( 0.1896552 0.1896552 0.0000000), wk = 0.0031646 k( 122) = ( 0.1810345 0.1810345 0.0000000), wk = 0.0031646 k( 123) = ( 0.1724138 0.1724138 0.0000000), wk = 0.0031646 k( 124) = ( 0.1637931 0.1637931 0.0000000), wk = 0.0031646 k( 125) = ( 0.1551724 0.1551724 0.0000000), wk = 0.0031646 k( 126) = ( 0.1465517 0.1465517 0.0000000), wk = 0.0031646 k( 127) = ( 0.1379310 0.1379310 0.0000000), wk = 0.0031646 k( 128) = ( 0.1293103 0.1293103 0.0000000), wk = 0.0031646 k( 129) = ( 0.1206897 0.1206897 0.0000000), wk = 0.0031646 k( 130) = ( 0.1120690 0.1120690 0.0000000), wk = 0.0031646 k( 131) = ( 0.1034483 0.1034483 0.0000000), wk = 0.0031646 k( 132) = ( 0.0948276 0.0948276 0.0000000), wk = 0.0031646 k( 133) = ( 0.0862069 0.0862069 0.0000000), wk = 0.0031646 k( 134) = ( 0.0775862 0.0775862 0.0000000), wk = 0.0031646 k( 135) = ( 0.0689655 0.0689655 0.0000000), wk = 0.0031646 k( 136) = ( 0.0603448 0.0603448 0.0000000), wk = 0.0031646 k( 137) = ( 0.0517241 0.0517241 0.0000000), wk = 0.0031646 k( 138) = ( 0.0431035 0.0431035 0.0000000), wk = 0.0031646 k( 139) = ( 0.0344828 0.0344828 0.0000000), wk = 0.0031646 k( 140) = ( 0.0258621 0.0258621 0.0000000), wk = 0.0031646 k( 141) = ( 0.0172414 0.0172414 0.0000000), wk = 0.0031646 k( 142) = ( 0.0086207 0.0086207 0.0000000), wk = 0.0031646 k( 143) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 144) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031646 k( 145) = ( 0.0070422 0.0070422 0.0070422), wk = 0.0031646 k( 146) = ( 0.0140845 0.0140845 0.0140845), wk = 0.0031646 k( 147) = ( 0.0211268 0.0211268 0.0211268), wk = 0.0031646 k( 148) = ( 0.0281690 0.0281690 0.0281690), wk = 0.0031646 k( 149) = ( 0.0352113 0.0352113 0.0352113), wk = 0.0031646 k( 150) = ( 0.0422535 0.0422535 0.0422535), wk = 0.0031646 k( 151) = ( 0.0492958 0.0492958 0.0492958), wk = 0.0031646 k( 152) = ( 0.0563380 0.0563380 0.0563380), wk = 0.0031646 k( 153) = ( 0.0633803 0.0633803 0.0633803), wk = 0.0031646 k( 154) = ( 0.0704225 0.0704225 0.0704225), wk = 0.0031646 k( 155) = ( 0.0774648 0.0774648 0.0774648), wk = 0.0031646 k( 156) = ( 0.0845070 0.0845070 0.0845070), wk = 0.0031646 k( 157) = ( 0.0915493 0.0915493 0.0915493), wk = 0.0031646 k( 158) = ( 0.0985916 0.0985916 0.0985916), wk = 0.0031646 k( 159) = ( 0.1056338 0.1056338 0.1056338), wk = 0.0031646 k( 160) = ( 0.1126761 0.1126761 0.1126761), wk = 0.0031646 k( 161) = ( 0.1197183 0.1197183 0.1197183), wk = 0.0031646 k( 162) = ( 0.1267606 0.1267606 0.1267606), wk = 0.0031646 k( 163) = ( 0.1338028 0.1338028 0.1338028), wk = 0.0031646 k( 164) = ( 0.1408451 0.1408451 0.1408451), wk = 0.0031646 k( 165) = ( 0.1478873 0.1478873 0.1478873), wk = 0.0031646 k( 166) = ( 0.1549296 0.1549296 0.1549296), wk = 0.0031646 k( 167) = ( 0.1619718 0.1619718 0.1619718), wk = 0.0031646 k( 168) = ( 0.1690141 0.1690141 0.1690141), wk = 0.0031646 k( 169) = ( 0.1760563 0.1760563 0.1760563), wk = 0.0031646 k( 170) = ( 0.1830986 0.1830986 0.1830986), wk = 0.0031646 k( 171) = ( 0.1901409 0.1901409 0.1901409), wk = 0.0031646 k( 172) = ( 0.1971831 0.1971831 0.1971831), wk = 0.0031646 k( 173) = ( 0.2042253 0.2042253 0.2042253), wk = 0.0031646 k( 174) = ( 0.2112676 0.2112676 0.2112676), wk = 0.0031646 k( 175) = ( 0.2183099 0.2183099 0.2183099), wk = 0.0031646 k( 176) = ( 0.2253521 0.2253521 0.2253521), wk = 0.0031646 k( 177) = ( 0.2323944 0.2323944 0.2323944), wk = 0.0031646 k( 178) = ( 0.2394366 0.2394366 0.2394366), wk = 0.0031646 k( 179) = ( 0.2464789 0.2464789 0.2464789), wk = 0.0031646 k( 180) = ( 0.2535211 0.2535211 0.2535211), wk = 0.0031646 k( 181) = ( 0.2605634 0.2605634 0.2605634), wk = 0.0031646 k( 182) = ( 0.2676056 0.2676056 0.2676056), wk = 0.0031646 k( 183) = ( 0.2746479 0.2746479 0.2746479), wk = 0.0031646 k( 184) = ( 0.2816901 0.2816901 0.2816901), wk = 0.0031646 k( 185) = ( 0.2887324 0.2887324 0.2887324), wk = 0.0031646 k( 186) = ( 0.2957746 0.2957746 0.2957746), wk = 0.0031646 k( 187) = ( 0.3028169 0.3028169 0.3028169), wk = 0.0031646 k( 188) = ( 0.3098592 0.3098592 0.3098592), wk = 0.0031646 k( 189) = ( 0.3169014 0.3169014 0.3169014), wk = 0.0031646 k( 190) = ( 0.3239437 0.3239437 0.3239437), wk = 0.0031646 k( 191) = ( 0.3309859 0.3309859 0.3309859), wk = 0.0031646 k( 192) = ( 0.3380282 0.3380282 0.3380282), wk = 0.0031646 k( 193) = ( 0.3450704 0.3450704 0.3450704), wk = 0.0031646 k( 194) = ( 0.3521127 0.3521127 0.3521127), wk = 0.0031646 k( 195) = ( 0.3591549 0.3591549 0.3591549), wk = 0.0031646 k( 196) = ( 0.3661972 0.3661972 0.3661972), wk = 0.0031646 k( 197) = ( 0.3732394 0.3732394 0.3732394), wk = 0.0031646 k( 198) = ( 0.3802817 0.3802817 0.3802817), wk = 0.0031646 k( 199) = ( 0.3873239 0.3873239 0.3873239), wk = 0.0031646 k( 200) = ( 0.3943662 0.3943662 0.3943662), wk = 0.0031646 k( 201) = ( 0.4014085 0.4014085 0.4014085), wk = 0.0031646 k( 202) = ( 0.4084507 0.4084507 0.4084507), wk = 0.0031646 k( 203) = ( 0.4154930 0.4154930 0.4154930), wk = 0.0031646 k( 204) = ( 0.4225352 0.4225352 0.4225352), wk = 0.0031646 k( 205) = ( 0.4295775 0.4295775 0.4295775), wk = 0.0031646 k( 206) = ( 0.4366197 0.4366197 0.4366197), wk = 0.0031646 k( 207) = ( 0.4436620 0.4436620 0.4436620), wk = 0.0031646 k( 208) = ( 0.4507042 0.4507042 0.4507042), wk = 0.0031646 k( 209) = ( 0.4577465 0.4577465 0.4577465), wk = 0.0031646 k( 210) = ( 0.4647887 0.4647887 0.4647887), wk = 0.0031646 k( 211) = ( 0.4718310 0.4718310 0.4718310), wk = 0.0031646 k( 212) = ( 0.4788732 0.4788732 0.4788732), wk = 0.0031646 k( 213) = ( 0.4859155 0.4859155 0.4859155), wk = 0.0031646 k( 214) = ( 0.4929577 0.4929577 0.4929577), wk = 0.0031646 k( 215) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 216) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 k( 217) = ( 0.4913793 0.5000000 0.4913793), wk = 0.0031646 k( 218) = ( 0.4827586 0.5000000 0.4827586), wk = 0.0031646 k( 219) = ( 0.4741379 0.5000000 0.4741379), wk = 0.0031646 k( 220) = ( 0.4655172 0.5000000 0.4655172), wk = 0.0031646 k( 221) = ( 0.4568966 0.5000000 0.4568966), wk = 0.0031646 k( 222) = ( 0.4482759 0.5000000 0.4482759), wk = 0.0031646 k( 223) = ( 0.4396552 0.5000000 0.4396552), wk = 0.0031646 k( 224) = ( 0.4310345 0.5000000 0.4310345), wk = 0.0031646 k( 225) = ( 0.4224138 0.5000000 0.4224138), wk = 0.0031646 k( 226) = ( 0.4137931 0.5000000 0.4137931), wk = 0.0031646 k( 227) = ( 0.4051724 0.5000000 0.4051724), wk = 0.0031646 k( 228) = ( 0.3965517 0.5000000 0.3965517), wk = 0.0031646 k( 229) = ( 0.3879310 0.5000000 0.3879310), wk = 0.0031646 k( 230) = ( 0.3793103 0.5000000 0.3793103), wk = 0.0031646 k( 231) = ( 0.3706897 0.5000000 0.3706897), wk = 0.0031646 k( 232) = ( 0.3620690 0.5000000 0.3620690), wk = 0.0031646 k( 233) = ( 0.3534483 0.5000000 0.3534483), wk = 0.0031646 k( 234) = ( 0.3448276 0.5000000 0.3448276), wk = 0.0031646 k( 235) = ( 0.3362069 0.5000000 0.3362069), wk = 0.0031646 k( 236) = ( 0.3275862 0.5000000 0.3275862), wk = 0.0031646 k( 237) = ( 0.3189655 0.5000000 0.3189655), wk = 0.0031646 k( 238) = ( 0.3103448 0.5000000 0.3103448), wk = 0.0031646 k( 239) = ( 0.3017241 0.5000000 0.3017241), wk = 0.0031646 k( 240) = ( 0.2931034 0.5000000 0.2931034), wk = 0.0031646 k( 241) = ( 0.2844828 0.5000000 0.2844828), wk = 0.0031646 k( 242) = ( 0.2758621 0.5000000 0.2758621), wk = 0.0031646 k( 243) = ( 0.2672414 0.5000000 0.2672414), wk = 0.0031646 k( 244) = ( 0.2586207 0.5000000 0.2586207), wk = 0.0031646 k( 245) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0031646 k( 246) = ( 0.2413793 0.5000000 0.2413793), wk = 0.0031646 k( 247) = ( 0.2327586 0.5000000 0.2327586), wk = 0.0031646 k( 248) = ( 0.2241379 0.5000000 0.2241379), wk = 0.0031646 k( 249) = ( 0.2155172 0.5000000 0.2155172), wk = 0.0031646 k( 250) = ( 0.2068966 0.5000000 0.2068966), wk = 0.0031646 k( 251) = ( 0.1982759 0.5000000 0.1982759), wk = 0.0031646 k( 252) = ( 0.1896552 0.5000000 0.1896552), wk = 0.0031646 k( 253) = ( 0.1810345 0.5000000 0.1810345), wk = 0.0031646 k( 254) = ( 0.1724138 0.5000000 0.1724138), wk = 0.0031646 k( 255) = ( 0.1637931 0.5000000 0.1637931), wk = 0.0031646 k( 256) = ( 0.1551724 0.5000000 0.1551724), wk = 0.0031646 k( 257) = ( 0.1465517 0.5000000 0.1465517), wk = 0.0031646 k( 258) = ( 0.1379310 0.5000000 0.1379310), wk = 0.0031646 k( 259) = ( 0.1293103 0.5000000 0.1293103), wk = 0.0031646 k( 260) = ( 0.1206897 0.5000000 0.1206897), wk = 0.0031646 k( 261) = ( 0.1120690 0.5000000 0.1120690), wk = 0.0031646 k( 262) = ( 0.1034483 0.5000000 0.1034483), wk = 0.0031646 k( 263) = ( 0.0948276 0.5000000 0.0948276), wk = 0.0031646 k( 264) = ( 0.0862069 0.5000000 0.0862069), wk = 0.0031646 k( 265) = ( 0.0775862 0.5000000 0.0775862), wk = 0.0031646 k( 266) = ( 0.0689655 0.5000000 0.0689655), wk = 0.0031646 k( 267) = ( 0.0603448 0.5000000 0.0603448), wk = 0.0031646 k( 268) = ( 0.0517241 0.5000000 0.0517241), wk = 0.0031646 k( 269) = ( 0.0431035 0.5000000 0.0431035), wk = 0.0031646 k( 270) = ( 0.0344828 0.5000000 0.0344828), wk = 0.0031646 k( 271) = ( 0.0258621 0.5000000 0.0258621), wk = 0.0031646 k( 272) = ( 0.0172414 0.5000000 0.0172414), wk = 0.0031646 k( 273) = ( 0.0086207 0.5000000 0.0086207), wk = 0.0031646 k( 274) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0031646 k( 275) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0031646 k( 276) = ( 0.5000000 0.5000000 0.0121951), wk = 0.0031646 k( 277) = ( 0.5000000 0.5000000 0.0243902), wk = 0.0031646 k( 278) = ( 0.5000000 0.5000000 0.0365854), wk = 0.0031646 k( 279) = ( 0.5000000 0.5000000 0.0487805), wk = 0.0031646 k( 280) = ( 0.5000000 0.5000000 0.0609756), wk = 0.0031646 k( 281) = ( 0.5000000 0.5000000 0.0731707), wk = 0.0031646 k( 282) = ( 0.5000000 0.5000000 0.0853658), wk = 0.0031646 k( 283) = ( 0.5000000 0.5000000 0.0975610), wk = 0.0031646 k( 284) = ( 0.5000000 0.5000000 0.1097561), wk = 0.0031646 k( 285) = ( 0.5000000 0.5000000 0.1219512), wk = 0.0031646 k( 286) = ( 0.5000000 0.5000000 0.1341463), wk = 0.0031646 k( 287) = ( 0.5000000 0.5000000 0.1463415), wk = 0.0031646 k( 288) = ( 0.5000000 0.5000000 0.1585366), wk = 0.0031646 k( 289) = ( 0.5000000 0.5000000 0.1707317), wk = 0.0031646 k( 290) = ( 0.5000000 0.5000000 0.1829268), wk = 0.0031646 k( 291) = ( 0.5000000 0.5000000 0.1951219), wk = 0.0031646 k( 292) = ( 0.5000000 0.5000000 0.2073171), wk = 0.0031646 k( 293) = ( 0.5000000 0.5000000 0.2195122), wk = 0.0031646 k( 294) = ( 0.5000000 0.5000000 0.2317073), wk = 0.0031646 k( 295) = ( 0.5000000 0.5000000 0.2439024), wk = 0.0031646 k( 296) = ( 0.5000000 0.5000000 0.2560976), wk = 0.0031646 k( 297) = ( 0.5000000 0.5000000 0.2682927), wk = 0.0031646 k( 298) = ( 0.5000000 0.5000000 0.2804878), wk = 0.0031646 k( 299) = ( 0.5000000 0.5000000 0.2926829), wk = 0.0031646 k( 300) = ( 0.5000000 0.5000000 0.3048781), wk = 0.0031646 k( 301) = ( 0.5000000 0.5000000 0.3170732), wk = 0.0031646 k( 302) = ( 0.5000000 0.5000000 0.3292683), wk = 0.0031646 k( 303) = ( 0.5000000 0.5000000 0.3414634), wk = 0.0031646 k( 304) = ( 0.5000000 0.5000000 0.3536585), wk = 0.0031646 k( 305) = ( 0.5000000 0.5000000 0.3658537), wk = 0.0031646 k( 306) = ( 0.5000000 0.5000000 0.3780488), wk = 0.0031646 k( 307) = ( 0.5000000 0.5000000 0.3902439), wk = 0.0031646 k( 308) = ( 0.5000000 0.5000000 0.4024390), wk = 0.0031646 k( 309) = ( 0.5000000 0.5000000 0.4146341), wk = 0.0031646 k( 310) = ( 0.5000000 0.5000000 0.4268293), wk = 0.0031646 k( 311) = ( 0.5000000 0.5000000 0.4390244), wk = 0.0031646 k( 312) = ( 0.5000000 0.5000000 0.4512195), wk = 0.0031646 k( 313) = ( 0.5000000 0.5000000 0.4634146), wk = 0.0031646 k( 314) = ( 0.5000000 0.5000000 0.4756098), wk = 0.0031646 k( 315) = ( 0.5000000 0.5000000 0.4878049), wk = 0.0031646 k( 316) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0031646 Dense grid: 50301 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 29039 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 212, 48) NL pseudopotentials 0.11 Mb ( 106, 70) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1398) G-vector shells 0.00 Mb ( 326) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.62 Mb ( 212, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.10 Mb ( 70, 2, 48) Check: negative/imaginary core charge= -0.000012 0.000000 The potential is recalculated from file : ./NaMgF3.save/charge-density.dat Starting wfc are 44 randomized atomic wfcs + 4 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 1.7 secs Computing kpt #: 2 total cpu time spent up to now is 2.0 secs Computing kpt #: 3 total cpu time spent up to now is 2.3 secs Computing kpt #: 4 total cpu time spent up to now is 2.6 secs Computing kpt #: 5 total cpu time spent up to now is 2.9 secs Computing kpt #: 6 total cpu time spent up to now is 3.2 secs Computing kpt #: 7 total cpu time spent up to now is 3.5 secs Computing kpt #: 8 total cpu time spent up to now is 3.8 secs Computing kpt #: 9 total cpu time spent up to now is 4.1 secs Computing kpt #: 10 total cpu time spent up to now is 4.4 secs Computing kpt #: 11 total cpu time spent up to now is 4.7 secs Computing kpt #: 12 total cpu time spent up to now is 5.0 secs Computing kpt #: 13 total cpu time spent up to now is 5.3 secs Computing kpt #: 14 total cpu time spent up to now is 5.6 secs Computing kpt #: 15 total cpu time spent up to now is 5.9 secs Computing kpt #: 16 total cpu time spent up to now is 6.2 secs Computing kpt #: 17 total cpu time spent up to now is 6.6 secs Computing kpt #: 18 total cpu time spent up to now is 6.9 secs Computing kpt #: 19 total cpu time spent up to now is 7.2 secs Computing kpt #: 20 total cpu time spent up to now is 7.5 secs Computing kpt #: 21 total cpu time spent up to now is 7.8 secs Computing kpt #: 22 total cpu time spent up to now is 8.1 secs Computing kpt #: 23 total cpu time spent up to now is 8.4 secs Computing kpt #: 24 total cpu time spent up to now is 8.8 secs Computing kpt #: 25 total cpu time spent up to now is 9.1 secs Computing kpt #: 26 total cpu time spent up to now is 9.4 secs Computing kpt #: 27 total cpu time spent up to now is 9.8 secs Computing kpt #: 28 total cpu time spent up to now is 10.1 secs Computing kpt #: 29 total cpu time spent up to now is 10.4 secs Computing kpt #: 30 total cpu time spent up to now is 10.8 secs Computing kpt #: 31 total cpu time spent up to now is 11.2 secs Computing kpt #: 32 total cpu time spent up to now is 11.6 secs Computing kpt #: 33 total cpu time spent up to now is 12.1 secs Computing kpt #: 34 total cpu time spent up to now is 12.5 secs Computing kpt #: 35 total cpu time spent up to now is 13.0 secs Computing kpt #: 36 total cpu time spent up to now is 13.6 secs Computing kpt #: 37 total cpu time spent up to now is 14.1 secs Computing kpt #: 38 total cpu time spent up to now is 14.6 secs Computing kpt #: 39 total cpu time spent up to now is 15.0 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 15.7 secs Computing kpt #: 42 total cpu time spent up to now is 16.1 secs Computing kpt #: 43 total cpu time spent up to now is 16.4 secs Computing kpt #: 44 total cpu time spent up to now is 16.8 secs Computing kpt #: 45 total cpu time spent up to now is 17.2 secs Computing kpt #: 46 total cpu time spent up to now is 17.6 secs Computing kpt #: 47 total cpu time spent up to now is 17.9 secs Computing kpt #: 48 total cpu time spent up to now is 18.3 secs Computing kpt #: 49 total cpu time spent up to now is 18.6 secs Computing kpt #: 50 total cpu time spent up to now is 19.0 secs Computing kpt #: 51 total cpu time spent up to now is 19.3 secs Computing kpt #: 52 total cpu time spent up to now is 19.6 secs Computing kpt #: 53 total cpu time spent up to now is 20.0 secs Computing kpt #: 54 total cpu time spent up to now is 20.4 secs Computing kpt #: 55 total cpu time spent up to now is 20.7 secs Computing kpt #: 56 total cpu time spent up to now is 21.1 secs Computing kpt #: 57 total cpu time spent up to now is 21.4 secs Computing kpt #: 58 total cpu time spent up to now is 21.7 secs Computing kpt #: 59 total cpu time spent up to now is 22.1 secs Computing kpt #: 60 total cpu time spent up to now is 22.4 secs Computing kpt #: 61 total cpu time spent up to now is 22.7 secs Computing kpt #: 62 total cpu time spent up to now is 22.9 secs Computing kpt #: 63 total cpu time spent up to now is 23.2 secs Computing kpt #: 64 total cpu time spent up to now is 23.5 secs Computing kpt #: 65 total cpu time spent up to now is 23.8 secs Computing kpt #: 66 total cpu time spent up to now is 24.1 secs Computing kpt #: 67 total cpu time spent up to now is 24.3 secs Computing kpt #: 68 total cpu time spent up to now is 24.6 secs Computing kpt #: 69 total cpu time spent up to now is 24.9 secs Computing kpt #: 70 total cpu time spent up to now is 25.1 secs Computing kpt #: 71 total cpu time spent up to now is 25.4 secs Computing kpt #: 72 total cpu time spent up to now is 25.7 secs Computing kpt #: 73 total cpu time spent up to now is 25.9 secs Computing kpt #: 74 total cpu time spent up to now is 26.2 secs Computing kpt #: 75 total cpu time spent up to now is 26.4 secs Computing kpt #: 76 total cpu time spent up to now is 26.7 secs Computing kpt #: 77 total cpu time spent up to now is 26.9 secs Computing kpt #: 78 total cpu time spent up to now is 27.2 secs Computing kpt #: 79 total cpu time spent up to now is 27.4 secs Computing kpt #: 80 total cpu time spent up to now is 27.7 secs Computing kpt #: 81 total cpu time spent up to now is 27.9 secs Computing kpt #: 82 total cpu time spent up to now is 28.1 secs Computing kpt #: 83 total cpu time spent up to now is 28.4 secs Computing kpt #: 84 total cpu time spent up to now is 28.6 secs Computing kpt #: 85 total cpu time spent up to now is 28.8 secs Computing kpt #: 86 total cpu time spent up to now is 29.1 secs Computing kpt #: 87 total cpu time spent up to now is 29.3 secs Computing kpt #: 88 total cpu time spent up to now is 29.6 secs Computing kpt #: 89 total cpu time spent up to now is 29.8 secs Computing kpt #: 90 total cpu time spent up to now is 30.0 secs Computing kpt #: 91 total cpu time spent up to now is 30.3 secs Computing kpt #: 92 total cpu time spent up to now is 30.5 secs Computing kpt #: 93 total cpu time spent up to now is 30.8 secs Computing kpt #: 94 total cpu time spent up to now is 31.1 secs Computing kpt #: 95 total cpu time spent up to now is 31.3 secs Computing kpt #: 96 total cpu time spent up to now is 31.6 secs Computing kpt #: 97 total cpu time spent up to now is 31.9 secs Computing kpt #: 98 total cpu time spent up to now is 32.1 secs Computing kpt #: 99 total cpu time spent up to now is 32.4 secs Computing kpt #: 100 total cpu time spent up to now is 32.7 secs Computing kpt #: 101 total cpu time spent up to now is 32.9 secs Computing kpt #: 102 total cpu time spent up to now is 33.2 secs Computing kpt #: 103 total cpu time spent up to now is 33.5 secs Computing kpt #: 104 total cpu time spent up to now is 33.8 secs Computing kpt #: 105 total cpu time spent up to now is 34.1 secs Computing kpt #: 106 total cpu time spent up to now is 34.4 secs Computing kpt #: 107 total cpu time spent up to now is 34.6 secs Computing kpt #: 108 total cpu time spent up to now is 34.9 secs Computing kpt #: 109 total cpu time spent up to now is 35.2 secs Computing kpt #: 110 total cpu time spent up to now is 35.5 secs Computing kpt #: 111 total cpu time spent up to now is 35.8 secs Computing kpt #: 112 total cpu time spent up to now is 36.1 secs Computing kpt #: 113 total cpu time spent up to now is 36.4 secs Computing kpt #: 114 total cpu time spent up to now is 36.7 secs Computing kpt #: 115 total cpu time spent up to now is 37.0 secs Computing kpt #: 116 total cpu time spent up to now is 37.3 secs Computing kpt #: 117 total cpu time spent up to now is 37.6 secs Computing kpt #: 118 total cpu time spent up to now is 37.9 secs Computing kpt #: 119 total cpu time spent up to now is 38.2 secs Computing kpt #: 120 total cpu time spent up to now is 38.5 secs Computing kpt #: 121 total cpu time spent up to now is 38.7 secs Computing kpt #: 122 total cpu time spent up to now is 39.0 secs Computing kpt #: 123 total cpu time spent up to now is 39.3 secs Computing kpt #: 124 total cpu time spent up to now is 39.6 secs Computing kpt #: 125 total cpu time spent up to now is 39.9 secs Computing kpt #: 126 total cpu time spent up to now is 40.2 secs Computing kpt #: 127 total cpu time spent up to now is 40.4 secs Computing kpt #: 128 total cpu time spent up to now is 40.7 secs Computing kpt #: 129 total cpu time spent up to now is 41.0 secs Computing kpt #: 130 total cpu time spent up to now is 41.3 secs Computing kpt #: 131 total cpu time spent up to now is 41.6 secs Computing kpt #: 132 total cpu time spent up to now is 41.9 secs Computing kpt #: 133 total cpu time spent up to now is 42.2 secs Computing kpt #: 134 total cpu time spent up to now is 42.5 secs Computing kpt #: 135 total cpu time spent up to now is 42.7 secs Computing kpt #: 136 total cpu time spent up to now is 43.0 secs Computing kpt #: 137 total cpu time spent up to now is 43.3 secs Computing kpt #: 138 total cpu time spent up to now is 43.6 secs Computing kpt #: 139 total cpu time spent up to now is 43.9 secs Computing kpt #: 140 total cpu time spent up to now is 44.2 secs Computing kpt #: 141 total cpu time spent up to now is 44.4 secs Computing kpt #: 142 total cpu time spent up to now is 44.7 secs Computing kpt #: 143 total cpu time spent up to now is 45.0 secs Computing kpt #: 144 total cpu time spent up to now is 45.3 secs Computing kpt #: 145 total cpu time spent up to now is 45.5 secs Computing kpt #: 146 total cpu time spent up to now is 45.8 secs Computing kpt #: 147 total cpu time spent up to now is 46.1 secs Computing kpt #: 148 total cpu time spent up to now is 46.3 secs Computing kpt #: 149 total cpu time spent up to now is 46.6 secs Computing kpt #: 150 total cpu time spent up to now is 46.9 secs Computing kpt #: 151 total cpu time spent up to now is 47.1 secs Computing kpt #: 152 total cpu time spent up to now is 47.4 secs Computing kpt #: 153 total cpu time spent up to now is 47.7 secs Computing kpt #: 154 total cpu time spent up to now is 47.9 secs Computing kpt #: 155 total cpu time spent up to now is 48.2 secs Computing kpt #: 156 total cpu time spent up to now is 48.5 secs Computing kpt #: 157 total cpu time spent up to now is 48.8 secs Computing kpt #: 158 total cpu time spent up to now is 49.0 secs Computing kpt #: 159 total cpu time spent up to now is 49.3 secs Computing kpt #: 160 total cpu time spent up to now is 49.6 secs Computing kpt #: 161 total cpu time spent up to now is 49.8 secs Computing kpt #: 162 total cpu time spent up to now is 50.1 secs Computing kpt #: 163 total cpu time spent up to now is 50.4 secs Computing kpt #: 164 total cpu time spent up to now is 50.7 secs Computing kpt #: 165 total cpu time spent up to now is 50.9 secs Computing kpt #: 166 total cpu time spent up to now is 51.2 secs Computing kpt #: 167 total cpu time spent up to now is 51.5 secs Computing kpt #: 168 total cpu time spent up to now is 51.7 secs Computing kpt #: 169 total cpu time spent up to now is 52.0 secs Computing kpt #: 170 total cpu time spent up to now is 52.3 secs Computing kpt #: 171 total cpu time spent up to now is 52.5 secs Computing kpt #: 172 total cpu time spent up to now is 52.8 secs Computing kpt #: 173 total cpu time spent up to now is 53.1 secs Computing kpt #: 174 total cpu time spent up to now is 53.3 secs Computing kpt #: 175 total cpu time spent up to now is 53.6 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 54.3 secs Computing kpt #: 178 total cpu time spent up to now is 54.6 secs Computing kpt #: 179 total cpu time spent up to now is 54.9 secs Computing kpt #: 180 total cpu time spent up to now is 55.2 secs Computing kpt #: 181 total cpu time spent up to now is 55.5 secs Computing kpt #: 182 total cpu time spent up to now is 55.8 secs Computing kpt #: 183 total cpu time spent up to now is 56.0 secs Computing kpt #: 184 total cpu time spent up to now is 56.3 secs Computing kpt #: 185 total cpu time spent up to now is 56.6 secs Computing kpt #: 186 total cpu time spent up to now is 56.8 secs Computing kpt #: 187 total cpu time spent up to now is 57.1 secs Computing kpt #: 188 total cpu time spent up to now is 57.3 secs Computing kpt #: 189 total cpu time spent up to now is 57.6 secs Computing kpt #: 190 total cpu time spent up to now is 57.9 secs Computing kpt #: 191 total cpu time spent up to now is 58.1 secs Computing kpt #: 192 total cpu time spent up to now is 58.4 secs Computing kpt #: 193 total cpu time spent up to now is 58.7 secs Computing kpt #: 194 total cpu time spent up to now is 58.9 secs Computing kpt #: 195 total cpu time spent up to now is 59.2 secs Computing kpt #: 196 total cpu time spent up to now is 59.5 secs Computing kpt #: 197 total cpu time spent up to now is 59.7 secs Computing kpt #: 198 total cpu time spent up to now is 60.0 secs Computing kpt #: 199 total cpu time spent up to now is 60.2 secs Computing kpt #: 200 total cpu time spent up to now is 60.5 secs Computing kpt #: 201 total cpu time spent up to now is 60.8 secs Computing kpt #: 202 total cpu time spent up to now is 61.1 secs Computing kpt #: 203 total cpu time spent up to now is 61.3 secs Computing kpt #: 204 total cpu time spent up to now is 61.6 secs Computing kpt #: 205 total cpu time spent up to now is 61.9 secs Computing kpt #: 206 total cpu time spent up to now is 62.2 secs Computing kpt #: 207 total cpu time spent up to now is 62.4 secs Computing kpt #: 208 total cpu time spent up to now is 62.7 secs Computing kpt #: 209 total cpu time spent up to now is 63.0 secs Computing kpt #: 210 total cpu time spent up to now is 63.3 secs Computing kpt #: 211 total cpu time spent up to now is 63.6 secs Computing kpt #: 212 total cpu time spent up to now is 63.9 secs Computing kpt #: 213 total cpu time spent up to now is 64.2 secs Computing kpt #: 214 total cpu time spent up to now is 64.5 secs Computing kpt #: 215 total cpu time spent up to now is 64.8 secs Computing kpt #: 216 total cpu time spent up to now is 65.1 secs Computing kpt #: 217 total cpu time spent up to now is 65.4 secs Computing kpt #: 218 total cpu time spent up to now is 65.7 secs Computing kpt #: 219 total cpu time spent up to now is 66.0 secs Computing kpt #: 220 total cpu time spent up to now is 66.3 secs Computing kpt #: 221 total cpu time spent up to now is 66.6 secs Computing kpt #: 222 total cpu time spent up to now is 66.9 secs Computing kpt #: 223 total cpu time spent up to now is 67.2 secs Computing kpt #: 224 total cpu time spent up to now is 67.5 secs Computing kpt #: 225 total cpu time spent up to now is 67.8 secs Computing kpt #: 226 total cpu time spent up to now is 68.1 secs Computing kpt #: 227 total cpu time spent up to now is 68.4 secs Computing kpt #: 228 total cpu time spent up to now is 68.6 secs Computing kpt #: 229 total cpu time spent up to now is 68.9 secs Computing kpt #: 230 total cpu time spent up to now is 69.2 secs Computing kpt #: 231 total cpu time spent up to now is 69.5 secs Computing kpt #: 232 total cpu time spent up to now is 69.7 secs Computing kpt #: 233 total cpu time spent up to now is 70.0 secs Computing kpt #: 234 total cpu time spent up to now is 70.3 secs Computing kpt #: 235 total cpu time spent up to now is 70.5 secs Computing kpt #: 236 total cpu time spent up to now is 70.8 secs Computing kpt #: 237 total cpu time spent up to now is 71.1 secs Computing kpt #: 238 total cpu time spent up to now is 71.3 secs Computing kpt #: 239 total cpu time spent up to now is 71.6 secs Computing kpt #: 240 total cpu time spent up to now is 71.9 secs Computing kpt #: 241 total cpu time spent up to now is 72.2 secs Computing kpt #: 242 total cpu time spent up to now is 72.4 secs Computing kpt #: 243 total cpu time spent up to now is 72.7 secs Computing kpt #: 244 total cpu time spent up to now is 73.0 secs Computing kpt #: 245 total cpu time spent up to now is 73.3 secs Computing kpt #: 246 total cpu time spent up to now is 73.5 secs Computing kpt #: 247 total cpu time spent up to now is 73.8 secs Computing kpt #: 248 total cpu time spent up to now is 74.1 secs Computing kpt #: 249 total cpu time spent up to now is 74.4 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 75.0 secs Computing kpt #: 252 total cpu time spent up to now is 75.3 secs Computing kpt #: 253 total cpu time spent up to now is 75.6 secs Computing kpt #: 254 total cpu time spent up to now is 75.9 secs Computing kpt #: 255 total cpu time spent up to now is 76.2 secs Computing kpt #: 256 total cpu time spent up to now is 76.5 secs Computing kpt #: 257 total cpu time spent up to now is 76.8 secs Computing kpt #: 258 total cpu time spent up to now is 77.1 secs Computing kpt #: 259 total cpu time spent up to now is 77.4 secs Computing kpt #: 260 total cpu time spent up to now is 77.7 secs Computing kpt #: 261 total cpu time spent up to now is 78.0 secs Computing kpt #: 262 total cpu time spent up to now is 78.3 secs Computing kpt #: 263 total cpu time spent up to now is 78.6 secs Computing kpt #: 264 total cpu time spent up to now is 78.9 secs Computing kpt #: 265 total cpu time spent up to now is 79.2 secs Computing kpt #: 266 total cpu time spent up to now is 79.5 secs Computing kpt #: 267 total cpu time spent up to now is 79.8 secs Computing kpt #: 268 total cpu time spent up to now is 80.1 secs Computing kpt #: 269 total cpu time spent up to now is 80.5 secs Computing kpt #: 270 total cpu time spent up to now is 80.8 secs Computing kpt #: 271 total cpu time spent up to now is 81.2 secs Computing kpt #: 272 total cpu time spent up to now is 81.6 secs Computing kpt #: 273 total cpu time spent up to now is 82.0 secs Computing kpt #: 274 total cpu time spent up to now is 82.4 secs Computing kpt #: 275 total cpu time spent up to now is 82.6 secs Computing kpt #: 276 total cpu time spent up to now is 82.9 secs Computing kpt #: 277 total cpu time spent up to now is 83.1 secs Computing kpt #: 278 total cpu time spent up to now is 83.4 secs Computing kpt #: 279 total cpu time spent up to now is 83.6 secs Computing kpt #: 280 total cpu time spent up to now is 83.8 secs Computing kpt #: 281 total cpu time spent up to now is 84.1 secs Computing kpt #: 282 total cpu time spent up to now is 84.3 secs Computing kpt #: 283 total cpu time spent up to now is 84.6 secs Computing kpt #: 284 total cpu time spent up to now is 84.8 secs Computing kpt #: 285 total cpu time spent up to now is 85.1 secs Computing kpt #: 286 total cpu time spent up to now is 85.3 secs Computing kpt #: 287 total cpu time spent up to now is 85.6 secs Computing kpt #: 288 total cpu time spent up to now is 85.8 secs Computing kpt #: 289 total cpu time spent up to now is 86.1 secs Computing kpt #: 290 total cpu time spent up to now is 86.3 secs Computing kpt #: 291 total cpu time spent up to now is 86.6 secs Computing kpt #: 292 total cpu time spent up to now is 86.8 secs Computing kpt #: 293 total cpu time spent up to now is 87.1 secs Computing kpt #: 294 total cpu time spent up to now is 87.3 secs Computing kpt #: 295 total cpu time spent up to now is 87.6 secs Computing kpt #: 296 total cpu time spent up to now is 87.8 secs Computing kpt #: 297 total cpu time spent up to now is 88.1 secs Computing kpt #: 298 total cpu time spent up to now is 88.3 secs Computing kpt #: 299 total cpu time spent up to now is 88.6 secs Computing kpt #: 300 total cpu time spent up to now is 88.8 secs Computing kpt #: 301 total cpu time spent up to now is 89.1 secs Computing kpt #: 302 total cpu time spent up to now is 89.4 secs Computing kpt #: 303 total cpu time spent up to now is 89.6 secs Computing kpt #: 304 total cpu time spent up to now is 89.9 secs Computing kpt #: 305 total cpu time spent up to now is 90.2 secs Computing kpt #: 306 total cpu time spent up to now is 90.4 secs Computing kpt #: 307 total cpu time spent up to now is 90.7 secs Computing kpt #: 308 total cpu time spent up to now is 91.0 secs Computing kpt #: 309 total cpu time spent up to now is 91.3 secs Computing kpt #: 310 total cpu time spent up to now is 91.6 secs Computing kpt #: 311 total cpu time spent up to now is 91.9 secs Computing kpt #: 312 total cpu time spent up to now is 92.2 secs Computing kpt #: 313 total cpu time spent up to now is 92.5 secs Computing kpt #: 314 total cpu time spent up to now is 92.8 secs Computing kpt #: 315 total cpu time spent up to now is 93.1 secs Computing kpt #: 316 total cpu time spent up to now is 93.4 secs ethr = 2.50E-08, avg # of iterations = 14.6 total cpu time spent up to now is 93.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6505 -18.6505 -18.5019 -18.5019 -18.3231 -18.3231 -18.3231 -18.3231 -17.8002 -17.8002 -17.8002 -17.8002 -0.9880 -0.9880 -0.9880 -0.9880 -0.9710 -0.9710 1.0771 1.0771 1.0771 1.0771 1.1069 1.1069 1.2818 1.2818 1.3454 1.3454 1.3454 1.3454 7.9866 7.9866 15.5654 15.5654 15.5654 15.5654 15.8190 15.8190 k = 0.0000 0.0122-0.0000 ( 3727 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2433 -35.2433 -18.6505 -18.6505 -18.5017 -18.5017 -18.3230 -18.3230 -18.3229 -18.3229 -17.8003 -17.8003 -17.8002 -17.8002 -0.9877 -0.9877 -0.9876 -0.9876 -0.9706 -0.9706 1.0768 1.0768 1.0768 1.0768 1.1066 1.1066 1.2812 1.2812 1.3443 1.3443 1.3452 1.3452 7.9893 7.9893 15.5593 15.5593 15.5674 15.5674 15.8188 15.8188 k = 0.0000 0.0244-0.0000 ( 3727 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6505 -18.6505 -18.5013 -18.5013 -18.3230 -18.3230 -18.3226 -18.3226 -17.8007 -17.8007 -17.8001 -17.8001 -0.9869 -0.9869 -0.9864 -0.9864 -0.9696 -0.9696 1.0759 1.0759 1.0759 1.0759 1.1056 1.1056 1.2787 1.2787 1.3406 1.3406 1.3443 1.3443 7.9974 7.9974 15.5406 15.5406 15.5732 15.5732 15.8188 15.8188 k = 0.0000 0.0366-0.0000 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2433 -35.2433 -18.6504 -18.6504 -18.5006 -18.5006 -18.3229 -18.3229 -18.3222 -18.3222 -17.8014 -17.8014 -17.8001 -17.8001 -0.9855 -0.9855 -0.9844 -0.9844 -0.9678 -0.9678 1.0743 1.0743 1.0743 1.0743 1.1040 1.1040 1.2744 1.2744 1.3348 1.3348 1.3429 1.3429 8.0108 8.0108 15.5086 15.5086 15.5828 15.5828 15.8209 15.8209 k = 0.0000 0.0488-0.0000 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2435 -35.2435 -35.2433 -35.2433 -18.6503 -18.6503 -18.4996 -18.4996 -18.3229 -18.3229 -18.3215 -18.3215 -17.8023 -17.8023 -17.8000 -17.8000 -0.9836 -0.9836 -0.9816 -0.9816 -0.9653 -0.9653 1.0720 1.0720 1.0720 1.0720 1.1017 1.1017 1.2677 1.2677 1.3274 1.3274 1.3408 1.3408 8.0294 8.0294 15.4631 15.4631 15.5963 15.5963 15.8267 15.8267 k = 0.0000 0.0610-0.0000 ( 3715 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2435 -35.2435 -35.2433 -35.2433 -18.6502 -18.6502 -18.4984 -18.4984 -18.3229 -18.3229 -18.3206 -18.3206 -17.8034 -17.8034 -17.7998 -17.7998 -0.9811 -0.9811 -0.9779 -0.9779 -0.9620 -0.9620 1.0690 1.0690 1.0692 1.0692 1.0988 1.0988 1.2581 1.2581 1.3192 1.3192 1.3382 1.3382 8.0534 8.0534 15.4049 15.4049 15.6135 15.6135 15.8371 15.8371 k = 0.0000 0.0732-0.0000 ( 3707 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2436 -35.2436 -35.2433 -35.2433 -18.6501 -18.6501 -18.4969 -18.4969 -18.3229 -18.3229 -18.3195 -18.3195 -17.8048 -17.8048 -17.7997 -17.7997 -0.9782 -0.9782 -0.9735 -0.9735 -0.9579 -0.9579 1.0653 1.0653 1.0657 1.0657 1.0952 1.0952 1.2447 1.2447 1.3109 1.3109 1.3352 1.3352 8.0824 8.0824 15.3357 15.3357 15.6345 15.6345 15.8524 15.8524 k = 0.0000 0.0854-0.0000 ( 3699 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2437 -35.2437 -35.2432 -35.2432 -18.6501 -18.6501 -18.4952 -18.4952 -18.3228 -18.3228 -18.3182 -18.3182 -17.8065 -17.8065 -17.7995 -17.7995 -0.9747 -0.9747 -0.9684 -0.9684 -0.9530 -0.9530 1.0608 1.0608 1.0616 1.0616 1.0909 1.0909 1.2274 1.2274 1.3032 1.3032 1.3317 1.3317 8.1164 8.1164 15.2572 15.2572 15.6590 15.6590 15.8722 15.8722 k = 0.0000 0.0976-0.0000 ( 3699 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5303 -35.5303 -35.2438 -35.2438 -35.2432 -35.2432 -18.6500 -18.6500 -18.4932 -18.4932 -18.3228 -18.3228 -18.3166 -18.3166 -17.8085 -17.8085 -17.7993 -17.7993 -0.9708 -0.9708 -0.9624 -0.9624 -0.9473 -0.9473 1.0555 1.0555 1.0569 1.0569 1.0859 1.0859 1.2061 1.2061 1.2962 1.2962 1.3279 1.3279 8.1554 8.1554 15.1709 15.1709 15.6872 15.6872 15.8962 15.8962 k = 0.0000 0.1098-0.0000 ( 3683 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5303 -35.5303 -35.2439 -35.2439 -35.2431 -35.2431 -18.6500 -18.6500 -18.4910 -18.4910 -18.3226 -18.3226 -18.3148 -18.3148 -17.8108 -17.8108 -17.7990 -17.7990 -0.9664 -0.9664 -0.9557 -0.9557 -0.9408 -0.9408 1.0493 1.0493 1.0515 1.0515 1.0801 1.0801 1.1812 1.1812 1.2897 1.2897 1.3238 1.3238 8.1991 8.1991 15.0784 15.0784 15.7187 15.7187 15.9243 15.9243 k = 0.0000 0.1220-0.0000 ( 3679 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5304 -35.5304 -35.2441 -35.2441 -35.2431 -35.2431 -18.6500 -18.6500 -18.4886 -18.4886 -18.3226 -18.3226 -18.3126 -18.3126 -17.8133 -17.8133 -17.7988 -17.7988 -0.9615 -0.9615 -0.9483 -0.9483 -0.9335 -0.9335 1.0422 1.0422 1.0456 1.0456 1.0736 1.0736 1.1531 1.1531 1.2838 1.2838 1.3195 1.3195 8.2474 8.2474 14.9807 14.9807 15.7536 15.7536 15.9561 15.9561 k = 0.0000 0.1341-0.0000 ( 3667 PWs) bands (ev): -68.5658 -68.5658 -46.4740 -46.4740 -35.5304 -35.5304 -35.2442 -35.2442 -35.2430 -35.2430 -18.6501 -18.6501 -18.4860 -18.4860 -18.3225 -18.3225 -18.3102 -18.3102 -17.8161 -17.8161 -17.7985 -17.7985 -0.9560 -0.9560 -0.9402 -0.9402 -0.9254 -0.9254 1.0341 1.0341 1.0390 1.0390 1.0665 1.0665 1.1221 1.1221 1.2782 1.2782 1.3152 1.3152 8.3002 8.3002 14.8788 14.8788 15.7917 15.7917 15.9914 15.9914 k = 0.0000 0.1463-0.0000 ( 3659 PWs) bands (ev): -68.5658 -68.5658 -46.4740 -46.4740 -35.5305 -35.5305 -35.2444 -35.2444 -35.2430 -35.2430 -18.6502 -18.6502 -18.4833 -18.4833 -18.3224 -18.3224 -18.3074 -18.3074 -17.8192 -17.8192 -17.7982 -17.7982 -0.9500 -0.9500 -0.9315 -0.9315 -0.9167 -0.9167 1.0249 1.0249 1.0317 1.0317 1.0586 1.0586 1.0886 1.0886 1.2729 1.2729 1.3107 1.3107 8.3573 8.3573 14.7733 14.7733 15.8328 15.8328 16.0300 16.0300 k = 0.0000 0.1585-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5306 -35.5306 -35.2446 -35.2446 -35.2430 -35.2430 -18.6504 -18.6504 -18.4805 -18.4805 -18.3224 -18.3224 -18.3043 -18.3043 -17.8226 -17.8226 -17.7979 -17.7979 -0.9434 -0.9434 -0.9221 -0.9221 -0.9072 -0.9072 1.0142 1.0142 1.0237 1.0237 1.0502 1.0502 1.0531 1.0531 1.2678 1.2678 1.3063 1.3063 8.4186 8.4186 14.6649 14.6649 15.8768 15.8768 16.0718 16.0718 k = 0.0000 0.1707-0.0000 ( 3655 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5307 -35.5307 -35.2449 -35.2449 -35.2429 -35.2429 -18.6506 -18.6506 -18.4775 -18.4775 -18.3222 -18.3222 -18.3008 -18.3008 -17.8263 -17.8263 -17.7976 -17.7976 -0.9361 -0.9361 -0.9120 -0.9120 -0.8970 -0.8970 0.9999 0.9999 1.0150 1.0150 1.0182 1.0182 1.0412 1.0412 1.2631 1.2631 1.3020 1.3020 8.4838 8.4838 14.5539 14.5539 15.9235 15.9235 16.1164 16.1164 k = 0.0000 0.1829-0.0000 ( 3655 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5308 -35.5308 -35.2452 -35.2452 -35.2429 -35.2429 -18.6509 -18.6509 -18.4745 -18.4745 -18.3222 -18.3222 -18.2969 -18.2969 -17.8303 -17.8303 -17.7973 -17.7973 -0.9282 -0.9282 -0.9015 -0.9015 -0.8863 -0.8863 0.9700 0.9700 0.9962 0.9962 1.0054 1.0054 1.0319 1.0319 1.2587 1.2587 1.2978 1.2978 8.5528 8.5528 14.4409 14.4409 15.9727 15.9727 16.1638 16.1638 k = 0.0000 0.1951-0.0000 ( 3655 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5309 -35.5309 -35.2454 -35.2454 -35.2429 -35.2429 -18.6513 -18.6513 -18.4715 -18.4715 -18.3221 -18.3221 -18.2925 -18.2925 -17.8346 -17.8346 -17.7969 -17.7969 -0.9196 -0.9196 -0.8903 -0.8903 -0.8749 -0.8749 0.9298 0.9298 0.9818 0.9818 0.9948 0.9948 1.0224 1.0224 1.2545 1.2545 1.2938 1.2938 8.6255 8.6255 14.3261 14.3261 16.0242 16.0242 16.2138 16.2138 k = 0.0000 0.2073-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5311 -35.5311 -35.2457 -35.2457 -35.2429 -35.2429 -18.6518 -18.6518 -18.4685 -18.4685 -18.3221 -18.3221 -18.2877 -18.2877 -17.8392 -17.8392 -17.7966 -17.7966 -0.9103 -0.9103 -0.8787 -0.8787 -0.8631 -0.8631 0.8870 0.8870 0.9676 0.9676 0.9833 0.9833 1.0128 1.0128 1.2507 1.2507 1.2900 1.2900 8.7016 8.7016 14.2096 14.2096 16.0778 16.0778 16.2661 16.2661 k = 0.0000 0.2195-0.0000 ( 3667 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5313 -35.5313 -35.2461 -35.2461 -35.2429 -35.2429 -18.6523 -18.6523 -18.4656 -18.4656 -18.3220 -18.3220 -18.2825 -18.2825 -17.8441 -17.8441 -17.7962 -17.7962 -0.9002 -0.9002 -0.8667 -0.8667 -0.8507 -0.8507 0.8428 0.8428 0.9528 0.9528 0.9707 0.9707 1.0034 1.0034 1.2472 1.2472 1.2865 1.2865 8.7811 8.7811 14.0919 14.0919 16.1333 16.1333 16.3206 16.3206 k = 0.0000 0.2317-0.0000 ( 3667 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5314 -35.5314 -35.2464 -35.2464 -35.2429 -35.2429 -18.6529 -18.6529 -18.4627 -18.4627 -18.3220 -18.3220 -18.2767 -18.2767 -17.8494 -17.8494 -17.7958 -17.7958 -0.8893 -0.8893 -0.8542 -0.8542 -0.8379 -0.8379 0.7974 0.7974 0.9374 0.9374 0.9571 0.9571 0.9941 0.9941 1.2439 1.2439 1.2832 1.2832 8.8636 8.8636 13.9730 13.9730 16.1904 16.1904 16.3771 16.3771 k = 0.0000 0.2439-0.0000 ( 3667 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5315 -35.5315 -35.2466 -35.2466 -35.2429 -35.2429 -18.6535 -18.6535 -18.4599 -18.4599 -18.3219 -18.3219 -18.2704 -18.2704 -17.8549 -17.8549 -17.7954 -17.7954 -0.8776 -0.8776 -0.8414 -0.8414 -0.8247 -0.8247 0.7512 0.7512 0.9214 0.9214 0.9427 0.9427 0.9850 0.9850 1.2410 1.2410 1.2801 1.2801 8.9492 8.9492 13.8531 13.8531 16.2487 16.2487 16.4353 16.4353 k = 0.0000 0.2561-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5316 -35.5316 -35.2469 -35.2469 -35.2429 -35.2429 -18.6542 -18.6542 -18.4572 -18.4572 -18.3218 -18.3218 -18.2637 -18.2637 -17.8608 -17.8608 -17.7951 -17.7951 -0.8651 -0.8651 -0.8283 -0.8283 -0.8112 -0.8112 0.7043 0.7043 0.9048 0.9048 0.9276 0.9276 0.9760 0.9760 1.2383 1.2383 1.2773 1.2773 9.0376 9.0376 13.7323 13.7323 16.3081 16.3081 16.4950 16.4950 k = 0.0000 0.2683-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5318 -35.5318 -35.2472 -35.2472 -35.2429 -35.2429 -18.6549 -18.6549 -18.4547 -18.4547 -18.3217 -18.3217 -18.2564 -18.2564 -17.8670 -17.8670 -17.7947 -17.7947 -0.8517 -0.8517 -0.8149 -0.8149 -0.7975 -0.7975 0.6568 0.6568 0.8878 0.8878 0.9119 0.9119 0.9673 0.9673 1.2359 1.2359 1.2747 1.2747 9.1286 9.1286 13.6108 13.6108 16.3682 16.3682 16.5558 16.5558 k = 0.0000 0.2805-0.0000 ( 3651 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5319 -35.5319 -35.2474 -35.2474 -35.2428 -35.2428 -18.6556 -18.6556 -18.4523 -18.4523 -18.3216 -18.3216 -18.2486 -18.2486 -17.8735 -17.8735 -17.7943 -17.7943 -0.8375 -0.8375 -0.8014 -0.8014 -0.7835 -0.7835 0.6091 0.6091 0.8704 0.8704 0.8957 0.8957 0.9588 0.9588 1.2337 1.2337 1.2723 1.2723 9.2222 9.2222 13.4887 13.4887 16.4287 16.4287 16.6176 16.6176 k = 0.0000 0.2927-0.0000 ( 3651 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5320 -35.5320 -35.2477 -35.2477 -35.2428 -35.2428 -18.6564 -18.6564 -18.4501 -18.4501 -18.3216 -18.3216 -18.2405 -18.2405 -17.8803 -17.8803 -17.7939 -17.7939 -0.8224 -0.8224 -0.7879 -0.7879 -0.7694 -0.7694 0.5613 0.5613 0.8528 0.8528 0.8792 0.8792 0.9505 0.9505 1.2317 1.2317 1.2702 1.2702 9.3181 9.3181 13.3661 13.3661 16.4893 16.4893 16.6800 16.6800 k = 0.0000 0.3049-0.0000 ( 3651 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5321 -35.5321 -35.2479 -35.2479 -35.2428 -35.2428 -18.6572 -18.6572 -18.4480 -18.4480 -18.3215 -18.3215 -18.2319 -18.2319 -17.8874 -17.8874 -17.7936 -17.7936 -0.8065 -0.8065 -0.7743 -0.7743 -0.7553 -0.7553 0.5135 0.5135 0.8352 0.8352 0.8626 0.8626 0.9425 0.9425 1.2300 1.2300 1.2683 1.2683 9.4162 9.4162 13.2430 13.2430 16.5495 16.5495 16.7426 16.7426 k = 0.0000 0.3171-0.0000 ( 3655 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5323 -35.5323 -35.2482 -35.2482 -35.2428 -35.2428 -18.6580 -18.6580 -18.4461 -18.4461 -18.3214 -18.3214 -18.2229 -18.2229 -17.8948 -17.8948 -17.7932 -17.7932 -0.7898 -0.7898 -0.7608 -0.7608 -0.7413 -0.7413 0.4659 0.4659 0.8175 0.8175 0.8460 0.8460 0.9347 0.9347 1.2284 1.2284 1.2665 1.2665 9.5164 9.5164 13.1196 13.1196 16.6090 16.6090 16.8051 16.8051 k = 0.0000 0.3293-0.0000 ( 3647 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5324 -35.5324 -35.2485 -35.2485 -35.2428 -35.2428 -18.6587 -18.6587 -18.4444 -18.4444 -18.3213 -18.3213 -18.2136 -18.2136 -17.9025 -17.9025 -17.7929 -17.7929 -0.7722 -0.7722 -0.7475 -0.7475 -0.7274 -0.7274 0.4189 0.4189 0.8001 0.8001 0.8295 0.8295 0.9272 0.9272 1.2271 1.2271 1.2650 1.2650 9.6186 9.6186 12.9960 12.9960 16.6674 16.6674 16.8670 16.8670 k = 0.0000 0.3415-0.0000 ( 3647 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5325 -35.5325 -35.2487 -35.2487 -35.2427 -35.2427 -18.6595 -18.6595 -18.4428 -18.4428 -18.3213 -18.3213 -18.2039 -18.2039 -17.9105 -17.9105 -17.7926 -17.7926 -0.7540 -0.7540 -0.7344 -0.7344 -0.7137 -0.7137 0.3724 0.3724 0.7830 0.7830 0.8133 0.8133 0.9201 0.9201 1.2258 1.2258 1.2636 1.2636 9.7225 9.7225 12.8723 12.8723 16.7244 16.7244 16.9280 16.9280 k = 0.0000 0.3537-0.0000 ( 3639 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5326 -35.5326 -35.2489 -35.2489 -35.2427 -35.2427 -18.6603 -18.6603 -18.4414 -18.4414 -18.3212 -18.3212 -18.1939 -18.1939 -17.9187 -17.9187 -17.7922 -17.7922 -0.7350 -0.7350 -0.7217 -0.7217 -0.7003 -0.7003 0.3268 0.3268 0.7663 0.7663 0.7975 0.7975 0.9134 0.9134 1.2247 1.2247 1.2623 1.2623 9.8281 9.8281 12.7486 12.7486 16.7794 16.7794 16.9875 16.9875 k = 0.0000 0.3659-0.0000 ( 3635 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5326 -35.5326 -35.2491 -35.2491 -35.2427 -35.2427 -18.6610 -18.6610 -18.4401 -18.4401 -18.3211 -18.3211 -18.1838 -18.1838 -17.9271 -17.9271 -17.7920 -17.7920 -0.7156 -0.7156 -0.7095 -0.7095 -0.6873 -0.6873 0.2823 0.2823 0.7502 0.7502 0.7822 0.7822 0.9070 0.9070 1.2238 1.2238 1.2613 1.2613 9.9351 9.9351 12.6250 12.6250 16.8322 16.8322 17.0445 17.0445 k = 0.0000 0.3780-0.0000 ( 3635 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5327 -35.5327 -35.2493 -35.2493 -35.2427 -35.2427 -18.6617 -18.6617 -18.4390 -18.4390 -18.3211 -18.3211 -18.1735 -18.1735 -17.9358 -17.9358 -17.7917 -17.7917 -0.6978 -0.6978 -0.6959 -0.6959 -0.6747 -0.6747 0.2390 0.2390 0.7349 0.7349 0.7677 0.7677 0.9011 0.9011 1.2229 1.2229 1.2603 1.2603 10.0434 10.0434 12.5016 12.5016 16.8821 16.8821 17.0782 17.0782 k = 0.0000 0.3902-0.0000 ( 3635 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5328 -35.5328 -35.2495 -35.2495 -35.2427 -35.2427 -18.6623 -18.6623 -18.4380 -18.4380 -18.3210 -18.3210 -18.1631 -18.1631 -17.9446 -17.9446 -17.7914 -17.7914 -0.6868 -0.6868 -0.6764 -0.6764 -0.6623 -0.6623 0.1974 0.1974 0.7205 0.7205 0.7540 0.7540 0.8957 0.8957 1.2222 1.2222 1.2594 1.2594 10.1528 10.1528 12.3787 12.3787 16.9289 16.9289 17.0684 17.0684 k = 0.0000 0.4024-0.0000 ( 3643 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5330 -35.5330 -35.2497 -35.2497 -35.2427 -35.2427 -18.6630 -18.6630 -18.4371 -18.4371 -18.3210 -18.3210 -18.1528 -18.1528 -17.9535 -17.9535 -17.7912 -17.7912 -0.6766 -0.6766 -0.6590 -0.6590 -0.6486 -0.6486 0.1576 0.1576 0.7071 0.7071 0.7413 0.7413 0.8907 0.8907 1.2215 1.2215 1.2587 1.2587 10.2631 10.2631 12.2565 12.2565 16.9721 16.9721 17.0579 17.0579 k = 0.0000 0.4146-0.0000 ( 3631 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5330 -35.5330 -35.2498 -35.2498 -35.2426 -35.2426 -18.6635 -18.6635 -18.4364 -18.4364 -18.3209 -18.3209 -18.1424 -18.1424 -17.9624 -17.9624 -17.7910 -17.7910 -0.6673 -0.6673 -0.6462 -0.6462 -0.6314 -0.6314 0.1202 0.1202 0.6949 0.6949 0.7297 0.7297 0.8863 0.8863 1.2210 1.2210 1.2581 1.2581 10.3739 10.3739 12.1352 12.1352 17.0114 17.0114 17.0485 17.0485 k = 0.0000 0.4268-0.0000 ( 3627 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5330 -35.5330 -35.2499 -35.2499 -35.2426 -35.2426 -18.6640 -18.6640 -18.4357 -18.4357 -18.3209 -18.3209 -18.1323 -18.1323 -17.9713 -17.9713 -17.7908 -17.7908 -0.6590 -0.6590 -0.6365 -0.6365 -0.6127 -0.6127 0.0856 0.0856 0.6840 0.6840 0.7194 0.7194 0.8824 0.8824 1.2206 1.2206 1.2576 1.2576 10.4847 10.4847 12.0153 12.0153 17.0403 17.0403 17.0462 17.0462 k = 0.0000 0.4390-0.0000 ( 3607 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5330 -35.5330 -35.2499 -35.2499 -35.2425 -35.2425 -18.6643 -18.6643 -18.4351 -18.4351 -18.3208 -18.3208 -18.1225 -18.1225 -17.9799 -17.9799 -17.7907 -17.7907 -0.6518 -0.6518 -0.6285 -0.6285 -0.5947 -0.5947 0.0544 0.0544 0.6745 0.6745 0.7105 0.7105 0.8791 0.8791 1.2202 1.2202 1.2571 1.2571 10.5949 10.5949 11.8976 11.8976 17.0333 17.0333 17.0525 17.0525 k = 0.0000 0.4512-0.0000 ( 3615 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5331 -35.5331 -35.2501 -35.2501 -35.2425 -35.2425 -18.6647 -18.6647 -18.4347 -18.4347 -18.3208 -18.3208 -18.1135 -18.1135 -17.9881 -17.9881 -17.7905 -17.7905 -0.6457 -0.6457 -0.6219 -0.6219 -0.5782 -0.5782 0.0271 0.0271 0.6666 0.6666 0.7030 0.7030 0.8763 0.8763 1.2199 1.2199 1.2567 1.2567 10.7032 10.7032 11.7831 11.7831 17.0276 17.0276 17.0468 17.0468 k = 0.0000 0.4634-0.0000 ( 3604 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5330 -35.5330 -35.2501 -35.2501 -35.2424 -35.2424 -18.6650 -18.6650 -18.4343 -18.4343 -18.3207 -18.3207 -18.1054 -18.1054 -17.9955 -17.9955 -17.7904 -17.7904 -0.6409 -0.6409 -0.6166 -0.6166 -0.5641 -0.5641 0.0045 0.0045 0.6604 0.6604 0.6971 0.6971 0.8742 0.8742 1.2196 1.2196 1.2565 1.2565 10.8070 10.8070 11.6744 11.6744 17.0231 17.0231 17.0424 17.0424 k = 0.0000 0.4756-0.0000 ( 3604 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5331 -35.5331 -35.2502 -35.2502 -35.2424 -35.2424 -18.6652 -18.6652 -18.4341 -18.4341 -18.3206 -18.3206 -18.0988 -18.0988 -18.0016 -18.0016 -17.7903 -17.7903 -0.6374 -0.6374 -0.6129 -0.6129 -0.5532 -0.5532 -0.0124 -0.0124 0.6558 0.6558 0.6928 0.6928 0.8727 0.8727 1.2195 1.2195 1.2563 1.2563 10.9014 10.9014 11.5766 11.5766 17.0199 17.0199 17.0392 17.0392 k = 0.0000 0.4878-0.0000 ( 3592 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5330 -35.5330 -35.2502 -35.2502 -35.2423 -35.2423 -18.6653 -18.6653 -18.4339 -18.4339 -18.3206 -18.3206 -18.0943 -18.0943 -18.0057 -18.0057 -17.7903 -17.7903 -0.6353 -0.6353 -0.6106 -0.6106 -0.5463 -0.5463 -0.0230 -0.0230 0.6531 0.6531 0.6902 0.6902 0.8718 0.8718 1.2194 1.2194 1.2562 1.2562 10.9744 10.9744 11.5015 11.5015 17.0180 17.0180 17.0373 17.0373 k = 0.0000 0.5000-0.0000 ( 3588 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5330 -35.5330 -35.2501 -35.2501 -35.2423 -35.2423 -18.6653 -18.6653 -18.4339 -18.4339 -18.3206 -18.3206 -18.0927 -18.0927 -18.0072 -18.0072 -17.7903 -17.7903 -0.6346 -0.6346 -0.6099 -0.6099 -0.5439 -0.5439 -0.0265 -0.0265 0.6522 0.6522 0.6893 0.6893 0.8715 0.8715 1.2193 1.2193 1.2561 1.2561 11.0040 11.0040 11.4713 11.4713 17.0174 17.0174 17.0367 17.0367 k = 0.0000 0.5000-0.0000 ( 3588 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5330 -35.5330 -35.2501 -35.2501 -35.2423 -35.2423 -18.6653 -18.6653 -18.4339 -18.4339 -18.3206 -18.3206 -18.0927 -18.0927 -18.0072 -18.0072 -17.7903 -17.7903 -0.6346 -0.6346 -0.6099 -0.6099 -0.5439 -0.5439 -0.0265 -0.0265 0.6522 0.6522 0.6893 0.6893 0.8715 0.8715 1.2193 1.2193 1.2561 1.2561 11.0040 11.0040 11.4713 11.4713 17.0174 17.0174 17.0367 17.0367 k = 0.0122 0.5000-0.0000 ( 3592 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5330 -35.5330 -35.2502 -35.2502 -35.2424 -35.2424 -18.6651 -18.6651 -18.4339 -18.4339 -18.3207 -18.3207 -18.0927 -18.0927 -18.0070 -18.0070 -17.7904 -17.7904 -0.6414 -0.6414 -0.6151 -0.6151 -0.5315 -0.5315 -0.0279 -0.0279 0.6504 0.6504 0.6872 0.6872 0.8769 0.8769 1.2187 1.2187 1.2554 1.2554 11.0052 11.0052 11.4732 11.4732 16.9800 16.9800 17.0289 17.0289 k = 0.0244 0.5000-0.0000 ( 3618 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5332 -35.5332 -35.2503 -35.2503 -35.2426 -35.2426 -18.6645 -18.6645 -18.4342 -18.4342 -18.3211 -18.3211 -18.0926 -18.0926 -18.0064 -18.0064 -17.7909 -17.7909 -0.6631 -0.6631 -0.6182 -0.6182 -0.5057 -0.5057 -0.0321 -0.0321 0.6444 0.6444 0.6824 0.6824 0.8916 0.8916 1.2167 1.2167 1.2534 1.2534 11.0089 11.0089 11.4788 11.4788 16.9011 16.9011 17.0289 17.0289 k = 0.0366 0.5000-0.0000 ( 3618 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5332 -35.5332 -35.2503 -35.2503 -35.2426 -35.2426 -18.6635 -18.6635 -18.4343 -18.4343 -18.3216 -18.3216 -18.0925 -18.0925 -18.0055 -18.0055 -17.7916 -17.7916 -0.6918 -0.6918 -0.6173 -0.6173 -0.4760 -0.4760 -0.0389 -0.0389 0.6338 0.6338 0.6782 0.6782 0.9132 0.9132 1.2134 1.2134 1.2501 1.2501 11.0150 11.0150 11.4882 11.4882 16.8140 16.8140 17.0306 17.0306 k = 0.0488 0.5000-0.0000 ( 3614 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5332 -35.5332 -35.2503 -35.2503 -35.2427 -35.2427 -18.6622 -18.6622 -18.4345 -18.4345 -18.3222 -18.3222 -18.0923 -18.0923 -18.0042 -18.0042 -17.7926 -17.7926 -0.7228 -0.7228 -0.6147 -0.6147 -0.4449 -0.4449 -0.0485 -0.0485 0.6198 0.6198 0.6756 0.6756 0.9395 0.9395 1.2088 1.2088 1.2455 1.2455 11.0236 11.0236 11.5013 11.5013 16.7231 16.7231 17.0332 17.0332 k = 0.0610 0.5000-0.0000 ( 3618 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5333 -35.5333 -35.2503 -35.2503 -35.2428 -35.2428 -18.6604 -18.6604 -18.4349 -18.4349 -18.3231 -18.3231 -18.0921 -18.0921 -18.0026 -18.0026 -17.7939 -17.7939 -0.7546 -0.7546 -0.6109 -0.6109 -0.4134 -0.4134 -0.0607 -0.0607 0.6041 0.6041 0.6741 0.6741 0.9688 0.9688 1.2029 1.2029 1.2395 1.2395 11.0346 11.0346 11.5180 11.5180 16.6295 16.6295 17.0365 17.0365 k = 0.0732 0.5000-0.0000 ( 3622 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5334 -35.5334 -35.2504 -35.2504 -35.2429 -35.2429 -18.6583 -18.6583 -18.4352 -18.4352 -18.3240 -18.3240 -18.0918 -18.0918 -18.0007 -18.0007 -17.7954 -17.7954 -0.7867 -0.7867 -0.6062 -0.6062 -0.3818 -0.3818 -0.0753 -0.0753 0.5883 0.5883 0.6734 0.6734 1.0001 1.0001 1.1958 1.1958 1.2323 1.2323 11.0481 11.0481 11.5384 11.5384 16.5337 16.5337 17.0406 17.0406 k = 0.0854 0.5000-0.0000 ( 3622 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5334 -35.5334 -35.2504 -35.2504 -35.2430 -35.2430 -18.6558 -18.6558 -18.4357 -18.4357 -18.3251 -18.3251 -18.0915 -18.0915 -17.9984 -17.9984 -17.7972 -17.7972 -0.8189 -0.8189 -0.6005 -0.6005 -0.3503 -0.3503 -0.0923 -0.0923 0.5732 0.5732 0.6729 0.6729 1.0326 1.0326 1.1874 1.1874 1.2239 1.2239 11.0640 11.0640 11.5624 11.5624 16.4360 16.4360 17.0454 17.0454 k = 0.0976 0.5000-0.0000 ( 3626 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5335 -35.5335 -35.2505 -35.2505 -35.2431 -35.2431 -18.6530 -18.6530 -18.4362 -18.4362 -18.3263 -18.3263 -18.0911 -18.0911 -17.9959 -17.9959 -17.7993 -17.7993 -0.8510 -0.8510 -0.5939 -0.5939 -0.3189 -0.3189 -0.1115 -0.1115 0.5592 0.5592 0.6728 0.6728 1.0660 1.0660 1.1779 1.1779 1.2143 1.2143 11.0823 11.0823 11.5898 11.5898 16.3365 16.3365 17.0510 17.0510 k = 0.1098 0.5000-0.0000 ( 3634 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5336 -35.5336 -35.2506 -35.2506 -35.2433 -35.2433 -18.6499 -18.6499 -18.4367 -18.4367 -18.3277 -18.3277 -18.0907 -18.0907 -17.9932 -17.9932 -17.8016 -17.8016 -0.8829 -0.8829 -0.5865 -0.5865 -0.2878 -0.2878 -0.1325 -0.1325 0.5465 0.5465 0.6727 0.6727 1.0997 1.0997 1.1672 1.1672 1.2036 1.2036 11.1030 11.1030 11.6207 11.6207 16.2355 16.2355 17.0573 17.0573 k = 0.1220 0.5000-0.0000 ( 3634 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5337 -35.5337 -35.2506 -35.2506 -35.2434 -35.2434 -18.6465 -18.6465 -18.4372 -18.4372 -18.3290 -18.3290 -18.0902 -18.0902 -17.9902 -17.9902 -17.8042 -17.8042 -0.9146 -0.9146 -0.5782 -0.5782 -0.2571 -0.2571 -0.1552 -0.1552 0.5353 0.5353 0.6728 0.6728 1.1330 1.1330 1.1558 1.1558 1.1920 1.1920 11.1261 11.1261 11.6549 11.6549 16.1331 16.1331 17.0642 17.0642 k = 0.1341 0.5000-0.0000 ( 3624 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5338 -35.5338 -35.2506 -35.2506 -35.2435 -35.2435 -18.6428 -18.6428 -18.4378 -18.4378 -18.3304 -18.3304 -18.0896 -18.0896 -17.9870 -17.9870 -17.8071 -17.8071 -0.9460 -0.9460 -0.5692 -0.5692 -0.2274 -0.2274 -0.1787 -0.1787 0.5254 0.5254 0.6729 0.6729 1.1415 1.1415 1.1658 1.1658 1.1818 1.1818 11.1515 11.1515 11.6924 11.6924 16.0295 16.0295 17.0719 17.0719 k = 0.1463 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5339 -35.5339 -35.2507 -35.2507 -35.2436 -35.2436 -18.6388 -18.6388 -18.4384 -18.4384 -18.3318 -18.3318 -18.0890 -18.0890 -17.9836 -17.9836 -17.8101 -17.8101 -0.9769 -0.9769 -0.5593 -0.5593 -0.2112 -0.2112 -0.1902 -0.1902 0.5170 0.5170 0.6731 0.6731 1.1280 1.1280 1.1631 1.1631 1.2041 1.2041 11.1793 11.1793 11.7330 11.7330 15.9248 15.9248 17.0803 17.0803 k = 0.1585 0.5000-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5340 -35.5340 -35.2508 -35.2508 -35.2438 -35.2438 -18.6347 -18.6347 -18.4391 -18.4391 -18.3333 -18.3333 -18.0884 -18.0884 -17.9802 -17.9802 -17.8134 -17.8134 -1.0075 -1.0075 -0.5487 -0.5487 -0.2340 -0.2340 -0.1642 -0.1642 0.5097 0.5097 0.6733 0.6733 1.1131 1.1131 1.1487 1.1487 1.2371 1.2371 11.2094 11.2094 11.7766 11.7766 15.8193 15.8193 17.0892 17.0892 k = 0.1707 0.5000-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5341 -35.5341 -35.2509 -35.2509 -35.2440 -35.2440 -18.6303 -18.6303 -18.4397 -18.4397 -18.3347 -18.3347 -18.0878 -18.0878 -17.9766 -17.9766 -17.8169 -17.8169 -1.0375 -1.0375 -0.5374 -0.5374 -0.2609 -0.2609 -0.1351 -0.1351 0.5036 0.5036 0.6735 0.6735 1.0973 1.0973 1.1330 1.1330 1.2702 1.2702 11.2417 11.2417 11.8232 11.8232 15.7132 15.7132 17.0985 17.0985 k = 0.1829 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5342 -35.5342 -35.2510 -35.2510 -35.2441 -35.2441 -18.6257 -18.6257 -18.4402 -18.4402 -18.3361 -18.3361 -18.0871 -18.0871 -17.9729 -17.9729 -17.8205 -17.8205 -1.0669 -1.0669 -0.5253 -0.5253 -0.2886 -0.2886 -0.1061 -0.1061 0.4986 0.4986 0.6738 0.6738 1.0807 1.0807 1.1163 1.1163 1.3029 1.3029 11.2764 11.2764 11.8725 11.8725 15.6065 15.6065 17.0876 17.0876 k = 0.1951 0.5000-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5344 -35.5344 -35.2512 -35.2512 -35.2443 -35.2443 -18.6211 -18.6211 -18.4408 -18.4408 -18.3375 -18.3375 -18.0864 -18.0864 -17.9691 -17.9691 -17.8244 -17.8244 -1.0958 -1.0958 -0.5126 -0.5126 -0.3168 -0.3168 -0.0774 -0.0774 0.4944 0.4944 0.6741 0.6741 1.0632 1.0632 1.0988 1.0988 1.3349 1.3349 11.3132 11.3132 11.9244 11.9244 15.4994 15.4994 17.0318 17.0318 k = 0.2073 0.5000-0.0000 ( 3634 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5345 -35.5345 -35.2513 -35.2513 -35.2444 -35.2444 -18.6164 -18.6164 -18.4413 -18.4413 -18.3388 -18.3388 -18.0857 -18.0857 -17.9653 -17.9653 -17.8284 -17.8284 -1.1240 -1.1240 -0.4992 -0.4992 -0.3451 -0.3451 -0.0491 -0.0491 0.4911 0.4911 0.6744 0.6744 1.0450 1.0450 1.0805 1.0805 1.3662 1.3662 11.3523 11.3523 11.9788 11.9788 15.3921 15.3921 16.9703 16.9703 k = 0.2195 0.5000-0.0000 ( 3624 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5346 -35.5346 -35.2513 -35.2513 -35.2445 -35.2445 -18.6115 -18.6115 -18.4416 -18.4416 -18.3400 -18.3400 -18.0850 -18.0850 -17.9615 -17.9615 -17.8325 -17.8325 -1.1514 -1.1514 -0.4852 -0.4852 -0.3733 -0.3733 -0.0212 -0.0212 0.4886 0.4886 0.6748 0.6748 1.0262 1.0262 1.0615 1.0615 1.3968 1.3968 11.3935 11.3935 12.0356 12.0356 15.2848 15.2848 16.9044 16.9044 k = 0.2317 0.5000-0.0000 ( 3624 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5347 -35.5347 -35.2515 -35.2515 -35.2447 -35.2447 -18.6068 -18.6068 -18.4419 -18.4419 -18.3412 -18.3412 -18.0842 -18.0842 -17.9577 -17.9577 -17.8368 -17.8368 -1.1782 -1.1782 -0.4707 -0.4707 -0.4013 -0.4013 0.0064 0.0064 0.4866 0.4866 0.6751 0.6751 1.0069 1.0069 1.0420 1.0420 1.4264 1.4264 11.4369 11.4369 12.0945 12.0945 15.1775 15.1775 16.8346 16.8346 k = 0.2439 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5349 -35.5349 -35.2516 -35.2516 -35.2449 -35.2449 -18.6020 -18.6020 -18.4420 -18.4420 -18.3423 -18.3423 -18.0835 -18.0835 -17.9540 -17.9540 -17.8411 -17.8411 -1.2041 -1.2041 -0.4558 -0.4558 -0.4289 -0.4289 0.0335 0.0335 0.4852 0.4852 0.6755 0.6755 0.9870 0.9870 1.0219 1.0219 1.4552 1.4552 11.4823 11.4823 12.1553 12.1553 15.0705 15.0705 16.7614 16.7614 k = 0.2561 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5350 -35.5350 -35.2518 -35.2518 -35.2450 -35.2450 -18.5974 -18.5974 -18.4420 -18.4420 -18.3432 -18.3432 -18.0828 -18.0828 -17.9503 -17.9503 -17.8456 -17.8456 -1.2292 -1.2292 -0.4563 -0.4563 -0.4400 -0.4400 0.0602 0.0602 0.4843 0.4843 0.6758 0.6758 0.9666 0.9666 1.0014 1.0014 1.4828 1.4828 11.5298 11.5298 12.2179 12.2179 14.9638 14.9638 16.6854 16.6854 k = 0.2683 0.5000-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5352 -35.5352 -35.2519 -35.2519 -35.2451 -35.2451 -18.5929 -18.5929 -18.4419 -18.4419 -18.3441 -18.3441 -18.0822 -18.0822 -17.9466 -17.9466 -17.8501 -17.8501 -1.2534 -1.2534 -0.4826 -0.4826 -0.4243 -0.4243 0.0865 0.0865 0.4837 0.4837 0.6761 0.6761 0.9460 0.9460 0.9805 0.9805 1.5095 1.5095 11.5793 11.5793 12.2821 12.2821 14.8575 14.8575 16.6069 16.6069 k = 0.2805 0.5000-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5353 -35.5353 -35.2521 -35.2521 -35.2453 -35.2453 -18.5886 -18.5886 -18.4415 -18.4415 -18.3449 -18.3449 -18.0816 -18.0816 -17.9431 -17.9431 -17.8546 -17.8546 -1.2766 -1.2766 -0.5083 -0.5083 -0.4081 -0.4081 0.1123 0.1123 0.4835 0.4835 0.6765 0.6765 0.9250 0.9250 0.9592 0.9592 1.5349 1.5349 11.6308 11.6308 12.3476 12.3476 14.7519 14.7519 16.5266 16.5266 k = 0.2927 0.5000-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5354 -35.5354 -35.2523 -35.2523 -35.2454 -35.2454 -18.5845 -18.5845 -18.4409 -18.4409 -18.3456 -18.3456 -18.0810 -18.0810 -17.9396 -17.9396 -17.8591 -17.8591 -1.2989 -1.2989 -0.5330 -0.5330 -0.3917 -0.3917 0.1378 0.1378 0.4836 0.4836 0.6768 0.6768 0.9038 0.9038 0.9378 0.9378 1.5593 1.5593 11.6841 11.6841 12.4142 12.4142 14.6470 14.6470 16.4449 16.4449 k = 0.3049 0.5000-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5356 -35.5356 -35.2525 -35.2525 -35.2455 -35.2455 -18.5806 -18.5806 -18.4401 -18.4401 -18.3462 -18.3462 -18.0804 -18.0804 -17.9363 -17.9363 -17.8636 -17.8636 -1.3201 -1.3201 -0.5569 -0.5569 -0.3751 -0.3751 0.1629 0.1629 0.4839 0.4839 0.6771 0.6771 0.8824 0.8824 0.9163 0.9163 1.5824 1.5824 11.7393 11.7393 12.4816 12.4816 14.5429 14.5429 16.3623 16.3623 k = 0.3171 0.5000-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5357 -35.5357 -35.2526 -35.2526 -35.2455 -35.2455 -18.5771 -18.5771 -18.4391 -18.4391 -18.3466 -18.3466 -18.0799 -18.0799 -17.9331 -17.9331 -17.8679 -17.8679 -1.3402 -1.3402 -0.5796 -0.5796 -0.3584 -0.3584 0.1875 0.1875 0.4844 0.4844 0.6775 0.6775 0.8610 0.8610 0.8948 0.8948 1.6043 1.6043 11.7962 11.7962 12.5495 12.5495 14.4399 14.4399 16.2794 16.2794 k = 0.3293 0.5000-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5358 -35.5358 -35.2528 -35.2528 -35.2456 -35.2456 -18.5738 -18.5738 -18.4379 -18.4379 -18.3469 -18.3469 -18.0795 -18.0795 -17.9302 -17.9302 -17.8722 -17.8722 -1.3593 -1.3593 -0.6012 -0.6012 -0.3418 -0.3418 0.2118 0.2118 0.4851 0.4851 0.6777 0.6777 0.8395 0.8395 0.8734 0.8734 1.6250 1.6250 11.8548 11.8548 12.6176 12.6176 14.3379 14.3379 16.1967 16.1967 k = 0.3415 0.5000-0.0000 ( 3630 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5359 -35.5359 -35.2529 -35.2529 -35.2457 -35.2457 -18.5709 -18.5709 -18.4365 -18.4365 -18.3472 -18.3472 -18.0791 -18.0791 -17.9273 -17.9273 -17.8764 -17.8764 -1.3772 -1.3772 -0.6216 -0.6216 -0.3253 -0.3253 0.2358 0.2358 0.4858 0.4858 0.6780 0.6780 0.8182 0.8182 0.8522 0.8522 1.6443 1.6443 11.9150 11.9150 12.6854 12.6854 14.2372 14.2372 16.1146 16.1146 k = 0.3537 0.5000-0.0000 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5361 -35.5361 -35.2531 -35.2531 -35.2458 -35.2458 -18.5683 -18.5683 -18.4350 -18.4350 -18.3473 -18.3473 -18.0788 -18.0788 -17.9247 -17.9247 -17.8804 -17.8804 -1.3939 -1.3939 -0.6408 -0.6408 -0.3090 -0.3090 0.2593 0.2593 0.4867 0.4867 0.6782 0.6782 0.7968 0.7968 0.8314 0.8314 1.6623 1.6623 11.9766 11.9766 12.7527 12.7527 14.1379 14.1379 16.0338 16.0338 k = 0.3659 0.5000-0.0000 ( 3630 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5361 -35.5361 -35.2532 -35.2532 -35.2458 -35.2458 -18.5659 -18.5659 -18.4333 -18.4333 -18.3474 -18.3474 -18.0786 -18.0786 -17.9223 -17.9223 -17.8841 -17.8841 -1.4094 -1.4094 -0.6586 -0.6586 -0.2931 -0.2931 0.2825 0.2825 0.4876 0.4876 0.6783 0.6783 0.7757 0.7757 0.8112 0.8112 1.6789 1.6789 12.0396 12.0396 12.8188 12.8188 14.0403 14.0403 15.9549 15.9549 k = 0.3780 0.5000-0.0000 ( 3626 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5362 -35.5362 -35.2534 -35.2534 -35.2459 -35.2459 -18.5639 -18.5639 -18.4316 -18.4316 -18.3473 -18.3473 -18.0784 -18.0784 -17.9202 -17.9202 -17.8875 -17.8875 -1.4236 -1.4236 -0.6750 -0.6750 -0.2778 -0.2778 0.3054 0.3054 0.4885 0.4885 0.6783 0.6783 0.7547 0.7547 0.7917 0.7917 1.6942 1.6942 12.1036 12.1036 12.8832 12.8832 13.9444 13.9444 15.8785 15.8785 k = 0.3902 0.5000-0.0000 ( 3626 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5363 -35.5363 -35.2535 -35.2535 -35.2459 -35.2459 -18.5622 -18.5622 -18.4298 -18.4298 -18.3472 -18.3472 -18.0782 -18.0782 -17.9184 -17.9184 -17.8907 -17.8907 -1.4366 -1.4366 -0.6899 -0.6899 -0.2632 -0.2632 0.3279 0.3279 0.4895 0.4895 0.6782 0.6782 0.7340 0.7340 0.7731 0.7731 1.7080 1.7080 12.1685 12.1685 12.9454 12.9454 13.8506 13.8506 15.8053 15.8053 k = 0.4024 0.5000-0.0000 ( 3630 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5364 -35.5364 -35.2536 -35.2536 -35.2460 -35.2460 -18.5608 -18.5608 -18.4281 -18.4281 -18.3470 -18.3470 -18.0781 -18.0781 -17.9168 -17.9168 -17.8934 -17.8934 -1.4483 -1.4483 -0.7035 -0.7035 -0.2494 -0.2494 0.3501 0.3501 0.4905 0.4905 0.6774 0.6774 0.7140 0.7140 0.7556 0.7556 1.7205 1.7205 12.2340 12.2340 13.0047 13.0047 13.7593 13.7593 15.7360 15.7360 k = 0.4146 0.5000-0.0000 ( 3620 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5364 -35.5364 -35.2537 -35.2537 -35.2460 -35.2460 -18.5596 -18.5596 -18.4264 -18.4264 -18.3468 -18.3468 -18.0781 -18.0781 -17.9157 -17.9157 -17.8957 -17.8957 -1.4587 -1.4587 -0.7155 -0.7155 -0.2366 -0.2366 0.3718 0.3718 0.4915 0.4915 0.6747 0.6747 0.6960 0.6960 0.7396 0.7396 1.7315 1.7315 12.2994 12.2994 13.0602 13.0602 13.6710 13.6710 15.6716 15.6716 k = 0.4268 0.5000-0.0000 ( 3622 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5365 -35.5365 -35.2538 -35.2538 -35.2460 -35.2460 -18.5586 -18.5586 -18.4249 -18.4249 -18.3465 -18.3465 -18.0781 -18.0781 -17.9149 -17.9149 -17.8975 -17.8975 -1.4677 -1.4677 -0.7259 -0.7259 -0.2250 -0.2250 0.3931 0.3931 0.4925 0.4925 0.6644 0.6644 0.6858 0.6858 0.7251 0.7251 1.7411 1.7411 12.3642 12.3642 13.1111 13.1111 13.5863 13.5863 15.6128 15.6128 k = 0.4390 0.5000-0.0000 ( 3618 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5365 -35.5365 -35.2539 -35.2539 -35.2460 -35.2460 -18.5578 -18.5578 -18.4236 -18.4236 -18.3462 -18.3462 -18.0781 -18.0781 -17.9145 -17.9145 -17.8988 -17.8988 -1.4754 -1.4754 -0.7348 -0.7348 -0.2149 -0.2149 0.4137 0.4137 0.4937 0.4937 0.6468 0.6468 0.6831 0.6831 0.7125 0.7125 1.7492 1.7492 12.4273 12.4273 13.1564 13.1564 13.5064 13.5064 15.5607 15.5607 k = 0.4512 0.5000-0.0000 ( 3626 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5366 -35.5366 -35.2540 -35.2540 -35.2461 -35.2461 -18.5572 -18.5572 -18.4224 -18.4224 -18.3460 -18.3460 -18.0781 -18.0781 -17.9145 -17.9145 -17.8996 -17.8996 -1.4817 -1.4817 -0.7422 -0.7422 -0.2063 -0.2063 0.4332 0.4332 0.4952 0.4952 0.6278 0.6278 0.6823 0.6823 0.7019 0.7019 1.7559 1.7559 12.4871 12.4871 13.1953 13.1953 13.4329 13.4329 15.5163 15.5163 k = 0.4634 0.5000-0.0000 ( 3626 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5366 -35.5366 -35.2540 -35.2540 -35.2461 -35.2461 -18.5568 -18.5568 -18.4215 -18.4215 -18.3458 -18.3458 -18.0781 -18.0781 -17.9146 -17.9146 -17.9000 -17.9000 -1.4866 -1.4866 -0.7479 -0.7479 -0.1994 -0.1994 0.4509 0.4509 0.4975 0.4975 0.6090 0.6090 0.6818 0.6818 0.6936 0.6936 1.7610 1.7610 12.5411 12.5411 13.2268 13.2268 13.3682 13.3682 15.4804 15.4804 k = 0.4756 0.5000-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5565 -18.5565 -18.4209 -18.4209 -18.3456 -18.3456 -18.0782 -18.0782 -17.9148 -17.9148 -17.9003 -17.9003 -1.4901 -1.4901 -0.7520 -0.7520 -0.1944 -0.1944 0.4650 0.4650 0.5014 0.5014 0.5916 0.5916 0.6814 0.6814 0.6878 0.6878 1.7647 1.7647 12.5855 12.5855 13.2499 13.2499 13.3161 13.3161 15.4541 15.4541 k = 0.4878 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5563 -18.5563 -18.4204 -18.4204 -18.3455 -18.3455 -18.0782 -18.0782 -17.9150 -17.9150 -17.9003 -17.9003 -1.4922 -1.4922 -0.7544 -0.7544 -0.1913 -0.1913 0.4735 0.4735 0.5072 0.5072 0.5778 0.5778 0.6806 0.6806 0.6847 0.6847 1.7669 1.7669 12.6156 12.6156 13.2639 13.2639 13.2817 13.2817 15.4380 15.4380 k = 0.5000 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5562 -18.5562 -18.4203 -18.4203 -18.3454 -18.3454 -18.0782 -18.0782 -17.9151 -17.9151 -17.9004 -17.9004 -1.4929 -1.4929 -0.7553 -0.7553 -0.1903 -0.1903 0.4761 0.4761 0.5105 0.5105 0.5721 0.5721 0.6801 0.6801 0.6840 0.6840 1.7677 1.7677 12.6264 12.6264 13.2665 13.2665 13.2716 13.2716 15.4326 15.4326 k = 0.5000 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5562 -18.5562 -18.4203 -18.4203 -18.3454 -18.3454 -18.0782 -18.0782 -17.9151 -17.9151 -17.9004 -17.9004 -1.4929 -1.4929 -0.7553 -0.7553 -0.1903 -0.1903 0.4761 0.4761 0.5105 0.5105 0.5721 0.5721 0.6801 0.6801 0.6840 0.6840 1.7677 1.7677 12.6264 12.6264 13.2665 13.2665 13.2716 13.2716 15.4326 15.4326 k = 0.4914 0.4914-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5563 -18.5563 -18.4204 -18.4204 -18.3455 -18.3455 -18.0782 -18.0782 -17.9150 -17.9150 -17.9003 -17.9003 -1.4922 -1.4922 -0.7544 -0.7544 -0.1913 -0.1913 0.4734 0.4734 0.5073 0.5073 0.5778 0.5778 0.6807 0.6807 0.6847 0.6847 1.7669 1.7669 12.6155 12.6155 13.2692 13.2692 13.2764 13.2764 15.4380 15.4380 k = 0.4828 0.4828-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5565 -18.5565 -18.4208 -18.4208 -18.3456 -18.3456 -18.0782 -18.0782 -17.9148 -17.9148 -17.9003 -17.9003 -1.4901 -1.4901 -0.7520 -0.7520 -0.1944 -0.1944 0.4642 0.4642 0.5025 0.5025 0.5913 0.5913 0.6822 0.6822 0.6870 0.6870 1.7647 1.7647 12.5843 12.5843 13.2737 13.2737 13.2936 13.2936 15.4542 15.4542 k = 0.4741 0.4741-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2462 -35.2462 -18.5568 -18.5568 -18.4216 -18.4216 -18.3458 -18.3458 -18.0782 -18.0782 -17.9145 -17.9145 -17.9002 -17.9002 -1.4867 -1.4867 -0.7479 -0.7479 -0.1994 -0.1994 0.4485 0.4485 0.5008 0.5008 0.6080 0.6080 0.6841 0.6841 0.6913 0.6913 1.7610 1.7610 12.5357 12.5357 13.2799 13.2799 13.3201 13.3201 15.4806 15.4806 k = 0.4655 0.4655-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5366 -35.5366 -35.2540 -35.2540 -35.2461 -35.2461 -18.5572 -18.5572 -18.4225 -18.4225 -18.3460 -18.3460 -18.0783 -18.0783 -17.9139 -17.9139 -17.9000 -17.9000 -1.4818 -1.4818 -0.7420 -0.7420 -0.2064 -0.2064 0.4287 0.4287 0.5018 0.5018 0.6258 0.6258 0.6866 0.6866 0.6976 0.6976 1.7560 1.7560 12.4733 12.4733 13.2885 13.2885 13.3526 13.3526 15.5169 15.5169 k = 0.4569 0.4569-0.0000 ( 3624 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5366 -35.5366 -35.2539 -35.2539 -35.2461 -35.2461 -18.5578 -18.5578 -18.4236 -18.4236 -18.3463 -18.3463 -18.0784 -18.0784 -17.9133 -17.9133 -17.8997 -17.8997 -1.4757 -1.4757 -0.7345 -0.7345 -0.2152 -0.2152 0.4066 0.4066 0.5044 0.5044 0.6437 0.6437 0.6897 0.6897 0.7058 0.7058 1.7495 1.7495 12.4000 12.4000 13.2995 13.2995 13.3886 13.3886 15.5622 15.5622 k = 0.4483 0.4483-0.0000 ( 3624 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5365 -35.5365 -35.2538 -35.2538 -35.2461 -35.2461 -18.5585 -18.5585 -18.4250 -18.4250 -18.3466 -18.3466 -18.0787 -18.0787 -17.9124 -17.9124 -17.8994 -17.8994 -1.4684 -1.4684 -0.7252 -0.7252 -0.2257 -0.2257 0.3832 0.3832 0.5081 0.5081 0.6611 0.6611 0.6937 0.6937 0.7157 0.7157 1.7416 1.7416 12.3183 12.3183 13.3128 13.3128 13.4267 13.4267 15.6156 15.6156 k = 0.4397 0.4397-0.0000 ( 3626 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5364 -35.5364 -35.2537 -35.2537 -35.2460 -35.2460 -18.5594 -18.5594 -18.4265 -18.4265 -18.3469 -18.3469 -18.0793 -18.0793 -17.9114 -17.9114 -17.8989 -17.8989 -1.4599 -1.4599 -0.7141 -0.7141 -0.2377 -0.2377 0.3586 0.3586 0.5128 0.5128 0.6772 0.6772 0.6994 0.6994 0.7270 0.7270 1.7325 1.7325 12.2297 12.2297 13.3285 13.3285 13.4658 13.4658 15.6763 15.6763 k = 0.4310 0.4310-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5364 -35.5364 -35.2536 -35.2536 -35.2460 -35.2460 -18.5604 -18.5604 -18.4283 -18.4283 -18.3472 -18.3472 -18.0801 -18.0801 -17.9101 -17.9101 -17.8984 -17.8984 -1.4505 -1.4505 -0.7011 -0.7011 -0.2512 -0.2512 0.3331 0.3331 0.5183 0.5183 0.6901 0.6901 0.7085 0.7085 0.7398 0.7398 1.7222 1.7222 12.1357 12.1357 13.3464 13.3464 13.5056 13.5056 15.7432 15.7432 k = 0.4224 0.4224-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5363 -35.5363 -35.2535 -35.2535 -35.2460 -35.2460 -18.5616 -18.5616 -18.4301 -18.4301 -18.3475 -18.3475 -18.0813 -18.0813 -17.9086 -17.9086 -17.8976 -17.8976 -1.4400 -1.4400 -0.6861 -0.6861 -0.2660 -0.2660 0.3069 0.3069 0.5246 0.5246 0.6988 0.6988 0.7220 0.7220 0.7537 0.7537 1.7108 1.7108 12.0373 12.0373 13.3666 13.3666 13.5457 13.5457 15.8154 15.8154 k = 0.4138 0.4138-0.0000 ( 3630 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5362 -35.5362 -35.2533 -35.2533 -35.2459 -35.2459 -18.5630 -18.5630 -18.4320 -18.4320 -18.3477 -18.3477 -18.0829 -18.0829 -17.9069 -17.9069 -17.8968 -17.8968 -1.4287 -1.4287 -0.6692 -0.6692 -0.2820 -0.2820 0.2799 0.2799 0.5317 0.5317 0.7056 0.7056 0.7376 0.7376 0.7686 0.7686 1.6983 1.6983 11.9352 11.9352 13.3889 13.3889 13.5863 13.5863 15.8920 15.8920 k = 0.4052 0.4052-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5361 -35.5361 -35.2532 -35.2532 -35.2459 -35.2459 -18.5646 -18.5646 -18.4340 -18.4340 -18.3479 -18.3479 -18.0850 -18.0850 -17.9049 -17.9049 -17.8957 -17.8957 -1.4167 -1.4167 -0.6502 -0.6502 -0.2989 -0.2989 0.2522 0.2522 0.5396 0.5396 0.7120 0.7120 0.7540 0.7540 0.7843 0.7843 1.6848 1.6848 11.8302 11.8302 13.4133 13.4133 13.6273 13.6273 15.9720 15.9720 k = 0.3966 0.3966-0.0000 ( 3640 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5360 -35.5360 -35.2531 -35.2531 -35.2459 -35.2459 -18.5664 -18.5664 -18.4360 -18.4360 -18.3480 -18.3480 -18.0876 -18.0876 -17.9027 -17.9027 -17.8945 -17.8945 -1.4042 -1.4042 -0.6291 -0.6291 -0.3168 -0.3168 0.2238 0.2238 0.5482 0.5482 0.7186 0.7186 0.7706 0.7706 0.8005 0.8005 1.6705 1.6705 11.7227 11.7227 13.4398 13.4398 13.6689 13.6689 16.0547 16.0547 k = 0.3879 0.3879-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5359 -35.5359 -35.2528 -35.2528 -35.2458 -35.2458 -18.5683 -18.5683 -18.4379 -18.4379 -18.3481 -18.3481 -18.0906 -18.0906 -17.9003 -17.9003 -17.8930 -17.8930 -1.3911 -1.3911 -0.6057 -0.6057 -0.3355 -0.3355 0.1947 0.1947 0.5576 0.5576 0.7255 0.7255 0.7873 0.7873 0.8172 0.8172 1.6555 1.6555 11.6132 11.6132 13.4683 13.4683 13.7111 13.7111 16.1392 16.1392 k = 0.3793 0.3793-0.0000 ( 3648 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5358 -35.5358 -35.2527 -35.2527 -35.2458 -35.2458 -18.5705 -18.5705 -18.4398 -18.4398 -18.3482 -18.3482 -18.0943 -18.0943 -17.8977 -17.8977 -17.8913 -17.8913 -1.3776 -1.3776 -0.5802 -0.5802 -0.3548 -0.3548 0.1649 0.1649 0.5677 0.5677 0.7328 0.7328 0.8040 0.8040 0.8340 0.8340 1.6397 1.6397 11.5022 11.5022 13.4988 13.4988 13.7540 13.7540 16.2246 16.2246 k = 0.3707 0.3707-0.0000 ( 3640 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5356 -35.5356 -35.2524 -35.2524 -35.2457 -35.2457 -18.5729 -18.5729 -18.4416 -18.4416 -18.3481 -18.3481 -18.0984 -18.0984 -17.8950 -17.8950 -17.8893 -17.8893 -1.3639 -1.3639 -0.5524 -0.5524 -0.3746 -0.3746 0.1345 0.1345 0.5784 0.5784 0.7404 0.7404 0.8208 0.8208 0.8511 0.8511 1.6235 1.6235 11.3900 11.3900 13.5310 13.5310 13.7978 13.7978 16.3104 16.3104 k = 0.3621 0.3621-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5355 -35.5355 -35.2522 -35.2522 -35.2456 -35.2456 -18.5754 -18.5754 -18.4433 -18.4433 -18.3480 -18.3480 -18.1031 -18.1031 -17.8924 -17.8924 -17.8869 -17.8869 -1.3500 -1.3500 -0.5222 -0.5222 -0.3949 -0.3949 0.1034 0.1034 0.5898 0.5898 0.7484 0.7484 0.8375 0.8375 0.8682 0.8682 1.6068 1.6068 11.2769 11.2769 13.5651 13.5651 13.8425 13.8425 16.3957 16.3957 k = 0.3534 0.3534-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5353 -35.5353 -35.2519 -35.2519 -35.2455 -35.2455 -18.5781 -18.5781 -18.4449 -18.4449 -18.3478 -18.3478 -18.1083 -18.1083 -17.8898 -17.8898 -17.8840 -17.8840 -1.3360 -1.3360 -0.4899 -0.4899 -0.4154 -0.4154 0.0718 0.0718 0.6019 0.6019 0.7568 0.7568 0.8542 0.8542 0.8853 0.8853 1.5897 1.5897 11.1631 11.1631 13.6009 13.6009 13.8881 13.8881 16.4797 16.4797 k = 0.3448 0.3448-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5352 -35.5352 -35.2517 -35.2517 -35.2455 -35.2455 -18.5809 -18.5809 -18.4464 -18.4464 -18.3476 -18.3476 -18.1140 -18.1140 -17.8873 -17.8873 -17.8808 -17.8808 -1.3220 -1.3220 -0.4559 -0.4559 -0.4355 -0.4355 0.0395 0.0395 0.6146 0.6146 0.7656 0.7656 0.8707 0.8707 0.9025 0.9025 1.5724 1.5724 11.0490 11.0490 13.6384 13.6384 13.9346 13.9346 16.5616 16.5616 k = 0.3362 0.3362-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5350 -35.5350 -35.2514 -35.2514 -35.2454 -35.2454 -18.5839 -18.5839 -18.4477 -18.4477 -18.3473 -18.3473 -18.1201 -18.1201 -17.8849 -17.8849 -17.8772 -17.8772 -1.3081 -1.3081 -0.4583 -0.4583 -0.4172 -0.4172 0.0067 0.0067 0.6279 0.6279 0.7746 0.7746 0.8870 0.8870 0.9197 0.9197 1.5550 1.5550 10.9347 10.9347 13.6775 13.6775 13.9822 13.9822 16.6405 16.6405 k = 0.3276 0.3276-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5348 -35.5348 -35.2511 -35.2511 -35.2453 -35.2453 -18.5871 -18.5871 -18.4490 -18.4490 -18.3470 -18.3470 -18.1267 -18.1267 -17.8825 -17.8825 -17.8735 -17.8735 -1.2943 -1.2943 -0.4793 -0.4793 -0.3783 -0.3783 -0.0266 -0.0266 0.6418 0.6418 0.7840 0.7840 0.9030 0.9030 0.9368 0.9368 1.5375 1.5375 10.8204 10.8204 13.7181 13.7181 14.0307 14.0307 16.7153 16.7153 k = 0.3190 0.3190-0.0000 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5346 -35.5346 -35.2509 -35.2509 -35.2452 -35.2452 -18.5903 -18.5903 -18.4501 -18.4501 -18.3465 -18.3465 -18.1335 -18.1335 -17.8801 -17.8801 -17.8696 -17.8696 -1.2808 -1.2808 -0.5005 -0.5005 -0.3370 -0.3370 -0.0604 -0.0604 0.6562 0.6562 0.7937 0.7937 0.9188 0.9188 0.9538 0.9538 1.5200 1.5200 10.7063 10.7063 13.7601 13.7601 14.0802 14.0802 16.7847 16.7847 k = 0.3103 0.3103-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5345 -35.5345 -35.2506 -35.2506 -35.2451 -35.2451 -18.5935 -18.5935 -18.4512 -18.4512 -18.3460 -18.3460 -18.1408 -18.1408 -17.8776 -17.8776 -17.8656 -17.8656 -1.2674 -1.2674 -0.5218 -0.5218 -0.2937 -0.2937 -0.0945 -0.0945 0.6711 0.6711 0.8037 0.8037 0.9343 0.9343 0.9707 0.9707 1.5027 1.5027 10.5927 10.5927 13.8036 13.8036 14.1307 14.1307 16.8473 16.8473 k = 0.3017 0.3017-0.0000 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5343 -35.5343 -35.2504 -35.2504 -35.2451 -35.2451 -18.5968 -18.5968 -18.4522 -18.4522 -18.3455 -18.3455 -18.1483 -18.1483 -17.8751 -17.8751 -17.8616 -17.8616 -1.2542 -1.2542 -0.5430 -0.5430 -0.2485 -0.2485 -0.1289 -0.1289 0.6865 0.6865 0.8138 0.8138 0.9494 0.9494 0.9875 0.9875 1.4857 1.4857 10.4795 10.4795 13.8485 13.8485 14.1819 14.1819 16.9011 16.9011 k = 0.2931 0.2931-0.0000 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5341 -35.5341 -35.2501 -35.2501 -35.2450 -35.2450 -18.6002 -18.6002 -18.4531 -18.4531 -18.3450 -18.3450 -18.1560 -18.1560 -17.8724 -17.8724 -17.8577 -17.8577 -1.2413 -1.2413 -0.5642 -0.5642 -0.2028 -0.2028 -0.1622 -0.1622 0.7024 0.7024 0.8242 0.8242 0.9641 0.9641 1.0041 1.0041 1.4689 1.4689 10.3671 10.3671 13.8946 13.8946 14.2340 14.2340 16.9436 16.9436 k = 0.2845 0.2845-0.0000 ( 3640 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5340 -35.5340 -35.2498 -35.2498 -35.2449 -35.2449 -18.6035 -18.6035 -18.4540 -18.4540 -18.3443 -18.3443 -18.1639 -18.1639 -17.8698 -17.8698 -17.8537 -17.8537 -1.2286 -1.2286 -0.5851 -0.5851 -0.2018 -0.2018 -0.1494 -0.1494 0.7187 0.7187 0.8348 0.8348 0.9783 0.9783 1.0206 1.0206 1.4525 1.4525 10.2556 10.2556 13.9420 13.9420 14.2869 14.2869 16.9722 16.9722 k = 0.2759 0.2759-0.0000 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5338 -35.5338 -35.2495 -35.2495 -35.2448 -35.2448 -18.6068 -18.6068 -18.4548 -18.4548 -18.3437 -18.3437 -18.1719 -18.1719 -17.8670 -17.8670 -17.8499 -17.8499 -1.2161 -1.2161 -0.6059 -0.6059 -0.2360 -0.2360 -0.0998 -0.0998 0.7354 0.7354 0.8456 0.8456 0.9922 0.9922 1.0368 1.0368 1.4366 1.4366 10.1451 10.1451 13.9905 13.9905 14.3404 14.3404 16.9847 16.9847 k = 0.2672 0.2672-0.0000 ( 3630 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5335 -35.5335 -35.2491 -35.2491 -35.2447 -35.2447 -18.6099 -18.6099 -18.4556 -18.4556 -18.3429 -18.3429 -18.1800 -18.1800 -17.8642 -17.8642 -17.8461 -17.8461 -1.2039 -1.2039 -0.6264 -0.6264 -0.2712 -0.2712 -0.0479 -0.0479 0.7524 0.7524 0.8564 0.8564 1.0055 1.0055 1.0528 1.0528 1.4213 1.4213 10.0357 10.0357 14.0403 14.0403 14.3946 14.3946 16.9797 16.9797 k = 0.2586 0.2586-0.0000 ( 3630 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5333 -35.5333 -35.2488 -35.2488 -35.2446 -35.2446 -18.6131 -18.6131 -18.4565 -18.4565 -18.3422 -18.3422 -18.1882 -18.1882 -17.8614 -17.8614 -17.8424 -17.8424 -1.1920 -1.1920 -0.6466 -0.6466 -0.3066 -0.3066 0.0055 0.0055 0.7697 0.7697 0.8674 0.8674 1.0183 1.0183 1.0684 1.0684 1.4066 1.4066 9.9276 9.9276 14.0911 14.0911 14.4493 14.4493 16.9579 16.9579 k = 0.2500 0.2500-0.0000 ( 3623 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5331 -35.5331 -35.2484 -35.2484 -35.2445 -35.2445 -18.6161 -18.6161 -18.4573 -18.4573 -18.3414 -18.3414 -18.1963 -18.1963 -17.8585 -17.8585 -17.8389 -17.8389 -1.1803 -1.1803 -0.6665 -0.6665 -0.3420 -0.3420 0.0601 0.0601 0.7873 0.7873 0.8784 0.8784 1.0305 1.0305 1.0838 1.0838 1.3925 1.3925 9.8209 9.8209 14.1430 14.1430 14.5044 14.5044 16.9218 16.9218 k = 0.2414 0.2414-0.0000 ( 3639 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5330 -35.5330 -35.2482 -35.2482 -35.2445 -35.2445 -18.6191 -18.6191 -18.4583 -18.4583 -18.3406 -18.3406 -18.2045 -18.2045 -17.8556 -17.8556 -17.8355 -17.8355 -1.1689 -1.1689 -0.6860 -0.6860 -0.3774 -0.3774 0.1156 0.1156 0.8051 0.8051 0.8894 0.8894 1.0422 1.0422 1.0988 1.0988 1.3792 1.3792 9.7157 9.7157 14.1958 14.1958 14.5598 14.5598 16.8747 16.8747 k = 0.2328 0.2328-0.0000 ( 3641 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5328 -35.5328 -35.2479 -35.2479 -35.2444 -35.2444 -18.6219 -18.6219 -18.4593 -18.4593 -18.3398 -18.3398 -18.2125 -18.2125 -17.8527 -17.8527 -17.8323 -17.8323 -1.1577 -1.1577 -0.7051 -0.7051 -0.4125 -0.4125 0.1719 0.1719 0.8230 0.8230 0.9005 0.9005 1.0531 1.0531 1.1134 1.1134 1.3667 1.3667 9.6122 9.6122 14.2497 14.2497 14.6154 14.6154 16.8200 16.8200 k = 0.2241 0.2241-0.0000 ( 3651 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5327 -35.5327 -35.2477 -35.2477 -35.2443 -35.2443 -18.6247 -18.6247 -18.4603 -18.4603 -18.3390 -18.3390 -18.2205 -18.2205 -17.8498 -17.8498 -17.8293 -17.8293 -1.1467 -1.1467 -0.7238 -0.7238 -0.4473 -0.4473 0.2288 0.2288 0.8411 0.8411 0.9115 0.9115 1.0633 1.0633 1.1276 1.1276 1.3552 1.3552 9.5106 9.5106 14.3044 14.3044 14.6712 14.6712 16.7603 16.7603 k = 0.2155 0.2155-0.0000 ( 3647 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5325 -35.5325 -35.2474 -35.2474 -35.2442 -35.2442 -18.6273 -18.6273 -18.4614 -18.4614 -18.3381 -18.3381 -18.2283 -18.2283 -17.8468 -17.8468 -17.8264 -17.8264 -1.1360 -1.1360 -0.7419 -0.7419 -0.4817 -0.4817 0.2860 0.2860 0.8593 0.8593 0.9225 0.9225 1.0728 1.0728 1.1414 1.1414 1.3447 1.3447 9.4108 9.4108 14.3601 14.3601 14.7270 14.7270 16.6976 16.6976 k = 0.2069 0.2069-0.0000 ( 3643 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5323 -35.5323 -35.2470 -35.2470 -35.2441 -35.2441 -18.6297 -18.6297 -18.4627 -18.4627 -18.3372 -18.3372 -18.2359 -18.2359 -17.8439 -17.8439 -17.8237 -17.8237 -1.1255 -1.1255 -0.7596 -0.7596 -0.5156 -0.5156 0.3435 0.3435 0.8776 0.8776 0.9334 0.9334 1.0814 1.0814 1.1548 1.1548 1.3352 1.3352 9.3132 9.3132 14.4165 14.4165 14.7827 14.7827 16.6335 16.6335 k = 0.1983 0.1983-0.0000 ( 3643 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5321 -35.5321 -35.2467 -35.2467 -35.2441 -35.2441 -18.6320 -18.6320 -18.4640 -18.4640 -18.3363 -18.3363 -18.2432 -18.2432 -17.8410 -17.8410 -17.8211 -17.8211 -1.1153 -1.1153 -0.7768 -0.7768 -0.5490 -0.5490 0.4007 0.4007 0.8958 0.8958 0.9442 0.9442 1.0890 1.0890 1.1676 1.1676 1.3270 1.3270 9.2177 9.2177 14.4737 14.4737 14.8381 14.8381 16.5689 16.5689 k = 0.1897 0.1897-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5320 -35.5320 -35.2465 -35.2465 -35.2441 -35.2441 -18.6341 -18.6341 -18.4655 -18.4655 -18.3354 -18.3354 -18.2504 -18.2504 -17.8381 -17.8381 -17.8188 -17.8188 -1.1054 -1.1054 -0.7934 -0.7934 -0.5817 -0.5817 0.4577 0.4577 0.9140 0.9140 0.9548 0.9548 1.0956 1.0956 1.1799 1.1799 1.3200 1.3200 9.1246 9.1246 14.5315 14.5315 14.8931 14.8931 16.5046 16.5046 k = 0.1810 0.1810-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5318 -35.5318 -35.2463 -35.2463 -35.2440 -35.2440 -18.6361 -18.6361 -18.4671 -18.4671 -18.3345 -18.3345 -18.2572 -18.2572 -17.8352 -17.8352 -17.8166 -17.8166 -1.0956 -1.0956 -0.8094 -0.8094 -0.6136 -0.6136 0.5140 0.5140 0.9322 0.9322 0.9653 0.9653 1.1011 1.1011 1.1918 1.1918 1.3143 1.3143 9.0340 9.0340 14.5900 14.5900 14.9476 14.9476 16.4414 16.4414 k = 0.1724 0.1724-0.0000 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5317 -35.5317 -35.2460 -35.2460 -35.2439 -35.2439 -18.6379 -18.6379 -18.4688 -18.4688 -18.3336 -18.3336 -18.2637 -18.2637 -17.8324 -17.8324 -17.8146 -17.8146 -1.0862 -1.0862 -0.8248 -0.8248 -0.6447 -0.6447 0.5695 0.5695 0.9503 0.9503 0.9758 0.9758 1.1056 1.1056 1.2030 1.2030 1.3100 1.3100 8.9460 8.9460 14.6491 14.6491 15.0014 15.0014 16.3796 16.3796 k = 0.1638 0.1638-0.0000 ( 3663 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5315 -35.5315 -35.2457 -35.2457 -35.2438 -35.2438 -18.6396 -18.6396 -18.4706 -18.4706 -18.3327 -18.3327 -18.2699 -18.2699 -17.8297 -17.8297 -17.8128 -17.8128 -1.0771 -1.0771 -0.8396 -0.8396 -0.6748 -0.6748 0.6238 0.6238 0.9679 0.9679 0.9864 0.9864 1.1089 1.1089 1.2137 1.2137 1.3071 1.3071 8.8609 8.8609 14.7085 14.7085 15.0544 15.0544 16.3196 16.3196 k = 0.1552 0.1552-0.0000 ( 3663 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5314 -35.5314 -35.2455 -35.2455 -35.2438 -35.2438 -18.6411 -18.6411 -18.4725 -18.4725 -18.3318 -18.3318 -18.2758 -18.2758 -17.8270 -17.8270 -17.8111 -17.8111 -1.0683 -1.0683 -0.8537 -0.8537 -0.7039 -0.7039 0.6765 0.6765 0.9845 0.9845 0.9979 0.9979 1.1112 1.1112 1.2238 1.2238 1.3055 1.3055 8.7787 8.7787 14.7684 14.7684 15.1063 15.1063 16.2617 16.2617 k = 0.1466 0.1466-0.0000 ( 3663 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5312 -35.5312 -35.2452 -35.2452 -35.2437 -35.2437 -18.6425 -18.6425 -18.4745 -18.4745 -18.3310 -18.3310 -18.2813 -18.2813 -17.8244 -17.8244 -17.8096 -17.8096 -1.0598 -1.0598 -0.8672 -0.8672 -0.7319 -0.7319 0.7273 0.7273 0.9985 0.9985 1.0119 1.0119 1.1125 1.1125 1.2333 1.2333 1.3052 1.3052 8.6996 8.6996 14.8284 14.8284 15.1570 15.1570 16.2062 16.2062 k = 0.1379 0.1379-0.0000 ( 3667 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5311 -35.5311 -35.2450 -35.2450 -35.2436 -35.2436 -18.6438 -18.6438 -18.4766 -18.4766 -18.3302 -18.3302 -18.2864 -18.2864 -17.8219 -17.8219 -17.8082 -17.8082 -1.0517 -1.0517 -0.8800 -0.8800 -0.7587 -0.7587 0.7758 0.7758 1.0093 1.0093 1.0288 1.0288 1.1130 1.1130 1.2423 1.2423 1.3059 1.3059 8.6238 8.6238 14.8885 14.8885 15.2062 15.2062 16.1533 16.1533 k = 0.1293 0.1293-0.0000 ( 3663 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5309 -35.5309 -35.2448 -35.2448 -35.2435 -35.2435 -18.6449 -18.6449 -18.4787 -18.4787 -18.3293 -18.3293 -18.2911 -18.2911 -17.8195 -17.8195 -17.8070 -17.8070 -1.0439 -1.0439 -0.8922 -0.8922 -0.7843 -0.7843 0.8214 0.8214 1.0186 1.0186 1.0474 1.0474 1.1129 1.1129 1.2507 1.2507 1.3076 1.3076 8.5514 8.5514 14.9484 14.9484 15.2538 15.2538 16.1034 16.1034 k = 0.1207 0.1207-0.0000 ( 3673 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5308 -35.5308 -35.2446 -35.2446 -35.2436 -35.2436 -18.6458 -18.6458 -18.4810 -18.4810 -18.3286 -18.3286 -18.2955 -18.2955 -17.8172 -17.8172 -17.8059 -17.8059 -1.0365 -1.0365 -0.9037 -0.9037 -0.8085 -0.8085 0.8637 0.8637 1.0270 1.0270 1.0669 1.0669 1.1124 1.1124 1.2585 1.2585 1.3101 1.3101 8.4826 8.4826 15.0081 15.0081 15.2993 15.2993 16.0565 16.0565 k = 0.1121 0.1121-0.0000 ( 3673 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5307 -35.5307 -35.2444 -35.2444 -35.2435 -35.2435 -18.6467 -18.6467 -18.4832 -18.4832 -18.3279 -18.3279 -18.2996 -18.2996 -17.8150 -17.8150 -17.8049 -17.8049 -1.0296 -1.0296 -0.9144 -0.9144 -0.8314 -0.8314 0.9020 0.9020 1.0349 1.0349 1.0866 1.0866 1.1123 1.1123 1.2659 1.2659 1.3131 1.3131 8.4176 8.4176 15.0671 15.0671 15.3425 15.3425 16.0130 16.0130 k = 0.1034 0.1034-0.0000 ( 3673 PWs) bands (ev): -68.5658 -68.5658 -46.4740 -46.4740 -35.5306 -35.5306 -35.2442 -35.2442 -35.2434 -35.2434 -18.6474 -18.6474 -18.4854 -18.4854 -18.3272 -18.3272 -18.3032 -18.3032 -17.8129 -17.8129 -17.8041 -17.8041 -1.0230 -1.0230 -0.9243 -0.9243 -0.8528 -0.8528 0.9360 0.9360 1.0421 1.0421 1.1016 1.1016 1.1180 1.1180 1.2728 1.2728 1.3165 1.3165 8.3566 8.3566 15.1253 15.1253 15.3831 15.3831 15.9731 15.9731 k = 0.0948 0.0948-0.0000 ( 3669 PWs) bands (ev): -68.5658 -68.5658 -46.4740 -46.4740 -35.5304 -35.5304 -35.2440 -35.2440 -35.2434 -35.2434 -18.6480 -18.6480 -18.4876 -18.4876 -18.3265 -18.3265 -18.3065 -18.3065 -17.8109 -17.8109 -17.8034 -17.8034 -1.0169 -1.0169 -0.9336 -0.9336 -0.8726 -0.8726 0.9653 0.9653 1.0488 1.0488 1.1042 1.1042 1.1370 1.1370 1.2793 1.2793 1.3202 1.3202 8.2997 8.2997 15.1822 15.1822 15.4205 15.4205 15.9372 15.9372 k = 0.0862 0.0862-0.0000 ( 3683 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5304 -35.5304 -35.2439 -35.2439 -35.2434 -35.2434 -18.6486 -18.6486 -18.4897 -18.4897 -18.3259 -18.3259 -18.3095 -18.3095 -17.8091 -17.8091 -17.8027 -17.8027 -1.0113 -1.0113 -0.9421 -0.9421 -0.8910 -0.8910 0.9901 0.9901 1.0549 1.0549 1.1034 1.1034 1.1599 1.1599 1.2856 1.2856 1.3238 1.3238 8.2470 8.2470 15.2375 15.2375 15.4543 15.4543 15.9056 15.9056 k = 0.0776 0.0776-0.0000 ( 3693 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5304 -35.5304 -35.2438 -35.2438 -35.2434 -35.2434 -18.6490 -18.6490 -18.4918 -18.4918 -18.3254 -18.3254 -18.3122 -18.3122 -17.8075 -17.8075 -17.8022 -17.8022 -1.0062 -1.0062 -0.9498 -0.9498 -0.9076 -0.9076 1.0106 1.0106 1.0604 1.0604 1.1023 1.1023 1.1833 1.1833 1.2917 1.2917 1.3275 1.3275 8.1988 8.1988 15.2907 15.2907 15.4841 15.4841 15.8786 15.8786 k = 0.0690 0.0690-0.0000 ( 3693 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5303 -35.5303 -35.2437 -35.2437 -35.2433 -35.2433 -18.6494 -18.6494 -18.4937 -18.4937 -18.3249 -18.3249 -18.3145 -18.3145 -17.8060 -17.8060 -17.8017 -17.8017 -1.0017 -1.0017 -0.9568 -0.9568 -0.9224 -0.9224 1.0274 1.0274 1.0651 1.0651 1.1014 1.1014 1.2056 1.2056 1.2980 1.2980 1.3310 1.3310 8.1552 8.1552 15.3413 15.3413 15.5092 15.5092 15.8566 15.8566 k = 0.0603 0.0603-0.0000 ( 3693 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2436 -35.2436 -35.2433 -35.2433 -18.6497 -18.6497 -18.4955 -18.4955 -18.3244 -18.3244 -18.3165 -18.3165 -17.8047 -17.8047 -17.8013 -17.8013 -0.9977 -0.9977 -0.9631 -0.9631 -0.9355 -0.9355 1.0411 1.0411 1.0690 1.0690 1.1010 1.1010 1.2260 1.2260 1.3045 1.3045 1.3342 1.3342 8.1163 8.1163 15.3885 15.3885 15.5293 15.5293 15.8399 15.8399 k = 0.0517 0.0517-0.0000 ( 3705 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2435 -35.2435 -35.2433 -35.2433 -18.6499 -18.6499 -18.4971 -18.4971 -18.3241 -18.3241 -18.3183 -18.3183 -17.8035 -17.8035 -17.8010 -17.8010 -0.9944 -0.9944 -0.9688 -0.9688 -0.9466 -0.9466 1.0520 1.0520 1.0721 1.0721 1.1011 1.1011 1.2433 1.2433 1.3116 1.3116 1.3371 1.3371 8.0823 8.0823 15.4317 15.4317 15.5442 15.5442 15.8283 15.8283 k = 0.0431 0.0431-0.0000 ( 3715 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2435 -35.2435 -35.2434 -35.2434 -18.6501 -18.6501 -18.4985 -18.4985 -18.3238 -18.3238 -18.3198 -18.3198 -17.8025 -17.8025 -17.8008 -17.8008 -0.9918 -0.9918 -0.9738 -0.9738 -0.9556 -0.9556 1.0604 1.0604 1.0743 1.0743 1.1018 1.1018 1.2571 1.2571 1.3192 1.3192 1.3396 1.3396 8.0533 8.0533 15.4702 15.4702 15.5544 15.5544 15.8213 15.8213 k = 0.0345 0.0345-0.0000 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2434 -35.2434 -35.2433 -35.2433 -18.6503 -18.6503 -18.4997 -18.4997 -18.3235 -18.3235 -18.3210 -18.3210 -17.8017 -17.8017 -17.8005 -17.8005 -0.9899 -0.9899 -0.9783 -0.9783 -0.9623 -0.9623 1.0669 1.0669 1.0757 1.0757 1.1030 1.1030 1.2673 1.2673 1.3271 1.3271 1.3417 1.3417 8.0294 8.0294 15.5031 15.5031 15.5604 15.5604 15.8182 15.8182 k = 0.0259 0.0259-0.0000 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2433 -35.2433 -18.6504 -18.6504 -18.5006 -18.5006 -18.3232 -18.3232 -18.3218 -18.3218 -17.8010 -17.8010 -17.8004 -17.8004 -0.9887 -0.9887 -0.9822 -0.9822 -0.9668 -0.9668 1.0716 1.0716 1.0765 1.0765 1.1044 1.1044 1.2743 1.2743 1.3345 1.3345 1.3434 1.3434 8.0107 8.0107 15.5298 15.5298 15.5636 15.5636 15.8175 15.8175 k = 0.0172 0.0172-0.0000 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5301 -35.5301 -35.2433 -35.2433 -35.2433 -35.2433 -18.6504 -18.6504 -18.5013 -18.5013 -18.3231 -18.3231 -18.3225 -18.3225 -17.8006 -17.8006 -17.8003 -17.8003 -0.9882 -0.9882 -0.9853 -0.9853 -0.9694 -0.9694 1.0747 1.0747 1.0769 1.0769 1.1057 1.1057 1.2788 1.2788 1.3404 1.3404 1.3446 1.3446 7.9973 7.9973 15.5494 15.5494 15.5649 15.5649 15.8180 15.8180 k = 0.0086 0.0086-0.0000 ( 3723 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5301 -35.5301 -35.2433 -35.2433 -35.2433 -35.2433 -18.6505 -18.6505 -18.5017 -18.5017 -18.3230 -18.3230 -18.3229 -18.3229 -17.8003 -17.8003 -17.8002 -17.8002 -0.9880 -0.9880 -0.9873 -0.9873 -0.9706 -0.9706 1.0765 1.0765 1.0771 1.0771 1.1066 1.1066 1.2812 1.2812 1.3443 1.3443 1.3453 1.3453 7.9893 7.9893 15.5614 15.5614 15.5654 15.5654 15.8187 15.8187 k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6505 -18.6505 -18.5019 -18.5019 -18.3231 -18.3231 -18.3231 -18.3231 -17.8002 -17.8002 -17.8002 -17.8002 -0.9880 -0.9880 -0.9880 -0.9880 -0.9710 -0.9710 1.0771 1.0771 1.0771 1.0771 1.1069 1.1069 1.2818 1.2818 1.3454 1.3454 1.3454 1.3454 7.9866 7.9866 15.5654 15.5654 15.5654 15.5654 15.8190 15.8190 k = 0.0000 0.0000 0.0000 ( 3743 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6505 -18.6505 -18.5019 -18.5019 -18.3231 -18.3231 -18.3231 -18.3231 -17.8002 -17.8002 -17.8002 -17.8002 -0.9880 -0.9880 -0.9880 -0.9880 -0.9710 -0.9710 1.0771 1.0771 1.0771 1.0771 1.1069 1.1069 1.2818 1.2818 1.3454 1.3454 1.3454 1.3454 7.9866 7.9866 15.5654 15.5654 15.5654 15.5654 15.8190 15.8190 k = 0.0070 0.0070 0.0070 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5301 -35.5301 -35.2433 -35.2433 -35.2433 -35.2433 -18.6505 -18.6505 -18.5017 -18.5017 -18.3230 -18.3230 -18.3228 -18.3228 -17.8003 -17.8003 -17.8003 -17.8003 -0.9881 -0.9881 -0.9873 -0.9873 -0.9706 -0.9706 1.0765 1.0765 1.0771 1.0771 1.1066 1.1066 1.2812 1.2812 1.3443 1.3443 1.3454 1.3454 7.9893 7.9893 15.5634 15.5634 15.5634 15.5634 15.8187 15.8187 k = 0.0141 0.0141 0.0141 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5301 -35.5301 -35.2433 -35.2433 -35.2433 -35.2433 -18.6504 -18.6504 -18.5013 -18.5013 -18.3231 -18.3231 -18.3224 -18.3224 -17.8004 -17.8004 -17.8004 -17.8004 -0.9885 -0.9885 -0.9850 -0.9850 -0.9693 -0.9693 1.0746 1.0746 1.0770 1.0770 1.1057 1.1057 1.2787 1.2787 1.3404 1.3404 1.3447 1.3447 7.9974 7.9974 15.5572 15.5572 15.5573 15.5573 15.8177 15.8177 k = 0.0211 0.0211 0.0211 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4742 -46.4742 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6504 -18.6504 -18.5006 -18.5006 -18.3233 -18.3233 -18.3218 -18.3218 -17.8007 -17.8007 -17.8007 -17.8007 -0.9898 -0.9898 -0.9813 -0.9813 -0.9666 -0.9666 1.0714 1.0714 1.0765 1.0765 1.1046 1.1046 1.2742 1.2742 1.3344 1.3344 1.3436 1.3436 8.0108 8.0108 15.5471 15.5471 15.5472 15.5472 15.8159 15.8159 k = 0.0282 0.0282 0.0282 ( 3719 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6503 -18.6503 -18.4997 -18.4997 -18.3236 -18.3236 -18.3208 -18.3208 -17.8012 -17.8012 -17.8011 -17.8011 -0.9921 -0.9921 -0.9761 -0.9761 -0.9623 -0.9623 1.0669 1.0669 1.0750 1.0750 1.1037 1.1037 1.2669 1.2669 1.3270 1.3270 1.3422 1.3422 8.0295 8.0295 15.5333 15.5333 15.5335 15.5335 15.8134 15.8134 k = 0.0352 0.0352 0.0352 ( 3713 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2434 -35.2434 -35.2434 -35.2434 -18.6501 -18.6501 -18.4985 -18.4985 -18.3240 -18.3240 -18.3196 -18.3196 -17.8017 -17.8017 -17.8015 -17.8015 -0.9956 -0.9956 -0.9694 -0.9694 -0.9561 -0.9561 1.0611 1.0611 1.0719 1.0719 1.1036 1.1036 1.2561 1.2561 1.3194 1.3194 1.3404 1.3404 8.0533 8.0533 15.5160 15.5160 15.5163 15.5163 15.8099 15.8099 k = 0.0423 0.0423 0.0423 ( 3707 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2435 -35.2435 -35.2434 -35.2434 -18.6499 -18.6499 -18.4971 -18.4971 -18.3244 -18.3244 -18.3180 -18.3180 -17.8024 -17.8024 -17.8021 -17.8021 -1.0002 -1.0002 -0.9612 -0.9612 -0.9483 -0.9483 1.0538 1.0538 1.0667 1.0667 1.1047 1.1047 1.2409 1.2409 1.3124 1.3124 1.3384 1.3384 8.0824 8.0824 15.4956 15.4956 15.4960 15.4960 15.8053 15.8053 k = 0.0493 0.0493 0.0493 ( 3695 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5302 -35.5302 -35.2435 -35.2435 -35.2434 -35.2434 -18.6496 -18.6496 -18.4955 -18.4955 -18.3248 -18.3248 -18.3161 -18.3161 -17.8032 -17.8032 -17.8028 -17.8028 -1.0059 -1.0059 -0.9516 -0.9516 -0.9389 -0.9389 1.0451 1.0451 1.0593 1.0593 1.1072 1.1072 1.2211 1.2211 1.3066 1.3066 1.3363 1.3363 8.1164 8.1164 15.4724 15.4724 15.4729 15.4729 15.7996 15.7996 k = 0.0563 0.0563 0.0563 ( 3695 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5303 -35.5303 -35.2436 -35.2436 -35.2435 -35.2435 -18.6492 -18.6492 -18.4938 -18.4938 -18.3254 -18.3254 -18.3140 -18.3140 -17.8041 -17.8041 -17.8036 -17.8036 -1.0125 -1.0125 -0.9406 -0.9406 -0.9279 -0.9279 1.0349 1.0349 1.0497 1.0497 1.1108 1.1108 1.1969 1.1969 1.3018 1.3018 1.3341 1.3341 8.1553 8.1553 15.4468 15.4468 15.4474 15.4474 15.7923 15.7923 k = 0.0634 0.0634 0.0634 ( 3695 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5304 -35.5304 -35.2437 -35.2437 -35.2435 -35.2435 -18.6487 -18.6487 -18.4920 -18.4920 -18.3261 -18.3261 -18.3116 -18.3116 -17.8051 -17.8051 -17.8045 -17.8045 -1.0201 -1.0201 -0.9282 -0.9282 -0.9155 -0.9155 1.0232 1.0232 1.0382 1.0382 1.1153 1.1153 1.1689 1.1689 1.2980 1.2980 1.3319 1.3319 8.1989 8.1989 15.4191 15.4191 15.4198 15.4198 15.7834 15.7834 k = 0.0704 0.0704 0.0704 ( 3683 PWs) bands (ev): -68.5658 -68.5658 -46.4741 -46.4741 -35.5304 -35.5304 -35.2437 -35.2437 -35.2436 -35.2436 -18.6481 -18.6481 -18.4900 -18.4900 -18.3267 -18.3267 -18.3088 -18.3088 -17.8063 -17.8063 -17.8055 -17.8055 -1.0285 -1.0285 -0.9144 -0.9144 -0.9017 -0.9017 1.0100 1.0100 1.0249 1.0249 1.1205 1.1205 1.1374 1.1374 1.2950 1.2950 1.3298 1.3298 8.2471 8.2471 15.3898 15.3898 15.3906 15.3906 15.7727 15.7727 k = 0.0775 0.0775 0.0775 ( 3683 PWs) bands (ev): -68.5658 -68.5658 -46.4740 -46.4740 -35.5305 -35.5305 -35.2438 -35.2438 -35.2437 -35.2437 -18.6474 -18.6474 -18.4880 -18.4880 -18.3275 -18.3275 -18.3058 -18.3058 -17.8076 -17.8076 -17.8067 -17.8067 -1.0379 -1.0379 -0.8993 -0.8993 -0.8865 -0.8865 0.9952 0.9952 1.0097 1.0097 1.1024 1.1024 1.1269 1.1269 1.2925 1.2925 1.3279 1.3279 8.2997 8.2997 15.3591 15.3591 15.3600 15.3600 15.7600 15.7600 k = 0.0845 0.0845 0.0845 ( 3674 PWs) bands (ev): -68.5658 -68.5658 -46.4740 -46.4740 -35.5306 -35.5306 -35.2439 -35.2439 -35.2437 -35.2437 -18.6466 -18.6466 -18.4859 -18.4859 -18.3283 -18.3283 -18.3023 -18.3023 -17.8089 -17.8089 -17.8079 -17.8079 -1.0481 -1.0481 -0.8828 -0.8828 -0.8699 -0.8699 0.9788 0.9788 0.9927 0.9927 1.0651 1.0651 1.1336 1.1336 1.2906 1.2906 1.3261 1.3261 8.3566 8.3566 15.3274 15.3274 15.3284 15.3284 15.7450 15.7450 k = 0.0915 0.0915 0.0915 ( 3668 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5307 -35.5307 -35.2440 -35.2440 -35.2438 -35.2438 -18.6456 -18.6456 -18.4838 -18.4838 -18.3291 -18.3291 -18.2986 -18.2986 -17.8105 -17.8105 -17.8093 -17.8093 -1.0591 -1.0591 -0.8651 -0.8651 -0.8520 -0.8520 0.9609 0.9609 0.9738 0.9738 1.0253 1.0253 1.1410 1.1410 1.2892 1.2892 1.3247 1.3247 8.4176 8.4176 15.2950 15.2950 15.2961 15.2961 15.7277 15.7277 k = 0.0986 0.0986 0.0986 ( 3665 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5308 -35.5308 -35.2441 -35.2441 -35.2440 -35.2440 -18.6444 -18.6444 -18.4817 -18.4817 -18.3300 -18.3300 -18.2945 -18.2945 -17.8121 -17.8121 -17.8108 -17.8108 -1.0710 -1.0710 -0.8461 -0.8461 -0.8329 -0.8329 0.9415 0.9415 0.9528 0.9528 0.9837 0.9837 1.1490 1.1490 1.2882 1.2882 1.3235 1.3235 8.4824 8.4824 15.2621 15.2621 15.2633 15.2633 15.7077 15.7077 k = 0.1056 0.1056 0.1056 ( 3665 PWs) bands (ev): -68.5657 -68.5657 -46.4740 -46.4740 -35.5309 -35.5309 -35.2443 -35.2443 -35.2441 -35.2441 -18.6431 -18.6431 -18.4796 -18.4796 -18.3309 -18.3309 -18.2902 -18.2902 -17.8139 -17.8139 -17.8123 -17.8123 -1.0837 -1.0837 -0.8260 -0.8260 -0.8125 -0.8125 0.9207 0.9207 0.9273 0.9273 0.9432 0.9432 1.1576 1.1576 1.2877 1.2877 1.3227 1.3227 8.5510 8.5510 15.2290 15.2290 15.2303 15.2303 15.6851 15.6851 k = 0.1127 0.1127 0.1127 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5311 -35.5311 -35.2444 -35.2444 -35.2443 -35.2443 -18.6416 -18.6416 -18.4775 -18.4775 -18.3318 -18.3318 -18.2854 -18.2854 -17.8158 -17.8158 -17.8140 -17.8140 -1.0971 -1.0971 -0.8048 -0.8048 -0.7910 -0.7910 0.8882 0.8882 0.8985 0.8985 0.9130 0.9130 1.1667 1.1667 1.2876 1.2876 1.3222 1.3222 8.6232 8.6232 15.1958 15.1958 15.1972 15.1972 15.6596 15.6596 k = 0.1197 0.1197 0.1197 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5312 -35.5312 -35.2445 -35.2445 -35.2444 -35.2444 -18.6400 -18.6400 -18.4754 -18.4754 -18.3328 -18.3328 -18.2804 -18.2804 -17.8178 -17.8178 -17.8159 -17.8159 -1.1114 -1.1114 -0.7824 -0.7824 -0.7684 -0.7684 0.8417 0.8417 0.8750 0.8750 0.8873 0.8873 1.1763 1.1763 1.2879 1.2879 1.3221 1.3221 8.6987 8.6987 15.1629 15.1629 15.1643 15.1643 15.6312 15.6312 k = 0.1268 0.1268 0.1268 ( 3653 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5313 -35.5313 -35.2447 -35.2447 -35.2446 -35.2446 -18.6381 -18.6381 -18.4734 -18.4734 -18.3338 -18.3338 -18.2751 -18.2751 -17.8199 -17.8199 -17.8178 -17.8178 -1.1265 -1.1265 -0.7591 -0.7591 -0.7447 -0.7447 0.7929 0.7929 0.8503 0.8503 0.8613 0.8613 1.1864 1.1864 1.2887 1.2887 1.3224 1.3224 8.7773 8.7773 15.1303 15.1303 15.1318 15.1318 15.6000 15.6000 k = 0.1338 0.1338 0.1338 ( 3653 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5315 -35.5315 -35.2448 -35.2448 -35.2447 -35.2447 -18.6361 -18.6361 -18.4714 -18.4714 -18.3348 -18.3348 -18.2694 -18.2694 -17.8221 -17.8221 -17.8198 -17.8198 -1.1423 -1.1423 -0.7348 -0.7348 -0.7200 -0.7200 0.7428 0.7428 0.8244 0.8244 0.8344 0.8344 1.1970 1.1970 1.2898 1.2898 1.3230 1.3230 8.8590 8.8590 15.0981 15.0981 15.0997 15.0997 15.5658 15.5658 k = 0.1408 0.1408 0.1408 ( 3653 PWs) bands (ev): -68.5657 -68.5657 -46.4739 -46.4739 -35.5317 -35.5317 -35.2450 -35.2450 -35.2449 -35.2449 -18.6339 -18.6339 -18.4695 -18.4695 -18.3358 -18.3358 -18.2635 -18.2635 -17.8245 -17.8245 -17.8220 -17.8220 -1.1590 -1.1590 -0.7096 -0.7096 -0.6945 -0.6945 0.6916 0.6916 0.7976 0.7976 0.8065 0.8065 1.2081 1.2081 1.2913 1.2913 1.3240 1.3240 8.9436 8.9436 15.0666 15.0666 15.0682 15.0682 15.5287 15.5287 k = 0.1479 0.1479 0.1479 ( 3647 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5318 -35.5318 -35.2452 -35.2452 -35.2451 -35.2451 -18.6315 -18.6315 -18.4676 -18.4676 -18.3369 -18.3369 -18.2572 -18.2572 -17.8269 -17.8269 -17.8243 -17.8243 -1.1764 -1.1764 -0.6836 -0.6836 -0.6680 -0.6680 0.6397 0.6397 0.7698 0.7698 0.7778 0.7778 1.2196 1.2196 1.2932 1.2932 1.3255 1.3255 9.0308 9.0308 15.0358 15.0358 15.0375 15.0375 15.4887 15.4887 k = 0.1549 0.1549 0.1549 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5321 -35.5321 -35.2454 -35.2454 -35.2454 -35.2454 -18.6290 -18.6290 -18.4658 -18.4658 -18.3379 -18.3379 -18.2508 -18.2508 -17.8295 -17.8295 -17.8267 -17.8267 -1.1945 -1.1945 -0.6569 -0.6569 -0.6409 -0.6409 0.5873 0.5873 0.7413 0.7413 0.7483 0.7483 1.2314 1.2314 1.2955 1.2955 1.3273 1.3273 9.1205 9.1205 15.0059 15.0059 15.0076 15.0076 15.4459 15.4459 k = 0.1620 0.1620 0.1620 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5323 -35.5323 -35.2456 -35.2456 -35.2456 -35.2456 -18.6263 -18.6263 -18.4640 -18.4640 -18.3390 -18.3390 -18.2441 -18.2441 -17.8322 -17.8322 -17.8292 -17.8292 -1.2135 -1.2135 -0.6295 -0.6295 -0.6131 -0.6131 0.5346 0.5346 0.7121 0.7121 0.7182 0.7182 1.2437 1.2437 1.2982 1.2982 1.3295 1.3295 9.2125 9.2125 14.9768 14.9768 14.9785 14.9785 15.4005 15.4005 k = 0.1690 0.1690 0.1690 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5325 -35.5325 -35.2459 -35.2459 -35.2458 -35.2458 -18.6234 -18.6234 -18.4622 -18.4622 -18.3400 -18.3400 -18.2372 -18.2372 -17.8350 -17.8350 -17.8318 -17.8318 -1.2332 -1.2332 -0.6016 -0.6016 -0.5846 -0.5846 0.4817 0.4817 0.6824 0.6824 0.6876 0.6876 1.2563 1.2563 1.3014 1.3014 1.3321 1.3321 9.3067 9.3067 14.9487 14.9487 14.9504 14.9504 15.3525 15.3525 k = 0.1761 0.1761 0.1761 ( 3659 PWs) bands (ev): -68.5657 -68.5657 -46.4738 -46.4738 -35.5327 -35.5327 -35.2461 -35.2461 -35.2460 -35.2460 -18.6204 -18.6204 -18.4604 -18.4604 -18.3409 -18.3409 -18.2300 -18.2300 -17.8380 -17.8380 -17.8345 -17.8345 -1.2537 -1.2537 -0.5733 -0.5733 -0.5558 -0.5558 0.4290 0.4290 0.6522 0.6522 0.6565 0.6565 1.2691 1.2691 1.3050 1.3050 1.3351 1.3351 9.4030 9.4030 14.9216 14.9216 14.9234 14.9234 15.3021 15.3021 k = 0.1831 0.1831 0.1831 ( 3656 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5329 -35.5329 -35.2463 -35.2463 -35.2462 -35.2462 -18.6172 -18.6172 -18.4586 -18.4586 -18.3419 -18.3419 -18.2227 -18.2227 -17.8410 -17.8410 -17.8373 -17.8373 -1.2750 -1.2750 -0.5447 -0.5447 -0.5266 -0.5266 0.3766 0.3766 0.6219 0.6219 0.6252 0.6252 1.2820 1.2820 1.3092 1.3092 1.3385 1.3385 9.5011 9.5011 14.8956 14.8956 14.8974 14.8974 15.2495 15.2495 k = 0.1901 0.1901 0.1901 ( 3653 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5331 -35.5331 -35.2465 -35.2465 -35.2464 -35.2464 -18.6139 -18.6139 -18.4568 -18.4568 -18.3428 -18.3428 -18.2153 -18.2153 -17.8441 -17.8441 -17.8403 -17.8403 -1.2971 -1.2971 -0.5160 -0.5160 -0.4971 -0.4971 0.3246 0.3246 0.5914 0.5914 0.5938 0.5938 1.2948 1.2948 1.3143 1.3143 1.3423 1.3423 9.6009 9.6009 14.8708 14.8708 14.8725 14.8725 15.1948 15.1948 k = 0.1972 0.1972 0.1972 ( 3656 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5333 -35.5333 -35.2467 -35.2467 -35.2466 -35.2466 -18.6105 -18.6105 -18.4549 -18.4549 -18.3437 -18.3437 -18.2077 -18.2077 -17.8473 -17.8473 -17.8433 -17.8433 -1.3199 -1.3199 -0.4873 -0.4873 -0.4677 -0.4677 0.2733 0.2733 0.5610 0.5610 0.5624 0.5624 1.3065 1.3065 1.3210 1.3210 1.3466 1.3466 9.7023 9.7023 14.8471 14.8471 14.8489 14.8489 15.1381 15.1381 k = 0.2042 0.2042 0.2042 ( 3656 PWs) bands (ev): -68.5657 -68.5657 -46.4737 -46.4737 -35.5335 -35.5335 -35.2470 -35.2470 -35.2469 -35.2469 -18.6070 -18.6070 -18.4530 -18.4530 -18.3445 -18.3445 -18.2000 -18.2000 -17.8506 -17.8506 -17.8465 -17.8465 -1.3436 -1.3436 -0.4588 -0.4588 -0.4384 -0.4384 0.2229 0.2229 0.5309 0.5309 0.5313 0.5313 1.3160 1.3160 1.3308 1.3308 1.3513 1.3513 9.8051 9.8051 14.8246 14.8246 14.8264 14.8264 15.0797 15.0797 k = 0.2113 0.2113 0.2113 ( 3650 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5337 -35.5337 -35.2472 -35.2472 -35.2470 -35.2470 -18.6034 -18.6034 -18.4511 -18.4511 -18.3453 -18.3453 -18.1921 -18.1921 -17.8540 -17.8540 -17.8498 -17.8498 -1.3682 -1.3682 -0.4307 -0.4307 -0.4094 -0.4094 0.1734 0.1734 0.5006 0.5006 0.5013 0.5013 1.3234 1.3234 1.3433 1.3433 1.3564 1.3564 9.9092 9.9092 14.8033 14.8033 14.8051 14.8051 15.0198 15.0198 k = 0.2183 0.2183 0.2183 ( 3650 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5339 -35.5339 -35.2474 -35.2474 -35.2473 -35.2473 -18.5997 -18.5997 -18.4490 -18.4490 -18.3460 -18.3460 -18.1843 -18.1843 -17.8575 -17.8575 -17.8531 -17.8531 -1.3935 -1.3935 -0.4033 -0.4033 -0.3810 -0.3810 0.1250 0.1250 0.4706 0.4706 0.4724 0.4724 1.3301 1.3301 1.3571 1.3571 1.3620 1.3620 10.0144 10.0144 14.7832 14.7832 14.7850 14.7850 14.9586 14.9586 k = 0.2254 0.2254 0.2254 ( 3644 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5341 -35.5341 -35.2476 -35.2476 -35.2475 -35.2475 -18.5961 -18.5961 -18.4468 -18.4468 -18.3466 -18.3466 -18.1764 -18.1764 -17.8611 -17.8611 -17.8565 -17.8565 -1.4197 -1.4197 -0.3768 -0.3768 -0.3535 -0.3535 0.0779 0.0779 0.4415 0.4415 0.4445 0.4445 1.3368 1.3368 1.3681 1.3681 1.3715 1.3715 10.1205 10.1205 14.7644 14.7644 14.7663 14.7663 14.8963 14.8963 k = 0.2324 0.2324 0.2324 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5343 -35.5343 -35.2478 -35.2478 -35.2477 -35.2477 -18.5923 -18.5923 -18.4446 -18.4446 -18.3472 -18.3472 -18.1684 -18.1684 -17.8647 -17.8647 -17.8601 -17.8601 -1.4467 -1.4467 -0.3515 -0.3515 -0.3271 -0.3271 0.0322 0.0322 0.4137 0.4137 0.4179 0.4179 1.3438 1.3438 1.3747 1.3747 1.3863 1.3863 10.2275 10.2275 14.7469 14.7469 14.7488 14.7488 14.8331 14.8331 k = 0.2394 0.2394 0.2394 ( 3647 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5346 -35.5346 -35.2481 -35.2481 -35.2481 -35.2481 -18.5886 -18.5886 -18.4422 -18.4422 -18.3477 -18.3477 -18.1605 -18.1605 -17.8684 -17.8684 -17.8637 -17.8637 -1.4745 -1.4745 -0.3279 -0.3279 -0.3024 -0.3024 -0.0120 -0.0120 0.3876 0.3876 0.3929 0.3929 1.3512 1.3512 1.3818 1.3818 1.4012 1.4012 10.3351 10.3351 14.7306 14.7306 14.7325 14.7325 14.7693 14.7693 k = 0.2465 0.2465 0.2465 ( 3635 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5348 -35.5348 -35.2483 -35.2483 -35.2482 -35.2482 -18.5847 -18.5847 -18.4397 -18.4397 -18.3482 -18.3482 -18.1525 -18.1525 -17.8722 -17.8722 -17.8674 -17.8674 -1.5030 -1.5030 -0.3062 -0.3062 -0.2796 -0.2796 -0.0545 -0.0545 0.3634 0.3634 0.3701 0.3701 1.3591 1.3591 1.3894 1.3894 1.4164 1.4164 10.4432 10.4432 14.7040 14.7040 14.7166 14.7166 14.7176 14.7176 k = 0.2535 0.2535 0.2535 ( 3635 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5350 -35.5350 -35.2485 -35.2485 -35.2485 -35.2485 -18.5810 -18.5810 -18.4371 -18.4371 -18.3486 -18.3486 -18.1446 -18.1446 -17.8761 -17.8761 -17.8711 -17.8711 -1.5323 -1.5323 -0.2871 -0.2871 -0.2593 -0.2593 -0.0954 -0.0954 0.3418 0.3418 0.3497 0.3497 1.3675 1.3675 1.3975 1.3975 1.4316 1.4316 10.5516 10.5516 14.6402 14.6402 14.7024 14.7024 14.7040 14.7040 k = 0.2606 0.2606 0.2606 ( 3644 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5353 -35.5353 -35.2488 -35.2488 -35.2488 -35.2488 -18.5773 -18.5773 -18.4344 -18.4344 -18.3489 -18.3489 -18.1368 -18.1368 -17.8800 -17.8800 -17.8750 -17.8750 -1.5623 -1.5623 -0.2710 -0.2710 -0.2421 -0.2421 -0.1345 -0.1345 0.3233 0.3233 0.3323 0.3323 1.3763 1.3763 1.4061 1.4061 1.4468 1.4468 10.6601 10.6601 14.5759 14.5759 14.6901 14.6901 14.6917 14.6917 k = 0.2676 0.2676 0.2676 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5355 -35.5355 -35.2490 -35.2490 -35.2489 -35.2489 -18.5736 -18.5736 -18.4315 -18.4315 -18.3491 -18.3491 -18.1289 -18.1289 -17.8839 -17.8839 -17.8789 -17.8789 -1.5930 -1.5930 -0.2583 -0.2583 -0.2286 -0.2286 -0.1717 -0.1717 0.3083 0.3083 0.3183 0.3183 1.3857 1.3857 1.4154 1.4154 1.4621 1.4621 10.7686 10.7686 14.5120 14.5120 14.6791 14.6791 14.6808 14.6808 k = 0.2746 0.2746 0.2746 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5357 -35.5357 -35.2493 -35.2493 -35.2492 -35.2492 -18.5700 -18.5700 -18.4284 -18.4284 -18.3493 -18.3493 -18.1212 -18.1212 -17.8879 -17.8879 -17.8828 -17.8828 -1.6242 -1.6242 -0.2495 -0.2495 -0.2194 -0.2194 -0.2069 -0.2069 0.2974 0.2974 0.3081 0.3081 1.3956 1.3956 1.4251 1.4251 1.4773 1.4773 10.8768 10.8768 14.4489 14.4489 14.6695 14.6695 14.6712 14.6712 k = 0.2817 0.2817 0.2817 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5359 -35.5359 -35.2495 -35.2495 -35.2494 -35.2494 -18.5665 -18.5665 -18.4252 -18.4252 -18.3494 -18.3494 -18.1136 -18.1136 -17.8919 -17.8919 -17.8868 -17.8868 -1.6560 -1.6560 -0.2448 -0.2448 -0.2409 -0.2409 -0.2139 -0.2139 0.2910 0.2910 0.3020 0.3020 1.4061 1.4061 1.4355 1.4355 1.4925 1.4925 10.9845 10.9845 14.3868 14.3868 14.6612 14.6612 14.6629 14.6629 k = 0.2887 0.2887 0.2887 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5362 -35.5362 -35.2498 -35.2498 -35.2497 -35.2497 -18.5631 -18.5631 -18.4219 -18.4219 -18.3494 -18.3494 -18.1060 -18.1060 -17.8960 -17.8960 -17.8909 -17.8909 -1.6882 -1.6882 -0.2726 -0.2726 -0.2443 -0.2443 -0.2136 -0.2136 0.2889 0.2889 0.3000 0.3000 1.4172 1.4172 1.4464 1.4464 1.5076 1.5076 11.0914 11.0914 14.3261 14.3261 14.6543 14.6543 14.6560 14.6560 k = 0.2958 0.2958 0.2958 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5364 -35.5364 -35.2500 -35.2500 -35.2499 -35.2499 -18.5597 -18.5597 -18.4184 -18.4184 -18.3493 -18.3493 -18.0986 -18.0986 -17.9000 -17.9000 -17.8949 -17.8949 -1.7208 -1.7208 -0.3024 -0.3024 -0.2479 -0.2479 -0.2177 -0.2177 0.2912 0.2912 0.3019 0.3019 1.4288 1.4288 1.4579 1.4579 1.5226 1.5226 11.1973 11.1973 14.2672 14.2672 14.6487 14.6487 14.6505 14.6505 k = 0.3028 0.3028 0.3028 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5366 -35.5366 -35.2502 -35.2502 -35.2501 -35.2501 -18.5565 -18.5565 -18.4148 -18.4148 -18.3491 -18.3491 -18.0913 -18.0913 -17.9041 -17.9041 -17.8990 -17.8990 -1.7535 -1.7535 -0.3304 -0.3304 -0.2552 -0.2552 -0.2257 -0.2257 0.2973 0.2973 0.3073 0.3073 1.4410 1.4410 1.4699 1.4699 1.5375 1.5375 11.3018 11.3018 14.2105 14.2105 14.6445 14.6445 14.6463 14.6463 k = 0.3099 0.3099 0.3099 ( 3632 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5368 -35.5368 -35.2504 -35.2504 -35.2504 -35.2504 -18.5534 -18.5534 -18.4111 -18.4111 -18.3488 -18.3488 -18.0841 -18.0841 -17.9082 -17.9082 -17.9031 -17.9031 -1.7865 -1.7865 -0.3566 -0.3566 -0.2658 -0.2658 -0.2373 -0.2373 0.3067 0.3067 0.3159 0.3159 1.4537 1.4537 1.4824 1.4824 1.5521 1.5521 11.4046 11.4046 14.1565 14.1565 14.6417 14.6417 14.6435 14.6435 k = 0.3169 0.3169 0.3169 ( 3629 PWs) bands (ev): -68.5655 -68.5655 -46.4733 -46.4733 -35.5370 -35.5370 -35.2506 -35.2506 -35.2506 -35.2506 -18.5504 -18.5504 -18.4073 -18.4073 -18.3485 -18.3485 -18.0771 -18.0771 -17.9122 -17.9122 -17.9073 -17.9073 -1.8195 -1.8195 -0.3810 -0.3810 -0.2791 -0.2791 -0.2516 -0.2516 0.3187 0.3187 0.3269 0.3269 1.4669 1.4669 1.4955 1.4955 1.5666 1.5666 11.5052 11.5052 14.1058 14.1058 14.6403 14.6403 14.6421 14.6421 k = 0.3239 0.3239 0.3239 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5372 -35.5372 -35.2508 -35.2508 -35.2508 -35.2508 -18.5475 -18.5475 -18.4034 -18.4034 -18.3482 -18.3482 -18.0702 -18.0702 -17.9163 -17.9163 -17.9114 -17.9114 -1.8524 -1.8524 -0.4037 -0.4037 -0.2945 -0.2945 -0.2681 -0.2681 0.3327 0.3327 0.3398 0.3398 1.4806 1.4806 1.5090 1.5090 1.5808 1.5808 11.6031 11.6031 14.0588 14.0588 14.6402 14.6402 14.6422 14.6422 k = 0.3310 0.3310 0.3310 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5374 -35.5374 -35.2511 -35.2511 -35.2510 -35.2510 -18.5447 -18.5447 -18.3994 -18.3994 -18.3477 -18.3477 -18.0636 -18.0636 -17.9203 -17.9203 -17.9155 -17.9155 -1.8851 -1.8851 -0.4248 -0.4248 -0.3115 -0.3115 -0.2863 -0.2863 0.3480 0.3480 0.3542 0.3542 1.4947 1.4947 1.5230 1.5230 1.5948 1.5948 11.6979 11.6979 14.0164 14.0164 14.6416 14.6416 14.6436 14.6436 k = 0.3380 0.3380 0.3380 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5376 -35.5376 -35.2513 -35.2513 -35.2512 -35.2512 -18.5421 -18.5421 -18.3953 -18.3953 -18.3472 -18.3472 -18.0571 -18.0571 -17.9242 -17.9242 -17.9195 -17.9195 -1.9176 -1.9176 -0.4443 -0.4443 -0.3297 -0.3297 -0.3055 -0.3055 0.3642 0.3642 0.3694 0.3694 1.5093 1.5093 1.5374 1.5374 1.6084 1.6084 11.7889 11.7889 13.9791 13.9791 14.6444 14.6444 14.6465 14.6465 k = 0.3451 0.3451 0.3451 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5378 -35.5378 -35.2515 -35.2515 -35.2514 -35.2514 -18.5396 -18.5396 -18.3913 -18.3913 -18.3466 -18.3466 -18.0508 -18.0508 -17.9282 -17.9282 -17.9236 -17.9236 -1.9495 -1.9495 -0.4623 -0.4623 -0.3487 -0.3487 -0.3254 -0.3254 0.3807 0.3807 0.3852 0.3852 1.5242 1.5242 1.5522 1.5522 1.6218 1.6218 11.8753 11.8753 13.9478 13.9478 14.6487 14.6487 14.6508 14.6508 k = 0.3521 0.3521 0.3521 ( 3635 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5380 -35.5380 -35.2517 -35.2517 -35.2516 -35.2516 -18.5371 -18.5371 -18.3872 -18.3872 -18.3460 -18.3460 -18.0447 -18.0447 -17.9320 -17.9320 -17.9275 -17.9275 -1.9809 -1.9809 -0.4789 -0.4789 -0.3680 -0.3680 -0.3456 -0.3456 0.3975 0.3975 0.4011 0.4011 1.5394 1.5394 1.5672 1.5672 1.6348 1.6348 11.9564 11.9564 13.9234 13.9234 14.6544 14.6544 14.6566 14.6566 k = 0.3592 0.3592 0.3592 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5382 -35.5382 -35.2519 -35.2519 -35.2518 -35.2518 -18.5349 -18.5349 -18.3832 -18.3832 -18.3453 -18.3453 -18.0389 -18.0389 -17.9358 -17.9358 -17.9315 -17.9315 -2.0116 -2.0116 -0.4941 -0.4941 -0.3875 -0.3875 -0.3659 -0.3659 0.4140 0.4140 0.4171 0.4171 1.5548 1.5548 1.5825 1.5825 1.6474 1.6474 12.0315 12.0315 13.9067 13.9067 14.6616 14.6616 14.6639 14.6639 k = 0.3662 0.3662 0.3662 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5384 -35.5384 -35.2521 -35.2521 -35.2520 -35.2520 -18.5327 -18.5327 -18.3791 -18.3791 -18.3446 -18.3446 -18.0332 -18.0332 -17.9395 -17.9395 -17.9353 -17.9353 -2.0416 -2.0416 -0.5081 -0.5081 -0.4069 -0.4069 -0.3860 -0.3860 0.4302 0.4302 0.4327 0.4327 1.5703 1.5703 1.5978 1.5978 1.6596 1.6596 12.0998 12.0998 13.8985 13.8985 14.6703 14.6703 14.6727 14.6727 k = 0.3732 0.3732 0.3732 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5385 -35.5385 -35.2523 -35.2523 -35.2522 -35.2522 -18.5306 -18.5306 -18.3751 -18.3751 -18.3439 -18.3439 -18.0278 -18.0278 -17.9431 -17.9431 -17.9391 -17.9391 -2.0706 -2.0706 -0.5208 -0.5208 -0.4261 -0.4261 -0.4057 -0.4057 0.4459 0.4459 0.4479 0.4479 1.5858 1.5858 1.6132 1.6132 1.6714 1.6714 12.1605 12.1605 13.8998 13.8998 14.6806 14.6806 14.6831 14.6831 k = 0.3803 0.3803 0.3803 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5387 -35.5387 -35.2524 -35.2524 -35.2524 -35.2524 -18.5286 -18.5286 -18.3712 -18.3712 -18.3431 -18.3431 -18.0227 -18.0227 -17.9466 -17.9466 -17.9427 -17.9427 -2.0987 -2.0987 -0.5324 -0.5324 -0.4448 -0.4448 -0.4250 -0.4250 0.4610 0.4610 0.4626 0.4626 1.6013 1.6013 1.6286 1.6286 1.6828 1.6828 12.2131 12.2131 13.9110 13.9110 14.6923 14.6923 14.6950 14.6950 k = 0.3873 0.3873 0.3873 ( 3626 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5388 -35.5388 -35.2525 -35.2525 -35.2525 -35.2525 -18.5267 -18.5267 -18.3674 -18.3674 -18.3423 -18.3423 -18.0177 -18.0177 -17.9500 -17.9500 -17.9462 -17.9462 -2.1256 -2.1256 -0.5430 -0.5430 -0.4629 -0.4629 -0.4435 -0.4435 0.4753 0.4753 0.4766 0.4766 1.6166 1.6166 1.6438 1.6438 1.6937 1.6937 12.2575 12.2575 13.9325 13.9325 14.7057 14.7057 14.7085 14.7085 k = 0.3944 0.3944 0.3944 ( 3626 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5389 -35.5389 -35.2527 -35.2527 -35.2526 -35.2526 -18.5250 -18.5250 -18.3637 -18.3637 -18.3414 -18.3414 -18.0131 -18.0131 -17.9532 -17.9532 -17.9497 -17.9497 -2.1514 -2.1514 -0.5526 -0.5526 -0.4803 -0.4803 -0.4614 -0.4614 0.4888 0.4888 0.4898 0.4898 1.6316 1.6316 1.6588 1.6588 1.7041 1.7041 12.2935 12.2935 13.9643 13.9643 14.7206 14.7206 14.7236 14.7236 k = 0.4014 0.4014 0.4014 ( 3626 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5391 -35.5391 -35.2528 -35.2528 -35.2528 -35.2528 -18.5233 -18.5233 -18.3602 -18.3602 -18.3406 -18.3406 -18.0087 -18.0087 -17.9563 -17.9563 -17.9529 -17.9529 -2.1760 -2.1760 -0.5612 -0.5612 -0.4969 -0.4969 -0.4783 -0.4783 0.5015 0.5015 0.5023 0.5023 1.6462 1.6462 1.6734 1.6734 1.7140 1.7140 12.3216 12.3216 14.0061 14.0061 14.7371 14.7371 14.7403 14.7403 k = 0.4085 0.4085 0.4085 ( 3626 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5392 -35.5392 -35.2530 -35.2530 -35.2529 -35.2529 -18.5218 -18.5218 -18.3568 -18.3568 -18.3398 -18.3398 -18.0046 -18.0046 -17.9593 -17.9593 -17.9561 -17.9561 -2.1991 -2.1991 -0.5691 -0.5691 -0.5127 -0.5127 -0.4944 -0.4944 0.5133 0.5133 0.5139 0.5139 1.6603 1.6603 1.6876 1.6876 1.7234 1.7234 12.3425 12.3425 14.0572 14.0572 14.7553 14.7553 14.7586 14.7586 k = 0.4155 0.4155 0.4155 ( 3626 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5393 -35.5393 -35.2531 -35.2531 -35.2530 -35.2530 -18.5204 -18.5204 -18.3535 -18.3535 -18.3390 -18.3390 -18.0007 -18.0007 -17.9620 -17.9620 -17.9590 -17.9590 -2.2209 -2.2209 -0.5761 -0.5761 -0.5276 -0.5276 -0.5094 -0.5094 0.5242 0.5242 0.5246 0.5246 1.6738 1.6738 1.7012 1.7012 1.7323 1.7323 12.3571 12.3571 14.1169 14.1169 14.7750 14.7750 14.7786 14.7786 k = 0.4225 0.4225 0.4225 ( 3620 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5394 -35.5394 -35.2532 -35.2532 -35.2531 -35.2531 -18.5190 -18.5190 -18.3505 -18.3505 -18.3382 -18.3382 -17.9972 -17.9972 -17.9647 -17.9647 -17.9618 -17.9618 -2.2411 -2.2411 -0.5825 -0.5825 -0.5414 -0.5414 -0.5233 -0.5233 0.5342 0.5342 0.5345 0.5345 1.6866 1.6866 1.7142 1.7142 1.7406 1.7406 12.3663 12.3663 14.1841 14.1841 14.7964 14.7964 14.8002 14.8002 k = 0.4296 0.4296 0.4296 ( 3620 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5395 -35.5395 -35.2534 -35.2534 -35.2532 -35.2532 -18.5178 -18.5178 -18.3477 -18.3477 -18.3374 -18.3374 -17.9940 -17.9940 -17.9671 -17.9671 -17.9644 -17.9644 -2.2598 -2.2598 -0.5882 -0.5882 -0.5542 -0.5542 -0.5360 -0.5360 0.5433 0.5433 0.5435 0.5435 1.6985 1.6985 1.7264 1.7264 1.7484 1.7484 12.3712 12.3712 14.2577 14.2577 14.8193 14.8193 14.8234 14.8234 k = 0.4366 0.4366 0.4366 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5396 -35.5396 -35.2534 -35.2534 -35.2532 -35.2532 -18.5166 -18.5166 -18.3450 -18.3450 -18.3367 -18.3367 -17.9910 -17.9910 -17.9693 -17.9693 -17.9668 -17.9668 -2.2769 -2.2769 -0.5933 -0.5933 -0.5659 -0.5659 -0.5476 -0.5476 0.5515 0.5515 0.5517 0.5517 1.7095 1.7095 1.7378 1.7378 1.7556 1.7556 12.3729 12.3729 14.3368 14.3368 14.8439 14.8439 14.8483 14.8483 k = 0.4437 0.4437 0.4437 ( 3620 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5397 -35.5397 -35.2535 -35.2535 -35.2534 -35.2534 -18.5157 -18.5157 -18.3427 -18.3427 -18.3361 -18.3361 -17.9883 -17.9883 -17.9713 -17.9713 -17.9689 -17.9689 -2.2924 -2.2924 -0.5978 -0.5978 -0.5764 -0.5764 -0.5580 -0.5580 0.5588 0.5588 0.5589 0.5589 1.7194 1.7194 1.7482 1.7482 1.7622 1.7622 12.3721 12.3721 14.4203 14.4203 14.8698 14.8698 14.8746 14.8746 k = 0.4507 0.4507 0.4507 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5397 -35.5397 -35.2535 -35.2535 -35.2534 -35.2534 -18.5148 -18.5148 -18.3404 -18.3404 -18.3355 -18.3355 -17.9860 -17.9860 -17.9731 -17.9731 -17.9709 -17.9709 -2.3061 -2.3061 -0.6019 -0.6019 -0.5858 -0.5858 -0.5670 -0.5670 0.5652 0.5652 0.5653 0.5653 1.7283 1.7283 1.7576 1.7576 1.7682 1.7682 12.3697 12.3697 14.5073 14.5073 14.8971 14.8971 14.9022 14.9022 k = 0.4577 0.4577 0.4577 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5398 -35.5398 -35.2536 -35.2536 -35.2535 -35.2535 -18.5140 -18.5140 -18.3386 -18.3386 -18.3350 -18.3350 -17.9840 -17.9840 -17.9746 -17.9746 -17.9726 -17.9726 -2.3181 -2.3181 -0.6055 -0.6055 -0.5940 -0.5940 -0.5747 -0.5747 0.5707 0.5707 0.5708 0.5708 1.7360 1.7360 1.7659 1.7659 1.7736 1.7736 12.3664 12.3664 14.5971 14.5971 14.9255 14.9255 14.9311 14.9311 k = 0.4648 0.4648 0.4648 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5398 -35.5398 -35.2536 -35.2536 -35.2536 -35.2536 -18.5133 -18.5133 -18.3370 -18.3370 -18.3345 -18.3345 -17.9823 -17.9823 -17.9759 -17.9759 -17.9740 -17.9740 -2.3282 -2.3282 -0.6088 -0.6088 -0.6010 -0.6010 -0.5811 -0.5811 0.5754 0.5754 0.5754 0.5754 1.7425 1.7425 1.7731 1.7731 1.7783 1.7783 12.3627 12.3627 14.6886 14.6886 14.9545 14.9545 14.9606 14.9606 k = 0.4718 0.4718 0.4718 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5399 -35.5399 -35.2537 -35.2537 -35.2536 -35.2536 -18.5128 -18.5128 -18.3357 -18.3357 -18.3341 -18.3341 -17.9810 -17.9810 -17.9769 -17.9769 -17.9752 -17.9752 -2.3366 -2.3366 -0.6115 -0.6115 -0.6067 -0.6067 -0.5862 -0.5862 0.5792 0.5792 0.5792 0.5792 1.7477 1.7477 1.7790 1.7790 1.7823 1.7823 12.3592 12.3592 14.7807 14.7807 14.9835 14.9835 14.9901 14.9901 k = 0.4789 0.4789 0.4789 ( 3611 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5399 -35.5399 -35.2537 -35.2537 -35.2537 -35.2537 -18.5124 -18.5124 -18.3347 -18.3347 -18.3338 -18.3338 -17.9802 -17.9802 -17.9775 -17.9775 -17.9762 -17.9762 -2.3432 -2.3432 -0.6138 -0.6138 -0.6112 -0.6112 -0.5900 -0.5900 0.5821 0.5821 0.5821 0.5821 1.7518 1.7518 1.7837 1.7837 1.7855 1.7855 12.3560 12.3560 14.8717 14.8717 15.0112 15.0112 15.0185 15.0185 k = 0.4859 0.4859 0.4859 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5401 -35.5401 -35.2539 -35.2539 -35.2538 -35.2538 -18.5122 -18.5122 -18.3340 -18.3340 -18.3337 -18.3337 -17.9799 -17.9799 -17.9776 -17.9776 -17.9769 -17.9769 -2.3479 -2.3479 -0.6155 -0.6155 -0.6144 -0.6144 -0.5927 -0.5927 0.5842 0.5842 0.5842 0.5842 1.7547 1.7547 1.7870 1.7870 1.7878 1.7878 12.3536 12.3536 14.9580 14.9580 15.0355 15.0355 15.0434 15.0434 k = 0.4930 0.4930 0.4930 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5402 -35.5402 -35.2539 -35.2539 -35.2539 -35.2539 -18.5121 -18.5121 -18.3337 -18.3337 -18.3336 -18.3336 -17.9799 -17.9799 -17.9775 -17.9775 -17.9773 -17.9773 -2.3508 -2.3508 -0.6166 -0.6166 -0.6163 -0.6163 -0.5943 -0.5943 0.5854 0.5854 0.5854 0.5854 1.7564 1.7564 1.7890 1.7890 1.7892 1.7892 12.3521 12.3521 15.0293 15.0293 15.0540 15.0540 15.0614 15.0614 k = 0.5000 0.5000 0.5000 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5402 -35.5402 -35.2539 -35.2539 -35.2539 -35.2539 -18.5120 -18.5120 -18.3335 -18.3335 -18.3335 -18.3335 -17.9800 -17.9800 -17.9774 -17.9774 -17.9774 -17.9774 -2.3517 -2.3517 -0.6170 -0.6170 -0.6170 -0.6170 -0.5948 -0.5948 0.5858 0.5858 0.5858 0.5858 1.7570 1.7570 1.7897 1.7897 1.7897 1.7897 12.3516 12.3516 15.0541 15.0541 15.0681 15.0681 15.0681 15.0681 k = 0.5000 0.5000 0.5000 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5402 -35.5402 -35.2539 -35.2539 -35.2539 -35.2539 -18.5120 -18.5120 -18.3335 -18.3335 -18.3335 -18.3335 -17.9800 -17.9800 -17.9774 -17.9774 -17.9774 -17.9774 -2.3517 -2.3517 -0.6170 -0.6170 -0.6170 -0.6170 -0.5948 -0.5948 0.5858 0.5858 0.5858 0.5858 1.7570 1.7570 1.7897 1.7897 1.7897 1.7897 12.3516 12.3516 15.0541 15.0541 15.0681 15.0681 15.0681 15.0681 k = 0.4914 0.5000 0.4914 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5402 -35.5402 -35.2539 -35.2539 -35.2539 -35.2539 -18.5121 -18.5121 -18.3337 -18.3337 -18.3336 -18.3336 -17.9799 -17.9799 -17.9775 -17.9775 -17.9773 -17.9773 -2.3508 -2.3508 -0.6167 -0.6167 -0.6163 -0.6163 -0.5943 -0.5943 0.5852 0.5852 0.5856 0.5856 1.7564 1.7564 1.7889 1.7889 1.7892 1.7892 12.3521 12.3521 15.0338 15.0338 15.0438 15.0438 15.0671 15.0671 k = 0.4828 0.5000 0.4828 ( 3624 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5400 -35.5400 -35.2538 -35.2538 -35.2537 -35.2537 -18.5122 -18.5122 -18.3340 -18.3340 -18.3336 -18.3336 -17.9799 -17.9799 -17.9776 -17.9776 -17.9769 -17.9769 -2.3479 -2.3479 -0.6158 -0.6158 -0.6141 -0.6141 -0.5927 -0.5927 0.5834 0.5834 0.5850 0.5850 1.7547 1.7547 1.7868 1.7868 1.7881 1.7881 12.3536 12.3536 14.9778 14.9778 14.9883 14.9883 15.0736 15.0736 k = 0.4741 0.5000 0.4741 ( 3616 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5399 -35.5399 -35.2538 -35.2538 -35.2537 -35.2537 -18.5124 -18.5124 -18.3347 -18.3347 -18.3338 -18.3338 -17.9802 -17.9802 -17.9774 -17.9774 -17.9762 -17.9762 -2.3432 -2.3432 -0.6146 -0.6146 -0.6106 -0.6106 -0.5899 -0.5899 0.5803 0.5803 0.5839 0.5839 1.7517 1.7517 1.7831 1.7831 1.7861 1.7861 12.3561 12.3561 14.9055 14.9055 14.9225 14.9225 15.0857 15.0857 k = 0.4655 0.5000 0.4655 ( 3612 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5399 -35.5399 -35.2537 -35.2537 -35.2536 -35.2536 -18.5128 -18.5128 -18.3358 -18.3358 -18.3341 -18.3341 -17.9810 -17.9810 -17.9768 -17.9768 -17.9754 -17.9754 -2.3367 -2.3367 -0.6130 -0.6130 -0.6059 -0.6059 -0.5856 -0.5856 0.5760 0.5760 0.5824 0.5824 1.7475 1.7475 1.7782 1.7782 1.7834 1.7834 12.3593 12.3593 14.8261 14.8261 14.8545 14.8545 15.1028 15.1028 k = 0.4569 0.5000 0.4569 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5398 -35.5398 -35.2537 -35.2537 -35.2535 -35.2535 -18.5133 -18.5133 -18.3371 -18.3371 -18.3344 -18.3344 -17.9822 -17.9822 -17.9758 -17.9758 -17.9742 -17.9742 -2.3283 -2.3283 -0.6111 -0.6111 -0.6001 -0.6001 -0.5797 -0.5797 0.5704 0.5704 0.5805 0.5805 1.7419 1.7419 1.7719 1.7719 1.7801 1.7801 12.3632 12.3632 14.7435 14.7435 14.7874 14.7874 15.1247 15.1247 k = 0.4483 0.5000 0.4483 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5398 -35.5398 -35.2537 -35.2537 -35.2534 -35.2534 -18.5140 -18.5140 -18.3387 -18.3387 -18.3348 -18.3348 -17.9838 -17.9838 -17.9745 -17.9745 -17.9728 -17.9728 -2.3181 -2.3181 -0.6091 -0.6091 -0.5933 -0.5933 -0.5719 -0.5719 0.5634 0.5634 0.5782 0.5782 1.7348 1.7348 1.7644 1.7644 1.7761 1.7761 12.3673 12.3673 14.6591 14.6591 14.7228 14.7228 15.1514 15.1514 k = 0.4397 0.5000 0.4397 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5397 -35.5397 -35.2536 -35.2536 -35.2533 -35.2533 -18.5148 -18.5148 -18.3405 -18.3405 -18.3354 -18.3354 -17.9857 -17.9857 -17.9730 -17.9730 -17.9712 -17.9712 -2.3061 -2.3061 -0.6070 -0.6070 -0.5856 -0.5856 -0.5622 -0.5622 0.5552 0.5552 0.5755 0.5755 1.7262 1.7262 1.7559 1.7559 1.7717 1.7717 12.3715 12.3715 14.5738 14.5738 14.6615 14.6615 15.1828 15.1828 k = 0.4310 0.5000 0.4310 ( 3616 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5397 -35.5397 -35.2536 -35.2536 -35.2532 -35.2532 -18.5157 -18.5157 -18.3427 -18.3427 -18.3360 -18.3360 -17.9879 -17.9879 -17.9714 -17.9714 -17.9694 -17.9694 -2.2924 -2.2924 -0.6047 -0.6047 -0.5770 -0.5770 -0.5506 -0.5506 0.5457 0.5457 0.5724 0.5724 1.7161 1.7161 1.7462 1.7462 1.7668 1.7668 12.3754 12.3754 14.4880 14.4880 14.6044 14.6044 15.2188 15.2188 k = 0.4224 0.5000 0.4224 ( 3620 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5396 -35.5396 -35.2536 -35.2536 -35.2531 -35.2531 -18.5167 -18.5167 -18.3451 -18.3451 -18.3366 -18.3366 -17.9903 -17.9903 -17.9695 -17.9695 -17.9673 -17.9673 -2.2770 -2.2770 -0.6023 -0.6023 -0.5676 -0.5676 -0.5371 -0.5371 0.5348 0.5348 0.5689 0.5689 1.7046 1.7046 1.7357 1.7357 1.7614 1.7614 12.3786 12.3786 14.4020 14.4020 14.5520 14.5520 15.2593 15.2593 k = 0.4138 0.5000 0.4138 ( 3640 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5396 -35.5396 -35.2537 -35.2537 -35.2531 -35.2531 -18.5178 -18.5178 -18.3478 -18.3478 -18.3373 -18.3373 -17.9929 -17.9929 -17.9676 -17.9676 -17.9649 -17.9649 -2.2599 -2.2599 -0.5996 -0.5996 -0.5573 -0.5573 -0.5219 -0.5219 0.5225 0.5225 0.5651 0.5651 1.6917 1.6917 1.7240 1.7240 1.7555 1.7555 12.3805 12.3805 14.3158 14.3158 14.5050 14.5050 15.3042 15.3042 k = 0.4052 0.5000 0.4052 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5395 -35.5395 -35.2536 -35.2536 -35.2529 -35.2529 -18.5190 -18.5190 -18.3506 -18.3506 -18.3380 -18.3380 -17.9958 -17.9958 -17.9656 -17.9656 -17.9623 -17.9623 -2.2412 -2.2412 -0.5966 -0.5966 -0.5459 -0.5459 -0.5049 -0.5049 0.5089 0.5089 0.5610 0.5610 1.6777 1.6777 1.7116 1.7116 1.7491 1.7491 12.3808 12.3808 14.2297 14.2297 14.4638 14.4638 15.3533 15.3533 k = 0.3966 0.5000 0.3966 ( 3640 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5394 -35.5394 -35.2535 -35.2535 -35.2527 -35.2527 -18.5203 -18.5203 -18.3536 -18.3536 -18.3388 -18.3388 -17.9988 -17.9988 -17.9636 -17.9636 -17.9595 -17.9595 -2.2209 -2.2209 -0.5934 -0.5934 -0.5337 -0.5337 -0.4864 -0.4864 0.4938 0.4938 0.5567 0.5567 1.6628 1.6628 1.6981 1.6981 1.7422 1.7422 12.3790 12.3790 14.1438 14.1438 14.4291 14.4291 15.3888 15.3888 k = 0.3879 0.5000 0.3879 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5393 -35.5393 -35.2535 -35.2535 -35.2526 -35.2526 -18.5218 -18.5218 -18.3569 -18.3569 -18.3396 -18.3396 -18.0020 -18.0020 -17.9616 -17.9616 -17.9565 -17.9565 -2.1991 -2.1991 -0.5898 -0.5898 -0.5205 -0.5205 -0.4664 -0.4664 0.4774 0.4774 0.5521 0.5521 1.6469 1.6469 1.6837 1.6837 1.7349 1.7349 12.3746 12.3746 14.0581 14.0581 14.4012 14.4012 15.3967 15.3967 k = 0.3793 0.5000 0.3793 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5392 -35.5392 -35.2535 -35.2535 -35.2524 -35.2524 -18.5233 -18.5233 -18.3603 -18.3603 -18.3403 -18.3403 -18.0053 -18.0053 -17.9596 -17.9596 -17.9532 -17.9532 -2.1757 -2.1757 -0.5859 -0.5859 -0.5062 -0.5062 -0.4450 -0.4450 0.4595 0.4595 0.5474 0.5474 1.6304 1.6304 1.6684 1.6684 1.7270 1.7270 12.3672 12.3672 13.9727 13.9727 14.3807 14.3807 15.4052 15.4052 k = 0.3707 0.5000 0.3707 ( 3644 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5391 -35.5391 -35.2534 -35.2534 -35.2522 -35.2522 -18.5249 -18.5249 -18.3638 -18.3638 -18.3410 -18.3410 -18.0088 -18.0088 -17.9576 -17.9576 -17.9497 -17.9497 -2.1510 -2.1510 -0.5815 -0.5815 -0.4911 -0.4911 -0.4224 -0.4224 0.4401 0.4401 0.5425 0.5425 1.6134 1.6134 1.6522 1.6522 1.7186 1.7186 12.3564 12.3564 13.8877 13.8877 14.3677 14.3677 15.4145 15.4145 k = 0.3621 0.5000 0.3621 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5389 -35.5389 -35.2533 -35.2533 -35.2519 -35.2519 -18.5266 -18.5266 -18.3675 -18.3675 -18.3418 -18.3418 -18.0123 -18.0123 -17.9556 -17.9556 -17.9460 -17.9460 -2.1249 -2.1249 -0.5767 -0.5767 -0.4750 -0.4750 -0.3985 -0.3985 0.4194 0.4194 0.5375 0.5375 1.5960 1.5960 1.6352 1.6352 1.7096 1.7096 12.3420 12.3420 13.8030 13.8030 14.3627 14.3627 15.4246 15.4246 k = 0.3534 0.5000 0.3534 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5387 -35.5387 -35.2532 -35.2532 -35.2517 -35.2517 -18.5284 -18.5284 -18.3714 -18.3714 -18.3425 -18.3425 -18.0159 -18.0159 -17.9538 -17.9538 -17.9421 -17.9421 -2.0975 -2.0975 -0.5715 -0.5715 -0.4579 -0.4579 -0.3737 -0.3737 0.3972 0.3972 0.5326 0.5326 1.5784 1.5784 1.6172 1.6172 1.7001 1.7001 12.3238 12.3238 13.7189 13.7189 14.3656 14.3656 15.4354 15.4354 k = 0.3448 0.5000 0.3448 ( 3638 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5386 -35.5386 -35.2531 -35.2531 -35.2515 -35.2515 -18.5303 -18.5303 -18.3754 -18.3754 -18.3431 -18.3431 -18.0195 -18.0195 -17.9521 -17.9521 -17.9381 -17.9381 -2.0689 -2.0689 -0.5658 -0.5658 -0.4399 -0.4399 -0.3479 -0.3479 0.3736 0.3736 0.5278 0.5278 1.5606 1.5606 1.5985 1.5985 1.6900 1.6900 12.3017 12.3017 13.6352 13.6352 14.3766 14.3766 15.4471 15.4471 k = 0.3362 0.5000 0.3362 ( 3628 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5384 -35.5384 -35.2530 -35.2530 -35.2511 -35.2511 -18.5323 -18.5323 -18.3794 -18.3794 -18.3437 -18.3437 -18.0232 -18.0232 -17.9505 -17.9505 -17.9339 -17.9339 -2.0391 -2.0391 -0.5595 -0.5595 -0.4210 -0.4210 -0.3214 -0.3214 0.3486 0.3486 0.5233 0.5233 1.5428 1.5428 1.5790 1.5790 1.6793 1.6793 12.2759 12.2759 13.5521 13.5521 14.3954 14.3954 15.4596 15.4596 k = 0.3276 0.5000 0.3276 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5382 -35.5382 -35.2529 -35.2529 -35.2509 -35.2509 -18.5344 -18.5344 -18.3836 -18.3836 -18.3443 -18.3443 -18.0268 -18.0268 -17.9490 -17.9490 -17.9296 -17.9296 -2.0082 -2.0082 -0.5528 -0.5528 -0.4012 -0.4012 -0.2944 -0.2944 0.3224 0.3224 0.5191 0.5191 1.5249 1.5249 1.5589 1.5589 1.6680 1.6680 12.2465 12.2465 13.4695 13.4695 14.4218 14.4218 15.4731 15.4731 k = 0.3190 0.5000 0.3190 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5381 -35.5381 -35.2529 -35.2529 -35.2506 -35.2506 -18.5367 -18.5367 -18.3878 -18.3878 -18.3449 -18.3449 -18.0305 -18.0305 -17.9478 -17.9478 -17.9251 -17.9251 -1.9764 -1.9764 -0.5456 -0.5456 -0.3806 -0.3806 -0.2671 -0.2671 0.2949 0.2949 0.5155 0.5155 1.5071 1.5071 1.5383 1.5383 1.6561 1.6561 12.2138 12.2138 13.3876 13.3876 14.4556 14.4556 15.4875 15.4875 k = 0.3103 0.5000 0.3103 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5379 -35.5379 -35.2528 -35.2528 -35.2503 -35.2503 -18.5391 -18.5391 -18.3920 -18.3920 -18.3453 -18.3453 -18.0341 -18.0341 -17.9467 -17.9467 -17.9205 -17.9205 -1.9435 -1.9435 -0.5377 -0.5377 -0.3591 -0.3591 -0.2398 -0.2398 0.2662 0.2662 0.5127 0.5127 1.4891 1.4891 1.5175 1.5175 1.6436 1.6436 12.1779 12.1779 13.3064 13.3064 14.4963 14.4963 15.5028 15.5028 k = 0.3017 0.5000 0.3017 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5378 -35.5378 -35.2527 -35.2527 -35.2501 -35.2501 -18.5416 -18.5416 -18.3962 -18.3962 -18.3457 -18.3457 -18.0376 -18.0376 -17.9458 -17.9458 -17.9158 -17.9158 -1.9098 -1.9098 -0.5293 -0.5293 -0.3368 -0.3368 -0.2128 -0.2128 0.2364 0.2364 0.5108 0.5108 1.4708 1.4708 1.4967 1.4967 1.6305 1.6305 12.1394 12.1394 13.2259 13.2259 14.5435 14.5435 15.5191 15.5191 k = 0.2931 0.5000 0.2931 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5376 -35.5376 -35.2526 -35.2526 -35.2498 -35.2498 -18.5442 -18.5442 -18.4003 -18.4003 -18.3460 -18.3460 -18.0411 -18.0411 -17.9452 -17.9452 -17.9110 -17.9110 -1.8752 -1.8752 -0.5202 -0.5202 -0.3137 -0.3137 -0.1864 -0.1864 0.2056 0.2056 0.5103 0.5103 1.4515 1.4515 1.4767 1.4767 1.6168 1.6168 12.0986 12.0986 13.1462 13.1462 14.5968 14.5968 15.5365 15.5365 k = 0.2845 0.5000 0.2845 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5374 -35.5374 -35.2525 -35.2525 -35.2494 -35.2494 -18.5471 -18.5471 -18.4044 -18.4044 -18.3463 -18.3463 -18.0445 -18.0445 -17.9447 -17.9447 -17.9061 -17.9061 -1.8399 -1.8399 -0.5106 -0.5106 -0.2898 -0.2898 -0.1611 -0.1611 0.1739 0.1739 0.5113 0.5113 1.4308 1.4308 1.4580 1.4580 1.6025 1.6025 12.0558 12.0558 13.0672 13.0672 14.6556 14.6556 15.5549 15.5549 k = 0.2759 0.5000 0.2759 ( 3634 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5372 -35.5372 -35.2524 -35.2524 -35.2492 -35.2492 -18.5501 -18.5501 -18.4083 -18.4083 -18.3464 -18.3464 -18.0479 -18.0479 -17.9445 -17.9445 -17.9011 -17.9011 -1.8039 -1.8039 -0.5003 -0.5003 -0.2652 -0.2652 -0.1373 -0.1373 0.1415 0.1415 0.5143 0.5143 1.4083 1.4083 1.4409 1.4409 1.5875 1.5875 12.0114 12.0114 12.9892 12.9892 14.7196 14.7196 15.5745 15.5745 k = 0.2672 0.5000 0.2672 ( 3642 PWs) bands (ev): -68.5655 -68.5655 -46.4733 -46.4733 -35.5371 -35.5371 -35.2524 -35.2524 -35.2489 -35.2489 -18.5533 -18.5533 -18.4122 -18.4122 -18.3466 -18.3466 -18.0511 -18.0511 -17.9446 -17.9446 -17.8961 -17.8961 -1.7672 -1.7672 -0.4893 -0.4893 -0.2399 -0.2399 -0.1155 -0.1155 0.1084 0.1084 0.5196 0.5196 1.3845 1.3845 1.4253 1.4253 1.5718 1.5718 11.9658 11.9658 12.9121 12.9121 14.7883 14.7883 15.5952 15.5952 k = 0.2586 0.5000 0.2586 ( 3644 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5369 -35.5369 -35.2523 -35.2523 -35.2486 -35.2486 -18.5567 -18.5567 -18.4158 -18.4158 -18.3466 -18.3466 -18.0542 -18.0542 -17.9449 -17.9449 -17.8910 -17.8910 -1.7300 -1.7300 -0.4777 -0.4777 -0.2140 -0.2140 -0.0961 -0.0961 0.0749 0.0749 0.5276 0.5276 1.3596 1.3596 1.4108 1.4108 1.5556 1.5556 11.9192 11.9192 12.8360 12.8360 14.8612 14.8612 15.6171 15.6171 k = 0.2500 0.5000 0.2500 ( 3656 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5368 -35.5368 -35.2522 -35.2522 -35.2484 -35.2484 -18.5603 -18.5603 -18.4192 -18.4192 -18.3465 -18.3465 -18.0572 -18.0572 -17.9454 -17.9454 -17.8860 -17.8860 -1.6923 -1.6923 -0.4655 -0.4655 -0.1876 -0.1876 -0.0796 -0.0796 0.0411 0.0411 0.5385 0.5385 1.3338 1.3338 1.3973 1.3973 1.5387 1.5387 11.8721 11.8721 12.7609 12.7609 14.9380 14.9380 15.6403 15.6403 k = 0.2414 0.5000 0.2414 ( 3648 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5365 -35.5365 -35.2521 -35.2521 -35.2480 -35.2480 -18.5641 -18.5641 -18.4223 -18.4223 -18.3463 -18.3463 -18.0600 -18.0600 -17.9462 -17.9462 -17.8809 -17.8809 -1.6542 -1.6542 -0.4526 -0.4526 -0.1607 -0.1607 -0.0664 -0.0664 0.0076 0.0076 0.5526 0.5526 1.3074 1.3074 1.3847 1.3847 1.5212 1.5212 11.8246 11.8246 12.6870 12.6870 15.0182 15.0182 15.6647 15.6647 k = 0.2328 0.5000 0.2328 ( 3640 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5363 -35.5363 -35.2520 -35.2520 -35.2477 -35.2477 -18.5681 -18.5681 -18.4252 -18.4252 -18.3460 -18.3460 -18.0627 -18.0627 -17.9473 -17.9473 -17.8758 -17.8758 -1.6156 -1.6156 -0.4391 -0.4391 -0.1340 -0.1340 -0.0581 -0.0581 -0.0239 -0.0239 0.5700 0.5700 1.2805 1.2805 1.3728 1.3728 1.5030 1.5030 11.7770 11.7770 12.6142 12.6142 15.1014 15.1014 15.6905 15.6905 k = 0.2241 0.5000 0.2241 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5361 -35.5361 -35.2519 -35.2519 -35.2474 -35.2474 -18.5723 -18.5723 -18.4278 -18.4278 -18.3456 -18.3456 -18.0653 -18.0653 -17.9486 -17.9486 -17.8707 -17.8707 -1.5766 -1.5766 -0.4249 -0.4249 -0.1095 -0.1095 -0.0654 -0.0654 -0.0404 -0.0404 0.5907 0.5907 1.2531 1.2531 1.3615 1.3615 1.4842 1.4842 11.7296 11.7296 12.5428 12.5428 15.1872 15.1872 15.7177 15.7177 k = 0.2155 0.5000 0.2155 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5359 -35.5359 -35.2518 -35.2518 -35.2471 -35.2471 -18.5767 -18.5767 -18.4301 -18.4301 -18.3451 -18.3451 -18.0678 -18.0678 -17.9501 -17.9501 -17.8657 -17.8657 -1.5375 -1.5375 -0.4101 -0.4101 -0.1090 -0.1090 -0.0707 -0.0707 -0.0379 -0.0379 0.6145 0.6145 1.2253 1.2253 1.3510 1.3510 1.4647 1.4647 11.6826 11.6826 12.4727 12.4727 15.2754 15.2754 15.7463 15.7463 k = 0.2069 0.5000 0.2069 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5357 -35.5357 -35.2517 -35.2517 -35.2468 -35.2468 -18.5812 -18.5812 -18.4321 -18.4321 -18.3446 -18.3446 -18.0701 -18.0701 -17.9518 -17.9518 -17.8607 -17.8607 -1.4980 -1.4980 -0.3947 -0.3947 -0.1381 -0.1381 -0.0569 -0.0569 -0.0274 -0.0274 0.6411 0.6411 1.1972 1.1972 1.3410 1.3410 1.4447 1.4447 11.6362 11.6362 12.4040 12.4040 15.3654 15.3654 15.7764 15.7764 k = 0.1983 0.5000 0.1983 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5356 -35.5356 -35.2516 -35.2516 -35.2465 -35.2465 -18.5860 -18.5860 -18.4338 -18.4338 -18.3439 -18.3439 -18.0723 -18.0723 -17.9538 -17.9538 -17.8558 -17.8558 -1.4584 -1.4584 -0.3787 -0.3787 -0.1708 -0.1708 -0.0545 -0.0545 -0.0043 -0.0043 0.6702 0.6702 1.1688 1.1688 1.3317 1.3317 1.4239 1.4239 11.5905 11.5905 12.3369 12.3369 15.4571 15.4571 15.8080 15.8080 k = 0.1897 0.5000 0.1897 ( 3640 PWs) bands (ev): -68.5656 -68.5656 -46.4734 -46.4734 -35.5354 -35.5354 -35.2515 -35.2515 -35.2462 -35.2462 -18.5908 -18.5908 -18.4352 -18.4352 -18.3432 -18.3432 -18.0743 -18.0743 -17.9560 -17.9560 -17.8510 -17.8510 -1.4187 -1.4187 -0.3622 -0.3622 -0.2036 -0.2036 -0.0590 -0.0590 0.0243 0.0243 0.7012 0.7012 1.1403 1.1403 1.3229 1.3229 1.4026 1.4026 11.5457 11.5457 12.2713 12.2713 15.5499 15.5499 15.8412 15.8412 k = 0.1810 0.5000 0.1810 ( 3644 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5353 -35.5353 -35.2514 -35.2514 -35.2459 -35.2459 -18.5958 -18.5958 -18.4364 -18.4364 -18.3423 -18.3423 -18.0763 -18.0763 -17.9584 -17.9584 -17.8462 -17.8462 -1.3789 -1.3789 -0.3451 -0.3451 -0.2362 -0.2362 -0.0672 -0.0672 0.0545 0.0545 0.7340 0.7340 1.1116 1.1116 1.3146 1.3146 1.3807 1.3807 11.5019 11.5019 12.2076 12.2076 15.6437 15.6437 15.8760 15.8760 k = 0.1724 0.5000 0.1724 ( 3648 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5351 -35.5351 -35.2514 -35.2514 -35.2457 -35.2457 -18.6008 -18.6008 -18.4372 -18.4372 -18.3414 -18.3414 -18.0781 -18.0781 -17.9609 -17.9609 -17.8416 -17.8416 -1.3391 -1.3391 -0.3276 -0.3276 -0.2680 -0.2680 -0.0781 -0.0781 0.0856 0.0856 0.7678 0.7678 1.0829 1.0829 1.3068 1.3068 1.3581 1.3581 11.4594 11.4594 12.1457 12.1457 15.7379 15.7379 15.9126 15.9126 k = 0.1638 0.5000 0.1638 ( 3658 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5350 -35.5350 -35.2514 -35.2514 -35.2455 -35.2455 -18.6059 -18.6059 -18.4379 -18.4379 -18.3405 -18.3405 -18.0798 -18.0798 -17.9636 -17.9636 -17.8371 -17.8371 -1.2992 -1.2992 -0.3106 -0.3106 -0.2983 -0.2983 -0.0913 -0.0913 0.1173 0.1173 0.8025 0.8025 1.0542 1.0542 1.2994 1.2994 1.3351 1.3351 11.4182 11.4182 12.0857 12.0857 15.8322 15.8322 15.9509 15.9509 k = 0.1552 0.5000 0.1552 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5348 -35.5348 -35.2512 -35.2512 -35.2451 -35.2451 -18.6108 -18.6108 -18.4383 -18.4383 -18.3393 -18.3393 -18.0814 -18.0814 -17.9664 -17.9664 -17.8327 -17.8327 -1.2594 -1.2594 -0.3301 -0.3301 -0.2905 -0.2905 -0.1064 -0.1064 0.1494 0.1494 0.8376 0.8376 1.0256 1.0256 1.2923 1.2923 1.3118 1.3118 11.3785 11.3785 12.0278 12.0278 15.9261 15.9261 15.9913 15.9913 k = 0.1466 0.5000 0.1466 ( 3638 PWs) bands (ev): -68.5656 -68.5656 -46.4735 -46.4735 -35.5346 -35.5346 -35.2511 -35.2511 -35.2449 -35.2449 -18.6158 -18.6158 -18.4385 -18.4385 -18.3381 -18.3381 -18.0828 -18.0828 -17.9694 -17.9694 -17.8285 -17.8285 -1.2196 -1.2196 -0.3592 -0.3592 -0.2720 -0.2720 -0.1233 -0.1233 0.1819 0.1819 0.8727 0.8727 0.9972 0.9972 1.2823 1.2823 1.2911 1.2911 11.3404 11.3404 11.9721 11.9721 16.0174 16.0174 16.0354 16.0354 k = 0.1379 0.5000 0.1379 ( 3654 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5345 -35.5345 -35.2511 -35.2511 -35.2447 -35.2447 -18.6207 -18.6207 -18.4387 -18.4387 -18.3370 -18.3370 -18.0841 -18.0841 -17.9724 -17.9724 -17.8244 -17.8244 -1.1800 -1.1800 -0.3873 -0.3873 -0.2531 -0.2531 -0.1417 -0.1417 0.2147 0.2147 0.9072 0.9072 0.9692 0.9692 1.2605 1.2605 1.2822 1.2822 11.3038 11.3038 11.9187 11.9187 16.0751 16.0751 16.1139 16.1139 k = 0.1293 0.5000 0.1293 ( 3650 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5344 -35.5344 -35.2510 -35.2510 -35.2445 -35.2445 -18.6255 -18.6255 -18.4386 -18.4386 -18.3357 -18.3357 -18.0853 -18.0853 -17.9755 -17.9755 -17.8206 -17.8206 -1.1405 -1.1405 -0.4141 -0.4141 -0.2340 -0.2340 -0.1614 -0.1614 0.2477 0.2477 0.9360 0.9360 0.9468 0.9468 1.2354 1.2354 1.2764 1.2764 11.2691 11.2691 11.8678 11.8678 16.1215 16.1215 16.2042 16.2042 k = 0.1207 0.5000 0.1207 ( 3646 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5342 -35.5342 -35.2509 -35.2509 -35.2442 -35.2442 -18.6301 -18.6301 -18.4384 -18.4384 -18.3343 -18.3343 -18.0864 -18.0864 -17.9786 -17.9786 -17.8169 -17.8169 -1.1012 -1.1012 -0.4396 -0.4396 -0.2153 -0.2153 -0.1818 -0.1818 0.2808 0.2808 0.9128 0.9128 0.9758 0.9758 1.2096 1.2096 1.2714 1.2714 11.2362 11.2362 11.8194 11.8194 16.1694 16.1694 16.2930 16.2930 k = 0.1121 0.5000 0.1121 ( 3634 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5341 -35.5341 -35.2508 -35.2508 -35.2440 -35.2440 -18.6345 -18.6345 -18.4380 -18.4380 -18.3329 -18.3329 -18.0874 -18.0874 -17.9818 -17.9818 -17.8134 -17.8134 -1.0621 -1.0621 -0.4638 -0.4638 -0.2085 -0.2085 -0.1917 -0.1917 0.3142 0.3142 0.8861 0.8861 1.0077 1.0077 1.1832 1.1832 1.2668 1.2668 11.2052 11.2052 11.7736 11.7736 16.2194 16.2194 16.3795 16.3795 k = 0.1034 0.5000 0.1034 ( 3634 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5339 -35.5339 -35.2507 -35.2507 -35.2438 -35.2438 -18.6387 -18.6387 -18.4377 -18.4377 -18.3315 -18.3315 -18.0883 -18.0883 -17.9848 -17.9848 -17.8101 -17.8101 -1.0233 -1.0233 -0.4864 -0.4864 -0.2298 -0.2298 -0.1747 -0.1747 0.3474 0.3474 0.8600 0.8600 1.0383 1.0383 1.1564 1.1564 1.2628 1.2628 11.1763 11.1763 11.7307 11.7307 16.2714 16.2714 16.4630 16.4630 k = 0.0948 0.5000 0.0948 ( 3614 PWs) bands (ev): -68.5656 -68.5656 -46.4736 -46.4736 -35.5337 -35.5337 -35.2505 -35.2505 -35.2435 -35.2435 -18.6427 -18.6427 -18.4372 -18.4372 -18.3301 -18.3301 -18.0890 -18.0890 -17.9879 -17.9879 -17.8070 -17.8070 -0.9848 -0.9848 -0.5075 -0.5075 -0.2539 -0.2539 -0.1560 -0.1560 0.3807 0.3807 0.8346 0.8346 1.0672 1.0672 1.1293 1.1293 1.2592 1.2592 11.1494 11.1494 11.6907 11.6907 16.3256 16.3256 16.5431 16.5431 k = 0.0862 0.5000 0.0862 ( 3614 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5336 -35.5336 -35.2505 -35.2505 -35.2433 -35.2433 -18.6464 -18.6464 -18.4368 -18.4368 -18.3288 -18.3288 -18.0898 -18.0898 -17.9908 -17.9908 -17.8042 -17.8042 -0.9467 -0.9467 -0.5269 -0.5269 -0.2793 -0.2793 -0.1376 -0.1376 0.4138 0.4138 0.8103 0.8103 1.0922 1.0922 1.1039 1.1039 1.2560 1.2560 11.1246 11.1246 11.6537 11.6537 16.3819 16.3819 16.6191 16.6191 k = 0.0776 0.5000 0.0776 ( 3614 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5335 -35.5335 -35.2504 -35.2504 -35.2432 -35.2432 -18.6499 -18.6499 -18.4364 -18.4364 -18.3274 -18.3274 -18.0904 -18.0904 -17.9936 -17.9936 -17.8016 -17.8016 -0.9089 -0.9089 -0.5447 -0.5447 -0.3056 -0.3056 -0.1198 -0.1198 0.4467 0.4467 0.7871 0.7871 1.0728 1.0728 1.1203 1.1203 1.2534 1.2534 11.1020 11.1020 11.6199 11.6199 16.4406 16.4406 16.6904 16.6904 k = 0.0690 0.5000 0.0690 ( 3610 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5334 -35.5334 -35.2504 -35.2504 -35.2430 -35.2430 -18.6530 -18.6530 -18.4359 -18.4359 -18.3262 -18.3262 -18.0909 -18.0909 -17.9962 -17.9962 -17.7993 -17.7993 -0.8716 -0.8716 -0.5607 -0.5607 -0.3327 -0.3327 -0.1027 -0.1027 0.4792 0.4792 0.7654 0.7654 1.0450 1.0450 1.1427 1.1427 1.2512 1.2512 11.0817 11.0817 11.5893 11.5893 16.5016 16.5016 16.7565 16.7565 k = 0.0603 0.5000 0.0603 ( 3618 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5334 -35.5334 -35.2504 -35.2504 -35.2430 -35.2430 -18.6558 -18.6558 -18.4356 -18.4356 -18.3251 -18.3251 -18.0914 -18.0914 -17.9986 -17.9986 -17.7972 -17.7972 -0.8347 -0.8347 -0.5750 -0.5750 -0.3606 -0.3606 -0.0867 -0.0867 0.5111 0.5111 0.7453 0.7453 1.0170 1.0170 1.1627 1.1627 1.2496 1.2496 11.0637 11.0637 11.5620 11.5620 16.5649 16.5649 16.8166 16.8166 k = 0.0517 0.5000 0.0517 ( 3618 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5333 -35.5333 -35.2503 -35.2503 -35.2429 -35.2429 -18.6583 -18.6583 -18.4352 -18.4352 -18.3240 -18.3240 -18.0917 -18.0917 -18.0008 -18.0008 -17.7954 -17.7954 -0.7985 -0.7985 -0.5874 -0.5874 -0.3892 -0.3892 -0.0721 -0.0721 0.5421 0.5421 0.7273 0.7273 0.9892 0.9892 1.1799 1.1799 1.2487 1.2487 11.0479 11.0479 11.5382 11.5382 16.6306 16.6306 16.8703 16.8703 k = 0.0431 0.5000 0.0431 ( 3612 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5333 -35.5333 -35.2503 -35.2503 -35.2427 -35.2427 -18.6604 -18.6604 -18.4348 -18.4348 -18.3230 -18.3230 -18.0921 -18.0921 -18.0026 -18.0026 -17.7938 -17.7938 -0.7629 -0.7629 -0.5979 -0.5979 -0.4183 -0.4183 -0.0590 -0.0590 0.5719 0.5719 0.7117 0.7117 0.9619 0.9619 1.1940 1.1940 1.2487 1.2487 11.0345 11.0345 11.5179 11.5179 16.6986 16.6986 16.9169 16.9169 k = 0.0345 0.5000 0.0345 ( 3612 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5332 -35.5332 -35.2503 -35.2503 -35.2426 -35.2426 -18.6622 -18.6622 -18.4345 -18.4345 -18.3222 -18.3222 -18.0923 -18.0923 -18.0042 -18.0042 -17.7926 -17.7926 -0.7282 -0.7282 -0.6064 -0.6064 -0.4479 -0.4479 -0.0478 -0.0478 0.5996 0.5996 0.6989 0.6989 0.9358 0.9358 1.2047 1.2047 1.2497 1.2497 11.0236 11.0236 11.5012 11.5012 16.7688 16.7688 16.9559 16.9559 k = 0.0259 0.5000 0.0259 ( 3612 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5332 -35.5332 -35.2503 -35.2503 -35.2426 -35.2426 -18.6635 -18.6635 -18.4343 -18.4343 -18.3216 -18.3216 -18.0925 -18.0925 -18.0055 -18.0055 -17.7916 -17.7916 -0.6949 -0.6949 -0.6127 -0.6127 -0.4774 -0.4774 -0.0387 -0.0387 0.6236 0.6236 0.6898 0.6898 0.9117 0.9117 1.2120 1.2120 1.2515 1.2515 11.0150 11.0150 11.4882 11.4882 16.8410 16.8410 16.9869 16.9869 k = 0.0172 0.5000 0.0172 ( 3612 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5332 -35.5332 -35.2502 -35.2502 -35.2425 -35.2425 -18.6645 -18.6645 -18.4341 -18.4341 -18.3211 -18.3211 -18.0926 -18.0926 -18.0064 -18.0064 -17.7909 -17.7909 -0.6644 -0.6644 -0.6164 -0.6164 -0.5062 -0.5062 -0.0320 -0.0320 0.6414 0.6414 0.6859 0.6859 0.8912 0.8912 1.2164 1.2164 1.2537 1.2537 11.0089 11.0089 11.4788 11.4788 16.9141 16.9141 17.0095 17.0095 k = 0.0086 0.5000 0.0086 ( 3596 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5331 -35.5331 -35.2502 -35.2502 -35.2424 -35.2424 -18.6651 -18.6651 -18.4339 -18.4339 -18.3207 -18.3207 -18.0927 -18.0927 -18.0070 -18.0070 -17.7904 -17.7904 -0.6416 -0.6416 -0.6149 -0.6149 -0.5315 -0.5315 -0.0279 -0.0279 0.6501 0.6501 0.6874 0.6874 0.8768 0.8768 1.2186 1.2186 1.2555 1.2555 11.0052 11.0052 11.4732 11.4732 16.9836 16.9836 17.0243 17.0243 k = 0.0000 0.5000-0.0000 ( 3588 PWs) bands (ev): -68.5657 -68.5657 -46.4736 -46.4736 -35.5330 -35.5330 -35.2501 -35.2501 -35.2423 -35.2423 -18.6653 -18.6653 -18.4339 -18.4339 -18.3206 -18.3206 -18.0927 -18.0927 -18.0072 -18.0072 -17.7903 -17.7903 -0.6346 -0.6346 -0.6099 -0.6099 -0.5439 -0.5439 -0.0265 -0.0265 0.6522 0.6522 0.6893 0.6893 0.8715 0.8715 1.2193 1.2193 1.2561 1.2561 11.0040 11.0040 11.4713 11.4713 17.0174 17.0174 17.0367 17.0367 k = 0.5000 0.5000-0.0000 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2461 -35.2461 -18.5562 -18.5562 -18.4203 -18.4203 -18.3454 -18.3454 -18.0782 -18.0782 -17.9151 -17.9151 -17.9004 -17.9004 -1.4929 -1.4929 -0.7553 -0.7553 -0.1903 -0.1903 0.4761 0.4761 0.5105 0.5105 0.5721 0.5721 0.6801 0.6801 0.6840 0.6840 1.7677 1.7677 12.6264 12.6264 13.2665 13.2665 13.2716 13.2716 15.4326 15.4326 k = 0.5000 0.5000 0.0122 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2462 -35.2462 -18.5562 -18.5562 -18.4202 -18.4202 -18.3454 -18.3454 -18.0781 -18.0781 -17.9152 -17.9152 -17.9005 -17.9005 -1.4949 -1.4949 -0.7551 -0.7551 -0.1884 -0.1884 0.4663 0.4663 0.4986 0.4986 0.5729 0.5729 0.6899 0.6899 0.6951 0.6951 1.7677 1.7677 12.6261 12.6261 13.2678 13.2678 13.2728 13.2728 15.4322 15.4322 k = 0.5000 0.5000 0.0244 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5367 -35.5367 -35.2541 -35.2541 -35.2462 -35.2462 -18.5560 -18.5560 -18.4199 -18.4199 -18.3454 -18.3454 -18.0776 -18.0776 -17.9154 -17.9154 -17.9007 -17.9007 -1.5008 -1.5008 -0.7544 -0.7544 -0.1829 -0.1829 0.4412 0.4412 0.4698 0.4698 0.5740 0.5740 0.7151 0.7151 0.7228 0.7228 1.7678 1.7678 12.6252 12.6252 13.2716 13.2716 13.2767 13.2767 15.4309 15.4309 k = 0.5000 0.5000 0.0366 ( 3636 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5368 -35.5368 -35.2542 -35.2542 -35.2463 -35.2463 -18.5557 -18.5557 -18.4193 -18.4193 -18.3454 -18.3454 -18.0769 -18.0769 -17.9158 -17.9158 -17.9012 -17.9012 -1.5105 -1.5105 -0.7534 -0.7534 -0.1740 -0.1740 0.4074 0.4074 0.4332 0.4332 0.5747 0.5747 0.7488 0.7488 0.7588 0.7588 1.7678 1.7678 12.6237 12.6237 13.2779 13.2779 13.2830 13.2830 15.4288 15.4288 k = 0.5000 0.5000 0.0488 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5368 -35.5368 -35.2541 -35.2541 -35.2463 -35.2463 -18.5552 -18.5552 -18.4186 -18.4186 -18.3453 -18.3453 -18.0759 -18.0759 -17.9164 -17.9164 -17.9019 -17.9019 -1.5238 -1.5238 -0.7520 -0.7520 -0.1617 -0.1617 0.3694 0.3694 0.3931 0.3931 0.5751 0.5751 0.7869 0.7869 0.7986 0.7986 1.7680 1.7680 12.6217 12.6217 13.2868 13.2868 13.2919 13.2919 15.4258 15.4258 k = 0.5000 0.5000 0.0610 ( 3628 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5368 -35.5368 -35.2541 -35.2541 -35.2464 -35.2464 -18.5546 -18.5546 -18.4176 -18.4176 -18.3453 -18.3453 -18.0746 -18.0746 -17.9171 -17.9171 -17.9028 -17.9028 -1.5403 -1.5403 -0.7501 -0.7501 -0.1463 -0.1463 0.3292 0.3292 0.3513 0.3513 0.5754 0.5754 0.8271 0.8271 0.8401 0.8401 1.7681 1.7681 12.6190 12.6190 13.2983 13.2983 13.3033 13.3033 15.4219 15.4219 k = 0.5000 0.5000 0.0732 ( 3620 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5368 -35.5368 -35.2541 -35.2541 -35.2465 -35.2465 -18.5538 -18.5538 -18.4164 -18.4164 -18.3452 -18.3452 -18.0731 -18.0731 -17.9179 -17.9179 -17.9038 -17.9038 -1.5599 -1.5599 -0.7479 -0.7479 -0.1282 -0.1282 0.2880 0.2880 0.3089 0.3089 0.5758 0.5758 0.8685 0.8685 0.8825 0.8825 1.7683 1.7683 12.6158 12.6158 13.3122 13.3122 13.3173 13.3173 15.4172 15.4172 k = 0.5000 0.5000 0.0854 ( 3620 PWs) bands (ev): -68.5656 -68.5656 -46.4733 -46.4733 -35.5369 -35.5369 -35.2541 -35.2541 -35.2467 -35.2467 -18.5530 -18.5530 -18.4150 -18.4150 -18.3452 -18.3452 -18.0713 -18.0713 -17.9190 -17.9190 -17.9050 -17.9050 -1.5822 -1.5822 -0.7453 -0.7453 -0.1077 -0.1077 0.2463 0.2463 0.2661 0.2661 0.5760 0.5760 0.9103 0.9103 0.9251 0.9251 1.7686 1.7686 12.6120 12.6120 13.3286 13.3286 13.3337 13.3337 15.4117 15.4117 k = 0.5000 0.5000 0.0976 ( 3612 PWs) bands (ev): -68.5656 -68.5656 -46.4732 -46.4732 -35.5369 -35.5369 -35.2540 -35.2540 -35.2467 -35.2467 -18.5520 -18.5520 -18.4135 -18.4135 -18.3450 -18.3450 -18.0692 -18.0692 -17.9201 -17.9201 -17.9064 -17.9064 -1.6068 -1.6068 -0.7423 -0.7423 -0.0851 -0.0851 0.2047 0.2047 0.2235 0.2235 0.5763 0.5763 0.9522 0.9522 0.9677 0.9677 1.7688 1.7688 12.6076 12.6076 13.3476 13.3476 13.3526 13.3526 15.4053 15.4053 k = 0.5000 0.5000 0.1098 ( 3612 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5370 -35.5370 -35.2540 -35.2540 -35.2469 -35.2469 -18.5509 -18.5509 -18.4117 -18.4117 -18.3449 -18.3449 -18.0669 -18.0669 -17.9214 -17.9214 -17.9080 -17.9080 -1.6334 -1.6334 -0.7390 -0.7390 -0.0609 -0.0609 0.1633 0.1633 0.1811 0.1811 0.5766 0.5766 0.9940 0.9940 1.0101 1.0101 1.7691 1.7691 12.6026 12.6026 13.3690 13.3690 13.3741 13.3741 15.3981 15.3981 k = 0.5000 0.5000 0.1220 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5371 -35.5371 -35.2540 -35.2540 -35.2471 -35.2471 -18.5497 -18.5497 -18.4098 -18.4098 -18.3448 -18.3448 -18.0644 -18.0644 -17.9228 -17.9228 -17.9097 -17.9097 -1.6617 -1.6617 -0.7353 -0.7353 -0.0356 -0.0356 0.1227 0.1227 0.1391 0.1391 0.5769 0.5769 1.0354 1.0354 1.0521 1.0521 1.7694 1.7694 12.5971 12.5971 13.3929 13.3929 13.3979 13.3979 15.3901 15.3901 k = 0.5000 0.5000 0.1341 ( 3608 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5371 -35.5371 -35.2540 -35.2540 -35.2473 -35.2473 -18.5485 -18.5485 -18.4076 -18.4076 -18.3447 -18.3447 -18.0616 -18.0616 -17.9244 -17.9244 -17.9116 -17.9116 -1.6914 -1.6914 -0.7313 -0.7313 -0.0105 -0.0105 0.0838 0.0838 0.0975 0.0975 0.5771 0.5771 1.0764 1.0764 1.0935 1.0935 1.7697 1.7697 12.5910 12.5910 13.4192 13.4192 13.4242 13.4242 15.3813 15.3813 k = 0.5000 0.5000 0.1463 ( 3620 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5373 -35.5373 -35.2540 -35.2540 -35.2477 -35.2477 -18.5471 -18.5471 -18.4054 -18.4054 -18.3447 -18.3447 -18.0587 -18.0587 -17.9261 -17.9261 -17.9136 -17.9136 -1.7221 -1.7221 -0.7271 -0.7271 0.0076 0.0076 0.0533 0.0533 0.0566 0.0566 0.5775 0.5775 1.1168 1.1168 1.1343 1.1343 1.7701 1.7701 12.5843 12.5843 13.4479 13.4479 13.4530 13.4530 15.3717 15.3717 k = 0.5000 0.5000 0.1585 ( 3616 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5374 -35.5374 -35.2540 -35.2540 -35.2479 -35.2479 -18.5457 -18.5457 -18.4029 -18.4029 -18.3445 -18.3445 -18.0556 -18.0556 -17.9279 -17.9279 -17.9158 -17.9158 -1.7537 -1.7537 -0.7226 -0.7226 -0.0093 -0.0093 0.0165 0.0165 0.0594 0.0594 0.5778 0.5778 1.1565 1.1565 1.1744 1.1744 1.7704 1.7704 12.5772 12.5772 13.4791 13.4791 13.4841 13.4841 15.3615 15.3615 k = 0.5000 0.5000 0.1707 ( 3616 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5375 -35.5375 -35.2540 -35.2540 -35.2481 -35.2481 -18.5442 -18.5442 -18.4003 -18.4003 -18.3443 -18.3443 -18.0523 -18.0523 -17.9298 -17.9298 -17.9181 -17.9181 -1.7859 -1.7859 -0.7179 -0.7179 -0.0445 -0.0445 -0.0229 -0.0229 0.0849 0.0849 0.5781 0.5781 1.1954 1.1954 1.2137 1.2137 1.7708 1.7708 12.5694 12.5694 13.5126 13.5126 13.5176 13.5176 15.3505 15.3505 k = 0.5000 0.5000 0.1829 ( 3624 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5377 -35.5377 -35.2540 -35.2540 -35.2485 -35.2485 -18.5426 -18.5426 -18.3976 -18.3976 -18.3441 -18.3441 -18.0489 -18.0489 -17.9318 -17.9318 -17.9206 -17.9206 -1.8185 -1.8185 -0.7129 -0.7129 -0.0815 -0.0815 -0.0615 -0.0615 0.1133 0.1133 0.5785 0.5785 1.2335 1.2335 1.2522 1.2522 1.7712 1.7712 12.5612 12.5612 13.5484 13.5484 13.5534 13.5534 15.3389 15.3389 k = 0.5000 0.5000 0.1951 ( 3624 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5378 -35.5378 -35.2540 -35.2540 -35.2487 -35.2487 -18.5410 -18.5410 -18.3948 -18.3948 -18.3438 -18.3438 -18.0454 -18.0454 -17.9339 -17.9339 -17.9231 -17.9231 -1.8512 -1.8512 -0.7078 -0.7078 -0.1182 -0.1182 -0.0991 -0.0991 0.1424 0.1424 0.5788 0.5788 1.2708 1.2708 1.2897 1.2897 1.7716 1.7716 12.5525 12.5525 13.5865 13.5865 13.5915 13.5915 15.3266 15.3266 k = 0.5000 0.5000 0.2073 ( 3624 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5379 -35.5379 -35.2540 -35.2540 -35.2490 -35.2490 -18.5394 -18.5394 -18.3918 -18.3918 -18.3435 -18.3435 -18.0417 -18.0417 -17.9360 -17.9360 -17.9258 -17.9258 -1.8838 -1.8838 -0.7025 -0.7025 -0.1542 -0.1542 -0.1357 -0.1357 0.1716 0.1716 0.5792 0.5792 1.3070 1.3070 1.3262 1.3262 1.7721 1.7721 12.5434 12.5434 13.6269 13.6269 13.6319 13.6319 15.3139 15.3139 k = 0.5000 0.5000 0.2195 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4732 -46.4732 -35.5381 -35.5381 -35.2540 -35.2540 -35.2493 -35.2493 -18.5377 -18.5377 -18.3888 -18.3888 -18.3432 -18.3432 -18.0380 -18.0380 -17.9383 -17.9383 -17.9286 -17.9286 -1.9163 -1.9163 -0.6971 -0.6971 -0.1894 -0.1894 -0.1713 -0.1713 0.2006 0.2006 0.5796 0.5796 1.3421 1.3421 1.3617 1.3617 1.7725 1.7725 12.5339 12.5339 13.6696 13.6696 13.6746 13.6746 15.3006 15.3006 k = 0.5000 0.5000 0.2317 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5382 -35.5382 -35.2540 -35.2540 -35.2496 -35.2496 -18.5360 -18.5360 -18.3856 -18.3856 -18.3429 -18.3429 -18.0342 -18.0342 -17.9406 -17.9406 -17.9314 -17.9314 -1.9483 -1.9483 -0.6917 -0.6917 -0.2235 -0.2235 -0.2057 -0.2057 0.2294 0.2294 0.5800 0.5800 1.3762 1.3762 1.3961 1.3961 1.7730 1.7730 12.5240 12.5240 13.7145 13.7145 13.7195 13.7195 15.2870 15.2870 k = 0.5000 0.5000 0.2439 ( 3632 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5383 -35.5383 -35.2540 -35.2540 -35.2499 -35.2499 -18.5343 -18.5343 -18.3824 -18.3824 -18.3425 -18.3425 -18.0304 -18.0304 -17.9429 -17.9429 -17.9343 -17.9343 -1.9799 -1.9799 -0.6861 -0.6861 -0.2565 -0.2565 -0.2390 -0.2390 0.2576 0.2576 0.5804 0.5804 1.4091 1.4091 1.4292 1.4292 1.7735 1.7735 12.5138 12.5138 13.7615 13.7615 13.7665 13.7665 15.2730 15.2730 k = 0.5000 0.5000 0.2561 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5385 -35.5385 -35.2540 -35.2540 -35.2503 -35.2503 -18.5327 -18.5327 -18.3792 -18.3792 -18.3422 -18.3422 -18.0266 -18.0266 -17.9453 -17.9453 -17.9373 -17.9373 -2.0108 -2.0108 -0.6806 -0.6806 -0.2883 -0.2883 -0.2711 -0.2711 0.2850 0.2850 0.5808 0.5808 1.4407 1.4407 1.4612 1.4612 1.7740 1.7740 12.5033 12.5033 13.8107 13.8107 13.8157 13.8157 15.2587 15.2587 k = 0.5000 0.5000 0.2683 ( 3656 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5387 -35.5387 -35.2541 -35.2541 -35.2506 -35.2506 -18.5310 -18.5310 -18.3759 -18.3759 -18.3418 -18.3418 -18.0228 -18.0228 -17.9476 -17.9476 -17.9403 -17.9403 -2.0409 -2.0409 -0.6751 -0.6751 -0.3189 -0.3189 -0.3020 -0.3020 0.3119 0.3119 0.5812 0.5812 1.4711 1.4711 1.4919 1.4919 1.7745 1.7745 12.4927 12.4927 13.8620 13.8620 13.8670 13.8670 15.2443 15.2443 k = 0.5000 0.5000 0.2805 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5388 -35.5388 -35.2540 -35.2540 -35.2509 -35.2509 -18.5293 -18.5293 -18.3726 -18.3726 -18.3412 -18.3412 -18.0190 -18.0190 -17.9500 -17.9500 -17.9433 -17.9433 -2.0701 -2.0701 -0.6696 -0.6696 -0.3482 -0.3482 -0.3315 -0.3315 0.3379 0.3379 0.5816 0.5816 1.5003 1.5003 1.5213 1.5213 1.7750 1.7750 12.4819 12.4819 13.9153 13.9153 13.9203 13.9203 15.2299 15.2299 k = 0.5000 0.5000 0.2927 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5389 -35.5389 -35.2540 -35.2540 -35.2511 -35.2511 -18.5277 -18.5277 -18.3693 -18.3693 -18.3407 -18.3407 -18.0153 -18.0153 -17.9524 -17.9524 -17.9463 -17.9463 -2.0983 -2.0983 -0.6642 -0.6642 -0.3762 -0.3762 -0.3596 -0.3596 0.3629 0.3629 0.5820 0.5820 1.5280 1.5280 1.5493 1.5493 1.7755 1.7755 12.4710 12.4710 13.9706 13.9706 13.9757 13.9757 15.2154 15.2154 k = 0.5000 0.5000 0.3049 ( 3652 PWs) bands (ev): -68.5655 -68.5655 -46.4731 -46.4731 -35.5390 -35.5390 -35.2540 -35.2540 -35.2514 -35.2514 -18.5261 -18.5261 -18.3660 -18.3660 -18.3402 -18.3402 -18.0116 -18.0116 -17.9548 -17.9548 -17.9493 -17.9493 -2.1254 -2.1254 -0.6589 -0.6589 -0.4029 -0.4029 -0.3864 -0.3864 0.3869 0.3869 0.5823 0.5823 1.5544 1.5544 1.5760 1.5760 1.7760 1.7760 12.4601 12.4601 14.0279 14.0279 14.0330 14.0330 15.2011 15.2011 k = 0.5000 0.5000 0.3171 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5391 -35.5391 -35.2539 -35.2539 -35.2516 -35.2516 -18.5244 -18.5244 -18.3627 -18.3627 -18.3396 -18.3396 -18.0080 -18.0080 -17.9571 -17.9571 -17.9523 -17.9523 -2.1512 -2.1512 -0.6537 -0.6537 -0.4281 -0.4281 -0.4117 -0.4117 0.4098 0.4098 0.5828 0.5828 1.5794 1.5794 1.6012 1.6012 1.7766 1.7766 12.4494 12.4494 14.0872 14.0872 14.0923 14.0923 15.1869 15.1869 k = 0.5000 0.5000 0.3293 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5392 -35.5392 -35.2539 -35.2539 -35.2519 -35.2519 -18.5230 -18.5230 -18.3595 -18.3595 -18.3390 -18.3390 -18.0046 -18.0046 -17.9593 -17.9593 -17.9552 -17.9552 -2.1758 -2.1758 -0.6487 -0.6487 -0.4518 -0.4518 -0.4356 -0.4356 0.4315 0.4315 0.5831 0.5831 1.6028 1.6028 1.6250 1.6250 1.7772 1.7772 12.4387 12.4387 14.1483 14.1483 14.1534 14.1534 15.1731 15.1731 k = 0.5000 0.5000 0.3415 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5393 -35.5393 -35.2539 -35.2539 -35.2522 -35.2522 -18.5215 -18.5215 -18.3564 -18.3564 -18.3384 -18.3384 -18.0013 -18.0013 -17.9615 -17.9615 -17.9580 -17.9580 -2.1991 -2.1991 -0.6439 -0.6439 -0.4741 -0.4741 -0.4579 -0.4579 0.4520 0.4520 0.5835 0.5835 1.6248 1.6248 1.6473 1.6473 1.7777 1.7777 12.4284 12.4284 14.2112 14.2112 14.2164 14.2164 15.1598 15.1598 k = 0.5000 0.5000 0.3537 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5394 -35.5394 -35.2539 -35.2539 -35.2524 -35.2524 -18.5202 -18.5202 -18.3533 -18.3533 -18.3379 -18.3379 -17.9981 -17.9981 -17.9636 -17.9636 -17.9608 -17.9608 -2.2209 -2.2209 -0.6394 -0.6394 -0.4949 -0.4949 -0.4788 -0.4788 0.4712 0.4712 0.5838 0.5838 1.6451 1.6451 1.6680 1.6680 1.7783 1.7783 12.4184 12.4184 14.2758 14.2758 14.2811 14.2811 15.1469 15.1469 k = 0.5000 0.5000 0.3659 ( 3636 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5395 -35.5395 -35.2538 -35.2538 -35.2527 -35.2527 -18.5189 -18.5189 -18.3505 -18.3505 -18.3373 -18.3373 -17.9952 -17.9952 -17.9656 -17.9656 -17.9634 -17.9634 -2.2412 -2.2412 -0.6352 -0.6352 -0.5141 -0.5141 -0.4980 -0.4980 0.4891 0.4891 0.5841 0.5841 1.6639 1.6639 1.6872 1.6872 1.7790 1.7790 12.4087 12.4087 14.3421 14.3421 14.3475 14.3475 15.1346 15.1346 k = 0.5000 0.5000 0.3780 ( 3628 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5396 -35.5396 -35.2538 -35.2538 -35.2528 -35.2528 -18.5177 -18.5177 -18.3477 -18.3477 -18.3367 -18.3367 -17.9924 -17.9924 -17.9675 -17.9675 -17.9658 -17.9658 -2.2599 -2.2599 -0.6312 -0.6312 -0.5318 -0.5318 -0.5155 -0.5155 0.5055 0.5055 0.5844 0.5844 1.6810 1.6810 1.7048 1.7048 1.7797 1.7797 12.3996 12.3996 14.4101 14.4101 14.4155 14.4155 15.1231 15.1231 k = 0.5000 0.5000 0.3902 ( 3620 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5396 -35.5396 -35.2538 -35.2538 -35.2530 -35.2530 -18.5166 -18.5166 -18.3452 -18.3452 -18.3361 -18.3361 -17.9898 -17.9898 -17.9693 -17.9693 -17.9682 -17.9682 -2.2770 -2.2770 -0.6277 -0.6277 -0.5478 -0.5478 -0.5314 -0.5314 0.5206 0.5206 0.5847 0.5847 1.6965 1.6965 1.7208 1.7208 1.7804 1.7804 12.3911 12.3911 14.4795 14.4795 14.4850 14.4850 15.1124 15.1124 k = 0.5000 0.5000 0.4024 ( 3612 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5397 -35.5397 -35.2537 -35.2537 -35.2531 -35.2531 -18.5156 -18.5156 -18.3428 -18.3428 -18.3356 -18.3356 -17.9875 -17.9875 -17.9709 -17.9709 -17.9703 -17.9703 -2.2924 -2.2924 -0.6245 -0.6245 -0.5622 -0.5622 -0.5456 -0.5456 0.5341 0.5341 0.5850 0.5850 1.7102 1.7102 1.7352 1.7352 1.7813 1.7813 12.3833 12.3833 14.5504 14.5504 14.5560 14.5560 15.1026 15.1026 k = 0.5000 0.5000 0.4146 ( 3604 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5397 -35.5397 -35.2537 -35.2537 -35.2531 -35.2531 -18.5147 -18.5147 -18.3407 -18.3407 -18.3350 -18.3350 -17.9854 -17.9854 -17.9724 -17.9724 -17.9722 -17.9722 -2.3061 -2.3061 -0.6217 -0.6217 -0.5749 -0.5749 -0.5581 -0.5581 0.5461 0.5461 0.5852 0.5852 1.7221 1.7221 1.7479 1.7479 1.7823 1.7823 12.3761 12.3761 14.6225 14.6225 14.6282 14.6282 15.0937 15.0937 k = 0.5000 0.5000 0.4268 ( 3604 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5397 -35.5397 -35.2537 -35.2537 -35.2533 -35.2533 -18.5140 -18.5140 -18.3388 -18.3388 -18.3346 -18.3346 -17.9836 -17.9836 -17.9739 -17.9739 -17.9737 -17.9737 -2.3181 -2.3181 -0.6195 -0.6195 -0.5860 -0.5860 -0.5688 -0.5688 0.5566 0.5566 0.5854 0.5854 1.7322 1.7322 1.7590 1.7590 1.7834 1.7834 12.3698 12.3698 14.6955 14.6955 14.7014 14.7014 15.0859 15.0859 k = 0.5000 0.5000 0.4390 ( 3604 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5398 -35.5398 -35.2537 -35.2537 -35.2534 -35.2534 -18.5133 -18.5133 -18.3372 -18.3372 -18.3342 -18.3342 -17.9821 -17.9821 -17.9754 -17.9754 -17.9748 -17.9748 -2.3283 -2.3283 -0.6179 -0.6179 -0.5954 -0.5954 -0.5776 -0.5776 0.5655 0.5655 0.5855 0.5855 1.7404 1.7404 1.7683 1.7683 1.7847 1.7847 12.3644 12.3644 14.7691 14.7691 14.7753 14.7753 15.0792 15.0792 k = 0.5000 0.5000 0.4512 ( 3616 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5399 -35.5399 -35.2538 -35.2538 -35.2535 -35.2535 -18.5128 -18.5128 -18.3359 -18.3359 -18.3339 -18.3339 -17.9809 -17.9809 -17.9765 -17.9765 -17.9757 -17.9757 -2.3367 -2.3367 -0.6168 -0.6168 -0.6032 -0.6032 -0.5844 -0.5844 0.5728 0.5728 0.5856 0.5856 1.7468 1.7468 1.7760 1.7760 1.7860 1.7860 12.3598 12.3598 14.8425 14.8425 14.8491 14.8491 15.0736 15.0736 k = 0.5000 0.5000 0.4634 ( 3624 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5400 -35.5400 -35.2539 -35.2539 -35.2536 -35.2536 -18.5125 -18.5125 -18.3349 -18.3349 -18.3337 -18.3337 -17.9802 -17.9802 -17.9772 -17.9772 -17.9765 -17.9765 -2.3432 -2.3432 -0.6165 -0.6165 -0.6092 -0.6092 -0.5894 -0.5894 0.5785 0.5785 0.5857 0.5857 1.7515 1.7515 1.7820 1.7820 1.7874 1.7874 12.3562 12.3562 14.9144 14.9144 14.9215 14.9215 15.0693 15.0693 k = 0.5000 0.5000 0.4756 ( 3628 PWs) bands (ev): -68.5655 -68.5655 -46.4729 -46.4729 -35.5400 -35.5400 -35.2539 -35.2539 -35.2537 -35.2537 -18.5122 -18.5122 -18.3341 -18.3341 -18.3335 -18.3335 -17.9799 -17.9799 -17.9775 -17.9775 -17.9770 -17.9770 -2.3479 -2.3479 -0.6166 -0.6166 -0.6135 -0.6135 -0.5926 -0.5926 0.5826 0.5826 0.5858 0.5858 1.7546 1.7546 1.7863 1.7863 1.7886 1.7886 12.3536 12.3536 14.9814 14.9814 14.9894 14.9894 15.0664 15.0664 k = 0.5000 0.5000 0.4878 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5402 -35.5402 -35.2539 -35.2539 -35.2539 -35.2539 -18.5121 -18.5121 -18.3337 -18.3337 -18.3336 -18.3336 -17.9799 -17.9799 -17.9775 -17.9775 -17.9773 -17.9773 -2.3508 -2.3508 -0.6169 -0.6169 -0.6161 -0.6161 -0.5943 -0.5943 0.5850 0.5850 0.5858 0.5858 1.7564 1.7564 1.7888 1.7888 1.7894 1.7894 12.3521 12.3521 15.0346 15.0346 15.0446 15.0446 15.0654 15.0654 k = 0.5000 0.5000 0.5000 ( 3648 PWs) bands (ev): -68.5655 -68.5655 -46.4730 -46.4730 -35.5402 -35.5402 -35.2539 -35.2539 -35.2539 -35.2539 -18.5120 -18.5120 -18.3335 -18.3335 -18.3335 -18.3335 -17.9800 -17.9800 -17.9774 -17.9774 -17.9774 -17.9774 -2.3517 -2.3517 -0.6170 -0.6170 -0.6170 -0.6170 -0.5948 -0.5948 0.5858 0.5858 0.5858 0.5858 1.7570 1.7570 1.7897 1.7897 1.7897 1.7897 12.3516 12.3516 15.0541 15.0541 15.0681 15.0681 15.0681 15.0681 Writing output data file NaMgF3.save init_run : 0.09s CPU 0.22s WALL ( 1 calls) electrons : 89.86s CPU 91.99s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.02s WALL ( 1 calls) potinit : 0.01s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 89.86s CPU 91.98s 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 : 0.01s CPU 0.01s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 316 calls) cegterg : 83.17s CPU 84.43s WALL ( 347 calls) Called by sum_band: Called by *egterg: h_psi : 43.20s CPU 44.50s WALL ( 5279 calls) s_psi : 0.81s CPU 0.88s WALL ( 5279 calls) g_psi : 0.14s CPU 0.12s WALL ( 4616 calls) cdiaghg : 37.12s CPU 36.52s WALL ( 4932 calls) cegterg:over : 2.97s CPU 3.09s WALL ( 4616 calls) cegterg:upda : 2.36s CPU 2.73s WALL ( 4616 calls) cegterg:last : 1.13s CPU 1.33s WALL ( 799 calls) cdiaghg:chol : 1.83s CPU 2.00s WALL ( 4932 calls) cdiaghg:inve : 1.35s CPU 1.39s WALL ( 4932 calls) cdiaghg:para : 2.18s CPU 2.28s WALL ( 9864 calls) Called by h_psi: h_psi:vloc : 40.21s CPU 41.62s WALL ( 5279 calls) h_psi:vnl : 2.87s CPU 2.75s WALL ( 5279 calls) add_vuspsi : 1.08s CPU 1.06s WALL ( 5279 calls) General routines calbec : 1.78s CPU 1.68s WALL ( 5279 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 37.88s CPU 39.25s WALL ( 498164 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.17s WALL ( 632 calls) Parallel routines fft_scatter : 14.34s CPU 14.76s WALL ( 498187 calls) PWSCF : 1m42.96s CPU 1m59.43s WALL This run was terminated on: 17:50: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=