Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:47:17 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: ./KMgF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 48 29 9 1520 720 119 Max 49 30 10 1525 732 123 Sum 1749 1069 325 54795 26145 4337 bravais-lattice index = 14 lattice parameter (alat) = 7.5323 a.u. unit-cell volume = 427.3421 (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 = 59.0000 Ry charge density cutoff = 386.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.532259 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients 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) K 9.00 39.09830 K( 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= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 54795 G-vectors FFT dimensions: ( 48, 48, 48) Smooth grid: 26145 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 184, 48) NL pseudopotentials 0.13 Mb ( 92, 90) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1522) G-vector shells 0.00 Mb ( 353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.54 Mb ( 184, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Check: negative/imaginary core charge= -0.000011 0.000000 The potential is recalculated from file : ./KMgF3.save/charge-density.dat Starting wfc are 50 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.8 secs Computing kpt #: 2 total cpu time spent up to now is 3.2 secs Computing kpt #: 3 total cpu time spent up to now is 3.5 secs Computing kpt #: 4 total cpu time spent up to now is 3.9 secs Computing kpt #: 5 total cpu time spent up to now is 4.4 secs Computing kpt #: 6 total cpu time spent up to now is 5.0 secs Computing kpt #: 7 total cpu time spent up to now is 5.7 secs Computing kpt #: 8 total cpu time spent up to now is 6.3 secs Computing kpt #: 9 total cpu time spent up to now is 6.9 secs Computing kpt #: 10 total cpu time spent up to now is 7.5 secs Computing kpt #: 11 total cpu time spent up to now is 8.1 secs Computing kpt #: 12 total cpu time spent up to now is 8.5 secs Computing kpt #: 13 total cpu time spent up to now is 9.1 secs Computing kpt #: 14 total cpu time spent up to now is 9.7 secs Computing kpt #: 15 total cpu time spent up to now is 10.2 secs Computing kpt #: 16 total cpu time spent up to now is 10.7 secs Computing kpt #: 17 total cpu time spent up to now is 11.3 secs Computing kpt #: 18 total cpu time spent up to now is 11.8 secs Computing kpt #: 19 total cpu time spent up to now is 12.4 secs Computing kpt #: 20 total cpu time spent up to now is 12.9 secs Computing kpt #: 21 total cpu time spent up to now is 13.4 secs Computing kpt #: 22 total cpu time spent up to now is 13.9 secs Computing kpt #: 23 total cpu time spent up to now is 14.4 secs Computing kpt #: 24 total cpu time spent up to now is 14.8 secs Computing kpt #: 25 total cpu time spent up to now is 15.3 secs Computing kpt #: 26 total cpu time spent up to now is 15.8 secs Computing kpt #: 27 total cpu time spent up to now is 16.2 secs Computing kpt #: 28 total cpu time spent up to now is 16.7 secs Computing kpt #: 29 total cpu time spent up to now is 17.1 secs Computing kpt #: 30 total cpu time spent up to now is 17.6 secs Computing kpt #: 31 total cpu time spent up to now is 18.1 secs Computing kpt #: 32 total cpu time spent up to now is 18.6 secs Computing kpt #: 33 total cpu time spent up to now is 19.1 secs Computing kpt #: 34 total cpu time spent up to now is 19.6 secs Computing kpt #: 35 total cpu time spent up to now is 20.0 secs Computing kpt #: 36 total cpu time spent up to now is 20.5 secs Computing kpt #: 37 total cpu time spent up to now is 20.9 secs Computing kpt #: 38 total cpu time spent up to now is 21.4 secs Computing kpt #: 39 total cpu time spent up to now is 21.8 secs Computing kpt #: 40 total cpu time spent up to now is 22.3 secs Computing kpt #: 41 total cpu time spent up to now is 22.8 secs Computing kpt #: 42 total cpu time spent up to now is 23.2 secs Computing kpt #: 43 total cpu time spent up to now is 23.7 secs Computing kpt #: 44 total cpu time spent up to now is 24.2 secs Computing kpt #: 45 total cpu time spent up to now is 24.7 secs Computing kpt #: 46 total cpu time spent up to now is 25.3 secs Computing kpt #: 47 total cpu time spent up to now is 25.7 secs Computing kpt #: 48 total cpu time spent up to now is 26.1 secs Computing kpt #: 49 total cpu time spent up to now is 26.5 secs Computing kpt #: 50 total cpu time spent up to now is 26.8 secs Computing kpt #: 51 total cpu time spent up to now is 27.1 secs Computing kpt #: 52 total cpu time spent up to now is 27.4 secs Computing kpt #: 53 total cpu time spent up to now is 27.7 secs Computing kpt #: 54 total cpu time spent up to now is 28.0 secs Computing kpt #: 55 total cpu time spent up to now is 28.3 secs Computing kpt #: 56 total cpu time spent up to now is 28.6 secs Computing kpt #: 57 total cpu time spent up to now is 28.9 secs Computing kpt #: 58 total cpu time spent up to now is 29.3 secs Computing kpt #: 59 total cpu time spent up to now is 29.6 secs Computing kpt #: 60 total cpu time spent up to now is 29.9 secs Computing kpt #: 61 total cpu time spent up to now is 30.2 secs Computing kpt #: 62 total cpu time spent up to now is 30.5 secs Computing kpt #: 63 total cpu time spent up to now is 30.8 secs Computing kpt #: 64 total cpu time spent up to now is 31.1 secs Computing kpt #: 65 total cpu time spent up to now is 31.4 secs Computing kpt #: 66 total cpu time spent up to now is 31.7 secs Computing kpt #: 67 total cpu time spent up to now is 32.0 secs Computing kpt #: 68 total cpu time spent up to now is 32.3 secs Computing kpt #: 69 total cpu time spent up to now is 32.6 secs Computing kpt #: 70 total cpu time spent up to now is 32.9 secs Computing kpt #: 71 total cpu time spent up to now is 33.3 secs Computing kpt #: 72 total cpu time spent up to now is 33.6 secs Computing kpt #: 73 total cpu time spent up to now is 33.9 secs Computing kpt #: 74 total cpu time spent up to now is 34.2 secs Computing kpt #: 75 total cpu time spent up to now is 34.5 secs Computing kpt #: 76 total cpu time spent up to now is 34.8 secs Computing kpt #: 77 total cpu time spent up to now is 35.1 secs Computing kpt #: 78 total cpu time spent up to now is 35.4 secs Computing kpt #: 79 total cpu time spent up to now is 35.8 secs Computing kpt #: 80 total cpu time spent up to now is 36.1 secs Computing kpt #: 81 total cpu time spent up to now is 36.4 secs Computing kpt #: 82 total cpu time spent up to now is 36.7 secs Computing kpt #: 83 total cpu time spent up to now is 37.0 secs Computing kpt #: 84 total cpu time spent up to now is 37.3 secs Computing kpt #: 85 total cpu time spent up to now is 37.6 secs Computing kpt #: 86 total cpu time spent up to now is 37.9 secs Computing kpt #: 87 total cpu time spent up to now is 38.2 secs Computing kpt #: 88 total cpu time spent up to now is 38.5 secs Computing kpt #: 89 total cpu time spent up to now is 38.9 secs Computing kpt #: 90 total cpu time spent up to now is 39.2 secs Computing kpt #: 91 total cpu time spent up to now is 39.5 secs Computing kpt #: 92 total cpu time spent up to now is 39.8 secs Computing kpt #: 93 total cpu time spent up to now is 40.1 secs Computing kpt #: 94 total cpu time spent up to now is 40.4 secs Computing kpt #: 95 total cpu time spent up to now is 40.7 secs Computing kpt #: 96 total cpu time spent up to now is 41.0 secs Computing kpt #: 97 total cpu time spent up to now is 41.3 secs Computing kpt #: 98 total cpu time spent up to now is 41.7 secs Computing kpt #: 99 total cpu time spent up to now is 42.0 secs Computing kpt #: 100 total cpu time spent up to now is 42.3 secs Computing kpt #: 101 total cpu time spent up to now is 42.6 secs Computing kpt #: 102 total cpu time spent up to now is 42.9 secs Computing kpt #: 103 total cpu time spent up to now is 43.2 secs Computing kpt #: 104 total cpu time spent up to now is 43.5 secs Computing kpt #: 105 total cpu time spent up to now is 43.8 secs Computing kpt #: 106 total cpu time spent up to now is 44.1 secs Computing kpt #: 107 total cpu time spent up to now is 44.4 secs Computing kpt #: 108 total cpu time spent up to now is 44.7 secs Computing kpt #: 109 total cpu time spent up to now is 45.0 secs Computing kpt #: 110 total cpu time spent up to now is 45.3 secs Computing kpt #: 111 total cpu time spent up to now is 45.7 secs Computing kpt #: 112 total cpu time spent up to now is 46.0 secs Computing kpt #: 113 total cpu time spent up to now is 46.3 secs Computing kpt #: 114 total cpu time spent up to now is 46.7 secs Computing kpt #: 115 total cpu time spent up to now is 47.0 secs Computing kpt #: 116 total cpu time spent up to now is 47.4 secs Computing kpt #: 117 total cpu time spent up to now is 47.8 secs Computing kpt #: 118 total cpu time spent up to now is 48.1 secs Computing kpt #: 119 total cpu time spent up to now is 48.5 secs Computing kpt #: 120 total cpu time spent up to now is 48.9 secs Computing kpt #: 121 total cpu time spent up to now is 49.5 secs Computing kpt #: 122 total cpu time spent up to now is 49.8 secs Computing kpt #: 123 total cpu time spent up to now is 50.2 secs Computing kpt #: 124 total cpu time spent up to now is 50.6 secs Computing kpt #: 125 total cpu time spent up to now is 50.9 secs Computing kpt #: 126 total cpu time spent up to now is 51.3 secs Computing kpt #: 127 total cpu time spent up to now is 51.7 secs Computing kpt #: 128 total cpu time spent up to now is 52.1 secs Computing kpt #: 129 total cpu time spent up to now is 52.4 secs Computing kpt #: 130 total cpu time spent up to now is 52.8 secs Computing kpt #: 131 total cpu time spent up to now is 53.2 secs Computing kpt #: 132 total cpu time spent up to now is 53.6 secs Computing kpt #: 133 total cpu time spent up to now is 54.0 secs Computing kpt #: 134 total cpu time spent up to now is 54.4 secs Computing kpt #: 135 total cpu time spent up to now is 54.9 secs Computing kpt #: 136 total cpu time spent up to now is 55.5 secs Computing kpt #: 137 total cpu time spent up to now is 55.9 secs Computing kpt #: 138 total cpu time spent up to now is 56.2 secs Computing kpt #: 139 total cpu time spent up to now is 56.6 secs Computing kpt #: 140 total cpu time spent up to now is 57.0 secs Computing kpt #: 141 total cpu time spent up to now is 57.3 secs Computing kpt #: 142 total cpu time spent up to now is 57.8 secs Computing kpt #: 143 total cpu time spent up to now is 58.5 secs Computing kpt #: 144 total cpu time spent up to now is 59.1 secs Computing kpt #: 145 total cpu time spent up to now is 59.8 secs Computing kpt #: 146 total cpu time spent up to now is 60.4 secs Computing kpt #: 147 total cpu time spent up to now is 60.9 secs Computing kpt #: 148 total cpu time spent up to now is 61.5 secs Computing kpt #: 149 total cpu time spent up to now is 61.8 secs Computing kpt #: 150 total cpu time spent up to now is 62.2 secs Computing kpt #: 151 total cpu time spent up to now is 62.6 secs Computing kpt #: 152 total cpu time spent up to now is 63.0 secs Computing kpt #: 153 total cpu time spent up to now is 63.4 secs Computing kpt #: 154 total cpu time spent up to now is 63.8 secs Computing kpt #: 155 total cpu time spent up to now is 64.2 secs Computing kpt #: 156 total cpu time spent up to now is 64.6 secs Computing kpt #: 157 total cpu time spent up to now is 64.9 secs Computing kpt #: 158 total cpu time spent up to now is 65.3 secs Computing kpt #: 159 total cpu time spent up to now is 65.7 secs Computing kpt #: 160 total cpu time spent up to now is 66.1 secs Computing kpt #: 161 total cpu time spent up to now is 66.5 secs Computing kpt #: 162 total cpu time spent up to now is 66.8 secs Computing kpt #: 163 total cpu time spent up to now is 67.2 secs Computing kpt #: 164 total cpu time spent up to now is 67.6 secs Computing kpt #: 165 total cpu time spent up to now is 68.0 secs Computing kpt #: 166 total cpu time spent up to now is 68.4 secs Computing kpt #: 167 total cpu time spent up to now is 68.8 secs Computing kpt #: 168 total cpu time spent up to now is 69.1 secs Computing kpt #: 169 total cpu time spent up to now is 69.5 secs Computing kpt #: 170 total cpu time spent up to now is 69.9 secs Computing kpt #: 171 total cpu time spent up to now is 70.3 secs Computing kpt #: 172 total cpu time spent up to now is 70.6 secs Computing kpt #: 173 total cpu time spent up to now is 70.9 secs Computing kpt #: 174 total cpu time spent up to now is 71.3 secs Computing kpt #: 175 total cpu time spent up to now is 71.6 secs Computing kpt #: 176 total cpu time spent up to now is 72.0 secs Computing kpt #: 177 total cpu time spent up to now is 72.3 secs Computing kpt #: 178 total cpu time spent up to now is 72.7 secs Computing kpt #: 179 total cpu time spent up to now is 73.0 secs Computing kpt #: 180 total cpu time spent up to now is 73.3 secs Computing kpt #: 181 total cpu time spent up to now is 73.7 secs Computing kpt #: 182 total cpu time spent up to now is 74.0 secs Computing kpt #: 183 total cpu time spent up to now is 74.4 secs Computing kpt #: 184 total cpu time spent up to now is 74.8 secs Computing kpt #: 185 total cpu time spent up to now is 75.2 secs Computing kpt #: 186 total cpu time spent up to now is 75.6 secs Computing kpt #: 187 total cpu time spent up to now is 75.9 secs Computing kpt #: 188 total cpu time spent up to now is 76.3 secs Computing kpt #: 189 total cpu time spent up to now is 76.7 secs Computing kpt #: 190 total cpu time spent up to now is 77.1 secs Computing kpt #: 191 total cpu time spent up to now is 77.5 secs Computing kpt #: 192 total cpu time spent up to now is 78.0 secs Computing kpt #: 193 total cpu time spent up to now is 78.4 secs Computing kpt #: 194 total cpu time spent up to now is 78.8 secs Computing kpt #: 195 total cpu time spent up to now is 79.2 secs Computing kpt #: 196 total cpu time spent up to now is 79.6 secs Computing kpt #: 197 total cpu time spent up to now is 80.0 secs Computing kpt #: 198 total cpu time spent up to now is 80.6 secs Computing kpt #: 199 total cpu time spent up to now is 81.0 secs Computing kpt #: 200 total cpu time spent up to now is 81.4 secs Computing kpt #: 201 total cpu time spent up to now is 82.1 secs Computing kpt #: 202 total cpu time spent up to now is 82.7 secs Computing kpt #: 203 total cpu time spent up to now is 83.4 secs Computing kpt #: 204 total cpu time spent up to now is 83.8 secs Computing kpt #: 205 total cpu time spent up to now is 84.2 secs Computing kpt #: 206 total cpu time spent up to now is 84.6 secs Computing kpt #: 207 total cpu time spent up to now is 85.0 secs Computing kpt #: 208 total cpu time spent up to now is 85.4 secs Computing kpt #: 209 total cpu time spent up to now is 85.7 secs Computing kpt #: 210 total cpu time spent up to now is 86.2 secs Computing kpt #: 211 total cpu time spent up to now is 86.8 secs Computing kpt #: 212 total cpu time spent up to now is 87.5 secs Computing kpt #: 213 total cpu time spent up to now is 88.4 secs Computing kpt #: 214 total cpu time spent up to now is 89.2 secs Computing kpt #: 215 total cpu time spent up to now is 89.8 secs Computing kpt #: 216 total cpu time spent up to now is 90.4 secs Computing kpt #: 217 total cpu time spent up to now is 90.8 secs Computing kpt #: 218 total cpu time spent up to now is 91.3 secs Computing kpt #: 219 total cpu time spent up to now is 91.7 secs Computing kpt #: 220 total cpu time spent up to now is 92.1 secs Computing kpt #: 221 total cpu time spent up to now is 92.5 secs Computing kpt #: 222 total cpu time spent up to now is 92.9 secs Computing kpt #: 223 total cpu time spent up to now is 93.3 secs Computing kpt #: 224 total cpu time spent up to now is 93.7 secs Computing kpt #: 225 total cpu time spent up to now is 94.1 secs Computing kpt #: 226 total cpu time spent up to now is 94.5 secs Computing kpt #: 227 total cpu time spent up to now is 94.9 secs Computing kpt #: 228 total cpu time spent up to now is 95.2 secs Computing kpt #: 229 total cpu time spent up to now is 95.5 secs Computing kpt #: 230 total cpu time spent up to now is 95.9 secs Computing kpt #: 231 total cpu time spent up to now is 96.2 secs Computing kpt #: 232 total cpu time spent up to now is 96.5 secs Computing kpt #: 233 total cpu time spent up to now is 96.9 secs Computing kpt #: 234 total cpu time spent up to now is 97.2 secs Computing kpt #: 235 total cpu time spent up to now is 97.5 secs Computing kpt #: 236 total cpu time spent up to now is 97.9 secs Computing kpt #: 237 total cpu time spent up to now is 98.2 secs Computing kpt #: 238 total cpu time spent up to now is 98.5 secs Computing kpt #: 239 total cpu time spent up to now is 98.9 secs Computing kpt #: 240 total cpu time spent up to now is 99.2 secs Computing kpt #: 241 total cpu time spent up to now is 99.5 secs Computing kpt #: 242 total cpu time spent up to now is 99.8 secs Computing kpt #: 243 total cpu time spent up to now is 100.1 secs Computing kpt #: 244 total cpu time spent up to now is 100.4 secs Computing kpt #: 245 total cpu time spent up to now is 100.7 secs Computing kpt #: 246 total cpu time spent up to now is 101.0 secs Computing kpt #: 247 total cpu time spent up to now is 101.3 secs Computing kpt #: 248 total cpu time spent up to now is 101.6 secs Computing kpt #: 249 total cpu time spent up to now is 101.9 secs Computing kpt #: 250 total cpu time spent up to now is 102.2 secs Computing kpt #: 251 total cpu time spent up to now is 102.5 secs Computing kpt #: 252 total cpu time spent up to now is 102.8 secs Computing kpt #: 253 total cpu time spent up to now is 103.1 secs Computing kpt #: 254 total cpu time spent up to now is 103.4 secs Computing kpt #: 255 total cpu time spent up to now is 103.6 secs Computing kpt #: 256 total cpu time spent up to now is 104.0 secs Computing kpt #: 257 total cpu time spent up to now is 104.3 secs Computing kpt #: 258 total cpu time spent up to now is 104.7 secs Computing kpt #: 259 total cpu time spent up to now is 105.1 secs Computing kpt #: 260 total cpu time spent up to now is 105.5 secs Computing kpt #: 261 total cpu time spent up to now is 105.8 secs Computing kpt #: 262 total cpu time spent up to now is 106.3 secs Computing kpt #: 263 total cpu time spent up to now is 106.7 secs Computing kpt #: 264 total cpu time spent up to now is 107.2 secs Computing kpt #: 265 total cpu time spent up to now is 107.6 secs Computing kpt #: 266 total cpu time spent up to now is 108.1 secs Computing kpt #: 267 total cpu time spent up to now is 108.4 secs Computing kpt #: 268 total cpu time spent up to now is 108.7 secs Computing kpt #: 269 total cpu time spent up to now is 109.0 secs Computing kpt #: 270 total cpu time spent up to now is 109.3 secs Computing kpt #: 271 total cpu time spent up to now is 109.6 secs Computing kpt #: 272 total cpu time spent up to now is 110.0 secs Computing kpt #: 273 total cpu time spent up to now is 110.3 secs Computing kpt #: 274 total cpu time spent up to now is 110.6 secs Computing kpt #: 275 total cpu time spent up to now is 110.9 secs Computing kpt #: 276 total cpu time spent up to now is 111.2 secs Computing kpt #: 277 total cpu time spent up to now is 111.5 secs Computing kpt #: 278 total cpu time spent up to now is 111.8 secs Computing kpt #: 279 total cpu time spent up to now is 112.1 secs Computing kpt #: 280 total cpu time spent up to now is 112.4 secs Computing kpt #: 281 total cpu time spent up to now is 112.7 secs Computing kpt #: 282 total cpu time spent up to now is 113.0 secs Computing kpt #: 283 total cpu time spent up to now is 113.3 secs Computing kpt #: 284 total cpu time spent up to now is 113.7 secs Computing kpt #: 285 total cpu time spent up to now is 114.0 secs Computing kpt #: 286 total cpu time spent up to now is 114.4 secs Computing kpt #: 287 total cpu time spent up to now is 114.7 secs Computing kpt #: 288 total cpu time spent up to now is 115.0 secs Computing kpt #: 289 total cpu time spent up to now is 115.3 secs Computing kpt #: 290 total cpu time spent up to now is 115.6 secs Computing kpt #: 291 total cpu time spent up to now is 115.9 secs Computing kpt #: 292 total cpu time spent up to now is 116.2 secs Computing kpt #: 293 total cpu time spent up to now is 116.5 secs Computing kpt #: 294 total cpu time spent up to now is 116.9 secs Computing kpt #: 295 total cpu time spent up to now is 117.2 secs Computing kpt #: 296 total cpu time spent up to now is 117.5 secs Computing kpt #: 297 total cpu time spent up to now is 117.9 secs Computing kpt #: 298 total cpu time spent up to now is 118.3 secs Computing kpt #: 299 total cpu time spent up to now is 118.7 secs Computing kpt #: 300 total cpu time spent up to now is 119.0 secs Computing kpt #: 301 total cpu time spent up to now is 119.4 secs Computing kpt #: 302 total cpu time spent up to now is 119.8 secs Computing kpt #: 303 total cpu time spent up to now is 120.2 secs Computing kpt #: 304 total cpu time spent up to now is 120.8 secs Computing kpt #: 305 total cpu time spent up to now is 121.4 secs Computing kpt #: 306 total cpu time spent up to now is 122.0 secs Computing kpt #: 307 total cpu time spent up to now is 122.4 secs ethr = 2.50E-08, avg # of iterations = 26.7 total cpu time spent up to now is 122.4 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6579 -34.6579 -34.6579 -34.6579 -22.8617 -22.8617 -17.3265 -17.3265 -16.6769 -16.6769 -16.6769 -16.6769 -6.5301 -6.5301 -6.2699 -6.2699 -6.2699 -6.2699 0.3754 0.3754 0.3754 0.3754 0.3864 0.3864 2.1439 2.1439 2.1439 2.1439 2.1732 2.1732 2.4119 2.4119 2.4792 2.4792 2.4792 2.4792 10.1018 10.1018 12.8683 12.8683 12.8683 12.8683 14.9914 14.9914 k = 0.0000 0.0125-0.0000 ( 3243 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6579 -34.6579 -34.6579 -34.6579 -22.8617 -22.8617 -17.3263 -17.3263 -16.6771 -16.6771 -16.6769 -16.6769 -6.5301 -6.5301 -6.2698 -6.2698 -6.2698 -6.2698 0.3754 0.3754 0.3755 0.3755 0.3865 0.3865 2.1435 2.1435 2.1436 2.1436 2.1729 2.1729 2.4112 2.4112 2.4780 2.4780 2.4789 2.4789 10.1047 10.1047 12.8697 12.8697 12.8700 12.8700 14.9922 14.9923 k = 0.0000 0.0250-0.0000 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6580 -34.6580 -34.6579 -34.6579 -22.8615 -22.8615 -17.3257 -17.3257 -16.6777 -16.6777 -16.6768 -16.6768 -6.5299 -6.5299 -6.2697 -6.2697 -6.2695 -6.2695 0.3757 0.3757 0.3760 0.3760 0.3870 0.3870 2.1424 2.1424 2.1425 2.1425 2.1718 2.1718 2.4089 2.4089 2.4746 2.4746 2.4779 2.4779 10.1133 10.1133 12.8741 12.8741 12.8753 12.8753 14.9946 14.9947 k = 0.0000 0.0375-0.0000 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6580 -34.6580 -34.6579 -34.6579 -22.8613 -22.8613 -17.3248 -17.3248 -16.6786 -16.6786 -16.6768 -16.6768 -6.5296 -6.5296 -6.2695 -6.2695 -6.2691 -6.2691 0.3763 0.3763 0.3769 0.3769 0.3878 0.3878 2.1406 2.1406 2.1408 2.1408 2.1700 2.1700 2.4048 2.4048 2.4691 2.4691 2.4762 2.4762 10.1275 10.1275 12.8814 12.8814 12.8840 12.8840 14.9985 14.9988 k = 0.0000 0.0500-0.0000 ( 3243 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6580 -34.6580 -34.6579 -34.6579 -22.8610 -22.8610 -17.3235 -17.3235 -16.6800 -16.6800 -16.6767 -16.6767 -6.5292 -6.5292 -6.2692 -6.2692 -6.2685 -6.2685 0.3772 0.3772 0.3782 0.3782 0.3890 0.3890 2.1381 2.1381 2.1384 2.1384 2.1675 2.1675 2.3988 2.3988 2.4620 2.4620 2.4739 2.4739 10.1474 10.1474 12.8916 12.8916 12.8961 12.8961 15.0035 15.0035 k = 0.0000 0.0625-0.0000 ( 3247 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6581 -34.6581 -34.6579 -34.6579 -22.8606 -22.8606 -17.3218 -17.3218 -16.6817 -16.6817 -16.6766 -16.6766 -6.5287 -6.5287 -6.2688 -6.2688 -6.2677 -6.2677 0.3782 0.3782 0.3797 0.3797 0.3905 0.3905 2.1348 2.1348 2.1353 2.1353 2.1643 2.1643 2.3902 2.3902 2.4537 2.4537 2.4710 2.4710 10.1729 10.1729 12.9046 12.9046 12.9116 12.9116 15.0101 15.0102 k = 0.0000 0.0750-0.0000 ( 3255 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6582 -34.6582 -34.6579 -34.6579 -22.8602 -22.8602 -17.3198 -17.3198 -16.6839 -16.6839 -16.6764 -16.6764 -6.5280 -6.5280 -6.2683 -6.2683 -6.2668 -6.2668 0.3794 0.3794 0.3816 0.3816 0.3924 0.3924 2.1308 2.1308 2.1316 2.1316 2.1605 2.1605 2.3784 2.3784 2.4450 2.4450 2.4675 2.4675 10.2038 10.2038 12.9203 12.9203 12.9304 12.9304 15.0181 15.0181 k = 0.0000 0.0875-0.0000 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9455 -34.9455 -34.6583 -34.6583 -34.6579 -34.6579 -22.8596 -22.8596 -17.3175 -17.3175 -16.6864 -16.6864 -16.6763 -16.6763 -6.5273 -6.5273 -6.2678 -6.2678 -6.2658 -6.2658 0.3809 0.3809 0.3839 0.3839 0.3946 0.3946 2.1262 2.1262 2.1272 2.1272 2.1560 2.1560 2.3633 2.3633 2.4363 2.4363 2.4633 2.4633 10.2400 10.2400 12.9388 12.9388 12.9523 12.9523 15.0275 15.0275 k = 0.0000 0.1000-0.0000 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9455 -34.9455 -34.6584 -34.6584 -34.6579 -34.6579 -22.8590 -22.8590 -17.3147 -17.3147 -16.6892 -16.6892 -16.6761 -16.6761 -6.5264 -6.5264 -6.2672 -6.2672 -6.2645 -6.2645 0.3827 0.3827 0.3865 0.3865 0.3973 0.3973 2.1210 2.1210 2.1222 2.1222 2.1510 2.1510 2.3447 2.3447 2.4281 2.4281 2.4587 2.4587 10.2814 10.2814 12.9598 12.9598 12.9773 12.9773 15.0381 15.0381 k = 0.0000 0.1125-0.0000 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9456 -34.9456 -34.6586 -34.6586 -34.6579 -34.6579 -22.8583 -22.8583 -17.3117 -17.3117 -16.6924 -16.6924 -16.6759 -16.6759 -6.5255 -6.5255 -6.2665 -6.2665 -6.2632 -6.2632 0.3847 0.3847 0.3893 0.3893 0.4003 0.4003 2.1151 2.1151 2.1166 2.1166 2.1453 2.1453 2.3226 2.3226 2.4201 2.4201 2.4535 2.4535 10.3279 10.3279 12.9832 12.9832 13.0052 13.0052 15.0501 15.0501 k = 0.0000 0.1250-0.0000 ( 3271 PWs) bands (ev): -67.9932 -67.9932 -34.9457 -34.9457 -34.6587 -34.6587 -34.6579 -34.6579 -22.8576 -22.8576 -17.3084 -17.3084 -16.6959 -16.6959 -16.6757 -16.6757 -6.5245 -6.5245 -6.2657 -6.2657 -6.2617 -6.2617 0.3870 0.3870 0.3924 0.3924 0.4036 0.4036 2.1087 2.1087 2.1104 2.1104 2.1391 2.1391 2.2974 2.2974 2.4124 2.4124 2.4478 2.4478 10.3793 10.3793 13.0090 13.0090 13.0357 13.0357 15.0632 15.0633 k = 0.0000 0.1375-0.0000 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9457 -34.9457 -34.6588 -34.6588 -34.6579 -34.6579 -22.8568 -22.8568 -17.3047 -17.3047 -16.6998 -16.6998 -16.6754 -16.6754 -6.5233 -6.5233 -6.2649 -6.2649 -6.2601 -6.2601 0.3897 0.3897 0.3959 0.3959 0.4073 0.4073 2.1018 2.1018 2.1037 2.1037 2.1324 2.1324 2.2695 2.2695 2.4047 2.4047 2.4417 2.4417 10.4353 10.4353 13.0371 13.0371 13.0688 13.0688 15.0776 15.0776 k = 0.0000 0.1500-0.0000 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9458 -34.9458 -34.6590 -34.6590 -34.6579 -34.6579 -22.8559 -22.8559 -17.3007 -17.3007 -16.7039 -16.7039 -16.6752 -16.6752 -6.5222 -6.5222 -6.2640 -6.2640 -6.2583 -6.2583 0.3927 0.3927 0.3996 0.3996 0.4114 0.4114 2.0945 2.0945 2.0965 2.0965 2.1253 2.1253 2.2391 2.2391 2.3971 2.3971 2.4351 2.4351 10.4959 10.4959 13.0672 13.0672 13.1041 13.1041 15.0931 15.0931 k = 0.0000 0.1625-0.0000 ( 3259 PWs) bands (ev): -67.9932 -67.9932 -34.9459 -34.9459 -34.6591 -34.6591 -34.6579 -34.6579 -22.8550 -22.8550 -17.2965 -17.2965 -16.7084 -16.7084 -16.6749 -16.6749 -6.5209 -6.5209 -6.2630 -6.2630 -6.2565 -6.2565 0.3962 0.3962 0.4035 0.4035 0.4157 0.4157 2.0867 2.0867 2.0888 2.0888 2.1178 2.1178 2.2066 2.2066 2.3893 2.3893 2.4281 2.4281 10.5607 10.5607 13.0992 13.0992 13.1415 13.1415 15.1096 15.1097 k = 0.0000 0.1750-0.0000 ( 3255 PWs) bands (ev): -67.9932 -67.9932 -34.9459 -34.9459 -34.6593 -34.6593 -34.6579 -34.6579 -22.8540 -22.8540 -17.2920 -17.2920 -16.7131 -16.7131 -16.6746 -16.6746 -6.5196 -6.5196 -6.2620 -6.2620 -6.2545 -6.2545 0.4001 0.4001 0.4077 0.4077 0.4203 0.4203 2.0785 2.0785 2.0807 2.0807 2.1099 2.1099 2.1721 2.1721 2.3815 2.3815 2.4209 2.4209 10.6297 10.6297 13.1329 13.1329 13.1805 13.1805 15.1272 15.1272 k = 0.0000 0.1875-0.0000 ( 3247 PWs) bands (ev): -67.9931 -67.9931 -34.9460 -34.9460 -34.6594 -34.6594 -34.6579 -34.6579 -22.8530 -22.8530 -17.2872 -17.2872 -16.7181 -16.7181 -16.6743 -16.6743 -6.5182 -6.5182 -6.2610 -6.2610 -6.2525 -6.2525 0.4044 0.4044 0.4121 0.4121 0.4252 0.4252 2.0700 2.0700 2.0722 2.0722 2.1016 2.1016 2.1361 2.1361 2.3736 2.3736 2.4134 2.4134 10.7025 10.7025 13.1682 13.1682 13.2209 13.2209 15.1457 15.1457 k = 0.0000 0.2000-0.0000 ( 3239 PWs) bands (ev): -67.9931 -67.9931 -34.9461 -34.9461 -34.6596 -34.6596 -34.6578 -34.6578 -22.8519 -22.8519 -17.2822 -17.2822 -16.7233 -16.7233 -16.6740 -16.6740 -6.5168 -6.5168 -6.2599 -6.2599 -6.2505 -6.2505 0.4092 0.4092 0.4166 0.4166 0.4303 0.4303 2.0612 2.0612 2.0632 2.0632 2.0931 2.0931 2.0987 2.0987 2.3656 2.3656 2.4057 2.4057 10.7790 10.7790 13.2049 13.2049 13.2622 13.2622 15.1651 15.1651 k = 0.0000 0.2125-0.0000 ( 3238 PWs) bands (ev): -67.9931 -67.9931 -34.9461 -34.9461 -34.6598 -34.6598 -34.6578 -34.6578 -22.8508 -22.8508 -17.2770 -17.2770 -16.7288 -16.7288 -16.6737 -16.6737 -6.5153 -6.5153 -6.2587 -6.2587 -6.2483 -6.2483 0.4145 0.4145 0.4213 0.4213 0.4355 0.4355 2.0523 2.0523 2.0523 2.0523 2.0617 2.0617 2.0844 2.0844 2.3575 2.3575 2.3977 2.3977 10.8589 10.8589 13.2427 13.2427 13.3040 13.3040 15.1853 15.1853 k = 0.0000 0.2250-0.0000 ( 3238 PWs) bands (ev): -67.9931 -67.9931 -34.9462 -34.9462 -34.6599 -34.6599 -34.6578 -34.6578 -22.8497 -22.8497 -17.2716 -17.2716 -16.7344 -16.7344 -16.6733 -16.6733 -6.5138 -6.5138 -6.2576 -6.2576 -6.2461 -6.2461 0.4204 0.4204 0.4261 0.4261 0.4410 0.4410 2.0191 2.0191 2.0431 2.0431 2.0459 2.0459 2.0754 2.0754 2.3493 2.3493 2.3896 2.3896 10.9420 10.9420 13.2815 13.2815 13.3458 13.3458 15.2061 15.2062 k = 0.0000 0.2375-0.0000 ( 3234 PWs) bands (ev): -67.9931 -67.9931 -34.9463 -34.9463 -34.6601 -34.6601 -34.6578 -34.6578 -22.8486 -22.8486 -17.2660 -17.2660 -16.7402 -16.7402 -16.6730 -16.6730 -6.5124 -6.5124 -6.2564 -6.2564 -6.2439 -6.2439 0.4266 0.4266 0.4310 0.4310 0.4466 0.4466 1.9788 1.9788 2.0340 2.0340 2.0360 2.0360 2.0664 2.0664 2.3411 2.3411 2.3813 2.3813 11.0281 11.0281 13.3209 13.3209 13.3871 13.3871 15.2276 15.2276 k = 0.0000 0.2500-0.0000 ( 3234 PWs) bands (ev): -67.9931 -67.9931 -34.9464 -34.9464 -34.6603 -34.6603 -34.6578 -34.6578 -22.8475 -22.8475 -17.2603 -17.2603 -16.7462 -16.7462 -16.6727 -16.6727 -6.5109 -6.5109 -6.2553 -6.2553 -6.2417 -6.2417 0.4336 0.4336 0.4360 0.4360 0.4523 0.4523 1.9377 1.9377 2.0247 2.0247 2.0263 2.0263 2.0573 2.0573 2.3329 2.3329 2.3731 2.3731 11.1169 11.1169 13.3609 13.3609 13.4273 13.4273 15.2495 15.2495 k = 0.0000 0.2625-0.0000 ( 3234 PWs) bands (ev): -67.9931 -67.9931 -34.9465 -34.9465 -34.6605 -34.6605 -34.6578 -34.6578 -22.8464 -22.8464 -17.2545 -17.2545 -16.7522 -16.7522 -16.6723 -16.6723 -6.5094 -6.5094 -6.2541 -6.2541 -6.2395 -6.2395 0.4410 0.4410 0.4411 0.4411 0.4582 0.4582 1.8962 1.8962 2.0154 2.0154 2.0166 2.0166 2.0481 2.0481 2.3248 2.3248 2.3648 2.3648 11.2082 11.2082 13.4011 13.4011 13.4657 13.4657 15.2717 15.2717 k = 0.0000 0.2750-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9466 -34.9466 -34.6607 -34.6607 -34.6578 -34.6578 -22.8453 -22.8453 -17.2486 -17.2486 -16.7584 -16.7584 -16.6720 -16.6720 -6.5079 -6.5079 -6.2529 -6.2529 -6.2372 -6.2372 0.4460 0.4460 0.4491 0.4491 0.4641 0.4641 1.8544 1.8544 2.0061 2.0061 2.0069 2.0069 2.0389 2.0389 2.3167 2.3167 2.3566 2.3566 11.3017 11.3017 13.4413 13.4413 13.5016 13.5016 15.2941 15.2942 k = 0.0000 0.2875-0.0000 ( 3242 PWs) bands (ev): -67.9931 -67.9931 -34.9467 -34.9467 -34.6609 -34.6609 -34.6578 -34.6578 -22.8442 -22.8442 -17.2426 -17.2426 -16.7646 -16.7646 -16.6717 -16.6717 -6.5064 -6.5064 -6.2517 -6.2517 -6.2350 -6.2350 0.4510 0.4510 0.4576 0.4576 0.4703 0.4703 1.8127 1.8127 1.9971 1.9971 1.9972 1.9972 2.0299 2.0299 2.3090 2.3090 2.3486 2.3486 11.3971 11.3971 13.4813 13.4813 13.5344 13.5344 15.3167 15.3167 k = 0.0000 0.3000-0.0000 ( 3242 PWs) bands (ev): -67.9931 -67.9931 -34.9468 -34.9468 -34.6611 -34.6611 -34.6578 -34.6578 -22.8431 -22.8431 -17.2366 -17.2366 -16.7708 -16.7708 -16.6714 -16.6714 -6.5050 -6.5050 -6.2506 -6.2506 -6.2329 -6.2329 0.4560 0.4560 0.4661 0.4661 0.4768 0.4768 1.7714 1.7714 1.9877 1.9877 1.9881 1.9881 2.0210 2.0210 2.3013 2.3013 2.3407 2.3407 11.4943 11.4943 13.5208 13.5208 13.5631 13.5631 15.3392 15.3392 k = 0.0000 0.3125-0.0000 ( 3242 PWs) bands (ev): -67.9931 -67.9931 -34.9468 -34.9468 -34.6613 -34.6613 -34.6578 -34.6578 -22.8421 -22.8421 -17.2307 -17.2307 -16.7770 -16.7770 -16.6711 -16.6711 -6.5036 -6.5036 -6.2494 -6.2494 -6.2308 -6.2308 0.4609 0.4609 0.4743 0.4743 0.4841 0.4841 1.7303 1.7303 1.9783 1.9783 1.9796 1.9796 2.0124 2.0124 2.2938 2.2938 2.3329 2.3329 11.5929 11.5929 13.5596 13.5596 13.5871 13.5871 15.3615 15.3615 k = 0.0000 0.3250-0.0000 ( 3242 PWs) bands (ev): -67.9931 -67.9931 -34.9469 -34.9469 -34.6614 -34.6614 -34.6578 -34.6578 -22.8410 -22.8410 -17.2248 -17.2248 -16.7832 -16.7832 -16.6708 -16.6708 -6.5023 -6.5023 -6.2483 -6.2483 -6.2287 -6.2287 0.4656 0.4656 0.4817 0.4817 0.4927 0.4927 1.6899 1.6899 1.9692 1.9692 1.9713 1.9713 2.0039 2.0039 2.2867 2.2867 2.3255 2.3255 11.6926 11.6926 13.5973 13.5973 13.6056 13.6056 15.3834 15.3834 k = 0.0000 0.3375-0.0000 ( 3258 PWs) bands (ev): -67.9931 -67.9931 -34.9470 -34.9470 -34.6616 -34.6616 -34.6578 -34.6578 -22.8401 -22.8401 -17.2189 -17.2189 -16.7892 -16.7892 -16.6705 -16.6705 -6.5010 -6.5010 -6.2473 -6.2473 -6.2268 -6.2268 0.4701 0.4701 0.4880 0.4880 0.5026 0.5026 1.6503 1.6503 1.9603 1.9603 1.9634 1.9634 1.9957 1.9957 2.2797 2.2797 2.3182 2.3182 11.7933 11.7933 13.6180 13.6180 13.6338 13.6338 15.4048 15.4048 k = 0.0000 0.3500-0.0000 ( 3258 PWs) bands (ev): -67.9931 -67.9931 -34.9471 -34.9471 -34.6618 -34.6618 -34.6578 -34.6578 -22.8391 -22.8391 -17.2132 -17.2132 -16.7951 -16.7951 -16.6702 -16.6702 -6.4998 -6.4998 -6.2463 -6.2463 -6.2249 -6.2249 0.4745 0.4745 0.4937 0.4937 0.5135 0.5135 1.6119 1.6119 1.9519 1.9519 1.9558 1.9558 1.9880 1.9880 2.2732 2.2732 2.3114 2.3114 11.8944 11.8944 13.6236 13.6236 13.6688 13.6688 15.4254 15.4254 k = 0.0000 0.3625-0.0000 ( 3274 PWs) bands (ev): -67.9931 -67.9931 -34.9472 -34.9472 -34.6620 -34.6620 -34.6578 -34.6578 -22.8382 -22.8382 -17.2077 -17.2077 -16.8008 -16.8008 -16.6699 -16.6699 -6.4986 -6.4986 -6.2453 -6.2453 -6.2231 -6.2231 0.4786 0.4786 0.4987 0.4987 0.5248 0.5248 1.5746 1.5746 1.9439 1.9439 1.9487 1.9487 1.9806 1.9806 2.2670 2.2670 2.3049 2.3049 11.9958 11.9958 13.6219 13.6219 13.7020 13.7020 15.4450 15.4450 k = 0.0000 0.3750-0.0000 ( 3274 PWs) bands (ev): -67.9931 -67.9931 -34.9473 -34.9473 -34.6621 -34.6621 -34.6578 -34.6578 -22.8374 -22.8374 -17.2024 -17.2024 -16.8063 -16.8063 -16.6697 -16.6697 -6.4975 -6.4975 -6.2444 -6.2444 -6.2215 -6.2215 0.4826 0.4826 0.5035 0.5035 0.5365 0.5365 1.5391 1.5391 1.9364 1.9364 1.9420 1.9420 1.9737 1.9737 2.2613 2.2613 2.2988 2.2988 12.0971 12.0971 13.6127 13.6127 13.7333 13.7333 15.4634 15.4634 k = 0.0000 0.3875-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9473 -34.9473 -34.6622 -34.6622 -34.6578 -34.6578 -22.8367 -22.8367 -17.1974 -17.1974 -16.8115 -16.8115 -16.6695 -16.6695 -6.4965 -6.4965 -6.2436 -6.2436 -6.2200 -6.2200 0.4862 0.4862 0.5079 0.5079 0.5483 0.5483 1.5055 1.5055 1.9293 1.9293 1.9359 1.9359 1.9673 1.9673 2.2560 2.2560 2.2932 2.2932 12.1979 12.1979 13.5957 13.5957 13.7624 13.7624 15.4802 15.4802 k = 0.0000 0.4000-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9474 -34.9474 -34.6624 -34.6624 -34.6578 -34.6578 -22.8360 -22.8360 -17.1928 -17.1928 -16.8163 -16.8163 -16.6693 -16.6693 -6.4956 -6.4956 -6.2428 -6.2428 -6.2186 -6.2186 0.4896 0.4896 0.5119 0.5119 0.5599 0.5599 1.4740 1.4740 1.9229 1.9229 1.9303 1.9303 1.9615 1.9615 2.2511 2.2511 2.2881 2.2881 12.2977 12.2977 13.5711 13.5711 13.7890 13.7890 15.4951 15.4951 k = 0.0000 0.4125-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6625 -34.6625 -34.6578 -34.6578 -22.8353 -22.8353 -17.1885 -17.1885 -16.8208 -16.8208 -16.6691 -16.6691 -6.4948 -6.4948 -6.2421 -6.2421 -6.2173 -6.2173 0.4926 0.4926 0.5155 0.5155 0.5712 0.5712 1.4450 1.4450 1.9172 1.9172 1.9253 1.9253 1.9562 1.9562 2.2468 2.2468 2.2836 2.2836 12.3961 12.3961 13.5391 13.5391 13.8130 13.8130 15.5080 15.5080 k = 0.0000 0.4250-0.0000 ( 3286 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6626 -34.6626 -34.6578 -34.6578 -22.8348 -22.8348 -17.1846 -17.1846 -16.8247 -16.8247 -16.6689 -16.6689 -6.4941 -6.4941 -6.2415 -6.2415 -6.2162 -6.2162 0.4953 0.4953 0.5186 0.5186 0.5819 0.5819 1.4188 1.4188 1.9121 1.9121 1.9210 1.9210 1.9516 1.9516 2.2430 2.2430 2.2795 2.2795 12.4924 12.4924 13.5003 13.5003 13.8342 13.8342 15.5191 15.5192 k = 0.0000 0.4375-0.0000 ( 3278 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6626 -34.6626 -34.6578 -34.6578 -22.8343 -22.8343 -17.1812 -17.1812 -16.8282 -16.8282 -16.6688 -16.6688 -6.4935 -6.4935 -6.2410 -6.2410 -6.2152 -6.2152 0.4976 0.4976 0.5214 0.5214 0.5916 0.5916 1.3958 1.3958 1.9077 1.9077 1.9173 1.9173 1.9476 1.9476 2.2398 2.2398 2.2761 2.2761 12.5856 12.5856 13.4554 13.4554 13.8525 13.8525 15.5286 15.5286 k = 0.0000 0.4500-0.0000 ( 3266 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6627 -34.6627 -34.6578 -34.6578 -22.8339 -22.8339 -17.1784 -17.1784 -16.8311 -16.8311 -16.6686 -16.6686 -6.4930 -6.4930 -6.2406 -6.2406 -6.2144 -6.2144 0.4996 0.4996 0.5238 0.5238 0.6002 0.6002 1.3764 1.3764 1.9041 1.9041 1.9143 1.9143 1.9444 1.9444 2.2371 2.2371 2.2732 2.2732 12.6747 12.6747 13.4058 13.4058 13.8676 13.8676 15.5365 15.5365 k = 0.0000 0.4625-0.0000 ( 3266 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6578 -34.6578 -22.8336 -22.8336 -17.1762 -17.1762 -16.8334 -16.8334 -16.6685 -16.6685 -6.4926 -6.4926 -6.2402 -6.2402 -6.2138 -6.2138 0.5011 0.5011 0.5255 0.5255 0.6072 0.6072 1.3608 1.3608 1.9012 1.9012 1.9118 1.9118 1.9418 1.9418 2.2350 2.2350 2.2710 2.2710 12.7572 12.7572 13.3537 13.3537 13.8795 13.8795 15.5426 15.5426 k = 0.0000 0.4750-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6627 -34.6627 -34.6577 -34.6577 -22.8334 -22.8334 -17.1745 -17.1745 -16.8351 -16.8351 -16.6684 -16.6684 -6.4923 -6.4923 -6.2400 -6.2400 -6.2134 -6.2134 0.5023 0.5023 0.5269 0.5269 0.6126 0.6126 1.3494 1.3494 1.8992 1.8992 1.9103 1.9103 1.9400 1.9400 2.2335 2.2335 2.2694 2.2694 12.8294 12.8294 13.3034 13.3034 13.8881 13.8881 15.5470 15.5470 k = 0.0000 0.4875-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6577 -34.6577 -22.8333 -22.8333 -17.1735 -17.1735 -16.8361 -16.8361 -16.6684 -16.6684 -6.4921 -6.4921 -6.2398 -6.2398 -6.2131 -6.2131 0.5029 0.5029 0.5276 0.5276 0.6159 0.6159 1.3425 1.3425 1.8980 1.8980 1.9093 1.9093 1.9388 1.9388 2.2326 2.2326 2.2684 2.2684 12.8827 12.8827 13.2630 13.2630 13.8933 13.8933 15.5496 15.5496 k = 0.0000 0.5000-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6577 -34.6577 -22.8332 -22.8332 -17.1732 -17.1732 -16.8365 -16.8365 -16.6684 -16.6684 -6.4921 -6.4921 -6.2398 -6.2398 -6.2130 -6.2130 0.5031 0.5031 0.5279 0.5279 0.6170 0.6170 1.3401 1.3401 1.8976 1.8976 1.9090 1.9090 1.9385 1.9385 2.2323 2.2323 2.2681 2.2681 12.9035 12.9035 13.2466 13.2466 13.8950 13.8950 15.5505 15.5505 k = 0.0000 0.5000-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6577 -34.6577 -22.8332 -22.8332 -17.1732 -17.1732 -16.8365 -16.8365 -16.6684 -16.6684 -6.4921 -6.4921 -6.2398 -6.2398 -6.2130 -6.2130 0.5031 0.5031 0.5279 0.5279 0.6170 0.6170 1.3401 1.3401 1.8976 1.8976 1.9090 1.9090 1.9385 1.9385 2.2323 2.2323 2.2681 2.2681 12.9035 12.9035 13.2466 13.2466 13.8950 13.8950 15.5505 15.5505 k = 0.0125 0.5000-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6577 -34.6577 -22.8332 -22.8332 -17.1730 -17.1730 -16.8365 -16.8365 -16.6685 -16.6685 -6.4922 -6.4922 -6.2399 -6.2399 -6.2131 -6.2131 0.4975 0.4975 0.5234 0.5234 0.6276 0.6276 1.3387 1.3387 1.8823 1.8823 1.9145 1.9145 1.9495 1.9495 2.2318 2.2318 2.2676 2.2676 12.9054 12.9054 13.2475 13.2475 13.8964 13.8964 15.5501 15.5501 k = 0.0250 0.5000-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6578 -34.6578 -22.8331 -22.8331 -17.1722 -17.1722 -16.8366 -16.8366 -16.6689 -16.6689 -6.4925 -6.4925 -6.2402 -6.2402 -6.2133 -6.2133 0.4783 0.4783 0.5201 0.5201 0.6518 0.6518 1.3343 1.3343 1.8610 1.8610 1.9159 1.9159 1.9735 1.9735 2.2304 2.2304 2.2662 2.2662 12.9111 12.9111 13.2501 13.2501 13.9008 13.9008 15.5485 15.5485 k = 0.0375 0.5000-0.0000 ( 3264 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6628 -34.6628 -34.6578 -34.6578 -22.8329 -22.8329 -17.1710 -17.1710 -16.8367 -16.8367 -16.6696 -16.6696 -6.4929 -6.4929 -6.2408 -6.2408 -6.2136 -6.2136 0.4507 0.4507 0.5207 0.5207 0.6813 0.6813 1.3271 1.3271 1.8405 1.8405 1.9151 1.9151 2.0014 2.0014 2.2281 2.2281 2.2639 2.2639 12.9206 12.9206 13.2546 13.2546 13.9080 13.9080 15.5452 15.5453 k = 0.0500 0.5000-0.0000 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6628 -34.6628 -34.6579 -34.6579 -22.8327 -22.8327 -17.1692 -17.1692 -16.8370 -16.8370 -16.6706 -16.6706 -6.4936 -6.4936 -6.2417 -6.2417 -6.2141 -6.2141 0.4204 0.4204 0.5231 0.5231 0.7128 0.7128 1.3169 1.3169 1.8220 1.8220 1.9135 1.9135 2.0310 2.0310 2.2248 2.2248 2.2607 2.2607 12.9339 12.9339 13.2607 13.2607 13.9181 13.9181 15.5403 15.5403 k = 0.0625 0.5000-0.0000 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9477 -34.9477 -34.6628 -34.6628 -34.6579 -34.6579 -22.8325 -22.8325 -17.1670 -17.1670 -16.8372 -16.8372 -16.6718 -16.6718 -6.4944 -6.4944 -6.2428 -6.2428 -6.2146 -6.2146 0.3891 0.3891 0.5268 0.5268 0.7454 0.7454 1.3040 1.3040 1.8059 1.8059 1.9111 1.9111 2.0615 2.0615 2.2205 2.2205 2.2566 2.2566 12.9509 12.9509 13.2685 13.2685 13.9310 13.9310 15.5339 15.5339 k = 0.0750 0.5000-0.0000 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9477 -34.9477 -34.6628 -34.6628 -34.6580 -34.6580 -22.8321 -22.8321 -17.1643 -17.1643 -16.8376 -16.8376 -16.6733 -16.6733 -6.4955 -6.4955 -6.2441 -6.2441 -6.2151 -6.2151 0.3573 0.3573 0.5314 0.5314 0.7784 0.7784 1.2884 1.2884 1.7922 1.7922 1.9082 1.9082 2.0926 2.0926 2.2151 2.2151 2.2518 2.2518 12.9715 12.9715 13.2779 13.2779 13.9468 13.9468 15.5262 15.5262 k = 0.0875 0.5000-0.0000 ( 3278 PWs) bands (ev): -67.9931 -67.9931 -34.9478 -34.9478 -34.6629 -34.6629 -34.6581 -34.6581 -22.8318 -22.8318 -17.1612 -17.1612 -16.8380 -16.8380 -16.6750 -16.6750 -6.4967 -6.4967 -6.2458 -6.2458 -6.2156 -6.2156 0.3256 0.3256 0.5370 0.5370 0.8117 0.8117 1.2704 1.2704 1.7810 1.7810 1.9048 1.9048 2.1239 2.1239 2.2088 2.2088 2.2462 2.2462 12.9958 12.9958 13.2889 13.2889 13.9654 13.9654 15.5174 15.5174 k = 0.1000 0.5000-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9478 -34.9478 -34.6629 -34.6629 -34.6581 -34.6581 -22.8313 -22.8313 -17.1575 -17.1575 -16.8384 -16.8384 -16.6770 -16.6770 -6.4981 -6.4981 -6.2478 -6.2478 -6.2162 -6.2162 0.2939 0.2939 0.5435 0.5435 0.8451 0.8451 1.2501 1.2501 1.7723 1.7723 1.9009 1.9009 2.1550 2.1550 2.2017 2.2017 2.2400 2.2400 13.0237 13.0237 13.3013 13.3013 13.9868 13.9868 15.5076 15.5076 k = 0.1125 0.5000-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9479 -34.9479 -34.6629 -34.6629 -34.6582 -34.6582 -22.8308 -22.8308 -17.1534 -17.1534 -16.8389 -16.8389 -16.6793 -16.6793 -6.4996 -6.4996 -6.2501 -6.2501 -6.2166 -6.2166 0.2626 0.2626 0.5508 0.5508 0.8784 0.8784 1.2278 1.2278 1.7659 1.7659 1.8965 1.8965 2.1824 2.1824 2.1970 2.1970 2.2333 2.2333 13.0550 13.0550 13.3151 13.3151 14.0109 14.0109 15.4969 15.4969 k = 0.1250 0.5000-0.0000 ( 3294 PWs) bands (ev): -67.9931 -67.9931 -34.9480 -34.9480 -34.6630 -34.6630 -34.6583 -34.6583 -22.8303 -22.8303 -17.1489 -17.1489 -16.8395 -16.8395 -16.6819 -16.6819 -6.5014 -6.5014 -6.2527 -6.2527 -6.2170 -6.2170 0.2315 0.2315 0.5588 0.5588 0.9116 0.9116 1.2039 1.2039 1.7615 1.7615 1.8917 1.8917 2.1807 2.1807 2.2189 2.2189 2.2273 2.2273 13.0896 13.0896 13.3301 13.3301 14.0378 14.0378 15.4857 15.4857 k = 0.1375 0.5000-0.0000 ( 3294 PWs) bands (ev): -67.9931 -67.9931 -34.9480 -34.9480 -34.6630 -34.6630 -34.6584 -34.6584 -22.8297 -22.8297 -17.1439 -17.1439 -16.8401 -16.8401 -16.6847 -16.6847 -6.5033 -6.5033 -6.2556 -6.2556 -6.2173 -6.2173 0.2008 0.2008 0.5677 0.5677 0.9447 0.9447 1.1786 1.1786 1.7591 1.7591 1.8865 1.8865 2.1704 2.1704 2.2176 2.2176 2.2513 2.2513 13.1276 13.1276 13.3462 13.3462 14.0674 14.0674 15.4739 15.4739 k = 0.1500 0.5000-0.0000 ( 3300 PWs) bands (ev): -67.9931 -67.9931 -34.9481 -34.9481 -34.6631 -34.6631 -34.6585 -34.6585 -22.8291 -22.8291 -17.1386 -17.1386 -16.8407 -16.8407 -16.6879 -16.6879 -6.5053 -6.5053 -6.2588 -6.2588 -6.2175 -6.2175 0.1705 0.1705 0.5774 0.5774 0.9774 0.9774 1.1524 1.1524 1.7584 1.7584 1.8809 1.8809 2.1585 2.1585 2.2096 2.2096 2.2816 2.2816 13.1686 13.1686 13.3632 13.3632 14.0996 14.0996 15.4619 15.4619 k = 0.1625 0.5000-0.0000 ( 3292 PWs) bands (ev): -67.9931 -67.9931 -34.9481 -34.9481 -34.6631 -34.6631 -34.6586 -34.6586 -22.8285 -22.8285 -17.1327 -17.1327 -16.8413 -16.8413 -16.6912 -16.6912 -6.5075 -6.5075 -6.2623 -6.2623 -6.2176 -6.2176 0.1408 0.1408 0.5879 0.5879 1.0099 1.0099 1.1256 1.1256 1.7591 1.7591 1.8751 1.8751 2.1455 2.1455 2.2010 2.2010 2.3118 2.3118 13.2126 13.2126 13.3811 13.3811 14.1345 14.1345 15.4498 15.4498 k = 0.1750 0.5000-0.0000 ( 3292 PWs) bands (ev): -67.9931 -67.9931 -34.9482 -34.9482 -34.6632 -34.6632 -34.6587 -34.6587 -22.8278 -22.8278 -17.1265 -17.1265 -16.8420 -16.8420 -16.6949 -16.6949 -6.5099 -6.5099 -6.2659 -6.2659 -6.2176 -6.2176 0.1117 0.1117 0.5991 0.5991 1.0412 1.0412 1.0992 1.0992 1.7611 1.7611 1.8690 1.8690 2.1314 2.1314 2.1918 2.1918 2.3414 2.3414 13.2595 13.2595 13.3997 13.3997 14.1719 14.1719 15.4378 15.4378 k = 0.1875 0.5000-0.0000 ( 3300 PWs) bands (ev): -67.9931 -67.9931 -34.9483 -34.9483 -34.6633 -34.6633 -34.6588 -34.6588 -22.8271 -22.8271 -17.1200 -17.1200 -16.8428 -16.8428 -16.6988 -16.6988 -6.5124 -6.5124 -6.2698 -6.2698 -6.2175 -6.2175 0.0832 0.0832 0.6109 0.6109 1.0602 1.0602 1.0843 1.0843 1.7642 1.7642 1.8626 1.8626 2.1164 2.1164 2.1822 2.1822 2.3703 2.3703 13.3089 13.3089 13.4187 13.4187 14.2118 14.2118 15.4261 15.4261 k = 0.2000 0.5000-0.0000 ( 3298 PWs) bands (ev): -67.9931 -67.9931 -34.9484 -34.9484 -34.6633 -34.6633 -34.6589 -34.6589 -22.8263 -22.8263 -17.1131 -17.1131 -16.8435 -16.8435 -16.7030 -16.7030 -6.5150 -6.5150 -6.2738 -6.2738 -6.2173 -6.2173 0.0554 0.0554 0.6235 0.6235 1.0388 1.0388 1.1096 1.1096 1.7682 1.7682 1.8560 1.8560 2.1005 2.1005 2.1722 2.1722 2.3985 2.3985 13.3609 13.3609 13.4381 13.4381 14.2541 14.2541 15.4150 15.4150 k = 0.2125 0.5000-0.0000 ( 3298 PWs) bands (ev): -67.9931 -67.9931 -34.9485 -34.9485 -34.6634 -34.6634 -34.6590 -34.6590 -22.8256 -22.8256 -17.1058 -17.1058 -16.8443 -16.8443 -16.7075 -16.7075 -6.5177 -6.5177 -6.2780 -6.2780 -6.2171 -6.2171 0.0284 0.0284 0.6365 0.6365 1.0118 1.0118 1.1403 1.1403 1.7730 1.7730 1.8493 1.8493 2.0839 2.0839 2.1618 2.1618 2.4260 2.4260 13.4150 13.4150 13.4577 13.4577 14.2988 14.2988 15.4045 15.4045 k = 0.2250 0.5000-0.0000 ( 3302 PWs) bands (ev): -67.9931 -67.9931 -34.9486 -34.9486 -34.6635 -34.6635 -34.6591 -34.6591 -22.8248 -22.8248 -17.0982 -17.0982 -16.8451 -16.8451 -16.7123 -16.7123 -6.5205 -6.5205 -6.2823 -6.2823 -6.2167 -6.2167 0.0020 0.0020 0.6502 0.6502 0.9845 0.9845 1.1712 1.1712 1.7783 1.7783 1.8424 1.8424 2.0665 2.0665 2.1509 2.1509 2.4526 2.4526 13.4706 13.4706 13.4778 13.4778 14.3458 14.3458 15.3949 15.3949 k = 0.2375 0.5000-0.0000 ( 3302 PWs) bands (ev): -67.9931 -67.9931 -34.9486 -34.9486 -34.6636 -34.6636 -34.6592 -34.6592 -22.8240 -22.8240 -17.0902 -17.0902 -16.8459 -16.8459 -16.7173 -16.7173 -6.5234 -6.5234 -6.2866 -6.2866 -6.2163 -6.2163 -0.0235 -0.0235 0.6644 0.6644 0.9575 0.9575 1.2018 1.2018 1.7842 1.7842 1.8355 1.8355 2.0486 2.0486 2.1396 2.1396 2.4783 2.4783 13.4964 13.4964 13.5293 13.5293 14.3950 14.3950 15.3863 15.3863 k = 0.2500 0.5000-0.0000 ( 3294 PWs) bands (ev): -67.9931 -67.9931 -34.9487 -34.9487 -34.6636 -34.6636 -34.6593 -34.6593 -22.8233 -22.8233 -17.0820 -17.0820 -16.8467 -16.8467 -16.7226 -16.7226 -6.5263 -6.5263 -6.2910 -6.2910 -6.2158 -6.2158 -0.0481 -0.0481 0.6791 0.6791 0.9310 0.9310 1.2320 1.2320 1.7903 1.7903 1.8287 1.8287 2.0302 2.0302 2.1280 2.1280 2.5031 2.5031 13.5155 13.5155 13.5886 13.5886 14.4463 14.4463 15.3789 15.3789 k = 0.2625 0.5000-0.0000 ( 3298 PWs) bands (ev): -67.9931 -67.9931 -34.9488 -34.9488 -34.6637 -34.6637 -34.6594 -34.6594 -22.8225 -22.8225 -17.0736 -17.0736 -16.8475 -16.8475 -16.7281 -16.7281 -6.5292 -6.5292 -6.2953 -6.2953 -6.2152 -6.2152 -0.0719 -0.0719 0.6942 0.6942 0.9051 0.9051 1.2618 1.2618 1.7965 1.7965 1.8220 1.8220 2.0112 2.0112 2.1159 2.1159 2.5269 2.5269 13.5340 13.5340 13.6490 13.6490 14.4995 14.4995 15.3727 15.3727 k = 0.2750 0.5000-0.0000 ( 3302 PWs) bands (ev): -67.9931 -67.9931 -34.9489 -34.9489 -34.6638 -34.6638 -34.6595 -34.6595 -22.8217 -22.8217 -17.0649 -17.0649 -16.8483 -16.8483 -16.7339 -16.7339 -6.5322 -6.5322 -6.2997 -6.2997 -6.2146 -6.2146 -0.0947 -0.0947 0.7096 0.7096 0.8800 0.8800 1.2912 1.2912 1.8023 1.8023 1.8160 1.8160 1.9919 1.9919 2.1035 2.1035 2.5496 2.5496 13.5519 13.5519 13.7103 13.7103 14.5546 14.5546 15.3679 15.3679 k = 0.2875 0.5000-0.0000 ( 3298 PWs) bands (ev): -67.9931 -67.9931 -34.9490 -34.9490 -34.6639 -34.6639 -34.6596 -34.6596 -22.8209 -22.8209 -17.0559 -17.0559 -16.8491 -16.8491 -16.7400 -16.7400 -6.5352 -6.5352 -6.3040 -6.3040 -6.2139 -6.2139 -0.1166 -0.1166 0.7253 0.7253 0.8557 0.8557 1.3200 1.3200 1.8042 1.8042 1.8141 1.8141 1.9725 1.9725 2.0909 2.0909 2.5714 2.5714 13.5690 13.5690 13.7720 13.7720 14.6114 14.6114 15.3646 15.3646 k = 0.3000 0.5000-0.0000 ( 3294 PWs) bands (ev): -67.9931 -67.9931 -34.9491 -34.9491 -34.6640 -34.6640 -34.6596 -34.6596 -22.8202 -22.8202 -17.0468 -17.0468 -16.8499 -16.8499 -16.7463 -16.7463 -6.5381 -6.5381 -6.3082 -6.3082 -6.2133 -6.2133 -0.1374 -0.1374 0.7412 0.7412 0.8325 0.8325 1.3484 1.3484 1.7995 1.7995 1.8189 1.8189 1.9528 1.9528 2.0778 2.0778 2.5920 2.5920 13.5852 13.5852 13.8338 13.8338 14.6697 14.6697 15.3626 15.3626 k = 0.3125 0.5000-0.0000 ( 3290 PWs) bands (ev): -67.9931 -67.9931 -34.9491 -34.9491 -34.6641 -34.6641 -34.6597 -34.6597 -22.8194 -22.8194 -17.0374 -17.0374 -16.8506 -16.8506 -16.7529 -16.7529 -6.5410 -6.5410 -6.3123 -6.3123 -6.2126 -6.2126 -0.1572 -0.1572 0.7571 0.7571 0.8103 0.8103 1.3761 1.3761 1.7935 1.7935 1.8252 1.8252 1.9333 1.9333 2.0644 2.0644 2.6115 2.6115 13.6003 13.6003 13.8952 13.8952 14.7292 14.7292 15.3621 15.3621 k = 0.3250 0.5000-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9492 -34.9492 -34.6642 -34.6642 -34.6597 -34.6597 -22.8187 -22.8187 -17.0280 -17.0280 -16.8514 -16.8514 -16.7597 -16.7597 -6.5438 -6.5438 -6.3162 -6.3162 -6.2118 -6.2118 -0.1759 -0.1759 0.7729 0.7729 0.7895 0.7895 1.4033 1.4033 1.7874 1.7874 1.8315 1.8315 1.9139 1.9139 2.0508 2.0508 2.6298 2.6298 13.6145 13.6145 13.9559 13.9559 14.7898 14.7898 15.3631 15.3631 k = 0.3375 0.5000-0.0000 ( 3282 PWs) bands (ev): -67.9931 -67.9931 -34.9493 -34.9493 -34.6643 -34.6643 -34.6598 -34.6598 -22.8180 -22.8180 -17.0184 -17.0184 -16.8521 -16.8521 -16.7668 -16.7668 -6.5465 -6.5465 -6.3200 -6.3200 -6.2111 -6.2111 -0.1935 -0.1935 0.7690 0.7690 0.7894 0.7894 1.4298 1.4298 1.7814 1.7814 1.8377 1.8377 1.8948 1.8948 2.0369 2.0369 2.6470 2.6470 13.6275 13.6275 14.0154 14.0154 14.8510 14.8510 15.3652 15.3652 k = 0.3500 0.5000-0.0000 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9493 -34.9493 -34.6644 -34.6644 -34.6598 -34.6598 -22.8174 -22.8174 -17.0087 -17.0087 -16.8527 -16.8527 -16.7740 -16.7740 -6.5492 -6.5492 -6.3236 -6.3236 -6.2104 -6.2104 -0.2098 -0.2098 0.7505 0.7505 0.8050 0.8050 1.4556 1.4556 1.7757 1.7757 1.8432 1.8432 1.8764 1.8764 2.0229 2.0229 2.6630 2.6630 13.6394 13.6394 14.0732 14.0732 14.9126 14.9126 15.3685 15.3685 k = 0.3625 0.5000-0.0000 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9494 -34.9494 -34.6645 -34.6645 -34.6598 -34.6598 -22.8167 -22.8167 -16.9989 -16.9989 -16.8534 -16.8534 -16.7815 -16.7815 -6.5517 -6.5517 -6.3270 -6.3270 -6.2097 -6.2097 -0.2251 -0.2251 0.7332 0.7332 0.8203 0.8203 1.4807 1.4807 1.7704 1.7704 1.8463 1.8463 1.8607 1.8607 2.0086 2.0086 2.6778 2.6778 13.6501 13.6501 14.1288 14.1288 14.9740 14.9740 15.3727 15.3727 k = 0.3750 0.5000-0.0000 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9494 -34.9494 -34.6646 -34.6646 -34.6599 -34.6599 -22.8162 -22.8162 -16.9891 -16.9891 -16.8540 -16.8540 -16.7892 -16.7892 -6.5540 -6.5540 -6.3302 -6.3302 -6.2091 -6.2091 -0.2391 -0.2391 0.7172 0.7172 0.8351 0.8351 1.5049 1.5049 1.7654 1.7654 1.8368 1.8368 1.8580 1.8580 1.9943 1.9943 2.6913 2.6913 13.6596 13.6596 14.1818 14.1818 15.0348 15.0348 15.3778 15.3778 k = 0.3875 0.5000-0.0000 ( 3270 PWs) bands (ev): -67.9931 -67.9931 -34.9495 -34.9495 -34.6647 -34.6647 -34.6599 -34.6599 -22.8156 -22.8156 -16.9792 -16.9792 -16.8545 -16.8545 -16.7970 -16.7970 -6.5562 -6.5562 -6.3331 -6.3331 -6.2084 -6.2084 -0.2519 -0.2519 0.7026 0.7026 0.8493 0.8493 1.5281 1.5281 1.7607 1.7607 1.8211 1.8211 1.8618 1.8618 1.9800 1.9800 2.7036 2.7036 13.6681 13.6681 14.2317 14.2317 15.0943 15.0943 15.3833 15.3833 k = 0.4000 0.5000-0.0000 ( 3266 PWs) bands (ev): -67.9931 -67.9931 -34.9495 -34.9495 -34.6647 -34.6647 -34.6600 -34.6600 -22.8151 -22.8151 -16.9695 -16.9695 -16.8550 -16.8550 -16.8050 -16.8050 -6.5582 -6.5582 -6.3358 -6.3358 -6.2078 -6.2078 -0.2634 -0.2634 0.6894 0.6894 0.8627 0.8627 1.5504 1.5504 1.7565 1.7565 1.8057 1.8057 1.8660 1.8660 1.9659 1.9659 2.7146 2.7146 13.6754 13.6754 14.2780 14.2780 15.1518 15.1518 15.3893 15.3893 k = 0.4125 0.5000-0.0000 ( 3266 PWs) bands (ev): -67.9931 -67.9931 -34.9496 -34.9496 -34.6648 -34.6648 -34.6600 -34.6600 -22.8147 -22.8147 -16.9598 -16.9598 -16.8555 -16.8555 -16.8131 -16.8131 -6.5600 -6.5600 -6.3382 -6.3382 -6.2073 -6.2073 -0.2736 -0.2736 0.6777 0.6777 0.8751 0.8751 1.5714 1.5714 1.7528 1.7528 1.7914 1.7914 1.8697 1.8697 1.9522 1.9522 2.7244 2.7244 13.6817 13.6817 14.3202 14.3202 15.2064 15.2064 15.3953 15.3953 k = 0.4250 0.5000-0.0000 ( 3270 PWs) bands (ev): -67.9931 -67.9931 -34.9496 -34.9496 -34.6649 -34.6649 -34.6600 -34.6600 -22.8143 -22.8143 -16.9503 -16.9503 -16.8559 -16.8559 -16.8211 -16.8211 -6.5616 -6.5616 -6.3403 -6.3403 -6.2068 -6.2068 -0.2825 -0.2825 0.6675 0.6675 0.8863 0.8863 1.5910 1.5910 1.7496 1.7496 1.7785 1.7785 1.8727 1.8727 1.9390 1.9390 2.7328 2.7328 13.6870 13.6870 14.3579 14.3579 15.2571 15.2571 15.4011 15.4011 k = 0.4375 0.5000-0.0000 ( 3262 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6649 -34.6649 -34.6600 -34.6600 -22.8140 -22.8140 -16.9410 -16.9410 -16.8562 -16.8562 -16.8292 -16.8292 -6.5629 -6.5629 -6.3421 -6.3421 -6.2064 -6.2064 -0.2900 -0.2900 0.6589 0.6589 0.8963 0.8963 1.6088 1.6088 1.7469 1.7469 1.7674 1.7674 1.8749 1.8749 1.9270 1.9270 2.7400 2.7400 13.6914 13.6914 14.3906 14.3906 15.3030 15.3030 15.4067 15.4067 k = 0.4500 0.5000-0.0000 ( 3262 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6650 -34.6650 -34.6600 -34.6600 -22.8137 -22.8137 -16.9322 -16.9322 -16.8565 -16.8565 -16.8370 -16.8370 -6.5640 -6.5640 -6.3436 -6.3436 -6.2060 -6.2060 -0.2962 -0.2962 0.6518 0.6518 0.9047 0.9047 1.6244 1.6244 1.7446 1.7446 1.7580 1.7580 1.8760 1.8760 1.9166 1.9166 2.7459 2.7459 13.6949 13.6949 14.4180 14.4180 15.3427 15.3427 15.4117 15.4117 k = 0.4625 0.5000-0.0000 ( 3260 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6650 -34.6650 -34.6600 -34.6600 -22.8135 -22.8135 -16.9240 -16.9240 -16.8567 -16.8567 -16.8443 -16.8443 -6.5649 -6.5649 -6.3447 -6.3447 -6.2058 -6.2058 -0.3010 -0.3010 0.6462 0.6462 0.9114 0.9114 1.6374 1.6374 1.7428 1.7428 1.7509 1.7509 1.8756 1.8756 1.9087 1.9087 2.7505 2.7505 13.6976 13.6976 14.4396 14.4396 15.3748 15.3748 15.4162 15.4162 k = 0.4750 0.5000-0.0000 ( 3264 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6650 -34.6650 -34.6601 -34.6601 -22.8134 -22.8134 -16.9171 -16.9171 -16.8569 -16.8569 -16.8506 -16.8506 -6.5656 -6.5656 -6.3456 -6.3456 -6.2056 -6.2056 -0.3045 -0.3045 0.6422 0.6422 0.9163 0.9163 1.6472 1.6472 1.7411 1.7411 1.7462 1.7462 1.8741 1.8741 1.9036 1.9036 2.7538 2.7538 13.6995 13.6995 14.4553 14.4553 15.3978 15.3978 15.4204 15.4204 k = 0.4875 0.5000-0.0000 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6651 -34.6651 -34.6601 -34.6601 -22.8133 -22.8133 -16.9122 -16.9122 -16.8571 -16.8571 -16.8551 -16.8551 -6.5660 -6.5660 -6.3461 -6.3461 -6.2055 -6.2055 -0.3066 -0.3066 0.6397 0.6397 0.9193 0.9193 1.6533 1.6533 1.7395 1.7395 1.7441 1.7441 1.8722 1.8722 1.9010 1.9010 2.7558 2.7558 13.7006 13.7006 14.4648 14.4648 15.4101 15.4101 15.4249 15.4249 k = 0.5000 0.5000-0.0000 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6651 -34.6651 -34.6601 -34.6601 -22.8132 -22.8132 -16.9104 -16.9104 -16.8575 -16.8575 -16.8565 -16.8565 -6.5661 -6.5661 -6.3462 -6.3462 -6.2054 -6.2054 -0.3073 -0.3073 0.6389 0.6389 0.9203 0.9203 1.6554 1.6554 1.7388 1.7388 1.7436 1.7436 1.8714 1.8714 1.9003 1.9003 2.7564 2.7564 13.7009 13.7009 14.4680 14.4680 15.4132 15.4132 15.4274 15.4274 k = 0.5000 0.5000-0.0000 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6651 -34.6651 -34.6601 -34.6601 -22.8132 -22.8132 -16.9104 -16.9104 -16.8575 -16.8575 -16.8565 -16.8565 -6.5661 -6.5661 -6.3462 -6.3462 -6.2054 -6.2054 -0.3073 -0.3073 0.6389 0.6389 0.9203 0.9203 1.6554 1.6554 1.7388 1.7388 1.7436 1.7436 1.8714 1.8714 1.9003 1.9003 2.7564 2.7564 13.7009 13.7009 14.4680 14.4680 15.4132 15.4132 15.4274 15.4274 k = 0.4911 0.4911-0.0000 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6651 -34.6651 -34.6601 -34.6601 -22.8133 -22.8133 -16.9122 -16.9122 -16.8570 -16.8570 -16.8552 -16.8552 -6.5660 -6.5660 -6.3461 -6.3461 -6.2055 -6.2055 -0.3066 -0.3066 0.6397 0.6397 0.9192 0.9192 1.6532 1.6532 1.7395 1.7395 1.7441 1.7441 1.8722 1.8722 1.9010 1.9010 2.7557 2.7557 13.7005 13.7005 14.4647 14.4647 15.4103 15.4103 15.4245 15.4245 k = 0.4821 0.4821-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6650 -34.6650 -34.6601 -34.6601 -22.8134 -22.8134 -16.9173 -16.9173 -16.8565 -16.8565 -16.8509 -16.8509 -6.5656 -6.5656 -6.3456 -6.3456 -6.2056 -6.2056 -0.3044 -0.3044 0.6422 0.6422 0.9162 0.9162 1.6470 1.6470 1.7412 1.7412 1.7462 1.7462 1.8742 1.8742 1.9036 1.9036 2.7538 2.7538 13.6993 13.6993 14.4551 14.4551 15.4014 15.4014 15.4164 15.4164 k = 0.4732 0.4732-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6650 -34.6650 -34.6601 -34.6601 -22.8135 -22.8135 -16.9244 -16.9244 -16.8558 -16.8558 -16.8449 -16.8449 -6.5649 -6.5649 -6.3447 -6.3447 -6.2058 -6.2058 -0.3009 -0.3009 0.6463 0.6463 0.9112 0.9112 1.6370 1.6370 1.7430 1.7430 1.7508 1.7508 1.8760 1.8760 1.9086 1.9086 2.7505 2.7505 13.6969 13.6969 14.4393 14.4393 15.3863 15.3863 15.4039 15.4039 k = 0.4643 0.4643-0.0000 ( 3271 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6650 -34.6650 -34.6600 -34.6600 -22.8137 -22.8137 -16.9329 -16.9329 -16.8548 -16.8548 -16.8379 -16.8379 -6.5640 -6.5640 -6.3435 -6.3435 -6.2061 -6.2061 -0.2961 -0.2961 0.6521 0.6521 0.9043 0.9043 1.6237 1.6237 1.7451 1.7451 1.7579 1.7579 1.8767 1.8767 1.9164 1.9164 2.7458 2.7458 13.6927 13.6927 14.4179 14.4179 15.3658 15.3658 15.3875 15.3875 k = 0.4554 0.4554-0.0000 ( 3259 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6649 -34.6649 -34.6600 -34.6600 -22.8140 -22.8140 -16.9422 -16.9422 -16.8536 -16.8536 -16.8306 -16.8306 -6.5629 -6.5629 -6.3420 -6.3420 -6.2064 -6.2064 -0.2899 -0.2899 0.6595 0.6595 0.8958 0.8958 1.6076 1.6076 1.7478 1.7478 1.7672 1.7672 1.8762 1.8762 1.9266 1.9266 2.7400 2.7400 13.6860 13.6860 14.3916 14.3916 15.3415 15.3415 15.3672 15.3672 k = 0.4464 0.4464-0.0000 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9496 -34.9496 -34.6649 -34.6649 -34.6600 -34.6600 -22.8144 -22.8144 -16.9520 -16.9520 -16.8521 -16.8521 -16.8232 -16.8232 -6.5616 -6.5616 -6.3402 -6.3402 -6.2069 -6.2069 -0.2824 -0.2824 0.6686 0.6686 0.8856 0.8856 1.5893 1.5893 1.7509 1.7509 1.7784 1.7784 1.8749 1.8749 1.9384 1.9384 2.7330 2.7330 13.6757 13.6757 14.3614 14.3614 15.3150 15.3150 15.3427 15.3427 k = 0.4375 0.4375-0.0000 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9496 -34.9496 -34.6648 -34.6648 -34.6600 -34.6600 -22.8148 -22.8148 -16.9622 -16.9622 -16.8504 -16.8504 -16.8157 -16.8157 -6.5600 -6.5600 -6.3381 -6.3381 -6.2074 -6.2074 -0.2737 -0.2737 0.6795 0.6795 0.8740 0.8740 1.5691 1.5691 1.7547 1.7547 1.7913 1.7913 1.8729 1.8729 1.9512 1.9512 2.7248 2.7248 13.6606 13.6606 14.3288 14.3288 15.2876 15.2876 15.3140 15.3140 k = 0.4286 0.4286-0.0000 ( 3257 PWs) bands (ev): -67.9931 -67.9931 -34.9495 -34.9495 -34.6647 -34.6647 -34.6599 -34.6599 -22.8152 -22.8152 -16.9727 -16.9727 -16.8483 -16.8483 -16.8084 -16.8084 -6.5583 -6.5583 -6.3357 -6.3357 -6.2079 -6.2079 -0.2639 -0.2639 0.6921 0.6921 0.8613 0.8613 1.5474 1.5474 1.7591 1.7591 1.8057 1.8057 1.8705 1.8705 1.9646 1.9646 2.7156 2.7156 13.6392 13.6392 14.2953 14.2953 15.2604 15.2604 15.2811 15.2811 k = 0.4196 0.4196-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9495 -34.9495 -34.6646 -34.6646 -34.6599 -34.6599 -22.8158 -22.8158 -16.9835 -16.9835 -16.8461 -16.8461 -16.8013 -16.8013 -6.5564 -6.5564 -6.3330 -6.3330 -6.2086 -6.2086 -0.2530 -0.2530 0.7065 0.7065 0.8476 0.8476 1.5243 1.5243 1.7640 1.7640 1.8212 1.8212 1.8680 1.8680 1.9783 1.9783 2.7054 2.7054 13.6099 13.6099 14.2626 14.2626 15.2334 15.2334 15.2448 15.2448 k = 0.4107 0.4107-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9494 -34.9494 -34.6645 -34.6645 -34.6599 -34.6599 -22.8164 -22.8164 -16.9943 -16.9943 -16.8436 -16.8436 -16.7943 -16.7943 -6.5544 -6.5544 -6.3301 -6.3301 -6.2093 -6.2093 -0.2412 -0.2412 0.7227 0.7227 0.8329 0.8329 1.5000 1.5000 1.7695 1.7695 1.8375 1.8375 1.8658 1.8658 1.9922 1.9922 2.6944 2.6944 13.5716 13.5716 14.2323 14.2323 15.1993 15.1993 15.2134 15.2134 k = 0.4018 0.4018-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9493 -34.9493 -34.6644 -34.6644 -34.6599 -34.6599 -22.8170 -22.8170 -17.0053 -17.0053 -16.8409 -16.8409 -16.7876 -16.7876 -6.5523 -6.5523 -6.3270 -6.3270 -6.2100 -6.2100 -0.2284 -0.2284 0.7408 0.7408 0.8176 0.8176 1.4748 1.4748 1.7756 1.7756 1.8522 1.8522 1.8661 1.8661 2.0060 2.0060 2.6826 2.6826 13.5235 13.5235 14.2052 14.2052 15.1549 15.1549 15.1908 15.1908 k = 0.3929 0.3929-0.0000 ( 3257 PWs) bands (ev): -67.9931 -67.9931 -34.9493 -34.9493 -34.6643 -34.6643 -34.6598 -34.6598 -22.8177 -22.8177 -17.0164 -17.0164 -16.8379 -16.8379 -16.7811 -16.7811 -6.5501 -6.5501 -6.3237 -6.3237 -6.2108 -6.2108 -0.2148 -0.2148 0.7607 0.7607 0.8018 0.8018 1.4485 1.4485 1.7822 1.7822 1.8562 1.8562 1.8780 1.8780 2.0197 2.0197 2.6701 2.6701 13.4655 13.4655 14.1817 14.1817 15.1058 15.1058 15.1716 15.1716 k = 0.3839 0.3839-0.0000 ( 3257 PWs) bands (ev): -67.9931 -67.9931 -34.9492 -34.9492 -34.6641 -34.6641 -34.6598 -34.6598 -22.8185 -22.8185 -17.0276 -17.0276 -16.8347 -16.8347 -16.7748 -16.7748 -6.5478 -6.5478 -6.3202 -6.3202 -6.2117 -6.2117 -0.2005 -0.2005 0.7806 0.7806 0.7875 0.7875 1.4214 1.4214 1.7893 1.7893 1.8548 1.8548 1.8961 1.8961 2.0333 2.0333 2.6570 2.6570 13.3983 13.3983 14.1612 14.1612 15.0531 15.0531 15.1556 15.1556 k = 0.3750 0.3750-0.0000 ( 3275 PWs) bands (ev): -67.9931 -67.9931 -34.9491 -34.9491 -34.6640 -34.6640 -34.6598 -34.6598 -22.8193 -22.8193 -17.0388 -17.0388 -16.8313 -16.8313 -16.7689 -16.7689 -6.5455 -6.5455 -6.3166 -6.3166 -6.2126 -6.2126 -0.1857 -0.1857 0.7682 0.7682 0.8070 0.8070 1.3935 1.3935 1.7969 1.7969 1.8529 1.8529 1.9154 1.9154 2.0464 2.0464 2.6434 2.6434 13.3229 13.3229 14.1429 14.1429 14.9970 14.9970 15.1429 15.1429 k = 0.3661 0.3661-0.0000 ( 3275 PWs) bands (ev): -67.9931 -67.9931 -34.9490 -34.9490 -34.6639 -34.6639 -34.6597 -34.6597 -22.8202 -22.8202 -17.0499 -17.0499 -16.8278 -16.8278 -16.7632 -16.7632 -6.5432 -6.5432 -6.3130 -6.3130 -6.2135 -6.2135 -0.1702 -0.1702 0.7515 0.7515 0.8327 0.8327 1.3648 1.3648 1.8049 1.8049 1.8513 1.8513 1.9354 1.9354 2.0594 2.0594 2.6295 2.6295 13.2404 13.2404 14.1258 14.1258 14.9380 14.9380 15.1335 15.1335 k = 0.3571 0.3571-0.0000 ( 3275 PWs) bands (ev): -67.9931 -67.9931 -34.9489 -34.9489 -34.6637 -34.6637 -34.6597 -34.6597 -22.8211 -22.8211 -17.0611 -17.0611 -16.8240 -16.8240 -16.7577 -16.7577 -6.5409 -6.5409 -6.3093 -6.3093 -6.2144 -6.2144 -0.1544 -0.1544 0.7346 0.7346 0.8606 0.8606 1.3354 1.3354 1.8133 1.8133 1.8502 1.8502 1.9557 1.9557 2.0720 2.0720 2.6153 2.6153 13.1521 13.1521 14.1087 14.1087 14.8764 14.8764 15.1275 15.1275 k = 0.3482 0.3482-0.0000 ( 3281 PWs) bands (ev): -67.9931 -67.9931 -34.9489 -34.9489 -34.6636 -34.6636 -34.6597 -34.6597 -22.8221 -22.8221 -17.0722 -17.0722 -16.8200 -16.8200 -16.7525 -16.7525 -6.5387 -6.5387 -6.3056 -6.3056 -6.2153 -6.2153 -0.1381 -0.1381 0.7177 0.7177 0.8904 0.8904 1.3054 1.3054 1.8220 1.8220 1.8497 1.8497 1.9763 1.9763 2.0842 2.0842 2.6010 2.6010 13.0591 13.0591 14.0907 14.0907 14.8124 14.8124 15.1249 15.1249 k = 0.3393 0.3393-0.0000 ( 3289 PWs) bands (ev): -67.9931 -67.9931 -34.9488 -34.9488 -34.6634 -34.6634 -34.6596 -34.6596 -22.8231 -22.8231 -17.0833 -17.0833 -16.8159 -16.8159 -16.7476 -16.7476 -6.5365 -6.5365 -6.3019 -6.3019 -6.2162 -6.2162 -0.1216 -0.1216 0.7009 0.7009 0.9222 0.9222 1.2748 1.2748 1.8309 1.8309 1.8500 1.8500 1.9969 1.9969 2.0960 2.0960 2.5867 2.5867 12.9623 12.9623 14.0710 14.0710 14.7463 14.7463 15.1253 15.1253 k = 0.3304 0.3304-0.0000 ( 3289 PWs) bands (ev): -67.9931 -67.9931 -34.9487 -34.9487 -34.6633 -34.6633 -34.6596 -34.6596 -22.8242 -22.8242 -17.0942 -17.0942 -16.8117 -16.8117 -16.7429 -16.7429 -6.5343 -6.5343 -6.2983 -6.2983 -6.2172 -6.2172 -0.1049 -0.1049 0.6842 0.6842 0.9559 0.9559 1.2437 1.2437 1.8398 1.8398 1.8517 1.8517 2.0174 2.0174 2.1074 2.1074 2.5725 2.5725 12.8625 12.8625 14.0493 14.0493 14.6786 14.6786 15.1287 15.1287 k = 0.3214 0.3214-0.0000 ( 3285 PWs) bands (ev): -67.9931 -67.9931 -34.9485 -34.9485 -34.6631 -34.6631 -34.6595 -34.6595 -22.8253 -22.8253 -17.1051 -17.1051 -16.8072 -16.8072 -16.7384 -16.7384 -6.5323 -6.5323 -6.2949 -6.2949 -6.2181 -6.2181 -0.0879 -0.0879 0.6678 0.6678 0.9916 0.9916 1.2121 1.2121 1.8473 1.8473 1.8559 1.8559 2.0379 2.0379 2.1184 2.1184 2.5585 2.5585 12.7605 12.7605 14.0251 14.0251 14.6094 14.6094 15.1347 15.1347 k = 0.3125 0.3125-0.0000 ( 3273 PWs) bands (ev): -67.9931 -67.9931 -34.9484 -34.9484 -34.6629 -34.6629 -34.6594 -34.6594 -22.8264 -22.8264 -17.1158 -17.1158 -16.8027 -16.8027 -16.7342 -16.7342 -6.5303 -6.5303 -6.2916 -6.2916 -6.2190 -6.2190 -0.0708 -0.0708 0.6516 0.6516 1.0290 1.0290 1.1804 1.1804 1.8522 1.8522 1.8639 1.8639 2.0581 2.0581 2.1289 2.1289 2.5448 2.5448 12.6568 12.6568 13.9982 13.9982 14.5390 14.5390 15.1427 15.1427 k = 0.3036 0.3036-0.0000 ( 3273 PWs) bands (ev): -67.9931 -67.9931 -34.9483 -34.9483 -34.6627 -34.6627 -34.6594 -34.6594 -22.8276 -22.8276 -17.1264 -17.1264 -16.7980 -16.7980 -16.7302 -16.7302 -6.5284 -6.5284 -6.2884 -6.2884 -6.2199 -6.2199 -0.0537 -0.0537 0.6357 0.6357 1.0676 1.0676 1.1488 1.1488 1.8565 1.8565 1.8738 1.8738 2.0781 2.0781 2.1389 2.1389 2.5316 2.5316 12.5518 12.5518 13.9688 13.9688 14.4678 14.4678 15.1524 15.1524 k = 0.2946 0.2946-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9481 -34.9481 -34.6625 -34.6625 -34.6593 -34.6593 -22.8289 -22.8289 -17.1369 -17.1369 -16.7932 -16.7932 -16.7264 -16.7264 -6.5267 -6.5267 -6.2856 -6.2856 -6.2207 -6.2207 -0.0365 -0.0365 0.6203 0.6203 1.1004 1.1004 1.1244 1.1244 1.8613 1.8613 1.8844 1.8844 2.0975 2.0975 2.1485 2.1485 2.5188 2.5188 12.4461 12.4461 13.9368 13.9368 14.3960 14.3960 15.1631 15.1631 k = 0.2857 0.2857-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9480 -34.9480 -34.6623 -34.6623 -34.6593 -34.6593 -22.8301 -22.8301 -17.1472 -17.1472 -16.7884 -16.7884 -16.7228 -16.7228 -6.5251 -6.5251 -6.2829 -6.2829 -6.2216 -6.2216 -0.0193 -0.0193 0.6052 0.6052 1.0794 1.0794 1.1552 1.1552 1.8670 1.8670 1.8953 1.8953 2.1164 2.1164 2.1577 2.1577 2.5067 2.5067 12.3399 12.3399 13.9025 13.9025 14.3238 14.3238 15.1743 15.1743 k = 0.2768 0.2768-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9479 -34.9479 -34.6621 -34.6621 -34.6592 -34.6592 -22.8314 -22.8314 -17.1573 -17.1573 -16.7835 -16.7835 -16.7194 -16.7194 -6.5237 -6.5237 -6.2805 -6.2805 -6.2225 -6.2225 -0.0021 -0.0021 0.5905 0.5905 1.0472 1.0472 1.1985 1.1985 1.8737 1.8737 1.9065 1.9065 2.1343 2.1343 2.1669 2.1669 2.4953 2.4953 12.2336 12.2336 13.8661 13.8661 14.2515 14.2515 15.1855 15.1855 k = 0.2679 0.2679-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9478 -34.9478 -34.6619 -34.6619 -34.6591 -34.6591 -22.8327 -22.8327 -17.1672 -17.1672 -16.7785 -16.7785 -16.7162 -16.7162 -6.5224 -6.5224 -6.2784 -6.2784 -6.2234 -6.2234 0.0151 0.0151 0.5764 0.5764 1.0143 1.0143 1.2439 1.2439 1.8815 1.8815 1.9178 1.9178 2.1505 2.1505 2.1766 2.1766 2.4848 2.4848 12.1274 12.1274 13.8277 13.8277 14.1794 14.1794 15.1962 15.1962 k = 0.2589 0.2589-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9477 -34.9477 -34.6617 -34.6617 -34.6591 -34.6591 -22.8341 -22.8341 -17.1769 -17.1769 -16.7735 -16.7735 -16.7132 -16.7132 -6.5212 -6.5212 -6.2765 -6.2765 -6.2243 -6.2243 0.0322 0.0322 0.5627 0.5627 0.9812 0.9812 1.2906 1.2906 1.8903 1.8903 1.9292 1.9292 2.1637 2.1637 2.1879 2.1879 2.4751 2.4751 12.0218 12.0218 13.7878 13.7878 14.1075 14.1075 15.2059 15.2059 k = 0.2500 0.2500-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6615 -34.6615 -34.6590 -34.6590 -22.8354 -22.8354 -17.1864 -17.1864 -16.7684 -16.7684 -16.7104 -16.7104 -6.5202 -6.5202 -6.2749 -6.2749 -6.2252 -6.2252 0.0494 0.0494 0.5494 0.5494 0.9481 0.9481 1.3384 1.3384 1.9002 1.9002 1.9408 1.9408 2.1733 2.1733 2.2017 2.2017 2.4664 2.4664 11.9168 11.9168 13.7464 13.7464 14.0363 14.0363 15.2142 15.2142 k = 0.2411 0.2411-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9474 -34.9474 -34.6613 -34.6613 -34.6590 -34.6590 -22.8368 -22.8368 -17.1956 -17.1956 -16.7634 -16.7634 -16.7078 -16.7078 -6.5194 -6.5194 -6.2736 -6.2736 -6.2262 -6.2262 0.0665 0.0665 0.5367 0.5367 0.9153 0.9153 1.3871 1.3871 1.9113 1.9113 1.9524 1.9524 2.1800 2.1800 2.2170 2.2170 2.4588 2.4588 11.8127 11.8127 13.7039 13.7039 13.9657 13.9657 15.2208 15.2208 k = 0.2321 0.2321-0.0000 ( 3257 PWs) bands (ev): -67.9931 -67.9931 -34.9473 -34.9473 -34.6611 -34.6611 -34.6589 -34.6589 -22.8382 -22.8382 -17.2046 -17.2046 -16.7583 -16.7583 -16.7053 -16.7053 -6.5187 -6.5187 -6.2725 -6.2725 -6.2273 -6.2273 0.0835 0.0835 0.5244 0.5244 0.8827 0.8827 1.4364 1.4364 1.9233 1.9233 1.9641 1.9641 2.1848 2.1848 2.2328 2.2328 2.4523 2.4523 11.7097 11.7097 13.6605 13.6605 13.8962 13.8962 15.2255 15.2255 k = 0.2232 0.2232-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9472 -34.9472 -34.6609 -34.6609 -34.6588 -34.6588 -22.8395 -22.8395 -17.2133 -17.2133 -16.7533 -16.7533 -16.7029 -16.7029 -6.5182 -6.5182 -6.2716 -6.2716 -6.2285 -6.2285 0.1005 0.1005 0.5126 0.5126 0.8504 0.8504 1.4862 1.4862 1.9364 1.9364 1.9757 1.9757 2.1882 2.1882 2.2485 2.2485 2.4468 2.4468 11.6081 11.6081 13.6165 13.6165 13.8277 13.8277 15.2280 15.2280 k = 0.2143 0.2143-0.0000 ( 3251 PWs) bands (ev): -67.9931 -67.9931 -34.9470 -34.9470 -34.6607 -34.6607 -34.6588 -34.6588 -22.8409 -22.8409 -17.2218 -17.2218 -16.7483 -16.7483 -16.7007 -16.7007 -6.5179 -6.5179 -6.2708 -6.2708 -6.2298 -6.2298 0.1175 0.1175 0.5015 0.5015 0.8185 0.8185 1.5362 1.5362 1.9507 1.9507 1.9873 1.9873 2.1906 2.1906 2.2638 2.2638 2.4425 2.4425 11.5080 11.5080 13.5721 13.5721 13.7606 13.7606 15.2283 15.2283 k = 0.2054 0.2054-0.0000 ( 3265 PWs) bands (ev): -67.9931 -67.9931 -34.9469 -34.9469 -34.6605 -34.6605 -34.6587 -34.6587 -22.8423 -22.8423 -17.2300 -17.2300 -16.7434 -16.7434 -16.6986 -16.6986 -6.5177 -6.5177 -6.2703 -6.2703 -6.2312 -6.2312 0.1342 0.1342 0.4908 0.4908 0.7871 0.7871 1.5861 1.5861 1.9659 1.9659 1.9987 1.9987 2.1918 2.1918 2.2787 2.2787 2.4393 2.4393 11.4096 11.4096 13.5274 13.5274 13.6949 13.6949 15.2195 15.2195 k = 0.1964 0.1964-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9468 -34.9468 -34.6603 -34.6603 -34.6587 -34.6587 -22.8437 -22.8437 -17.2379 -17.2379 -16.7386 -16.7386 -16.6966 -16.6966 -6.5176 -6.5176 -6.2699 -6.2699 -6.2328 -6.2328 0.1509 0.1509 0.4807 0.4807 0.7563 0.7563 1.6355 1.6355 1.9822 1.9822 2.0101 2.0101 2.1923 2.1923 2.2930 2.2930 2.4371 2.4371 11.3132 11.3132 13.4828 13.4828 13.6308 13.6308 15.2035 15.2035 k = 0.1875 0.1875-0.0000 ( 3255 PWs) bands (ev): -67.9931 -67.9931 -34.9467 -34.9467 -34.6601 -34.6601 -34.6586 -34.6586 -22.8450 -22.8450 -17.2455 -17.2455 -16.7338 -16.7338 -16.6948 -16.6948 -6.5177 -6.5177 -6.2696 -6.2696 -6.2344 -6.2344 0.1674 0.1674 0.4711 0.4711 0.7264 0.7264 1.6842 1.6842 1.9996 1.9996 2.0215 2.0215 2.1921 2.1921 2.3068 2.3068 2.4359 2.4359 11.2189 11.2189 13.4384 13.4384 13.5685 13.5685 15.1877 15.1877 k = 0.1786 0.1786-0.0000 ( 3259 PWs) bands (ev): -67.9931 -67.9931 -34.9466 -34.9466 -34.6600 -34.6600 -34.6586 -34.6586 -22.8463 -22.8463 -17.2528 -17.2528 -16.7291 -16.7291 -16.6931 -16.6931 -6.5179 -6.5179 -6.2694 -6.2694 -6.2363 -6.2363 0.1836 0.1836 0.4620 0.4620 0.6971 0.6971 1.7318 1.7318 2.0178 2.0178 2.0330 2.0330 2.1912 2.1912 2.3199 2.3199 2.4355 2.4355 11.1270 11.1270 13.3944 13.3944 13.5081 13.5081 15.1722 15.1722 k = 0.1696 0.1696-0.0000 ( 3257 PWs) bands (ev): -67.9931 -67.9931 -34.9465 -34.9465 -34.6598 -34.6598 -34.6585 -34.6585 -22.8476 -22.8476 -17.2598 -17.2598 -16.7245 -16.7245 -16.6914 -16.6914 -6.5183 -6.5183 -6.2692 -6.2692 -6.2382 -6.2382 0.1996 0.1996 0.4534 0.4534 0.6687 0.6687 1.7778 1.7778 2.0358 2.0358 2.0459 2.0459 2.1898 2.1898 2.3324 2.3324 2.4360 2.4360 11.0377 11.0377 13.3510 13.3510 13.4498 13.4498 15.1570 15.1570 k = 0.1607 0.1607-0.0000 ( 3251 PWs) bands (ev): -67.9931 -67.9931 -34.9464 -34.9464 -34.6596 -34.6596 -34.6585 -34.6585 -22.8489 -22.8489 -17.2664 -17.2664 -16.7201 -16.7201 -16.6899 -16.6899 -6.5187 -6.5187 -6.2692 -6.2692 -6.2403 -6.2403 0.2153 0.2153 0.4454 0.4454 0.6412 0.6412 1.8218 1.8218 2.0499 2.0499 2.0638 2.0638 2.1881 2.1881 2.3443 2.3443 2.4371 2.4371 10.9511 10.9511 13.3084 13.3084 13.3937 13.3937 15.1421 15.1421 k = 0.1518 0.1518-0.0000 ( 3261 PWs) bands (ev): -67.9931 -67.9931 -34.9463 -34.9463 -34.6595 -34.6595 -34.6584 -34.6584 -22.8501 -22.8501 -17.2728 -17.2728 -16.7159 -16.7159 -16.6885 -16.6885 -6.5193 -6.5193 -6.2691 -6.2691 -6.2425 -6.2425 0.2305 0.2305 0.4378 0.4378 0.6148 0.6148 1.8631 1.8631 2.0609 2.0609 2.0860 2.0860 2.1860 2.1860 2.3555 2.3555 2.4388 2.4388 10.8675 10.8675 13.2668 13.2668 13.3398 13.3398 15.1276 15.1276 k = 0.1429 0.1429-0.0000 ( 3261 PWs) bands (ev): -67.9932 -67.9932 -34.9462 -34.9462 -34.6593 -34.6593 -34.6584 -34.6584 -22.8513 -22.8513 -17.2788 -17.2788 -16.7117 -16.7117 -16.6872 -16.6872 -6.5200 -6.5200 -6.2691 -6.2691 -6.2447 -6.2447 0.2454 0.2454 0.4308 0.4308 0.5894 0.5894 1.9015 1.9015 2.0708 2.0708 2.1106 2.1106 2.1838 2.1838 2.3661 2.3661 2.4410 2.4410 10.7871 10.7871 13.2264 13.2264 13.2884 13.2884 15.1137 15.1137 k = 0.1339 0.1339-0.0000 ( 3261 PWs) bands (ev): -67.9932 -67.9932 -34.9461 -34.9461 -34.6591 -34.6591 -34.6583 -34.6583 -22.8525 -22.8525 -17.2844 -17.2844 -16.7078 -16.7078 -16.6859 -16.6859 -6.5207 -6.5207 -6.2692 -6.2692 -6.2470 -6.2470 0.2598 0.2598 0.4242 0.4242 0.5652 0.5652 1.9366 1.9366 2.0802 2.0802 2.1369 2.1369 2.1818 2.1818 2.3759 2.3759 2.4436 2.4436 10.7101 10.7101 13.1873 13.1873 13.2396 13.2396 15.1002 15.1002 k = 0.1250 0.1250-0.0000 ( 3265 PWs) bands (ev): -67.9932 -67.9932 -34.9460 -34.9460 -34.6590 -34.6590 -34.6583 -34.6583 -22.8536 -22.8536 -17.2898 -17.2898 -16.7041 -16.7041 -16.6848 -16.6848 -6.5215 -6.5215 -6.2692 -6.2692 -6.2493 -6.2493 0.2737 0.2737 0.4181 0.4181 0.5422 0.5422 1.9681 1.9681 2.0890 2.0890 2.1630 2.1630 2.1814 2.1814 2.3852 2.3852 2.4465 2.4465 10.6367 10.6367 13.1497 13.1497 13.1934 13.1934 15.0874 15.0874 k = 0.1161 0.1161-0.0000 ( 3259 PWs) bands (ev): -67.9932 -67.9932 -34.9459 -34.9459 -34.6589 -34.6589 -34.6582 -34.6582 -22.8546 -22.8546 -17.2947 -17.2947 -16.7005 -16.7005 -16.6837 -16.6837 -6.5223 -6.5223 -6.2693 -6.2693 -6.2516 -6.2516 0.2870 0.2870 0.4125 0.4125 0.5206 0.5206 1.9962 1.9962 2.0974 2.0974 2.1735 2.1735 2.1980 2.1980 2.3938 2.3938 2.4496 2.4496 10.5672 10.5672 13.1139 13.1139 13.1499 13.1499 15.0752 15.0752 k = 0.1071 0.1071-0.0000 ( 3267 PWs) bands (ev): -67.9932 -67.9932 -34.9458 -34.9458 -34.6587 -34.6587 -34.6582 -34.6582 -22.8556 -22.8556 -17.2994 -17.2994 -16.6972 -16.6972 -16.6827 -16.6827 -6.5232 -6.5232 -6.2694 -6.2694 -6.2539 -6.2539 0.2995 0.2995 0.4074 0.4074 0.5004 0.5004 2.0210 2.0210 2.1052 2.1052 2.1724 2.1724 2.2265 2.2265 2.4017 2.4017 2.4528 2.4528 10.5017 10.5017 13.0799 13.0799 13.1093 13.1093 15.0636 15.0636 k = 0.0982 0.0982-0.0000 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9457 -34.9457 -34.6586 -34.6586 -34.6582 -34.6582 -22.8566 -22.8566 -17.3037 -17.3037 -16.6940 -16.6940 -16.6817 -16.6817 -6.5241 -6.5241 -6.2694 -6.2694 -6.2561 -6.2561 0.3114 0.3114 0.4027 0.4027 0.4816 0.4816 2.0429 2.0429 2.1124 2.1124 2.1707 2.1707 2.2558 2.2558 2.4092 2.4092 2.4562 2.4562 10.4405 10.4405 13.0480 13.0480 13.0716 13.0716 15.0528 15.0528 k = 0.0893 0.0893-0.0000 ( 3267 PWs) bands (ev): -67.9932 -67.9932 -34.9457 -34.9457 -34.6585 -34.6585 -34.6581 -34.6581 -22.8574 -22.8574 -17.3076 -17.3076 -16.6912 -16.6912 -16.6809 -16.6809 -6.5250 -6.5250 -6.2695 -6.2695 -6.2583 -6.2583 0.3224 0.3224 0.3984 0.3984 0.4642 0.4642 2.0622 2.0622 2.1190 2.1190 2.1690 2.1690 2.2843 2.2843 2.4163 2.4163 2.4594 2.4594 10.3838 10.3838 13.0182 13.0182 13.0369 13.0369 15.0428 15.0428 k = 0.0804 0.0804-0.0000 ( 3267 PWs) bands (ev): -67.9932 -67.9932 -34.9456 -34.9456 -34.6584 -34.6584 -34.6581 -34.6581 -22.8582 -22.8582 -17.3112 -17.3112 -16.6885 -16.6885 -16.6802 -16.6802 -6.5258 -6.5258 -6.2696 -6.2696 -6.2603 -6.2603 0.3326 0.3326 0.3946 0.3946 0.4484 0.4484 2.0791 2.0791 2.1249 2.1249 2.1676 2.1676 2.3109 2.3109 2.4231 2.4231 2.4627 2.4627 10.3317 10.3317 12.9908 12.9908 13.0053 13.0053 15.0336 15.0336 k = 0.0714 0.0714-0.0000 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9456 -34.9456 -34.6583 -34.6583 -34.6581 -34.6581 -22.8589 -22.8589 -17.3144 -17.3144 -16.6861 -16.6861 -16.6795 -16.6795 -6.5266 -6.5266 -6.2696 -6.2696 -6.2622 -6.2622 0.3419 0.3419 0.3912 0.3912 0.4342 0.4342 2.0939 2.0939 2.1301 2.1301 2.1667 2.1667 2.3352 2.3352 2.4299 2.4299 2.4658 2.4658 10.2846 10.2846 12.9658 12.9658 12.9769 12.9769 15.0252 15.0252 k = 0.0625 0.0625-0.0000 ( 3271 PWs) bands (ev): -67.9932 -67.9932 -34.9455 -34.9455 -34.6583 -34.6583 -34.6581 -34.6581 -22.8596 -22.8596 -17.3172 -17.3172 -16.6840 -16.6840 -16.6789 -16.6789 -6.5274 -6.5274 -6.2697 -6.2697 -6.2639 -6.2639 0.3501 0.3501 0.3882 0.3882 0.4216 0.4216 2.1065 2.1065 2.1344 2.1344 2.1662 2.1662 2.3565 2.3565 2.4370 2.4370 2.4686 2.4686 10.2425 10.2425 12.9435 12.9435 12.9517 12.9517 15.0178 15.0178 k = 0.0536 0.0536-0.0000 ( 3253 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6581 -34.6581 -34.6580 -34.6580 -22.8601 -22.8601 -17.3197 -17.3197 -16.6821 -16.6821 -16.6783 -16.6783 -6.5281 -6.5281 -6.2697 -6.2697 -6.2654 -6.2654 0.3573 0.3573 0.3857 0.3857 0.4109 0.4109 2.1172 2.1172 2.1379 2.1379 2.1665 2.1665 2.3741 2.3741 2.4446 2.4446 2.4713 2.4713 10.2057 10.2057 12.9239 12.9239 12.9297 12.9297 15.0112 15.0112 k = 0.0446 0.0446-0.0000 ( 3249 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6581 -34.6581 -34.6580 -34.6580 -22.8606 -22.8606 -17.3217 -17.3217 -16.6805 -16.6805 -16.6779 -16.6779 -6.5287 -6.5287 -6.2698 -6.2698 -6.2667 -6.2667 0.3634 0.3634 0.3834 0.3834 0.4019 0.4019 2.1259 2.1259 2.1404 2.1404 2.1674 2.1674 2.3878 2.3878 2.4527 2.4527 2.4736 2.4736 10.1742 10.1742 12.9071 12.9071 12.9110 12.9110 15.0055 15.0055 k = 0.0357 0.0357-0.0000 ( 3253 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6580 -34.6580 -34.6580 -34.6580 -22.8610 -22.8610 -17.3234 -17.3234 -16.6792 -16.6792 -16.6775 -16.6775 -6.5292 -6.5292 -6.2698 -6.2698 -6.2679 -6.2679 0.3682 0.3682 0.3813 0.3813 0.3948 0.3948 2.1327 2.1327 2.1420 2.1420 2.1688 2.1688 2.3977 2.3977 2.4608 2.4608 2.4756 2.4756 10.1483 10.1483 12.8932 12.8932 12.8957 12.8957 15.0007 15.0007 k = 0.0268 0.0268-0.0000 ( 3257 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6580 -34.6580 -34.6580 -34.6580 -22.8613 -22.8613 -17.3248 -17.3248 -16.6782 -16.6782 -16.6772 -16.6772 -6.5296 -6.5296 -6.2698 -6.2698 -6.2687 -6.2687 0.3717 0.3717 0.3793 0.3793 0.3900 0.3900 2.1378 2.1378 2.1430 2.1430 2.1704 2.1704 2.4044 2.4044 2.4682 2.4682 2.4771 2.4771 10.1280 10.1280 12.8823 12.8823 12.8837 12.8837 14.9969 14.9969 k = 0.0179 0.0179-0.0000 ( 3257 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6580 -34.6580 -34.6579 -34.6579 -22.8615 -22.8615 -17.3257 -17.3257 -16.6775 -16.6775 -16.6770 -16.6770 -6.5299 -6.5299 -6.2699 -6.2699 -6.2694 -6.2694 0.3739 0.3739 0.3773 0.3773 0.3874 0.3874 2.1412 2.1412 2.1435 2.1435 2.1718 2.1718 2.4087 2.4087 2.4741 2.4741 2.4783 2.4783 10.1135 10.1135 12.8745 12.8745 12.8751 12.8751 14.9939 14.9953 k = 0.0089 0.0089-0.0000 ( 3241 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6579 -34.6579 -34.6579 -34.6579 -22.8617 -22.8617 -17.3263 -17.3263 -16.6770 -16.6770 -16.6769 -16.6769 -6.5301 -6.5301 -6.2699 -6.2699 -6.2697 -6.2697 0.3751 0.3751 0.3759 0.3759 0.3866 0.3866 2.1432 2.1432 2.1438 2.1438 2.1728 2.1728 2.4111 2.4111 2.4779 2.4779 2.4790 2.4790 10.1047 10.1047 12.8698 12.8698 12.8700 12.8700 14.9921 14.9924 k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6579 -34.6579 -34.6579 -34.6579 -22.8617 -22.8617 -17.3265 -17.3265 -16.6769 -16.6769 -16.6769 -16.6769 -6.5301 -6.5301 -6.2699 -6.2699 -6.2699 -6.2699 0.3754 0.3754 0.3754 0.3754 0.3864 0.3864 2.1439 2.1439 2.1439 2.1439 2.1732 2.1732 2.4119 2.4119 2.4792 2.4792 2.4792 2.4792 10.1018 10.1018 12.8683 12.8683 12.8683 12.8683 14.9914 14.9914 k = 0.0000 0.0000 0.0000 ( 3239 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6579 -34.6579 -34.6579 -34.6579 -22.8617 -22.8617 -17.3265 -17.3265 -16.6769 -16.6769 -16.6769 -16.6769 -6.5301 -6.5301 -6.2699 -6.2699 -6.2699 -6.2699 0.3754 0.3754 0.3754 0.3754 0.3864 0.3864 2.1439 2.1439 2.1439 2.1439 2.1732 2.1732 2.4119 2.4119 2.4792 2.4792 2.4792 2.4792 10.1018 10.1018 12.8683 12.8683 12.8683 12.8683 14.9914 14.9914 k = 0.0072 0.0072 0.0072 ( 3239 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6579 -34.6579 -34.6579 -34.6579 -22.8617 -22.8617 -17.3263 -17.3263 -16.6770 -16.6770 -16.6770 -16.6770 -6.5301 -6.5301 -6.2699 -6.2699 -6.2697 -6.2697 0.3750 0.3750 0.3760 0.3760 0.3866 0.3866 2.1432 2.1432 2.1439 2.1439 2.1729 2.1729 2.4112 2.4112 2.4779 2.4779 2.4790 2.4790 10.1047 10.1047 12.8699 12.8699 12.8699 12.8699 14.9921 14.9922 k = 0.0145 0.0145 0.0145 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9453 -34.9453 -34.6580 -34.6580 -34.6579 -34.6579 -22.8615 -22.8615 -17.3257 -17.3257 -16.6773 -16.6773 -16.6773 -16.6773 -6.5299 -6.5299 -6.2699 -6.2699 -6.2693 -6.2693 0.3734 0.3734 0.3778 0.3778 0.3875 0.3875 2.1411 2.1411 2.1437 2.1437 2.1719 2.1719 2.4088 2.4088 2.4740 2.4740 2.4784 2.4784 10.1133 10.1133 12.8748 12.8748 12.8748 12.8748 14.9940 14.9942 k = 0.0217 0.0217 0.0217 ( 3257 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6580 -34.6580 -34.6580 -34.6580 -22.8613 -22.8613 -17.3248 -17.3248 -16.6777 -16.6777 -16.6777 -16.6777 -6.5296 -6.5296 -6.2699 -6.2699 -6.2687 -6.2687 0.3701 0.3701 0.3809 0.3809 0.3898 0.3898 2.1377 2.1377 2.1430 2.1430 2.1706 2.1706 2.4044 2.4044 2.4681 2.4681 2.4774 2.4774 10.1277 10.1277 12.8828 12.8828 12.8828 12.8828 14.9970 14.9971 k = 0.0290 0.0290 0.0290 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6580 -34.6580 -34.6580 -34.6580 -22.8610 -22.8610 -17.3235 -17.3235 -16.6784 -16.6784 -16.6784 -16.6784 -6.5292 -6.5292 -6.2700 -6.2700 -6.2677 -6.2677 0.3651 0.3651 0.3853 0.3853 0.3938 0.3938 2.1329 2.1329 2.1413 2.1413 2.1696 2.1696 2.3976 2.3976 2.4608 2.4608 2.4761 2.4761 10.1478 10.1478 12.8941 12.8941 12.8942 12.8942 15.0013 15.0013 k = 0.0362 0.0362 0.0362 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6580 -34.6580 -34.6580 -34.6580 -22.8606 -22.8606 -17.3218 -17.3218 -16.6792 -16.6792 -16.6792 -16.6792 -6.5287 -6.5287 -6.2700 -6.2700 -6.2665 -6.2665 0.3583 0.3583 0.3910 0.3910 0.3992 0.3992 2.1267 2.1267 2.1379 2.1379 2.1694 2.1694 2.3872 2.3872 2.4530 2.4530 2.4745 2.4745 10.1734 10.1734 12.9086 12.9086 12.9086 12.9086 15.0067 15.0068 k = 0.0435 0.0435 0.0435 ( 3254 PWs) bands (ev): -67.9932 -67.9932 -34.9454 -34.9454 -34.6581 -34.6581 -34.6581 -34.6581 -22.8602 -22.8602 -17.3197 -17.3197 -16.6802 -16.6802 -16.6802 -16.6802 -6.5281 -6.5281 -6.2701 -6.2701 -6.2651 -6.2651 0.3498 0.3498 0.3978 0.3978 0.4060 0.4060 2.1191 2.1191 2.1324 2.1324 2.1705 2.1705 2.3728 2.3728 2.4457 2.4457 2.4726 2.4726 10.2044 10.2044 12.9262 12.9262 12.9262 12.9262 15.0133 15.0133 k = 0.0507 0.0507 0.0507 ( 3254 PWs) bands (ev): -67.9932 -67.9932 -34.9455 -34.9455 -34.6581 -34.6581 -34.6581 -34.6581 -22.8596 -22.8596 -17.3173 -17.3173 -16.6814 -16.6814 -16.6813 -16.6813 -6.5275 -6.5275 -6.2702 -6.2702 -6.2635 -6.2635 0.3398 0.3398 0.4060 0.4060 0.4142 0.4142 2.1102 2.1102 2.1249 2.1249 2.1729 2.1729 2.3538 2.3538 2.4393 2.4393 2.4704 2.4704 10.2408 10.2408 12.9468 12.9468 12.9468 12.9468 15.0207 15.0208 k = 0.0580 0.0580 0.0580 ( 3266 PWs) bands (ev): -67.9932 -67.9932 -34.9456 -34.9456 -34.6582 -34.6582 -34.6582 -34.6582 -22.8590 -22.8590 -17.3145 -17.3145 -16.6827 -16.6827 -16.6827 -16.6827 -6.5268 -6.5268 -6.2704 -6.2704 -6.2616 -6.2616 0.3283 0.3283 0.4153 0.4153 0.4235 0.4235 2.0999 2.0999 2.1156 2.1156 2.1763 2.1763 2.3305 2.3305 2.4338 2.4338 2.4680 2.4680 10.2823 10.2823 12.9704 12.9704 12.9704 12.9704 15.0291 15.0292 k = 0.0652 0.0652 0.0652 ( 3260 PWs) bands (ev): -67.9932 -67.9932 -34.9456 -34.9456 -34.6583 -34.6583 -34.6582 -34.6582 -22.8582 -22.8582 -17.3113 -17.3113 -16.6843 -16.6843 -16.6842 -16.6842 -6.5260 -6.5260 -6.2706 -6.2706 -6.2595 -6.2595 0.3154 0.3154 0.4259 0.4259 0.4341 0.4341 2.0884 2.0884 2.1045 2.1045 2.1806 2.1806 2.3036 2.3036 2.4292 2.4292 2.4654 2.4654 10.3288 10.3288 12.9969 12.9969 12.9969 12.9969 15.0384 15.0384 k = 0.0725 0.0725 0.0725 ( 3260 PWs) bands (ev): -67.9932 -67.9932 -34.9457 -34.9457 -34.6583 -34.6583 -34.6583 -34.6583 -22.8575 -22.8575 -17.3077 -17.3077 -16.6860 -16.6860 -16.6859 -16.6859 -6.5252 -6.5252 -6.2708 -6.2708 -6.2573 -6.2573 0.3012 0.3012 0.4377 0.4377 0.4460 0.4460 2.0757 2.0757 2.0920 2.0920 2.1857 2.1857 2.2730 2.2730 2.4250 2.4250 2.4627 2.4627 10.3800 10.3800 13.0262 13.0262 13.0263 13.0263 15.0483 15.0483 k = 0.0797 0.0797 0.0797 ( 3266 PWs) bands (ev): -67.9932 -67.9932 -34.9458 -34.9458 -34.6584 -34.6584 -34.6584 -34.6584 -22.8566 -22.8566 -17.3038 -17.3038 -16.6878 -16.6878 -16.6877 -16.6877 -6.5245 -6.5245 -6.2712 -6.2712 -6.2549 -6.2549 0.2857 0.2857 0.4506 0.4506 0.4591 0.4591 2.0617 2.0617 2.0781 2.0781 2.1915 2.1915 2.2395 2.2395 2.4211 2.4211 2.4599 2.4599 10.4359 10.4359 13.0583 13.0583 13.0584 13.0584 15.0587 15.0588 k = 0.0870 0.0870 0.0870 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9458 -34.9458 -34.6585 -34.6585 -34.6585 -34.6585 -22.8557 -22.8557 -17.2995 -17.2995 -16.6898 -16.6898 -16.6897 -16.6897 -6.5237 -6.5237 -6.2715 -6.2715 -6.2524 -6.2524 0.2690 0.2690 0.4648 0.4648 0.4734 0.4734 2.0466 2.0466 2.0629 2.0629 2.1980 2.1980 2.2033 2.2033 2.4176 2.4176 2.4570 2.4570 10.4961 10.4961 13.0930 13.0930 13.0931 13.0931 15.0696 15.0696 k = 0.0942 0.0942 0.0942 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9459 -34.9459 -34.6586 -34.6586 -34.6585 -34.6585 -22.8547 -22.8547 -17.2948 -17.2948 -16.6920 -16.6920 -16.6918 -16.6918 -6.5230 -6.5230 -6.2720 -6.2720 -6.2498 -6.2498 0.2512 0.2512 0.4801 0.4801 0.4889 0.4889 2.0304 2.0304 2.0464 2.0464 2.1647 2.1647 2.2051 2.2051 2.4143 2.4143 2.4541 2.4541 10.5604 10.5604 13.1303 13.1303 13.1303 13.1303 15.0808 15.0808 k = 0.1014 0.1014 0.1014 ( 3251 PWs) bands (ev): -67.9932 -67.9932 -34.9460 -34.9460 -34.6586 -34.6586 -34.6586 -34.6586 -22.8536 -22.8536 -17.2898 -17.2898 -16.6943 -16.6943 -16.6941 -16.6941 -6.5224 -6.5224 -6.2726 -6.2726 -6.2471 -6.2471 0.2323 0.2323 0.4965 0.4965 0.5055 0.5055 2.0132 2.0132 2.0288 2.0288 2.1241 2.1241 2.2127 2.2127 2.4113 2.4113 2.4514 2.4514 10.6287 10.6287 13.1699 13.1699 13.1700 13.1700 15.0921 15.0922 k = 0.1087 0.1087 0.1087 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9461 -34.9461 -34.6587 -34.6587 -34.6587 -34.6587 -22.8525 -22.8525 -17.2844 -17.2844 -16.6967 -16.6967 -16.6965 -16.6965 -6.5219 -6.5219 -6.2733 -6.2733 -6.2444 -6.2444 0.2124 0.2124 0.5139 0.5139 0.5232 0.5232 1.9949 1.9949 2.0100 2.0100 2.0817 2.0817 2.2208 2.2208 2.4084 2.4084 2.4485 2.4485 10.7006 10.7006 13.2118 13.2118 13.2119 13.2119 15.1033 15.1033 k = 0.1159 0.1159 0.1159 ( 3263 PWs) bands (ev): -67.9932 -67.9932 -34.9462 -34.9462 -34.6589 -34.6589 -34.6588 -34.6588 -22.8513 -22.8513 -17.2786 -17.2786 -16.6993 -16.6993 -16.6991 -16.6991 -6.5214 -6.5214 -6.2741 -6.2741 -6.2417 -6.2417 0.1915 0.1915 0.5325 0.5325 0.5420 0.5420 1.9758 1.9758 1.9901 1.9901 2.0379 2.0379 2.2295 2.2295 2.4057 2.4057 2.4458 2.4458 10.7758 10.7758 13.2558 13.2558 13.2559 13.2559 15.1143 15.1143 k = 0.1232 0.1232 0.1232 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9463 -34.9463 -34.6590 -34.6590 -34.6589 -34.6589 -22.8501 -22.8501 -17.2725 -17.2725 -16.7020 -16.7020 -16.7018 -16.7018 -6.5211 -6.5211 -6.2750 -6.2750 -6.2390 -6.2390 0.1698 0.1698 0.5520 0.5520 0.5618 0.5618 1.9559 1.9559 1.9684 1.9684 1.9937 1.9937 2.2387 2.2387 2.4032 2.4032 2.4432 2.4432 10.8543 10.8543 13.3019 13.3019 13.3020 13.3020 15.1248 15.1248 k = 0.1304 0.1304 0.1304 ( 3254 PWs) bands (ev): -67.9931 -67.9931 -34.9464 -34.9464 -34.6590 -34.6590 -34.6590 -34.6590 -22.8489 -22.8489 -17.2660 -17.2660 -16.7048 -16.7048 -16.7045 -16.7045 -6.5210 -6.5210 -6.2761 -6.2761 -6.2364 -6.2364 0.1473 0.1473 0.5727 0.5727 0.5827 0.5827 1.9353 1.9353 1.9395 1.9395 1.9550 1.9550 2.2483 2.2483 2.4010 2.4010 2.4408 2.4408 10.9356 10.9356 13.3498 13.3498 13.3499 13.3499 15.1348 15.1348 k = 0.1377 0.1377 0.1377 ( 3254 PWs) bands (ev): -67.9931 -67.9931 -34.9465 -34.9465 -34.6592 -34.6592 -34.6592 -34.6592 -22.8475 -22.8475 -17.2592 -17.2592 -16.7077 -16.7077 -16.7074 -16.7074 -6.5211 -6.5211 -6.2773 -6.2773 -6.2339 -6.2339 0.1240 0.1240 0.5942 0.5942 0.6045 0.6045 1.8958 1.8958 1.9141 1.9141 1.9296 1.9296 2.2585 2.2585 2.3990 2.3990 2.4385 2.4385 11.0195 11.0195 13.3993 13.3993 13.3994 13.3994 15.1439 15.1439 k = 0.1449 0.1449 0.1449 ( 3260 PWs) bands (ev): -67.9931 -67.9931 -34.9466 -34.9466 -34.6593 -34.6593 -34.6593 -34.6593 -22.8462 -22.8462 -17.2520 -17.2520 -16.7107 -16.7107 -16.7105 -16.7105 -6.5213 -6.5213 -6.2787 -6.2787 -6.2316 -6.2316 0.1000 0.1000 0.6166 0.6166 0.6272 0.6272 1.8486 1.8486 1.8922 1.8922 1.9064 1.9064 2.2690 2.2690 2.3972 2.3972 2.4364 2.4364 11.1059 11.1059 13.4504 13.4504 13.4505 13.4505 15.1521 15.1521 k = 0.1522 0.1522 0.1522 ( 3260 PWs) bands (ev): -67.9931 -67.9931 -34.9467 -34.9467 -34.6594 -34.6594 -34.6594 -34.6594 -22.8448 -22.8448 -17.2445 -17.2445 -16.7139 -16.7139 -16.7136 -16.7136 -6.5217 -6.5217 -6.2802 -6.2802 -6.2295 -6.2295 0.0754 0.0754 0.6399 0.6399 0.6509 0.6509 1.8007 1.8007 1.8699 1.8699 1.8831 1.8831 2.2799 2.2799 2.3957 2.3957 2.4346 2.4346 11.1943 11.1943 13.5027 13.5027 13.5028 13.5028 15.1591 15.1591 k = 0.1594 0.1594 0.1594 ( 3260 PWs) bands (ev): -67.9931 -67.9931 -34.9469 -34.9469 -34.6596 -34.6596 -34.6596 -34.6596 -22.8434 -22.8434 -17.2367 -17.2367 -16.7171 -16.7171 -16.7168 -16.7168 -6.5224 -6.5224 -6.2820 -6.2820 -6.2277 -6.2277 0.0502 0.0502 0.6641 0.6641 0.6754 0.6754 1.7525 1.7525 1.8473 1.8473 1.8596 1.8596 2.2913 2.2913 2.3944 2.3944 2.4330 2.4330 11.2845 11.2845 13.5562 13.5562 13.5562 13.5562 15.1649 15.1649 k = 0.1667 0.1667 0.1667 ( 3278 PWs) bands (ev): -67.9931 -67.9931 -34.9470 -34.9470 -34.6598 -34.6598 -34.6597 -34.6597 -22.8420 -22.8420 -17.2285 -17.2285 -16.7204 -16.7204 -16.7200 -16.7200 -6.5233 -6.5233 -6.2839 -6.2839 -6.2261 -6.2261 0.0243 0.0243 0.6889 0.6889 0.7006 0.7006 1.7045 1.7045 1.8243 1.8243 1.8357 1.8357 2.3029 2.3029 2.3935 2.3935 2.4317 2.4317 11.3763 11.3763 13.6105 13.6105 13.6105 13.6105 15.1694 15.1694 k = 0.1739 0.1739 0.1739 ( 3254 PWs) bands (ev): -67.9931 -67.9931 -34.9471 -34.9471 -34.6599 -34.6599 -34.6598 -34.6598 -22.8405 -22.8405 -17.2200 -17.2200 -16.7237 -16.7237 -16.7234 -16.7234 -6.5244 -6.5244 -6.2860 -6.2860 -6.2249 -6.2249 -0.0019 -0.0019 0.7146 0.7146 0.7267 0.7267 1.6568 1.6568 1.8012 1.8012 1.8118 1.8118 2.3150 2.3150 2.3931 2.3931 2.4308 2.4308 11.4694 11.4694 13.6654 13.6654 13.6654 13.6654 15.1724 15.1724 k = 0.1812 0.1812 0.1812 ( 3248 PWs) bands (ev): -67.9931 -67.9931 -34.9472 -34.9472 -34.6600 -34.6600 -34.6599 -34.6599 -22.8391 -22.8391 -17.2112 -17.2112 -16.7272 -16.7272 -16.7268 -16.7268 -6.5258 -6.5258 -6.2884 -6.2884 -6.2240 -6.2240 -0.0287 -0.0287 0.7409 0.7409 0.7534 0.7534 1.6098 1.6098 1.7780 1.7780 1.7878 1.7878 2.3273 2.3273 2.3930 2.3930 2.4303 2.4303 11.5634 11.5634 13.7206 13.7206 13.7207 13.7207 15.1740 15.1740 k = 0.1884 0.1884 0.1884 ( 3248 PWs) bands (ev): -67.9931 -67.9931 -34.9474 -34.9474 -34.6601 -34.6601 -34.6601 -34.6601 -22.8376 -22.8376 -17.2021 -17.2021 -16.7307 -16.7307 -16.7302 -16.7302 -6.5275 -6.5275 -6.2909 -6.2909 -6.2236 -6.2236 -0.0559 -0.0559 0.7678 0.7678 0.7807 0.7807 1.5635 1.5635 1.7548 1.7548 1.7636 1.7636 2.3398 2.3398 2.3933 2.3933 2.4300 2.4300 11.6581 11.6581 13.7758 13.7758 13.7759 13.7759 15.1741 15.1741 k = 0.1957 0.1957 0.1957 ( 3248 PWs) bands (ev): -67.9931 -67.9931 -34.9475 -34.9475 -34.6603 -34.6603 -34.6602 -34.6602 -22.8361 -22.8361 -17.1927 -17.1927 -16.7342 -16.7342 -16.7338 -16.7338 -6.5294 -6.5294 -6.2936 -6.2936 -6.2235 -6.2235 -0.0836 -0.0836 0.7951 0.7951 0.8085 0.8085 1.5184 1.5184 1.7316 1.7316 1.7395 1.7395 2.3526 2.3526 2.3941 2.3941 2.4302 2.4302 11.7533 11.7533 13.8306 13.8306 13.8307 13.8307 15.1729 15.1729 k = 0.2029 0.2029 0.2029 ( 3254 PWs) bands (ev): -67.9931 -67.9931 -34.9477 -34.9477 -34.6604 -34.6604 -34.6604 -34.6604 -22.8346 -22.8346 -17.1831 -17.1831 -16.7378 -16.7378 -16.7373 -16.7373 -6.5316 -6.5316 -6.2966 -6.2966 -6.2240 -6.2240 -0.1118 -0.1118 0.8228 0.8228 0.8368 0.8368 1.4744 1.4744 1.7086 1.7086 1.7155 1.7155 2.3653 2.3653 2.3955 2.3955 2.4307 2.4307 11.8485 11.8485 13.8845 13.8845 13.8847 13.8847 15.1706 15.1706 k = 0.2101 0.2101 0.2101 ( 3251 PWs) bands (ev): -67.9931 -67.9931 -34.9478 -34.9478 -34.6606 -34.6606 -34.6605 -34.6605 -22.8331 -22.8331 -17.1732 -17.1732 -16.7414 -16.7414 -16.7409 -16.7409 -6.5341 -6.5341 -6.2998 -6.2998 -6.2249 -6.2249 -0.1404 -0.1404 0.8510 0.8510 0.8655 0.8655 1.4318 1.4318 1.6858 1.6858 1.6918 1.6918 2.3778 2.3778 2.3979 2.3979 2.4317 2.4317 11.9434 11.9434 13.9370 13.9370 13.9373 13.9373 15.1672 15.1672 k = 0.2174 0.2174 0.2174 ( 3251 PWs) bands (ev): -67.9931 -67.9931 -34.9479 -34.9479 -34.6607 -34.6607 -34.6607 -34.6607 -22.8317 -22.8317 -17.1631 -17.1631 -16.7451 -16.7451 -16.7445 -16.7445 -6.5369 -6.5369 -6.3032 -6.3032 -6.2264 -6.2264 -0.1694 -0.1694 0.8794 0.8794 0.8944 0.8944 1.3910 1.3910 1.6634 1.6634 1.6683 1.6683 2.3888 2.3888 2.4024 2.4024 2.4332 2.4332 12.0379 12.0379 13.9874 13.9874 13.9878 13.9878 15.1635 15.1635 k = 0.2246 0.2246 0.2246 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9481 -34.9481 -34.6609 -34.6609 -34.6608 -34.6608 -22.8302 -22.8302 -17.1527 -17.1527 -16.7487 -16.7487 -16.7482 -16.7482 -6.5399 -6.5399 -6.3068 -6.3068 -6.2284 -6.2284 -0.1989 -0.1989 0.9078 0.9078 0.9235 0.9235 1.3518 1.3518 1.6413 1.6413 1.6451 1.6451 2.3960 2.3960 2.4114 2.4114 2.4353 2.4353 12.1314 12.1314 14.0351 14.0351 14.0356 14.0356 15.1601 15.1601 k = 0.2319 0.2319 0.2319 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9483 -34.9483 -34.6611 -34.6611 -34.6610 -34.6610 -22.8287 -22.8287 -17.1422 -17.1422 -16.7524 -16.7524 -16.7518 -16.7518 -6.5432 -6.5432 -6.3106 -6.3106 -6.2309 -6.2309 -0.2288 -0.2288 0.9363 0.9363 0.9527 0.9527 1.3147 1.3147 1.6198 1.6198 1.6225 1.6225 2.4006 2.4006 2.4237 2.4237 2.4379 2.4379 12.2237 12.2237 14.0791 14.0791 14.0797 14.0797 15.1578 15.1578 k = 0.2391 0.2391 0.2391 ( 3257 PWs) bands (ev): -67.9931 -67.9931 -34.9484 -34.9484 -34.6612 -34.6612 -34.6611 -34.6611 -22.8273 -22.8273 -17.1314 -17.1314 -16.7561 -16.7561 -16.7555 -16.7555 -6.5468 -6.5468 -6.3146 -6.3146 -6.2340 -6.2340 -0.2591 -0.2591 0.9647 0.9647 0.9818 0.9818 1.2797 1.2797 1.5990 1.5990 1.6005 1.6005 2.4049 2.4049 2.4371 2.4371 2.4410 2.4410 12.3144 12.3144 14.1185 14.1185 14.1193 14.1193 15.1575 15.1575 k = 0.2464 0.2464 0.2464 ( 3275 PWs) bands (ev): -67.9931 -67.9931 -34.9486 -34.9486 -34.6614 -34.6614 -34.6613 -34.6613 -22.8259 -22.8259 -17.1205 -17.1205 -16.7598 -16.7598 -16.7591 -16.7591 -6.5507 -6.5507 -6.3188 -6.3188 -6.2377 -6.2377 -0.2899 -0.2899 0.9927 0.9927 1.0106 1.0106 1.2468 1.2468 1.5789 1.5789 1.5790 1.5790 2.4093 2.4093 2.4448 2.4448 2.4509 2.4509 12.4030 12.4030 14.1522 14.1522 14.1531 14.1531 15.1602 15.1602 k = 0.2536 0.2536 0.2536 ( 3269 PWs) bands (ev): -67.9931 -67.9931 -34.9487 -34.9487 -34.6615 -34.6615 -34.6615 -34.6615 -22.8245 -22.8245 -17.1094 -17.1094 -16.7634 -16.7634 -16.7627 -16.7627 -6.5548 -6.5548 -6.3232 -6.3232 -6.2419 -6.2419 -0.3210 -0.3210 1.0204 1.0204 1.0391 1.0391 1.2163 1.2163 1.5584 1.5584 1.5597 1.5597 2.4144 2.4144 2.4492 2.4492 2.4649 2.4649 12.4893 12.4893 14.1793 14.1793 14.1802 14.1802 15.1672 15.1672 k = 0.2609 0.2609 0.2609 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9488 -34.9488 -34.6617 -34.6617 -34.6616 -34.6616 -22.8231 -22.8231 -17.0982 -17.0982 -16.7670 -16.7670 -16.7663 -16.7663 -6.5592 -6.5592 -6.3277 -6.3277 -6.2467 -6.2467 -0.3524 -0.3524 1.0474 1.0474 1.0670 1.0670 1.1883 1.1883 1.5386 1.5386 1.5414 1.5414 2.4200 2.4200 2.4543 2.4543 2.4790 2.4790 12.5728 12.5728 14.1987 14.1987 14.1998 14.1998 15.1793 15.1793 k = 0.2681 0.2681 0.2681 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9490 -34.9490 -34.6618 -34.6618 -34.6618 -34.6618 -22.8217 -22.8217 -17.0869 -17.0869 -16.7706 -16.7706 -16.7699 -16.7699 -6.5638 -6.5638 -6.3325 -6.3325 -6.2520 -6.2520 -0.3842 -0.3842 1.0736 1.0736 1.0940 1.0940 1.1629 1.1629 1.5200 1.5200 1.5244 1.5244 2.4262 2.4262 2.4600 2.4600 2.4931 2.4931 12.6531 12.6531 14.2099 14.2099 14.2109 14.2109 15.1973 15.1973 k = 0.2754 0.2754 0.2754 ( 3263 PWs) bands (ev): -67.9931 -67.9931 -34.9491 -34.9491 -34.6620 -34.6620 -34.6619 -34.6619 -22.8204 -22.8204 -17.0755 -17.0755 -16.7742 -16.7742 -16.7734 -16.7734 -6.5686 -6.5686 -6.3374 -6.3374 -6.2579 -6.2579 -0.4163 -0.4163 1.0985 1.0985 1.1185 1.1185 1.1413 1.1413 1.5027 1.5027 1.5088 1.5088 2.4332 2.4332 2.4665 2.4665 2.5072 2.5072 12.7299 12.7299 14.2124 14.2124 14.2134 14.2134 15.2217 15.2217 k = 0.2826 0.2826 0.2826 ( 3269 PWs) bands (ev): -67.9931 -67.9931 -34.9493 -34.9493 -34.6622 -34.6622 -34.6621 -34.6621 -22.8191 -22.8191 -17.0641 -17.0641 -16.7777 -16.7777 -16.7769 -16.7769 -6.5736 -6.5736 -6.3424 -6.3424 -6.2642 -6.2642 -0.4485 -0.4485 1.1166 1.1166 1.1220 1.1220 1.1472 1.1472 1.4869 1.4869 1.4948 1.4948 2.4408 2.4408 2.4736 2.4736 2.5212 2.5212 12.8027 12.8027 14.2065 14.2065 14.2074 14.2074 15.2525 15.2525 k = 0.2899 0.2899 0.2899 ( 3269 PWs) bands (ev): -67.9931 -67.9931 -34.9494 -34.9494 -34.6623 -34.6623 -34.6623 -34.6623 -22.8178 -22.8178 -17.0526 -17.0526 -16.7812 -16.7812 -16.7804 -16.7804 -6.5789 -6.5789 -6.3475 -6.3475 -6.2711 -6.2711 -0.4810 -0.4810 1.0992 1.0992 1.1436 1.1436 1.1691 1.1691 1.4731 1.4731 1.4829 1.4829 2.4491 2.4491 2.4815 2.4815 2.5352 2.5352 12.8711 12.8711 14.1926 14.1926 14.1934 14.1934 15.2895 15.2895 k = 0.2971 0.2971 0.2971 ( 3275 PWs) bands (ev): -67.9931 -67.9931 -34.9496 -34.9496 -34.6625 -34.6625 -34.6624 -34.6624 -22.8166 -22.8166 -17.0412 -17.0412 -16.7846 -16.7846 -16.7838 -16.7838 -6.5843 -6.5843 -6.3528 -6.3528 -6.2783 -6.2783 -0.5136 -0.5136 1.0835 1.0835 1.1628 1.1628 1.1893 1.1893 1.4618 1.4618 1.4734 1.4734 2.4581 2.4581 2.4901 2.4901 2.5491 2.5491 12.9349 12.9349 14.1715 14.1715 14.1721 14.1721 15.3319 15.3319 k = 0.3043 0.3043 0.3043 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6626 -34.6626 -34.6626 -34.6626 -22.8154 -22.8154 -17.0297 -17.0297 -16.7880 -16.7880 -16.7871 -16.7871 -6.5898 -6.5898 -6.3581 -6.3581 -6.2860 -6.2860 -0.5461 -0.5461 1.0701 1.0701 1.1791 1.1791 1.2066 1.2066 1.4536 1.4536 1.4668 1.4668 2.4679 2.4679 2.4995 2.4995 2.5628 2.5628 12.9937 12.9937 14.1440 14.1440 14.1445 14.1445 15.3792 15.3792 k = 0.3116 0.3116 0.3116 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9499 -34.9499 -34.6628 -34.6628 -34.6627 -34.6627 -22.8143 -22.8143 -17.0184 -17.0184 -16.7912 -16.7912 -16.7904 -16.7904 -6.5955 -6.5955 -6.3635 -6.3635 -6.2940 -6.2940 -0.5786 -0.5786 1.0588 1.0588 1.1922 1.1922 1.2202 1.2202 1.4490 1.4490 1.4633 1.4633 2.4784 2.4784 2.5095 2.5095 2.5763 2.5763 13.0472 13.0472 14.1112 14.1112 14.1115 14.1115 15.4306 15.4306 k = 0.3188 0.3188 0.3188 ( 3271 PWs) bands (ev): -67.9931 -67.9931 -34.9500 -34.9500 -34.6629 -34.6629 -34.6629 -34.6629 -22.8132 -22.8132 -17.0071 -17.0071 -16.7945 -16.7945 -16.7936 -16.7936 -6.6014 -6.6014 -6.3689 -6.3689 -6.3023 -6.3023 -0.6108 -0.6108 1.0497 1.0497 1.2017 1.2017 1.2295 1.2295 1.4486 1.4486 1.4633 1.4633 2.4896 2.4896 2.5203 2.5203 2.5897 2.5897 13.0954 13.0954 14.0740 14.0740 14.0741 14.0741 15.4853 15.4853 k = 0.3261 0.3261 0.3261 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9501 -34.9501 -34.6630 -34.6630 -34.6630 -34.6630 -22.8121 -22.8121 -16.9959 -16.9959 -16.7976 -16.7976 -16.7967 -16.7967 -6.6073 -6.6073 -6.3744 -6.3744 -6.3108 -6.3108 -0.6428 -0.6428 1.0427 1.0427 1.2076 1.2076 1.2344 1.2344 1.4524 1.4524 1.4668 1.4668 2.5014 2.5014 2.5317 2.5317 2.6027 2.6027 13.1381 13.1381 14.0331 14.0331 14.0332 14.0332 15.5426 15.5426 k = 0.3333 0.3333 0.3333 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9503 -34.9503 -34.6632 -34.6632 -34.6631 -34.6631 -22.8111 -22.8111 -16.9849 -16.9849 -16.8006 -16.8006 -16.7997 -16.7997 -6.6133 -6.6133 -6.3799 -6.3799 -6.3196 -6.3196 -0.6744 -0.6744 1.0375 1.0375 1.2100 1.2100 1.2352 1.2352 1.4600 1.4600 1.4734 1.4734 2.5139 2.5139 2.5438 2.5438 2.6156 2.6156 13.1752 13.1752 13.9893 13.9893 13.9896 13.9896 15.6021 15.6021 k = 0.3406 0.3406 0.3406 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9504 -34.9504 -34.6633 -34.6633 -34.6633 -34.6633 -22.8101 -22.8101 -16.9740 -16.9740 -16.8036 -16.8036 -16.8026 -16.8026 -6.6194 -6.6194 -6.3853 -6.3853 -6.3285 -6.3285 -0.7056 -0.7056 1.0341 1.0341 1.2095 1.2095 1.2326 1.2326 1.4707 1.4707 1.4826 1.4826 2.5270 2.5270 2.5565 2.5565 2.6281 2.6281 13.2069 13.2069 13.9435 13.9435 13.9440 13.9440 15.6632 15.6632 k = 0.3478 0.3478 0.3478 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9505 -34.9505 -34.6634 -34.6634 -34.6634 -34.6634 -22.8091 -22.8091 -16.9634 -16.9634 -16.8064 -16.8064 -16.8054 -16.8054 -6.6255 -6.6255 -6.3908 -6.3908 -6.3375 -6.3375 -0.7361 -0.7361 1.0324 1.0324 1.2067 1.2067 1.2276 1.2276 1.4834 1.4834 1.4937 1.4937 2.5405 2.5405 2.5696 2.5696 2.6404 2.6404 13.2334 13.2334 13.8963 13.8963 13.8969 13.8969 15.7255 15.7255 k = 0.3551 0.3551 0.3551 ( 3277 PWs) bands (ev): -67.9930 -67.9930 -34.9506 -34.9506 -34.6636 -34.6636 -34.6635 -34.6635 -22.8082 -22.8082 -16.9530 -16.9530 -16.8092 -16.8092 -16.8082 -16.8082 -6.6315 -6.6315 -6.3961 -6.3961 -6.3466 -6.3466 -0.7661 -0.7661 1.0322 1.0322 1.2022 1.2022 1.2209 1.2209 1.4974 1.4974 1.5061 1.5061 2.5545 2.5545 2.5833 2.5833 2.6523 2.6523 13.2548 13.2548 13.8483 13.8483 13.8490 13.8490 15.7887 15.7887 k = 0.3623 0.3623 0.3623 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9507 -34.9507 -34.6637 -34.6637 -34.6637 -34.6637 -22.8074 -22.8074 -16.9429 -16.9429 -16.8118 -16.8118 -16.8108 -16.8108 -6.6376 -6.6376 -6.4014 -6.4014 -6.3556 -6.3556 -0.7951 -0.7951 1.0333 1.0333 1.1965 1.1965 1.2132 1.2132 1.5121 1.5121 1.5194 1.5194 2.5688 2.5688 2.5973 2.5973 2.6638 2.6638 13.2715 13.2715 13.7998 13.7998 13.8007 13.8007 15.8523 15.8523 k = 0.3696 0.3696 0.3696 ( 3274 PWs) bands (ev): -67.9930 -67.9930 -34.9509 -34.9509 -34.6638 -34.6638 -34.6638 -34.6638 -22.8066 -22.8066 -16.9330 -16.9330 -16.8144 -16.8144 -16.8133 -16.8133 -6.6436 -6.6436 -6.4066 -6.4066 -6.3645 -6.3645 -0.8233 -0.8233 1.0355 1.0355 1.1901 1.1901 1.2049 1.2049 1.5269 1.5269 1.5330 1.5330 2.5834 2.5834 2.6115 2.6115 2.6749 2.6749 13.2839 13.2839 13.7515 13.7515 13.7525 13.7525 15.9162 15.9162 k = 0.3768 0.3768 0.3768 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9510 -34.9510 -34.6639 -34.6639 -34.6639 -34.6639 -22.8058 -22.8058 -16.9235 -16.9235 -16.8168 -16.8168 -16.8157 -16.8157 -6.6495 -6.6495 -6.4116 -6.4116 -6.3734 -6.3734 -0.8505 -0.8505 1.0387 1.0387 1.1832 1.1832 1.1964 1.1964 1.5416 1.5416 1.5465 1.5465 2.5981 2.5981 2.6260 2.6260 2.6857 2.6857 13.2925 13.2925 13.7037 13.7037 13.7048 13.7048 15.9801 15.9801 k = 0.3841 0.3841 0.3841 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9511 -34.9511 -34.6640 -34.6640 -34.6640 -34.6640 -22.8051 -22.8051 -16.9144 -16.9144 -16.8191 -16.8191 -16.8180 -16.8180 -6.6553 -6.6553 -6.4165 -6.4165 -6.3820 -6.3820 -0.8766 -0.8766 1.0428 1.0428 1.1761 1.1761 1.1878 1.1878 1.5557 1.5557 1.5598 1.5598 2.6129 2.6129 2.6405 2.6405 2.6959 2.6959 13.2975 13.2975 13.6568 13.6568 13.6580 13.6580 16.0437 16.0437 k = 0.3913 0.3913 0.3913 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9512 -34.9512 -34.6641 -34.6641 -34.6641 -34.6641 -22.8044 -22.8044 -16.9056 -16.9056 -16.8213 -16.8213 -16.8202 -16.8202 -6.6610 -6.6610 -6.4212 -6.4212 -6.3903 -6.3903 -0.9016 -0.9016 1.0475 1.0475 1.1690 1.1690 1.1794 1.1794 1.5693 1.5693 1.5726 1.5726 2.6275 2.6275 2.6549 2.6549 2.7058 2.7058 13.2995 13.2995 13.6111 13.6111 13.6123 13.6123 16.1068 16.1068 k = 0.3986 0.3986 0.3986 ( 3277 PWs) bands (ev): -67.9930 -67.9930 -34.9513 -34.9513 -34.6642 -34.6642 -34.6642 -34.6642 -22.8038 -22.8038 -16.8973 -16.8973 -16.8233 -16.8233 -16.8222 -16.8222 -6.6664 -6.6664 -6.4257 -6.4257 -6.3984 -6.3984 -0.9253 -0.9253 1.0528 1.0528 1.1620 1.1620 1.1713 1.1713 1.5821 1.5821 1.5848 1.5848 2.6420 2.6420 2.6692 2.6692 2.7151 2.7151 13.2990 13.2990 13.5670 13.5670 13.5683 13.5683 16.1691 16.1692 k = 0.4058 0.4058 0.4058 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9513 -34.9513 -34.6643 -34.6643 -34.6643 -34.6643 -22.8032 -22.8032 -16.8894 -16.8894 -16.8252 -16.8252 -16.8241 -16.8241 -6.6717 -6.6717 -6.4300 -6.4300 -6.4062 -6.4062 -0.9477 -0.9477 1.0585 1.0585 1.1553 1.1553 1.1636 1.1636 1.5942 1.5942 1.5963 1.5963 2.6560 2.6560 2.6832 2.6832 2.7240 2.7240 13.2965 13.2965 13.5247 13.5247 13.5260 13.5260 16.2305 16.2306 k = 0.4130 0.4130 0.4130 ( 3271 PWs) bands (ev): -67.9930 -67.9930 -34.9514 -34.9514 -34.6644 -34.6644 -34.6644 -34.6644 -22.8026 -22.8026 -16.8820 -16.8820 -16.8270 -16.8270 -16.8259 -16.8259 -6.6768 -6.6768 -6.4341 -6.4341 -6.4135 -6.4135 -0.9687 -0.9687 1.0644 1.0644 1.1489 1.1489 1.1563 1.1563 1.6053 1.6053 1.6070 1.6070 2.6696 2.6696 2.6967 2.6967 2.7324 2.7324 13.2923 13.2923 13.4845 13.4845 13.4859 13.4859 16.2906 16.2908 k = 0.4203 0.4203 0.4203 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9515 -34.9515 -34.6645 -34.6645 -34.6644 -34.6644 -22.8021 -22.8021 -16.8750 -16.8750 -16.8287 -16.8287 -16.8276 -16.8276 -6.6815 -6.6815 -6.4379 -6.4379 -6.4204 -6.4204 -0.9883 -0.9883 1.0703 1.0703 1.1429 1.1429 1.1494 1.1494 1.6156 1.6156 1.6170 1.6170 2.6826 2.6826 2.7098 2.7098 2.7403 2.7403 13.2869 13.2869 13.4466 13.4466 13.4481 13.4481 16.3492 16.3492 k = 0.4275 0.4275 0.4275 ( 3250 PWs) bands (ev): -67.9930 -67.9930 -34.9515 -34.9515 -34.6645 -34.6645 -34.6645 -34.6645 -22.8017 -22.8017 -16.8686 -16.8686 -16.8302 -16.8302 -16.8290 -16.8290 -6.6860 -6.6860 -6.4414 -6.4414 -6.4268 -6.4268 -1.0063 -1.0063 1.0764 1.0764 1.1374 1.1374 1.1432 1.1432 1.6250 1.6250 1.6261 1.6261 2.6948 2.6948 2.7222 2.7222 2.7477 2.7477 13.2809 13.2809 13.4113 13.4113 13.4128 13.4128 16.4059 16.4088 k = 0.4348 0.4348 0.4348 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9516 -34.9516 -34.6646 -34.6646 -34.6646 -34.6646 -22.8013 -22.8013 -16.8628 -16.8628 -16.8316 -16.8316 -16.8304 -16.8304 -6.6902 -6.6902 -6.4447 -6.4447 -6.4328 -6.4328 -1.0228 -1.0228 1.0820 1.0820 1.1322 1.1322 1.1374 1.1374 1.6335 1.6335 1.6343 1.6343 2.7061 2.7061 2.7338 2.7338 2.7545 2.7545 13.2741 13.2741 13.3788 13.3788 13.3803 13.3803 16.4602 16.4629 k = 0.4420 0.4420 0.4420 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9516 -34.9516 -34.6646 -34.6646 -34.6646 -34.6646 -22.8009 -22.8009 -16.8575 -16.8575 -16.8328 -16.8328 -16.8317 -16.8317 -6.6940 -6.6940 -6.4476 -6.4476 -6.4381 -6.4381 -1.0377 -1.0377 1.0875 1.0875 1.1276 1.1276 1.1323 1.1323 1.6410 1.6410 1.6417 1.6417 2.7164 2.7164 2.7445 2.7445 2.7609 2.7609 13.2673 13.2673 13.3492 13.3492 13.3507 13.3507 16.5117 16.5117 k = 0.4493 0.4493 0.4493 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6647 -34.6647 -34.6647 -34.6647 -22.8006 -22.8006 -16.8528 -16.8528 -16.8339 -16.8339 -16.8328 -16.8328 -6.6974 -6.6974 -6.4503 -6.4503 -6.4430 -6.4430 -1.0510 -1.0510 1.0926 1.0926 1.1235 1.1235 1.1277 1.1277 1.6477 1.6477 1.6481 1.6481 2.7256 2.7256 2.7542 2.7542 2.7666 2.7666 13.2606 13.2606 13.3227 13.3227 13.3242 13.3242 16.5599 16.5599 k = 0.4565 0.4565 0.4565 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6647 -34.6647 -34.6647 -34.6647 -22.8003 -22.8003 -16.8486 -16.8486 -16.8349 -16.8349 -16.8337 -16.8337 -6.7004 -6.7004 -6.4526 -6.4526 -6.4472 -6.4472 -1.0625 -1.0625 1.0971 1.0971 1.1198 1.1198 1.1237 1.1237 1.6534 1.6534 1.6537 1.6537 2.7335 2.7335 2.7628 2.7628 2.7718 2.7718 13.2543 13.2543 13.2994 13.2994 13.3010 13.3010 16.6042 16.6042 k = 0.4638 0.4638 0.4638 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6648 -34.6648 -34.6648 -34.6648 -22.8001 -22.8001 -16.8451 -16.8451 -16.8356 -16.8356 -16.8345 -16.8345 -6.7030 -6.7030 -6.4545 -6.4545 -6.4508 -6.4508 -1.0723 -1.0723 1.1011 1.1011 1.1168 1.1168 1.1203 1.1203 1.6582 1.6582 1.6585 1.6585 2.7403 2.7403 2.7702 2.7702 2.7764 2.7764 13.2485 13.2485 13.2795 13.2795 13.2811 13.2811 16.6437 16.6448 k = 0.4710 0.4710 0.4710 ( 3262 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6648 -34.6648 -34.6648 -34.6648 -22.7999 -22.7999 -16.8423 -16.8423 -16.8363 -16.8363 -16.8352 -16.8352 -6.7052 -6.7052 -6.4562 -6.4562 -6.4538 -6.4538 -1.0805 -1.0805 1.1045 1.1045 1.1142 1.1142 1.1176 1.1176 1.6622 1.6622 1.6623 1.6623 2.7458 2.7458 2.7764 2.7764 2.7803 2.7803 13.2436 13.2436 13.2631 13.2631 13.2647 13.2647 16.6781 16.6783 k = 0.4783 0.4783 0.4783 ( 3262 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6648 -34.6648 -34.6648 -34.6648 -22.7997 -22.7997 -16.8401 -16.8401 -16.8367 -16.8367 -16.8357 -16.8357 -6.7068 -6.7068 -6.4575 -6.4575 -6.4561 -6.4561 -1.0868 -1.0868 1.1070 1.1070 1.1122 1.1122 1.1155 1.1155 1.6652 1.6652 1.6653 1.6653 2.7500 2.7500 2.7813 2.7813 2.7835 2.7835 13.2396 13.2396 13.2503 13.2503 13.2518 13.2518 16.7053 16.7057 k = 0.4855 0.4855 0.4855 ( 3262 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6648 -34.6648 -22.7996 -22.7996 -16.8388 -16.8388 -16.8368 -16.8368 -16.8361 -16.8361 -6.7081 -6.7081 -6.4584 -6.4584 -6.4578 -6.4578 -1.0913 -1.0913 1.1087 1.1087 1.1108 1.1108 1.1143 1.1143 1.6674 1.6674 1.6674 1.6674 2.7530 2.7530 2.7848 2.7848 2.7858 2.7858 13.2365 13.2365 13.2412 13.2412 13.2426 13.2426 16.7258 16.7260 k = 0.4928 0.4928 0.4928 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6649 -34.6649 -22.7996 -22.7996 -16.8383 -16.8383 -16.8365 -16.8365 -16.8363 -16.8363 -6.7088 -6.7088 -6.4589 -6.4589 -6.4588 -6.4588 -1.0940 -1.0940 1.1095 1.1095 1.1100 1.1100 1.1137 1.1137 1.6687 1.6687 1.6687 1.6687 2.7548 2.7548 2.7869 2.7869 2.7872 2.7872 13.2340 13.2340 13.2363 13.2363 13.2370 13.2370 16.7384 16.7384 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -67.9930 -67.9930 -34.9520 -34.9520 -34.6650 -34.6650 -34.6650 -34.6650 -22.7995 -22.7995 -16.8383 -16.8383 -16.8364 -16.8364 -16.8364 -16.8364 -6.7091 -6.7091 -6.4591 -6.4591 -6.4591 -6.4591 -1.0951 -1.0951 1.1095 1.1095 1.1095 1.1095 1.1134 1.1134 1.6688 1.6688 1.6688 1.6688 2.7551 2.7551 2.7874 2.7874 2.7874 2.7874 13.2326 13.2326 13.2350 13.2350 13.2350 13.2350 16.7425 16.7425 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -67.9930 -67.9930 -34.9520 -34.9520 -34.6650 -34.6650 -34.6650 -34.6650 -22.7995 -22.7995 -16.8383 -16.8383 -16.8364 -16.8364 -16.8364 -16.8364 -6.7091 -6.7091 -6.4591 -6.4591 -6.4591 -6.4591 -1.0951 -1.0951 1.1095 1.1095 1.1095 1.1095 1.1134 1.1134 1.6688 1.6688 1.6688 1.6688 2.7551 2.7551 2.7874 2.7874 2.7874 2.7874 13.2326 13.2326 13.2350 13.2350 13.2350 13.2350 16.7425 16.7425 k = 0.4911 0.5000 0.4911 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6649 -34.6649 -22.7996 -22.7996 -16.8383 -16.8383 -16.8365 -16.8365 -16.8363 -16.8363 -6.7088 -6.7088 -6.4589 -6.4589 -6.4588 -6.4588 -1.0940 -1.0940 1.1095 1.1095 1.1100 1.1100 1.1137 1.1137 1.6685 1.6685 1.6689 1.6689 2.7548 2.7548 2.7869 2.7869 2.7872 2.7872 13.2340 13.2340 13.2363 13.2363 13.2370 13.2370 16.7361 16.7361 k = 0.4821 0.5000 0.4821 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6648 -34.6648 -22.7996 -22.7996 -16.8387 -16.8387 -16.8369 -16.8369 -16.8361 -16.8361 -6.7080 -6.7080 -6.4584 -6.4584 -6.4577 -6.4577 -1.0912 -1.0912 1.1084 1.1084 1.1110 1.1110 1.1144 1.1144 1.6665 1.6665 1.6682 1.6682 2.7530 2.7530 2.7846 2.7846 2.7860 2.7860 13.2366 13.2366 13.2412 13.2412 13.2426 13.2426 16.7168 16.7168 k = 0.4732 0.5000 0.4732 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6649 -34.6649 -34.6648 -34.6648 -22.7997 -22.7997 -16.8397 -16.8397 -16.8372 -16.8372 -16.8356 -16.8356 -6.7068 -6.7068 -6.4575 -6.4575 -6.4560 -6.4560 -1.0866 -1.0866 1.1063 1.1063 1.1124 1.1124 1.1162 1.1162 1.6633 1.6633 1.6671 1.6671 2.7499 2.7499 2.7808 2.7808 2.7839 2.7839 13.2400 13.2400 13.2502 13.2502 13.2520 13.2520 16.6860 16.6860 k = 0.4643 0.5000 0.4643 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6648 -34.6648 -34.6648 -34.6648 -22.7999 -22.7999 -16.8415 -16.8415 -16.8375 -16.8375 -16.8348 -16.8348 -6.7051 -6.7051 -6.4562 -6.4562 -6.4537 -6.4537 -1.0803 -1.0803 1.1031 1.1031 1.1141 1.1141 1.1190 1.1190 1.6588 1.6588 1.6656 1.6656 2.7454 2.7454 2.7755 2.7755 2.7812 2.7812 13.2444 13.2444 13.2628 13.2628 13.2651 13.2651 16.6453 16.6453 k = 0.4554 0.5000 0.4554 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6648 -34.6648 -34.6647 -34.6647 -22.8001 -22.8001 -16.8439 -16.8439 -16.8378 -16.8378 -16.8337 -16.8337 -6.7029 -6.7029 -6.4545 -6.4545 -6.4506 -6.4506 -1.0721 -1.0721 1.0990 1.0990 1.1162 1.1162 1.1230 1.1230 1.6529 1.6529 1.6636 1.6636 2.7395 2.7395 2.7690 2.7690 2.7778 2.7778 13.2501 13.2501 13.2787 13.2787 13.2819 13.2819 16.5964 16.5964 k = 0.4464 0.5000 0.4464 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6648 -34.6648 -34.6647 -34.6647 -22.8003 -22.8003 -16.8469 -16.8469 -16.8381 -16.8381 -16.8323 -16.8323 -6.7003 -6.7003 -6.4526 -6.4526 -6.4470 -6.4470 -1.0622 -1.0622 1.0941 1.0941 1.1188 1.1188 1.1278 1.1278 1.6457 1.6457 1.6612 1.6612 2.7321 2.7321 2.7611 2.7611 2.7739 2.7739 13.2568 13.2568 13.2978 13.2978 13.3024 13.3024 16.5409 16.5409 k = 0.4375 0.5000 0.4375 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6648 -34.6648 -34.6646 -34.6646 -22.8006 -22.8006 -16.8504 -16.8504 -16.8385 -16.8385 -16.8307 -16.8307 -6.6973 -6.6973 -6.4502 -6.4502 -6.4427 -6.4427 -1.0505 -1.0505 1.0884 1.0884 1.1217 1.1217 1.1336 1.1336 1.6371 1.6371 1.6584 1.6584 2.7231 2.7231 2.7522 2.7522 2.7695 2.7695 13.2647 13.2647 13.3199 13.3199 13.3265 13.3265 16.4801 16.4801 k = 0.4286 0.5000 0.4286 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6648 -34.6648 -34.6645 -34.6645 -22.8009 -22.8009 -16.8544 -16.8544 -16.8389 -16.8389 -16.8288 -16.8288 -6.6938 -6.6938 -6.4476 -6.4476 -6.4378 -6.4378 -1.0371 -1.0371 1.0819 1.0819 1.1251 1.1251 1.1403 1.1403 1.6271 1.6271 1.6552 1.6552 2.7127 2.7127 2.7422 2.7422 2.7647 2.7647 13.2735 13.2735 13.3448 13.3448 13.3541 13.3541 16.4153 16.4153 k = 0.4196 0.5000 0.4196 ( 3266 PWs) bands (ev): -67.9930 -67.9930 -34.9516 -34.9516 -34.6647 -34.6647 -34.6644 -34.6644 -22.8013 -22.8013 -16.8589 -16.8589 -16.8393 -16.8393 -16.8267 -16.8267 -6.6900 -6.6900 -6.4446 -6.4446 -6.4323 -6.4323 -1.0220 -1.0220 1.0749 1.0749 1.1290 1.1290 1.1477 1.1477 1.6157 1.6157 1.6517 1.6517 2.7008 2.7008 2.7312 2.7312 2.7594 2.7594 13.2833 13.2833 13.3723 13.3723 13.3850 13.3850 16.3472 16.3472 k = 0.4107 0.5000 0.4107 ( 3266 PWs) bands (ev): -67.9930 -67.9930 -34.9515 -34.9515 -34.6647 -34.6647 -34.6643 -34.6643 -22.8017 -22.8017 -16.8639 -16.8639 -16.8398 -16.8398 -16.8244 -16.8244 -6.6858 -6.6858 -6.4413 -6.4413 -6.4264 -6.4264 -1.0053 -1.0053 1.0674 1.0674 1.1333 1.1333 1.1560 1.1560 1.6029 1.6029 1.6479 1.6479 2.6877 2.6877 2.7193 2.7193 2.7537 2.7537 13.2939 13.2939 13.4020 13.4020 13.4191 13.4191 16.2767 16.2767 k = 0.4018 0.5000 0.4018 ( 3262 PWs) bands (ev): -67.9930 -67.9930 -34.9515 -34.9515 -34.6647 -34.6647 -34.6642 -34.6642 -22.8021 -22.8021 -16.8693 -16.8693 -16.8403 -16.8403 -16.8219 -16.8219 -6.6812 -6.6812 -6.4377 -6.4377 -6.4199 -6.4199 -0.9870 -0.9870 1.0595 1.0595 1.1381 1.1381 1.1650 1.1650 1.5887 1.5887 1.6439 1.6439 2.6734 2.6734 2.7066 2.7066 2.7475 2.7475 13.3053 13.3053 13.4336 13.4336 13.4563 13.4563 16.2043 16.2043 k = 0.3929 0.5000 0.3929 ( 3262 PWs) bands (ev): -67.9930 -67.9930 -34.9514 -34.9514 -34.6646 -34.6646 -34.6641 -34.6641 -22.8026 -22.8026 -16.8752 -16.8752 -16.8409 -16.8409 -16.8191 -16.8191 -6.6764 -6.6764 -6.4338 -6.4338 -6.4129 -6.4129 -0.9671 -0.9671 1.0513 1.0513 1.1434 1.1434 1.1747 1.1747 1.5730 1.5730 1.6397 1.6397 2.6581 2.6581 2.6930 2.6930 2.7408 2.7408 13.3173 13.3173 13.4668 13.4668 13.4964 13.4964 16.1305 16.1305 k = 0.3839 0.5000 0.3839 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9513 -34.9513 -34.6646 -34.6646 -34.6640 -34.6640 -22.8031 -22.8031 -16.8814 -16.8814 -16.8414 -16.8414 -16.8161 -16.8161 -6.6713 -6.6713 -6.4296 -6.4296 -6.4056 -6.4056 -0.9458 -0.9458 1.0429 1.0429 1.1492 1.1492 1.1850 1.1850 1.5558 1.5558 1.6354 1.6354 2.6421 2.6421 2.6786 2.6786 2.7336 2.7336 13.3298 13.3298 13.5011 13.5011 13.5394 13.5394 16.0556 16.0556 k = 0.3750 0.5000 0.3750 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9512 -34.9512 -34.6646 -34.6646 -34.6638 -34.6638 -22.8037 -22.8037 -16.8881 -16.8881 -16.8420 -16.8420 -16.8130 -16.8130 -6.6659 -6.6659 -6.4251 -6.4251 -6.3979 -6.3979 -0.9230 -0.9230 1.0344 1.0344 1.1554 1.1554 1.1957 1.1957 1.5372 1.5372 1.6311 1.6311 2.6255 2.6255 2.6635 2.6635 2.7259 2.7259 13.3427 13.3427 13.5362 13.5362 13.5850 13.5850 15.9800 15.9800 k = 0.3661 0.5000 0.3661 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9512 -34.9512 -34.6645 -34.6645 -34.6637 -34.6637 -22.8043 -22.8043 -16.8952 -16.8952 -16.8425 -16.8425 -16.8096 -16.8096 -6.6604 -6.6604 -6.4204 -6.4204 -6.3899 -6.3899 -0.8989 -0.8989 1.0260 1.0260 1.1622 1.1622 1.2069 1.2069 1.5171 1.5171 1.6269 1.6269 2.6084 2.6084 2.6478 2.6478 2.7176 2.7176 13.3559 13.3559 13.5715 13.5715 13.6331 13.6331 15.9039 15.9039 k = 0.3571 0.5000 0.3571 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9510 -34.9510 -34.6644 -34.6644 -34.6635 -34.6635 -22.8049 -22.8049 -16.9026 -16.9026 -16.8431 -16.8431 -16.8060 -16.8060 -6.6546 -6.6546 -6.4155 -6.4155 -6.3816 -6.3816 -0.8734 -0.8734 1.0177 1.0177 1.1695 1.1695 1.2182 1.2182 1.4956 1.4956 1.6230 1.6230 2.5910 2.5910 2.6314 2.6314 2.7089 2.7089 13.3692 13.3692 13.6066 13.6066 13.6835 13.6835 15.8275 15.8275 k = 0.3482 0.5000 0.3482 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9510 -34.9510 -34.6644 -34.6644 -34.6634 -34.6634 -22.8056 -22.8056 -16.9103 -16.9103 -16.8436 -16.8436 -16.8023 -16.8023 -6.6487 -6.6487 -6.4103 -6.4103 -6.3731 -6.3731 -0.8467 -0.8467 1.0097 1.0097 1.1772 1.1772 1.2295 1.2295 1.4726 1.4726 1.6195 1.6195 2.5734 2.5734 2.6144 2.6144 2.6995 2.6995 13.3825 13.3825 13.6407 13.6407 13.7360 13.7360 15.7510 15.7510 k = 0.3393 0.5000 0.3393 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9509 -34.9509 -34.6644 -34.6644 -34.6632 -34.6632 -22.8063 -22.8063 -16.9184 -16.9184 -16.8441 -16.8441 -16.7985 -16.7985 -6.6426 -6.6426 -6.4050 -6.4050 -6.3645 -6.3645 -0.8188 -0.8188 1.0022 1.0022 1.1855 1.1855 1.2406 1.2406 1.4483 1.4483 1.6166 1.6166 2.5559 2.5559 2.5969 2.5969 2.6895 2.6895 13.3957 13.3957 13.6734 13.6734 13.7905 13.7905 15.6747 15.6747 k = 0.3304 0.5000 0.3304 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9508 -34.9508 -34.6643 -34.6643 -34.6631 -34.6631 -22.8070 -22.8070 -16.9267 -16.9267 -16.8446 -16.8446 -16.7945 -16.7945 -6.6364 -6.6364 -6.3995 -6.3995 -6.3558 -6.3558 -0.7898 -0.7898 0.9952 0.9952 1.1942 1.1942 1.2511 1.2511 1.4228 1.4228 1.6148 1.6148 2.5384 2.5384 2.5789 2.5789 2.6790 2.6790 13.4085 13.4085 13.7040 13.7040 13.8468 13.8468 15.5985 15.5985 k = 0.3214 0.5000 0.3214 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9507 -34.9507 -34.6643 -34.6643 -34.6629 -34.6629 -22.8078 -22.8078 -16.9352 -16.9352 -16.8451 -16.8451 -16.7903 -16.7903 -6.6302 -6.6302 -6.3938 -6.3938 -6.3470 -6.3470 -0.7597 -0.7597 0.9889 0.9889 1.2034 1.2034 1.2608 1.2608 1.3961 1.3961 1.6141 1.6141 2.5211 2.5211 2.5606 2.5606 2.6679 2.6679 13.4209 13.4209 13.7318 13.7318 13.9047 13.9047 15.5228 15.5228 k = 0.3125 0.5000 0.3125 ( 3270 PWs) bands (ev): -67.9930 -67.9930 -34.9506 -34.9506 -34.6642 -34.6642 -34.6627 -34.6627 -22.8086 -22.8086 -16.9440 -16.9440 -16.8455 -16.8455 -16.7861 -16.7861 -6.6238 -6.6238 -6.3879 -6.3879 -6.3383 -6.3383 -0.7286 -0.7286 0.9835 0.9835 1.2130 1.2130 1.2691 1.2691 1.3685 1.3685 1.6151 1.6151 2.5041 2.5041 2.5419 2.5419 2.6563 2.6563 13.4327 13.4327 13.7562 13.7562 13.9640 13.9640 15.4476 15.4476 k = 0.3036 0.5000 0.3036 ( 3266 PWs) bands (ev): -67.9930 -67.9930 -34.9504 -34.9504 -34.6642 -34.6642 -34.6625 -34.6625 -22.8094 -22.8094 -16.9529 -16.9529 -16.8458 -16.8458 -16.7817 -16.7817 -6.6175 -6.6175 -6.3819 -6.3819 -6.3297 -6.3297 -0.6966 -0.6966 0.9789 0.9789 1.2228 1.2228 1.2754 1.2754 1.3404 1.3404 1.6180 1.6180 2.4873 2.4873 2.5230 2.5230 2.6440 2.6440 13.4437 13.4437 13.7765 13.7765 14.0245 14.0245 15.3730 15.3730 k = 0.2946 0.5000 0.2946 ( 3274 PWs) bands (ev): -67.9930 -67.9930 -34.9503 -34.9503 -34.6641 -34.6641 -34.6623 -34.6623 -22.8103 -22.8103 -16.9620 -16.9620 -16.8461 -16.8461 -16.7772 -16.7772 -6.6111 -6.6111 -6.3759 -6.3759 -6.3212 -6.3212 -0.6638 -0.6638 0.9752 0.9752 1.2324 1.2324 1.2784 1.2784 1.3136 1.3136 1.6232 1.6232 2.4708 2.4708 2.5040 2.5040 2.6311 2.6311 13.4539 13.4539 13.7921 13.7921 14.0861 14.0861 15.2992 15.2992 k = 0.2857 0.5000 0.2857 ( 3274 PWs) bands (ev): -67.9930 -67.9930 -34.9502 -34.9502 -34.6641 -34.6641 -34.6621 -34.6621 -22.8112 -22.8112 -16.9712 -16.9712 -16.8464 -16.8464 -16.7727 -16.7727 -6.6047 -6.6047 -6.3697 -6.3697 -6.3129 -6.3129 -0.6301 -0.6301 0.9727 0.9727 1.2393 1.2393 1.2723 1.2723 1.2958 1.2958 1.6309 1.6309 2.4545 2.4545 2.4850 2.4850 2.6176 2.6176 13.4631 13.4631 13.8024 13.8024 14.1486 14.1486 15.2262 15.2262 k = 0.2768 0.5000 0.2768 ( 3274 PWs) bands (ev): -67.9931 -67.9931 -34.9501 -34.9501 -34.6640 -34.6640 -34.6619 -34.6619 -22.8121 -22.8121 -16.9806 -16.9806 -16.8466 -16.8466 -16.7681 -16.7681 -6.5984 -6.5984 -6.3635 -6.3635 -6.3049 -6.3049 -0.5958 -0.5958 0.9713 0.9713 1.2303 1.2303 1.2657 1.2657 1.2919 1.2919 1.6412 1.6412 2.4382 2.4382 2.4662 2.4662 2.6035 2.6035 13.4711 13.4711 13.8071 13.8071 14.2117 14.2117 15.1542 15.1542 k = 0.2679 0.5000 0.2679 ( 3278 PWs) bands (ev): -67.9931 -67.9931 -34.9500 -34.9500 -34.6640 -34.6640 -34.6617 -34.6617 -22.8130 -22.8130 -16.9900 -16.9900 -16.8467 -16.8467 -16.7634 -16.7634 -6.5921 -6.5921 -6.3572 -6.3572 -6.2971 -6.2971 -0.5608 -0.5608 0.9711 0.9711 1.2032 1.2032 1.2705 1.2705 1.2919 1.2919 1.6543 1.6543 2.4218 2.4218 2.4481 2.4481 2.5888 2.5888 13.4778 13.4778 13.8059 13.8059 14.2754 14.2754 15.0834 15.0834 k = 0.2589 0.5000 0.2589 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9499 -34.9499 -34.6639 -34.6639 -34.6616 -34.6616 -22.8139 -22.8139 -16.9994 -16.9994 -16.8468 -16.8468 -16.7588 -16.7588 -6.5859 -6.5859 -6.3509 -6.3509 -6.2896 -6.2896 -0.5252 -0.5252 0.9723 0.9723 1.1717 1.1717 1.2723 1.2723 1.2970 1.2970 1.6699 1.6699 2.4047 2.4047 2.4309 2.4309 2.5734 2.5734 13.4832 13.4832 13.7986 13.7986 14.3393 14.3393 15.0137 15.0137 k = 0.2500 0.5000 0.2500 ( 3272 PWs) bands (ev): -67.9931 -67.9931 -34.9497 -34.9497 -34.6638 -34.6638 -34.6613 -34.6613 -22.8148 -22.8148 -17.0088 -17.0088 -16.8468 -16.8468 -16.7540 -16.7540 -6.5798 -6.5798 -6.3446 -6.3446 -6.2825 -6.2825 -0.4891 -0.4891 0.9748 0.9748 1.1388 1.1388 1.2678 1.2678 1.3077 1.3077 1.6879 1.6879 2.3869 2.3869 2.4151 2.4151 2.5575 2.5575 13.4871 13.4871 13.7854 13.7854 14.4034 14.4034 14.9453 14.9453 k = 0.2411 0.5000 0.2411 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9496 -34.9496 -34.6638 -34.6638 -34.6611 -34.6611 -22.8158 -22.8158 -17.0182 -17.0182 -16.8468 -16.8468 -16.7493 -16.7493 -6.5738 -6.5738 -6.3383 -6.3383 -6.2758 -6.2758 -0.4526 -0.4526 0.9787 0.9787 1.1051 1.1051 1.2594 1.2594 1.3210 1.3210 1.7081 1.7081 2.3680 2.3680 2.4006 2.4006 2.5409 2.5409 13.4894 13.4894 13.7664 13.7664 14.4674 14.4674 14.8783 14.8783 k = 0.2321 0.5000 0.2321 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9495 -34.9495 -34.6637 -34.6637 -34.6610 -34.6610 -22.8167 -22.8167 -17.0276 -17.0276 -16.8467 -16.8467 -16.7446 -16.7446 -6.5679 -6.5679 -6.3320 -6.3320 -6.2695 -6.2695 -0.4156 -0.4156 0.9839 0.9839 1.0713 1.0713 1.2484 1.2484 1.3356 1.3356 1.7301 1.7301 2.3485 2.3485 2.3875 2.3875 2.5238 2.5238 13.4902 13.4902 13.7421 13.7421 14.5311 14.5311 14.8128 14.8128 k = 0.2232 0.5000 0.2232 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9494 -34.9494 -34.6637 -34.6637 -34.6607 -34.6607 -22.8177 -22.8177 -17.0368 -17.0368 -16.8465 -16.8465 -16.7399 -16.7399 -6.5622 -6.5622 -6.3258 -6.3258 -6.2635 -6.2635 -0.3782 -0.3782 0.9904 0.9904 1.0374 1.0374 1.2354 1.2354 1.3511 1.3511 1.7538 1.7538 2.3284 2.3284 2.3754 2.3754 2.5060 2.5060 13.4893 13.4893 13.7130 13.7130 14.5945 14.5945 14.7490 14.7490 k = 0.2143 0.5000 0.2143 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9493 -34.9493 -34.6636 -34.6636 -34.6606 -34.6606 -22.8187 -22.8187 -17.0460 -17.0460 -16.8462 -16.8462 -16.7352 -16.7352 -6.5566 -6.5566 -6.3197 -6.3197 -6.2581 -6.2581 -0.3405 -0.3405 0.9964 0.9964 1.0058 1.0058 1.2207 1.2207 1.3674 1.3674 1.7787 1.7787 2.3079 2.3079 2.3643 2.3643 2.4877 2.4877 13.4868 13.4868 13.6796 13.6796 14.6571 14.6571 14.6869 14.6869 k = 0.2054 0.5000 0.2054 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9491 -34.9491 -34.6635 -34.6635 -34.6604 -34.6604 -22.8196 -22.8196 -17.0550 -17.0550 -16.8459 -16.8459 -16.7306 -16.7306 -6.5512 -6.5512 -6.3137 -6.3137 -6.2530 -6.2530 -0.3026 -0.3026 0.9690 0.9690 1.0089 1.0089 1.2044 1.2044 1.3843 1.3843 1.8047 1.8047 2.2872 2.2872 2.3538 2.3538 2.4688 2.4688 13.4827 13.4827 13.6427 13.6427 14.6264 14.6264 14.7192 14.7192 k = 0.1964 0.5000 0.1964 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9490 -34.9490 -34.6635 -34.6635 -34.6602 -34.6602 -22.8206 -22.8206 -17.0639 -17.0639 -16.8456 -16.8456 -16.7261 -16.7261 -6.5460 -6.5460 -6.3077 -6.3077 -6.2484 -6.2484 -0.2645 -0.2645 0.9360 0.9360 1.0194 1.0194 1.1867 1.1867 1.4019 1.4019 1.8314 1.8314 2.2664 2.2664 2.3441 2.3441 2.4493 2.4493 13.4769 13.4769 13.6027 13.6027 14.5679 14.5679 14.7801 14.7801 k = 0.1875 0.5000 0.1875 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9489 -34.9489 -34.6634 -34.6634 -34.6600 -34.6600 -22.8215 -22.8215 -17.0725 -17.0725 -16.8452 -16.8452 -16.7216 -16.7216 -6.5411 -6.5411 -6.3020 -6.3020 -6.2441 -6.2441 -0.2262 -0.2262 0.9032 0.9032 1.0314 1.0314 1.1677 1.1677 1.4202 1.4202 1.8588 1.8588 2.2455 2.2455 2.3351 2.3351 2.4292 2.4292 13.4696 13.4696 13.5605 13.5605 14.5114 14.5114 14.8399 14.8399 k = 0.1786 0.5000 0.1786 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9488 -34.9488 -34.6634 -34.6634 -34.6598 -34.6598 -22.8224 -22.8224 -17.0810 -17.0810 -16.8448 -16.8448 -16.7172 -16.7172 -6.5363 -6.5363 -6.2963 -6.2963 -6.2403 -6.2403 -0.1878 -0.1878 0.8712 0.8712 1.0446 1.0446 1.1478 1.1478 1.4391 1.4391 1.8863 1.8863 2.2246 2.2246 2.3266 2.3266 2.4086 2.4086 13.4607 13.4607 13.5165 13.5165 14.4569 14.4569 14.8984 14.8984 k = 0.1696 0.5000 0.1696 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9487 -34.9487 -34.6633 -34.6633 -34.6596 -34.6596 -22.8233 -22.8233 -17.0892 -17.0892 -16.8443 -16.8443 -16.7130 -16.7130 -6.5318 -6.5318 -6.2909 -6.2909 -6.2369 -6.2369 -0.1492 -0.1492 0.8400 0.8400 1.0589 1.0589 1.1268 1.1268 1.4585 1.4585 1.9143 1.9143 2.2038 2.2038 2.3187 2.3187 2.3875 2.3875 13.4505 13.4505 13.4714 13.4714 14.4045 14.4045 14.9554 14.9554 k = 0.1607 0.5000 0.1607 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9486 -34.9486 -34.6633 -34.6633 -34.6594 -34.6594 -22.8242 -22.8242 -17.0971 -17.0971 -16.8438 -16.8438 -16.7088 -16.7088 -6.5275 -6.5275 -6.2857 -6.2857 -6.2338 -6.2338 -0.1107 -0.1107 0.8097 0.8097 1.0732 1.0732 1.1058 1.1058 1.4785 1.4785 1.9420 1.9420 2.1830 2.1830 2.3114 2.3114 2.3659 2.3659 13.4251 13.4251 13.4397 13.4397 14.3544 14.3544 15.0107 15.0107 k = 0.1518 0.5000 0.1518 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9485 -34.9485 -34.6632 -34.6632 -34.6593 -34.6593 -22.8251 -22.8251 -17.1048 -17.1048 -16.8433 -16.8433 -16.7049 -16.7049 -6.5234 -6.5234 -6.2806 -6.2806 -6.2311 -6.2311 -0.0721 -0.0721 0.7803 0.7803 1.0758 1.0758 1.0964 1.0964 1.4991 1.4991 1.9694 1.9694 2.1623 2.1623 2.3044 2.3044 2.3438 2.3438 13.3793 13.3793 13.4271 13.4271 14.3065 14.3065 15.0642 15.0642 k = 0.1429 0.5000 0.1429 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9484 -34.9484 -34.6632 -34.6632 -34.6591 -34.6591 -22.8259 -22.8259 -17.1121 -17.1121 -16.8427 -16.8427 -16.7010 -16.7010 -6.5196 -6.5196 -6.2759 -6.2759 -6.2287 -6.2287 -0.0336 -0.0336 0.7520 0.7520 1.0546 1.0546 1.1107 1.1107 1.5201 1.5201 1.9964 1.9964 2.1418 2.1418 2.2978 2.2978 2.3214 2.3214 13.3337 13.3337 13.4137 13.4137 14.2609 14.2609 15.1157 15.1157 k = 0.1339 0.5000 0.1339 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9483 -34.9483 -34.6631 -34.6631 -34.6590 -34.6590 -22.8267 -22.8267 -17.1191 -17.1191 -16.8421 -16.8421 -16.6973 -16.6973 -6.5161 -6.5161 -6.2713 -6.2713 -6.2266 -6.2266 0.0050 0.0050 0.7251 0.7251 1.0302 1.0302 1.1283 1.1283 1.5418 1.5418 2.0228 2.0228 2.1216 2.1216 2.2907 2.2907 2.2996 2.2996 13.2887 13.2887 13.3997 13.3997 14.2178 14.2178 15.1650 15.1650 k = 0.1250 0.5000 0.1250 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9482 -34.9482 -34.6631 -34.6631 -34.6588 -34.6588 -22.8275 -22.8275 -17.1258 -17.1258 -16.8416 -16.8416 -16.6938 -16.6938 -6.5128 -6.5128 -6.2670 -6.2670 -6.2247 -6.2247 0.0434 0.0434 0.6994 0.6994 1.0045 1.0045 1.1467 1.1467 1.5639 1.5639 2.0480 2.0480 2.1017 2.1017 2.2732 2.2732 2.2881 2.2881 13.2449 13.2449 13.3852 13.3852 14.1772 14.1772 15.2120 15.2120 k = 0.1161 0.5000 0.1161 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9482 -34.9482 -34.6631 -34.6631 -34.6587 -34.6587 -22.8283 -22.8283 -17.1320 -17.1320 -16.8410 -16.8410 -16.6905 -16.6905 -6.5098 -6.5098 -6.2631 -6.2631 -6.2231 -6.2231 0.0817 0.0817 0.6751 0.6751 0.9780 0.9780 1.1656 1.1656 1.5866 1.5866 2.0699 2.0699 2.0846 2.0846 2.2499 2.2499 2.2827 2.2827 13.2026 13.2026 13.3705 13.3705 14.1391 14.1391 15.2565 15.2565 k = 0.1071 0.5000 0.1071 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9481 -34.9481 -34.6630 -34.6630 -34.6586 -34.6586 -22.8289 -22.8289 -17.1379 -17.1379 -16.8404 -16.8404 -16.6874 -16.6874 -6.5070 -6.5070 -6.2594 -6.2594 -6.2216 -6.2216 0.1198 0.1198 0.6524 0.6524 0.9507 0.9507 1.1848 1.1848 1.6096 1.6096 2.0608 2.0608 2.0978 2.0978 2.2257 2.2257 2.2781 2.2781 13.1620 13.1620 13.3557 13.3557 14.1036 14.1036 15.2983 15.2983 k = 0.0982 0.5000 0.0982 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9480 -34.9480 -34.6630 -34.6630 -34.6585 -34.6585 -22.8296 -22.8296 -17.1434 -17.1434 -16.8399 -16.8399 -16.6844 -16.6844 -6.5045 -6.5045 -6.2560 -6.2560 -6.2203 -6.2203 0.1578 0.1578 0.6312 0.6312 0.9226 0.9226 1.2040 1.2040 1.6331 1.6331 2.0425 2.0425 2.1193 2.1193 2.2012 2.2012 2.2741 2.2741 13.1236 13.1236 13.3410 13.3410 14.0708 14.0708 15.3374 15.3374 k = 0.0893 0.5000 0.0893 ( 3280 PWs) bands (ev): -67.9931 -67.9931 -34.9479 -34.9479 -34.6630 -34.6630 -34.6583 -34.6583 -22.8302 -22.8302 -17.1485 -17.1485 -16.8394 -16.8394 -16.6817 -16.6817 -6.5023 -6.5023 -6.2530 -6.2530 -6.2191 -6.2191 0.1955 0.1955 0.6116 0.6116 0.8939 0.8939 1.2230 1.2230 1.6570 1.6570 2.0244 2.0244 2.1394 2.1394 2.1767 2.1767 2.2706 2.2706 13.0876 13.0876 13.3268 13.3268 14.0406 14.0406 15.3736 15.3736 k = 0.0804 0.5000 0.0804 ( 3292 PWs) bands (ev): -67.9931 -67.9931 -34.9479 -34.9479 -34.6629 -34.6629 -34.6583 -34.6583 -22.8308 -22.8308 -17.1531 -17.1531 -16.8389 -16.8389 -16.6793 -16.6793 -6.5003 -6.5003 -6.2503 -6.2503 -6.2180 -6.2180 0.2329 0.2329 0.5936 0.5936 0.8645 0.8645 1.2415 1.2415 1.6812 1.6812 2.0070 2.0070 2.1484 2.1484 2.1614 2.1614 2.2677 2.2677 13.0542 13.0542 13.3131 13.3131 14.0132 14.0132 15.4067 15.4067 k = 0.0714 0.5000 0.0714 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9478 -34.9478 -34.6629 -34.6629 -34.6582 -34.6582 -22.8313 -22.8313 -17.1572 -17.1572 -16.8384 -16.8384 -16.6770 -16.6770 -6.4985 -6.4985 -6.2480 -6.2480 -6.2171 -6.2171 0.2701 0.2701 0.5774 0.5774 0.8347 0.8347 1.2593 1.2593 1.7059 1.7059 1.9904 1.9904 2.1248 2.1248 2.1766 2.1766 2.2653 2.2653 13.0237 13.0237 13.3003 13.3003 13.9886 13.9886 15.4367 15.4367 k = 0.0625 0.5000 0.0625 ( 3284 PWs) bands (ev): -67.9931 -67.9931 -34.9478 -34.9478 -34.6629 -34.6629 -34.6581 -34.6581 -22.8317 -22.8317 -17.1609 -17.1609 -16.8380 -16.8380 -16.6751 -16.6751 -6.4969 -6.4969 -6.2459 -6.2459 -6.2162 -6.2162 0.3069 0.3069 0.5631 0.5631 0.8043 0.8043 1.2761 1.2761 1.7308 1.7308 1.9750 1.9750 2.0993 2.0993 2.1914 2.1914 2.2636 2.2636 12.9963 12.9963 13.2885 13.2885 13.9668 13.9668 15.4635 15.4635 k = 0.0536 0.5000 0.0536 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9477 -34.9477 -34.6628 -34.6628 -34.6580 -34.6580 -22.8321 -22.8321 -17.1641 -17.1641 -16.8376 -16.8376 -16.6733 -16.6733 -6.4956 -6.4956 -6.2442 -6.2442 -6.2154 -6.2154 0.3432 0.3432 0.5506 0.5506 0.7735 0.7735 1.2916 1.2916 1.7559 1.7559 1.9609 1.9609 2.0736 2.0736 2.2042 2.2042 2.2626 2.2626 12.9722 12.9722 13.2779 13.2779 13.9478 13.9478 15.4868 15.4868 k = 0.0446 0.5000 0.0446 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9477 -34.9477 -34.6628 -34.6628 -34.6579 -34.6579 -22.8324 -22.8324 -17.1669 -17.1669 -16.8372 -16.8372 -16.6718 -16.6718 -6.4945 -6.4945 -6.2428 -6.2428 -6.2147 -6.2147 0.3788 0.3788 0.5400 0.5400 0.7425 0.7425 1.3055 1.3055 1.7814 1.7814 1.9482 1.9482 2.0477 2.0477 2.2144 2.2144 2.2625 2.2625 12.9515 12.9515 13.2686 13.2686 13.9317 13.9317 15.5067 15.5067 k = 0.0357 0.5000 0.0357 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6628 -34.6628 -34.6579 -34.6579 -22.8327 -22.8327 -17.1691 -17.1691 -16.8370 -16.8370 -16.6706 -16.6706 -6.4936 -6.4936 -6.2417 -6.2417 -6.2141 -6.2141 0.4135 0.4135 0.5315 0.5315 0.7115 0.7115 1.3174 1.3174 1.8069 1.8069 1.9373 1.9373 2.0219 2.0219 2.2220 2.2220 2.2633 2.2633 12.9343 12.9343 13.2609 13.2609 13.9185 13.9185 15.5231 15.5231 k = 0.0268 0.5000 0.0268 ( 3268 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6628 -34.6628 -34.6578 -34.6578 -22.8329 -22.8329 -17.1709 -17.1709 -16.8368 -16.8368 -16.6696 -16.6696 -6.4930 -6.4930 -6.2408 -6.2408 -6.2137 -6.2137 0.4465 0.4465 0.5252 0.5252 0.6809 0.6809 1.3271 1.3271 1.8323 1.8323 1.9284 1.9284 1.9963 1.9963 2.2271 2.2271 2.2647 2.2647 12.9209 12.9209 13.2547 13.2547 13.9082 13.9082 15.5358 15.5358 k = 0.0179 0.5000 0.0179 ( 3254 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6578 -34.6578 -22.8331 -22.8331 -17.1722 -17.1722 -16.8366 -16.8366 -16.6689 -16.6689 -6.4925 -6.4925 -6.2403 -6.2403 -6.2133 -6.2133 0.4763 0.4763 0.5219 0.5219 0.6520 0.6520 1.3343 1.3343 1.8575 1.8575 1.9214 1.9214 1.9715 1.9715 2.2302 2.2302 2.2663 2.2663 12.9113 12.9113 13.2502 13.2502 13.9009 13.9009 15.5448 15.5448 k = 0.0089 0.5000 0.0089 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6577 -34.6577 -22.8332 -22.8332 -17.1730 -17.1730 -16.8365 -16.8365 -16.6685 -16.6685 -6.4922 -6.4922 -6.2399 -6.2399 -6.2131 -6.2131 0.4972 0.4972 0.5236 0.5236 0.6278 0.6278 1.3386 1.3386 1.8815 1.8815 1.9156 1.9156 1.9493 1.9493 2.2318 2.2318 2.2676 2.2676 12.9054 12.9054 13.2475 13.2475 13.8965 13.8965 15.5496 15.5496 k = 0.0000 0.5000-0.0000 ( 3250 PWs) bands (ev): -67.9931 -67.9931 -34.9476 -34.9476 -34.6627 -34.6627 -34.6577 -34.6577 -22.8332 -22.8332 -17.1732 -17.1732 -16.8365 -16.8365 -16.6684 -16.6684 -6.4921 -6.4921 -6.2398 -6.2398 -6.2130 -6.2130 0.5031 0.5031 0.5279 0.5279 0.6170 0.6170 1.3401 1.3401 1.8976 1.8976 1.9090 1.9090 1.9385 1.9385 2.2323 2.2323 2.2681 2.2681 12.9035 12.9035 13.2466 13.2466 13.8950 13.8950 15.5505 15.5505 k = 0.5000 0.5000-0.0000 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6651 -34.6651 -34.6601 -34.6601 -22.8132 -22.8132 -16.9104 -16.9104 -16.8575 -16.8575 -16.8565 -16.8565 -6.5661 -6.5661 -6.3462 -6.3462 -6.2054 -6.2054 -0.3073 -0.3073 0.6389 0.6389 0.9203 0.9203 1.6554 1.6554 1.7388 1.7388 1.7436 1.7436 1.8714 1.8714 1.9003 1.9003 2.7564 2.7564 13.7009 13.7009 14.4680 14.4680 15.4132 15.4132 15.4274 15.4274 k = 0.5000 0.5000 0.0125 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6651 -34.6651 -34.6601 -34.6601 -22.8132 -22.8132 -16.9103 -16.9103 -16.8575 -16.8575 -16.8564 -16.8564 -6.5663 -6.5663 -6.3464 -6.3464 -6.2058 -6.2058 -0.3092 -0.3092 0.6397 0.6397 0.9221 0.9221 1.6552 1.6552 1.7318 1.7318 1.7377 1.7377 1.8788 1.8788 1.9068 1.9068 2.7564 2.7564 13.7002 13.7002 14.4698 14.4698 15.3739 15.3739 15.3859 15.3859 k = 0.5000 0.5000 0.0250 ( 3260 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6650 -34.6650 -34.6601 -34.6601 -22.8131 -22.8131 -16.9099 -16.9099 -16.8574 -16.8574 -16.8563 -16.8563 -6.5669 -6.5669 -6.3469 -6.3469 -6.2071 -6.2071 -0.3149 -0.3149 0.6420 0.6420 0.9276 0.9276 1.6545 1.6545 1.7141 1.7141 1.7226 1.7226 1.8978 1.8978 1.9238 1.9238 2.7566 2.7566 13.6981 13.6981 14.4754 14.4754 15.2996 15.2996 15.3098 15.3098 k = 0.5000 0.5000 0.0375 ( 3252 PWs) bands (ev): -67.9930 -67.9930 -34.9498 -34.9498 -34.6650 -34.6650 -34.6601 -34.6601 -22.8130 -22.8130 -16.9093 -16.9093 -16.8572 -16.8572 -16.8562 -16.8562 -6.5679 -6.5679 -6.3478 -6.3478 -6.2093 -6.2093 -0.3242 -0.3242 0.6458 0.6458 0.9367 0.9367 1.6528 1.6528 1.6909 1.6909 1.7027 1.7027 1.9231 1.9231 1.9475 1.9475 2.7567 2.7567 13.6946 13.6946 14.4846 14.4846 15.2178 15.2178 15.2270 15.2270 k = 0.5000 0.5000 0.0500 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9498 -34.9498 -34.6650 -34.6650 -34.6602 -34.6602 -22.8129 -22.8129 -16.9086 -16.9086 -16.8570 -16.8570 -16.8559 -16.8559 -6.5693 -6.5693 -6.3490 -6.3490 -6.2123 -6.2123 -0.3371 -0.3371 0.6509 0.6509 0.9489 0.9489 1.6481 1.6481 1.6653 1.6653 1.6829 1.6829 1.9515 1.9515 1.9748 1.9748 2.7569 2.7569 13.6896 13.6896 14.4975 14.4975 15.1339 15.1339 15.1422 15.1422 k = 0.5000 0.5000 0.0625 ( 3264 PWs) bands (ev): -67.9931 -67.9931 -34.9498 -34.9498 -34.6650 -34.6650 -34.6603 -34.6603 -22.8127 -22.8127 -16.9076 -16.9076 -16.8568 -16.8568 -16.8557 -16.8557 -6.5711 -6.5711 -6.3506 -6.3506 -6.2161 -6.2161 -0.3531 -0.3531 0.6575 0.6575 0.9642 0.9642 1.6352 1.6352 1.6386 1.6386 1.6699 1.6699 1.9817 1.9817 2.0042 2.0042 2.7572 2.7572 13.6833 13.6833 14.5141 14.5141 15.0494 15.0494 15.0571 15.0571 k = 0.5000 0.5000 0.0750 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9499 -34.9499 -34.6650 -34.6650 -34.6603 -34.6603 -22.8125 -22.8125 -16.9064 -16.9064 -16.8564 -16.8564 -16.8554 -16.8554 -6.5733 -6.5733 -6.3524 -6.3524 -6.2207 -6.2207 -0.3720 -0.3720 0.6655 0.6655 0.9825 0.9825 1.6117 1.6117 1.6138 1.6138 1.6650 1.6650 2.0129 2.0129 2.0349 2.0349 2.7576 2.7576 13.6757 13.6757 14.5344 14.5344 14.9649 14.9649 14.9720 14.9720 k = 0.5000 0.5000 0.0875 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9499 -34.9499 -34.6650 -34.6650 -34.6604 -34.6604 -22.8122 -22.8122 -16.9050 -16.9050 -16.8560 -16.8560 -16.8550 -16.8550 -6.5758 -6.5758 -6.3546 -6.3546 -6.2261 -6.2261 -0.3934 -0.3934 0.6748 0.6748 1.0030 1.0030 1.5849 1.5849 1.5891 1.5891 1.6632 1.6632 2.0448 2.0448 2.0665 2.0665 2.7580 2.7580 13.6668 13.6668 14.5583 14.5583 14.8808 14.8808 14.8875 14.8875 k = 0.5000 0.5000 0.1000 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9499 -34.9499 -34.6650 -34.6650 -34.6605 -34.6605 -22.8119 -22.8119 -16.9034 -16.9034 -16.8556 -16.8556 -16.8545 -16.8545 -6.5787 -6.5787 -6.3571 -6.3571 -6.2322 -6.2322 -0.4170 -0.4170 0.6854 0.6854 1.0257 1.0257 1.5584 1.5584 1.5635 1.5635 1.6625 1.6625 2.0771 2.0771 2.0986 2.0986 2.7584 2.7584 13.6567 13.6567 14.5859 14.5859 14.7974 14.7974 14.8036 14.8036 k = 0.5000 0.5000 0.1125 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9500 -34.9500 -34.6650 -34.6650 -34.6606 -34.6606 -22.8116 -22.8116 -16.9016 -16.9016 -16.8551 -16.8551 -16.8541 -16.8541 -6.5820 -6.5820 -6.3599 -6.3599 -6.2389 -6.2389 -0.4426 -0.4426 0.6971 0.6971 1.0500 1.0500 1.5323 1.5323 1.5378 1.5378 1.6621 1.6621 2.1096 2.1096 2.1309 2.1309 2.7589 2.7589 13.6455 13.6455 14.6171 14.6171 14.7149 14.7149 14.7205 14.7205 k = 0.5000 0.5000 0.1250 ( 3276 PWs) bands (ev): -67.9931 -67.9931 -34.9501 -34.9501 -34.6650 -34.6650 -34.6608 -34.6608 -22.8112 -22.8112 -16.8997 -16.8997 -16.8546 -16.8546 -16.8535 -16.8535 -6.5856 -6.5856 -6.3629 -6.3629 -6.2462 -6.2462 -0.4696 -0.4696 0.7100 0.7100 1.0759 1.0759 1.5067 1.5067 1.5124 1.5124 1.6620 1.6620 2.1421 2.1421 2.1634 2.1634 2.7594 2.7594 13.6331 13.6331 14.6332 14.6332 14.6385 14.6385 14.6521 14.6521 k = 0.5000 0.5000 0.1375 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9501 -34.9501 -34.6650 -34.6650 -34.6609 -34.6609 -22.8108 -22.8108 -16.8976 -16.8976 -16.8540 -16.8540 -16.8529 -16.8529 -6.5894 -6.5894 -6.3662 -6.3662 -6.2541 -6.2541 -0.4979 -0.4979 0.7239 0.7239 1.1028 1.1028 1.4819 1.4819 1.4875 1.4875 1.6620 1.6620 2.1747 2.1747 2.1960 2.1960 2.7600 2.7600 13.6197 13.6197 14.5530 14.5530 14.5578 14.5578 14.6904 14.6904 k = 0.5000 0.5000 0.1500 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9502 -34.9502 -34.6650 -34.6650 -34.6611 -34.6611 -22.8104 -22.8104 -16.8953 -16.8953 -16.8534 -16.8534 -16.8523 -16.8523 -6.5936 -6.5936 -6.3697 -6.3697 -6.2625 -6.2625 -0.5272 -0.5272 0.7388 0.7388 1.1307 1.1307 1.4577 1.4577 1.4631 1.4631 1.6621 1.6621 2.2072 2.2072 2.2285 2.2285 2.7607 2.7607 13.6053 13.6053 14.4739 14.4739 14.4783 14.4783 14.7324 14.7324 k = 0.5000 0.5000 0.1625 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9503 -34.9503 -34.6650 -34.6650 -34.6612 -34.6612 -22.8100 -22.8100 -16.8930 -16.8930 -16.8528 -16.8528 -16.8517 -16.8517 -6.5980 -6.5980 -6.3734 -6.3734 -6.2714 -6.2714 -0.5573 -0.5573 0.7544 0.7544 1.1589 1.1589 1.4342 1.4342 1.4392 1.4392 1.6623 1.6623 2.2394 2.2394 2.2607 2.2607 2.7614 2.7614 13.5901 13.5901 14.3963 14.3963 14.4002 14.4002 14.7779 14.7779 k = 0.5000 0.5000 0.1750 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9503 -34.9503 -34.6650 -34.6650 -34.6614 -34.6614 -22.8095 -22.8095 -16.8905 -16.8905 -16.8521 -16.8521 -16.8510 -16.8510 -6.6027 -6.6027 -6.3773 -6.3773 -6.2806 -6.2806 -0.5877 -0.5877 0.7708 0.7708 1.1876 1.1876 1.4116 1.4116 1.4161 1.4161 1.6626 1.6626 2.2713 2.2713 2.2927 2.2927 2.7621 2.7621 13.5742 13.5742 14.3202 14.3202 14.3238 14.3238 14.8270 14.8270 k = 0.5000 0.5000 0.1875 ( 3272 PWs) bands (ev): -67.9930 -67.9930 -34.9504 -34.9504 -34.6650 -34.6650 -34.6616 -34.6616 -22.8090 -22.8090 -16.8879 -16.8879 -16.8514 -16.8514 -16.8503 -16.8503 -6.6076 -6.6076 -6.3813 -6.3813 -6.2901 -6.2901 -0.6185 -0.6185 0.7879 0.7879 1.2163 1.2163 1.3901 1.3901 1.3938 1.3938 1.6628 1.6628 2.3029 2.3029 2.3244 2.3244 2.7629 2.7629 13.5576 13.5576 14.2458 14.2458 14.2491 14.2491 14.8795 14.8795 k = 0.5000 0.5000 0.2000 ( 3272 PWs) bands (ev): -67.9930 -67.9930 -34.9505 -34.9505 -34.6650 -34.6650 -34.6617 -34.6617 -22.8085 -22.8085 -16.8852 -16.8852 -16.8507 -16.8507 -16.8495 -16.8495 -6.6127 -6.6127 -6.3855 -6.3855 -6.2998 -6.2998 -0.6492 -0.6492 0.8055 0.8055 1.2444 1.2444 1.3697 1.3697 1.3721 1.3721 1.6631 1.6631 2.3340 2.3340 2.3556 2.3556 2.7637 2.7637 13.5404 13.5404 14.1733 14.1733 14.1762 14.1762 14.9355 14.9355 k = 0.5000 0.5000 0.2125 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9506 -34.9506 -34.6650 -34.6650 -34.6619 -34.6619 -22.8080 -22.8080 -16.8824 -16.8824 -16.8499 -16.8499 -16.8488 -16.8488 -6.6179 -6.6179 -6.3897 -6.3897 -6.3097 -6.3097 -0.6799 -0.6799 0.8234 0.8234 1.2712 1.2712 1.3513 1.3513 1.3515 1.3515 1.6635 1.6635 2.3647 2.3647 2.3863 2.3863 2.7645 2.7645 13.5228 13.5228 14.1028 14.1028 14.1053 14.1053 14.9949 14.9949 k = 0.5000 0.5000 0.2250 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9506 -34.9506 -34.6650 -34.6650 -34.6621 -34.6621 -22.8075 -22.8075 -16.8796 -16.8796 -16.8491 -16.8491 -16.8480 -16.8480 -6.6233 -6.6233 -6.3941 -6.3941 -6.3197 -6.3197 -0.7103 -0.7103 0.8417 0.8417 1.2924 1.2924 1.3312 1.3312 1.3393 1.3393 1.6638 1.6638 2.3946 2.3946 2.4163 2.4163 2.7654 2.7654 13.5048 13.5048 14.0342 14.0342 14.0364 14.0364 15.0576 15.0576 k = 0.5000 0.5000 0.2375 ( 3252 PWs) bands (ev): -67.9930 -67.9930 -34.9507 -34.9507 -34.6649 -34.6649 -34.6622 -34.6622 -22.8069 -22.8069 -16.8767 -16.8767 -16.8483 -16.8483 -16.8472 -16.8472 -6.6288 -6.6288 -6.3985 -6.3985 -6.3298 -6.3298 -0.7401 -0.7401 0.8602 0.8602 1.2952 1.2952 1.3120 1.3120 1.3461 1.3461 1.6642 1.6642 2.4240 2.4240 2.4458 2.4458 2.7663 2.7663 13.4866 13.4866 13.9679 13.9679 13.9698 13.9698 15.1235 15.1235 k = 0.5000 0.5000 0.2500 ( 3252 PWs) bands (ev): -67.9930 -67.9930 -34.9508 -34.9508 -34.6649 -34.6649 -34.6624 -34.6624 -22.8064 -22.8064 -16.8738 -16.8738 -16.8475 -16.8475 -16.8464 -16.8464 -6.6343 -6.6343 -6.4029 -6.4029 -6.3398 -6.3398 -0.7695 -0.7695 0.8787 0.8787 1.2828 1.2828 1.2937 1.2937 1.3680 1.3680 1.6645 1.6645 2.4525 2.4525 2.4744 2.4744 2.7672 2.7672 13.4683 13.4683 13.9039 13.9039 13.9054 13.9054 15.1927 15.1927 k = 0.5000 0.5000 0.2625 ( 3252 PWs) bands (ev): -67.9930 -67.9930 -34.9509 -34.9509 -34.6649 -34.6649 -34.6626 -34.6626 -22.8059 -22.8059 -16.8710 -16.8710 -16.8468 -16.8468 -16.8456 -16.8456 -6.6399 -6.6399 -6.4073 -6.4073 -6.3497 -6.3497 -0.7981 -0.7981 0.8972 0.8972 1.2675 1.2675 1.2761 1.2761 1.3931 1.3931 1.6649 1.6649 2.4801 2.4801 2.5022 2.5022 2.7680 2.7680 13.4499 13.4499 13.8422 13.8422 13.8434 13.8434 15.2651 15.2651 k = 0.5000 0.5000 0.2750 ( 3260 PWs) bands (ev): -67.9930 -67.9930 -34.9510 -34.9510 -34.6649 -34.6649 -34.6628 -34.6628 -22.8053 -22.8053 -16.8681 -16.8681 -16.8460 -16.8460 -16.8449 -16.8449 -6.6455 -6.6455 -6.4117 -6.4117 -6.3595 -6.3595 -0.8259 -0.8259 0.9155 0.9155 1.2520 1.2520 1.2594 1.2594 1.4182 1.4182 1.6652 1.6652 2.5069 2.5069 2.5290 2.5290 2.7689 2.7689 13.4317 13.4317 13.7830 13.7830 13.7839 13.7839 15.3404 15.3404 k = 0.5000 0.5000 0.2875 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9511 -34.9511 -34.6650 -34.6650 -34.6631 -34.6631 -22.8048 -22.8048 -16.8653 -16.8653 -16.8452 -16.8452 -16.8441 -16.8441 -6.6511 -6.6511 -6.4161 -6.4161 -6.3690 -6.3690 -0.8529 -0.8529 0.9335 0.9335 1.2370 1.2370 1.2435 1.2435 1.4430 1.4430 1.6655 1.6655 2.5326 2.5326 2.5549 2.5549 2.7698 2.7698 13.4137 13.4137 13.7263 13.7263 13.7270 13.7270 15.4187 15.4187 k = 0.5000 0.5000 0.3000 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9512 -34.9512 -34.6649 -34.6649 -34.6632 -34.6632 -22.8043 -22.8043 -16.8625 -16.8625 -16.8445 -16.8445 -16.8433 -16.8433 -6.6566 -6.6566 -6.4203 -6.4203 -6.3783 -6.3783 -0.8787 -0.8787 0.9512 0.9512 1.2227 1.2227 1.2286 1.2286 1.4670 1.4670 1.6659 1.6659 2.5573 2.5573 2.5797 2.5797 2.7707 2.7707 13.3960 13.3960 13.6724 13.6724 13.6728 13.6728 15.4998 15.4998 k = 0.5000 0.5000 0.3125 ( 3276 PWs) bands (ev): -67.9930 -67.9930 -34.9512 -34.9512 -34.6649 -34.6649 -34.6634 -34.6634 -22.8038 -22.8038 -16.8598 -16.8598 -16.8437 -16.8437 -16.8426 -16.8426 -6.6620 -6.6620 -6.4245 -6.4245 -6.3873 -6.3873 -0.9034 -0.9034 0.9684 0.9684 1.2091 1.2091 1.2146 1.2146 1.4900 1.4900 1.6662 1.6662 2.5809 2.5809 2.6034 2.6034 2.7716 2.7716 13.3787 13.3787 13.6212 13.6212 13.6214 13.6214 15.5836 15.5836 k = 0.5000 0.5000 0.3250 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9513 -34.9513 -34.6649 -34.6649 -34.6636 -34.6636 -22.8033 -22.8033 -16.8572 -16.8572 -16.8430 -16.8430 -16.8419 -16.8419 -6.6673 -6.6673 -6.4285 -6.4285 -6.3959 -6.3959 -0.9268 -0.9268 0.9850 0.9850 1.1964 1.1964 1.2015 1.2015 1.5119 1.5119 1.6665 1.6665 2.6033 2.6033 2.6260 2.6260 2.7725 2.7725 13.3621 13.3621 13.5730 13.5730 13.5730 13.5730 15.6699 15.6699 k = 0.5000 0.5000 0.3375 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9514 -34.9514 -34.6649 -34.6649 -34.6637 -34.6637 -22.8028 -22.8028 -16.8547 -16.8547 -16.8423 -16.8423 -16.8412 -16.8412 -6.6724 -6.6724 -6.4323 -6.4323 -6.4041 -6.4041 -0.9490 -0.9490 1.0009 1.0009 1.1845 1.1845 1.1892 1.1892 1.5326 1.5326 1.6669 1.6669 2.6243 2.6243 2.6473 2.6473 2.7734 2.7734 13.3460 13.3460 13.5274 13.5274 13.5276 13.5276 15.7585 15.7585 k = 0.5000 0.5000 0.3500 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9514 -34.9514 -34.6649 -34.6649 -34.6639 -34.6639 -22.8024 -22.8024 -16.8523 -16.8523 -16.8417 -16.8417 -16.8405 -16.8405 -6.6773 -6.6773 -6.4360 -6.4360 -6.4118 -6.4118 -0.9698 -0.9698 1.0160 1.0160 1.1735 1.1735 1.1779 1.1779 1.5521 1.5521 1.6672 1.6672 2.6441 2.6441 2.6673 2.6673 2.7743 2.7743 13.3307 13.3307 13.4849 13.4849 13.4853 13.4853 15.8491 15.8491 k = 0.5000 0.5000 0.3625 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9515 -34.9515 -34.6649 -34.6649 -34.6640 -34.6640 -22.8019 -22.8019 -16.8500 -16.8500 -16.8410 -16.8410 -16.8399 -16.8399 -6.6819 -6.6819 -6.4395 -6.4395 -6.4191 -6.4191 -0.9892 -0.9892 1.0303 1.0303 1.1633 1.1633 1.1674 1.1674 1.5702 1.5702 1.6675 1.6675 2.6624 2.6624 2.6859 2.6859 2.7753 2.7753 13.3163 13.3163 13.4455 13.4455 13.4461 13.4461 15.9415 15.9415 k = 0.5000 0.5000 0.3750 ( 3264 PWs) bands (ev): -67.9930 -67.9930 -34.9516 -34.9516 -34.6649 -34.6649 -34.6642 -34.6642 -22.8015 -22.8015 -16.8479 -16.8479 -16.8404 -16.8404 -16.8393 -16.8393 -6.6863 -6.6863 -6.4427 -6.4427 -6.4258 -6.4258 -1.0071 -1.0071 1.0436 1.0436 1.1541 1.1541 1.1579 1.1579 1.5870 1.5870 1.6678 1.6678 2.6792 2.6792 2.7031 2.7031 2.7762 2.7762 13.3028 13.3028 13.4093 13.4093 13.4101 13.4101 16.0351 16.0351 k = 0.5000 0.5000 0.3875 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9516 -34.9516 -34.6649 -34.6649 -34.6643 -34.6643 -22.8012 -22.8012 -16.8459 -16.8459 -16.8399 -16.8399 -16.8388 -16.8388 -6.6904 -6.6904 -6.4457 -6.4457 -6.4320 -6.4320 -1.0234 -1.0234 1.0559 1.0559 1.1457 1.1457 1.1493 1.1493 1.6024 1.6024 1.6680 1.6680 2.6945 2.6945 2.7188 2.7188 2.7772 2.7772 13.2904 13.2904 13.3763 13.3763 13.3772 13.3772 16.1296 16.1296 k = 0.5000 0.5000 0.4000 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6649 -34.6649 -34.6644 -34.6644 -22.8008 -22.8008 -16.8442 -16.8442 -16.8393 -16.8393 -16.8383 -16.8383 -6.6941 -6.6941 -6.4484 -6.4484 -6.4375 -6.4375 -1.0382 -1.0382 1.0671 1.0671 1.1381 1.1381 1.1415 1.1415 1.6162 1.6162 1.6682 1.6682 2.7081 2.7081 2.7330 2.7330 2.7783 2.7783 13.2790 13.2790 13.3467 13.3467 13.3477 13.3477 16.2241 16.2241 k = 0.5000 0.5000 0.4125 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6649 -34.6649 -34.6645 -34.6645 -22.8005 -22.8005 -16.8426 -16.8426 -16.8389 -16.8389 -16.8378 -16.8378 -6.6975 -6.6975 -6.4509 -6.4509 -6.4425 -6.4425 -1.0513 -1.0513 1.0771 1.0771 1.1315 1.1315 1.1347 1.1347 1.6284 1.6284 1.6685 1.6685 2.7201 2.7201 2.7457 2.7457 2.7795 2.7795 13.2688 13.2688 13.3204 13.3204 13.3215 13.3215 16.3178 16.3178 k = 0.5000 0.5000 0.4250 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9517 -34.9517 -34.6649 -34.6649 -34.6646 -34.6646 -22.8003 -22.8003 -16.8413 -16.8413 -16.8384 -16.8384 -16.8375 -16.8375 -6.7005 -6.7005 -6.4530 -6.4530 -6.4469 -6.4469 -1.0628 -1.0628 1.0859 1.0859 1.1257 1.1257 1.1288 1.1288 1.6392 1.6392 1.6686 1.6686 2.7302 2.7302 2.7567 2.7567 2.7808 2.7808 13.2598 13.2598 13.2975 13.2975 13.2988 13.2988 16.4094 16.4094 k = 0.5000 0.5000 0.4375 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6649 -34.6649 -34.6647 -34.6647 -22.8001 -22.8001 -16.8402 -16.8402 -16.8380 -16.8380 -16.8371 -16.8371 -6.7031 -6.7031 -6.4548 -6.4548 -6.4506 -6.4506 -1.0725 -1.0725 1.0934 1.0934 1.1208 1.1208 1.1239 1.1239 1.6483 1.6483 1.6688 1.6688 2.7385 2.7385 2.7661 2.7661 2.7822 2.7822 13.2521 13.2521 13.2780 13.2780 13.2794 13.2794 16.4969 16.4969 k = 0.5000 0.5000 0.4500 ( 3256 PWs) bands (ev): -67.9930 -67.9930 -34.9518 -34.9518 -34.6649 -34.6649 -34.6647 -34.6647 -22.7999 -22.7999 -16.8393 -16.8393 -16.8375 -16.8375 -16.8369 -16.8369 -6.7052 -6.7052 -6.4564 -6.4564 -6.4536 -6.4536 -1.0805 -1.0805 1.0996 1.0996 1.1168 1.1168 1.1198 1.1198 1.6558 1.6558 1.6689 1.6689 2.7450 2.7450 2.7738 2.7738 2.7837 2.7837 13.2457 13.2457 13.2621 13.2621 13.2635 13.2635 16.5777 16.5777 k = 0.5000 0.5000 0.4625 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6648 -34.6648 -22.7997 -22.7997 -16.8388 -16.8388 -16.8371 -16.8371 -16.8367 -16.8367 -6.7069 -6.7069 -6.4576 -6.4576 -6.4560 -6.4560 -1.0868 -1.0868 1.1043 1.1043 1.1137 1.1137 1.1167 1.1167 1.6616 1.6616 1.6689 1.6689 2.7497 2.7497 2.7798 2.7798 2.7852 2.7852 13.2407 13.2407 13.2497 13.2497 13.2511 13.2511 16.6478 16.6478 k = 0.5000 0.5000 0.4750 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6648 -34.6648 -22.7996 -22.7996 -16.8384 -16.8384 -16.8367 -16.8367 -16.8365 -16.8365 -6.7081 -6.7081 -6.4584 -6.4584 -6.4577 -6.4577 -1.0913 -1.0913 1.1076 1.1076 1.1115 1.1115 1.1147 1.1147 1.6658 1.6658 1.6690 1.6690 2.7529 2.7529 2.7842 2.7842 2.7864 2.7864 13.2369 13.2369 13.2410 13.2410 13.2423 13.2423 16.7017 16.7017 k = 0.5000 0.5000 0.4875 ( 3268 PWs) bands (ev): -67.9930 -67.9930 -34.9519 -34.9519 -34.6649 -34.6649 -34.6649 -34.6649 -22.7996 -22.7996 -16.8383 -16.8383 -16.8365 -16.8365 -16.8364 -16.8364 -6.7088 -6.7088 -6.4589 -6.4589 -6.4588 -6.4588 -1.0940 -1.0940 1.1093 1.1093 1.1101 1.1101 1.1137 1.1137 1.6683 1.6683 1.6690 1.6690 2.7548 2.7548 2.7868 2.7868 2.7873 2.7873 13.2340 13.2340 13.2363 13.2363 13.2369 13.2369 16.7333 16.7333 k = 0.5000 0.5000 0.5000 ( 3328 PWs) bands (ev): -67.9930 -67.9930 -34.9520 -34.9520 -34.6650 -34.6650 -34.6650 -34.6650 -22.7995 -22.7995 -16.8383 -16.8383 -16.8364 -16.8364 -16.8364 -16.8364 -6.7091 -6.7091 -6.4591 -6.4591 -6.4591 -6.4591 -1.0951 -1.0951 1.1095 1.1095 1.1095 1.1095 1.1134 1.1134 1.6688 1.6688 1.6688 1.6688 2.7551 2.7551 2.7874 2.7874 2.7874 2.7874 13.2326 13.2326 13.2350 13.2350 13.2350 13.2350 16.7425 16.7425 Writing output data file KMgF3.save init_run : 0.26s CPU 0.52s WALL ( 1 calls) electrons : 117.74s CPU 120.14s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.10s WALL ( 1 calls) potinit : 0.01s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 117.74s CPU 120.13s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.03s CPU 0.04s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.04s WALL ( 307 calls) cegterg : 110.29s CPU 112.07s WALL ( 530 calls) Called by sum_band: Called by *egterg: h_psi : 58.46s CPU 59.68s WALL ( 9025 calls) s_psi : 2.05s CPU 1.89s WALL ( 9025 calls) g_psi : 0.12s CPU 0.15s WALL ( 8188 calls) cdiaghg : 46.37s CPU 46.90s WALL ( 8495 calls) cegterg:over : 3.36s CPU 3.55s WALL ( 8188 calls) cegterg:upda : 2.59s CPU 2.71s WALL ( 8188 calls) cegterg:last : 1.66s CPU 1.69s WALL ( 1144 calls) cdiaghg:chol : 2.44s CPU 2.43s WALL ( 8495 calls) cdiaghg:inve : 1.66s CPU 1.62s WALL ( 8495 calls) cdiaghg:para : 2.52s CPU 2.57s WALL ( 16990 calls) Called by h_psi: h_psi:vloc : 53.54s CPU 54.62s WALL ( 9025 calls) h_psi:vnl : 4.82s CPU 4.93s WALL ( 9025 calls) add_vuspsi : 2.28s CPU 2.28s WALL ( 9025 calls) General routines calbec : 2.52s CPU 2.63s WALL ( 9025 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 50.33s CPU 51.38s WALL ( 655972 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.14s WALL ( 614 calls) Parallel routines fft_scatter : 18.66s CPU 19.11s WALL ( 655995 calls) PWSCF : 2m10.19s CPU 2m29.94s WALL This run was terminated on: 17:49:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=