Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:48:43 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: ./RbPbF3.save/ file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 57 36 10 1961 972 156 Max 59 37 11 1964 995 161 Sum 2077 1305 385 70655 35513 5695 bravais-lattice index = 14 lattice parameter (alat) = 9.0518 a.u. unit-cell volume = 741.6569 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.051787 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 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 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Pb 14.00 207.20000 Pb( 1.00) Rb 9.00 85.46780 Rb( 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= 256 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0151515 -0.0000000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0303030 -0.0000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0454546 -0.0000000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0606061 -0.0000000), wk = 0.0039062 k( 6) = ( 0.0000000 0.0757576 -0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1060606 -0.0000000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1212121 -0.0000000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1363636 -0.0000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1515151 -0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0039062 k( 14) = ( 0.0000000 0.1969697 -0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2121212 -0.0000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2272727 -0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2424242 -0.0000000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2575758 -0.0000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2878788 -0.0000000), wk = 0.0039062 k( 21) = ( 0.0000000 0.3030303 -0.0000000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3181818 -0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3484849 -0.0000000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3787879 -0.0000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3939394 -0.0000000), wk = 0.0039062 k( 28) = ( 0.0000000 0.4090909 -0.0000000), wk = 0.0039062 k( 29) = ( 0.0000000 0.4242424 -0.0000000), wk = 0.0039062 k( 30) = ( 0.0000000 0.4393939 -0.0000000), wk = 0.0039062 k( 31) = ( 0.0000000 0.4545455 -0.0000000), wk = 0.0039062 k( 32) = ( 0.0000000 0.4696970 -0.0000000), wk = 0.0039062 k( 33) = ( 0.0000000 0.4848485 -0.0000000), wk = 0.0039062 k( 34) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0039062 k( 35) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0039062 k( 36) = ( 0.0151515 0.5000000 -0.0000000), wk = 0.0039062 k( 37) = ( 0.0303030 0.5000000 -0.0000000), wk = 0.0039062 k( 38) = ( 0.0454546 0.5000000 -0.0000000), wk = 0.0039062 k( 39) = ( 0.0606061 0.5000000 -0.0000000), wk = 0.0039062 k( 40) = ( 0.0757576 0.5000000 -0.0000000), wk = 0.0039062 k( 41) = ( 0.0909091 0.5000000 -0.0000000), wk = 0.0039062 k( 42) = ( 0.1060606 0.5000000 -0.0000000), wk = 0.0039062 k( 43) = ( 0.1212121 0.5000000 -0.0000000), wk = 0.0039062 k( 44) = ( 0.1363636 0.5000000 -0.0000000), wk = 0.0039062 k( 45) = ( 0.1515151 0.5000000 -0.0000000), wk = 0.0039062 k( 46) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0039062 k( 47) = ( 0.1818182 0.5000000 -0.0000000), wk = 0.0039062 k( 48) = ( 0.1969697 0.5000000 -0.0000000), wk = 0.0039062 k( 49) = ( 0.2121212 0.5000000 -0.0000000), wk = 0.0039062 k( 50) = ( 0.2272727 0.5000000 -0.0000000), wk = 0.0039062 k( 51) = ( 0.2424242 0.5000000 -0.0000000), wk = 0.0039062 k( 52) = ( 0.2575758 0.5000000 -0.0000000), wk = 0.0039062 k( 53) = ( 0.2727273 0.5000000 -0.0000000), wk = 0.0039062 k( 54) = ( 0.2878788 0.5000000 -0.0000000), wk = 0.0039062 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0039062 k( 56) = ( 0.3181818 0.5000000 -0.0000000), wk = 0.0039062 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0039062 k( 58) = ( 0.3484849 0.5000000 -0.0000000), wk = 0.0039062 k( 59) = ( 0.3636364 0.5000000 -0.0000000), wk = 0.0039062 k( 60) = ( 0.3787879 0.5000000 -0.0000000), wk = 0.0039062 k( 61) = ( 0.3939394 0.5000000 -0.0000000), wk = 0.0039062 k( 62) = ( 0.4090909 0.5000000 -0.0000000), wk = 0.0039062 k( 63) = ( 0.4242424 0.5000000 -0.0000000), wk = 0.0039062 k( 64) = ( 0.4393939 0.5000000 -0.0000000), wk = 0.0039062 k( 65) = ( 0.4545455 0.5000000 -0.0000000), wk = 0.0039062 k( 66) = ( 0.4696970 0.5000000 -0.0000000), wk = 0.0039062 k( 67) = ( 0.4848485 0.5000000 -0.0000000), wk = 0.0039062 k( 68) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039062 k( 69) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039062 k( 70) = ( 0.4893617 0.4893617 -0.0000000), wk = 0.0039062 k( 71) = ( 0.4787234 0.4787234 -0.0000000), wk = 0.0039062 k( 72) = ( 0.4680851 0.4680851 -0.0000000), wk = 0.0039062 k( 73) = ( 0.4574468 0.4574468 -0.0000000), wk = 0.0039062 k( 74) = ( 0.4468085 0.4468085 -0.0000000), wk = 0.0039062 k( 75) = ( 0.4361702 0.4361702 -0.0000000), wk = 0.0039062 k( 76) = ( 0.4255319 0.4255319 -0.0000000), wk = 0.0039062 k( 77) = ( 0.4148936 0.4148936 -0.0000000), wk = 0.0039062 k( 78) = ( 0.4042553 0.4042553 -0.0000000), wk = 0.0039062 k( 79) = ( 0.3936170 0.3936170 -0.0000000), wk = 0.0039062 k( 80) = ( 0.3829787 0.3829787 -0.0000000), wk = 0.0039062 k( 81) = ( 0.3723404 0.3723404 -0.0000000), wk = 0.0039062 k( 82) = ( 0.3617021 0.3617021 -0.0000000), wk = 0.0039062 k( 83) = ( 0.3510638 0.3510638 -0.0000000), wk = 0.0039062 k( 84) = ( 0.3404255 0.3404255 -0.0000000), wk = 0.0039062 k( 85) = ( 0.3297872 0.3297872 -0.0000000), wk = 0.0039062 k( 86) = ( 0.3191489 0.3191489 -0.0000000), wk = 0.0039062 k( 87) = ( 0.3085106 0.3085106 -0.0000000), wk = 0.0039062 k( 88) = ( 0.2978723 0.2978723 -0.0000000), wk = 0.0039062 k( 89) = ( 0.2872340 0.2872340 -0.0000000), wk = 0.0039062 k( 90) = ( 0.2765957 0.2765957 -0.0000000), wk = 0.0039062 k( 91) = ( 0.2659574 0.2659574 -0.0000000), wk = 0.0039062 k( 92) = ( 0.2553191 0.2553191 -0.0000000), wk = 0.0039062 k( 93) = ( 0.2446809 0.2446808 -0.0000000), wk = 0.0039062 k( 94) = ( 0.2340425 0.2340425 -0.0000000), wk = 0.0039062 k( 95) = ( 0.2234043 0.2234043 -0.0000000), wk = 0.0039062 k( 96) = ( 0.2127660 0.2127660 -0.0000000), wk = 0.0039062 k( 97) = ( 0.2021277 0.2021277 -0.0000000), wk = 0.0039062 k( 98) = ( 0.1914894 0.1914894 -0.0000000), wk = 0.0039062 k( 99) = ( 0.1808511 0.1808511 -0.0000000), wk = 0.0039062 k( 100) = ( 0.1702128 0.1702128 -0.0000000), wk = 0.0039062 k( 101) = ( 0.1595745 0.1595745 -0.0000000), wk = 0.0039062 k( 102) = ( 0.1489362 0.1489362 -0.0000000), wk = 0.0039062 k( 103) = ( 0.1382979 0.1382979 -0.0000000), wk = 0.0039062 k( 104) = ( 0.1276596 0.1276596 -0.0000000), wk = 0.0039062 k( 105) = ( 0.1170213 0.1170213 -0.0000000), wk = 0.0039062 k( 106) = ( 0.1063830 0.1063830 -0.0000000), wk = 0.0039062 k( 107) = ( 0.0957447 0.0957447 -0.0000000), wk = 0.0039062 k( 108) = ( 0.0851064 0.0851064 -0.0000000), wk = 0.0039062 k( 109) = ( 0.0744681 0.0744681 -0.0000000), wk = 0.0039062 k( 110) = ( 0.0638298 0.0638298 -0.0000000), wk = 0.0039062 k( 111) = ( 0.0531915 0.0531915 -0.0000000), wk = 0.0039062 k( 112) = ( 0.0425532 0.0425532 -0.0000000), wk = 0.0039062 k( 113) = ( 0.0319149 0.0319149 -0.0000000), wk = 0.0039062 k( 114) = ( 0.0212766 0.0212766 -0.0000000), wk = 0.0039062 k( 115) = ( 0.0106383 0.0106383 -0.0000000), wk = 0.0039062 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 118) = ( 0.0087719 0.0087719 0.0087719), wk = 0.0039062 k( 119) = ( 0.0175439 0.0175439 0.0175439), wk = 0.0039062 k( 120) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0039062 k( 121) = ( 0.0350877 0.0350877 0.0350877), wk = 0.0039062 k( 122) = ( 0.0438597 0.0438596 0.0438596), wk = 0.0039062 k( 123) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0039062 k( 124) = ( 0.0614035 0.0614035 0.0614035), wk = 0.0039062 k( 125) = ( 0.0701754 0.0701754 0.0701754), wk = 0.0039062 k( 126) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0039062 k( 127) = ( 0.0877193 0.0877193 0.0877193), wk = 0.0039062 k( 128) = ( 0.0964912 0.0964912 0.0964912), wk = 0.0039062 k( 129) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0039062 k( 130) = ( 0.1140351 0.1140351 0.1140351), wk = 0.0039062 k( 131) = ( 0.1228070 0.1228070 0.1228070), wk = 0.0039062 k( 132) = ( 0.1315790 0.1315790 0.1315789), wk = 0.0039062 k( 133) = ( 0.1403509 0.1403509 0.1403509), wk = 0.0039062 k( 134) = ( 0.1491228 0.1491228 0.1491228), wk = 0.0039062 k( 135) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0039062 k( 136) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0039062 k( 137) = ( 0.1754386 0.1754386 0.1754386), wk = 0.0039062 k( 138) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0039062 k( 139) = ( 0.1929825 0.1929825 0.1929825), wk = 0.0039062 k( 140) = ( 0.2017544 0.2017544 0.2017544), wk = 0.0039062 k( 141) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0039062 k( 142) = ( 0.2192983 0.2192982 0.2192982), wk = 0.0039062 k( 143) = ( 0.2280702 0.2280702 0.2280702), wk = 0.0039062 k( 144) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0039062 k( 145) = ( 0.2456140 0.2456140 0.2456140), wk = 0.0039062 k( 146) = ( 0.2543860 0.2543860 0.2543860), wk = 0.0039062 k( 147) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0039062 k( 148) = ( 0.2719298 0.2719298 0.2719298), wk = 0.0039062 k( 149) = ( 0.2807018 0.2807017 0.2807017), wk = 0.0039062 k( 150) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0039062 k( 151) = ( 0.2982456 0.2982456 0.2982456), wk = 0.0039062 k( 152) = ( 0.3070175 0.3070175 0.3070175), wk = 0.0039062 k( 153) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0039062 k( 154) = ( 0.3245614 0.3245614 0.3245614), wk = 0.0039062 k( 155) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0039062 k( 156) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0039062 k( 157) = ( 0.3508772 0.3508772 0.3508772), wk = 0.0039062 k( 158) = ( 0.3596491 0.3596491 0.3596491), wk = 0.0039062 k( 159) = ( 0.3684211 0.3684210 0.3684210), wk = 0.0039062 k( 160) = ( 0.3771930 0.3771930 0.3771930), wk = 0.0039062 k( 161) = ( 0.3859649 0.3859649 0.3859649), wk = 0.0039062 k( 162) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0039062 k( 163) = ( 0.4035088 0.4035088 0.4035088), wk = 0.0039062 k( 164) = ( 0.4122807 0.4122807 0.4122807), wk = 0.0039062 k( 165) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0039062 k( 166) = ( 0.4298246 0.4298246 0.4298246), wk = 0.0039062 k( 167) = ( 0.4385965 0.4385965 0.4385965), wk = 0.0039062 k( 168) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0039062 k( 169) = ( 0.4561404 0.4561403 0.4561403), wk = 0.0039062 k( 170) = ( 0.4649123 0.4649123 0.4649123), wk = 0.0039062 k( 171) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0039062 k( 172) = ( 0.4824561 0.4824561 0.4824561), wk = 0.0039062 k( 173) = ( 0.4912281 0.4912281 0.4912281), wk = 0.0039062 k( 174) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039062 k( 175) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039062 k( 176) = ( 0.4893617 0.5000000 0.4893617), wk = 0.0039062 k( 177) = ( 0.4787234 0.5000000 0.4787234), wk = 0.0039062 k( 178) = ( 0.4680851 0.5000000 0.4680851), wk = 0.0039062 k( 179) = ( 0.4574468 0.5000000 0.4574468), wk = 0.0039062 k( 180) = ( 0.4468085 0.5000000 0.4468085), wk = 0.0039062 k( 181) = ( 0.4361702 0.5000000 0.4361702), wk = 0.0039062 k( 182) = ( 0.4255319 0.5000000 0.4255319), wk = 0.0039062 k( 183) = ( 0.4148936 0.5000000 0.4148936), wk = 0.0039062 k( 184) = ( 0.4042553 0.5000000 0.4042553), wk = 0.0039062 k( 185) = ( 0.3936170 0.5000000 0.3936170), wk = 0.0039062 k( 186) = ( 0.3829787 0.5000000 0.3829787), wk = 0.0039062 k( 187) = ( 0.3723404 0.5000000 0.3723404), wk = 0.0039062 k( 188) = ( 0.3617021 0.5000000 0.3617021), wk = 0.0039062 k( 189) = ( 0.3510638 0.5000000 0.3510638), wk = 0.0039062 k( 190) = ( 0.3404255 0.5000000 0.3404255), wk = 0.0039062 k( 191) = ( 0.3297872 0.5000000 0.3297872), wk = 0.0039062 k( 192) = ( 0.3191489 0.5000000 0.3191489), wk = 0.0039062 k( 193) = ( 0.3085106 0.5000000 0.3085106), wk = 0.0039062 k( 194) = ( 0.2978723 0.5000000 0.2978723), wk = 0.0039062 k( 195) = ( 0.2872340 0.5000000 0.2872340), wk = 0.0039062 k( 196) = ( 0.2765957 0.5000000 0.2765957), wk = 0.0039062 k( 197) = ( 0.2659574 0.5000000 0.2659574), wk = 0.0039062 k( 198) = ( 0.2553191 0.5000000 0.2553191), wk = 0.0039062 k( 199) = ( 0.2446809 0.5000000 0.2446808), wk = 0.0039062 k( 200) = ( 0.2340425 0.5000000 0.2340425), wk = 0.0039062 k( 201) = ( 0.2234043 0.5000000 0.2234043), wk = 0.0039062 k( 202) = ( 0.2127660 0.5000000 0.2127660), wk = 0.0039062 k( 203) = ( 0.2021277 0.5000000 0.2021277), wk = 0.0039062 k( 204) = ( 0.1914894 0.5000000 0.1914894), wk = 0.0039062 k( 205) = ( 0.1808511 0.5000000 0.1808511), wk = 0.0039062 k( 206) = ( 0.1702128 0.5000000 0.1702128), wk = 0.0039062 k( 207) = ( 0.1595745 0.5000000 0.1595745), wk = 0.0039062 k( 208) = ( 0.1489362 0.5000000 0.1489362), wk = 0.0039062 k( 209) = ( 0.1382979 0.5000000 0.1382979), wk = 0.0039062 k( 210) = ( 0.1276596 0.5000000 0.1276596), wk = 0.0039062 k( 211) = ( 0.1170213 0.5000000 0.1170213), wk = 0.0039062 k( 212) = ( 0.1063830 0.5000000 0.1063830), wk = 0.0039062 k( 213) = ( 0.0957447 0.5000000 0.0957447), wk = 0.0039062 k( 214) = ( 0.0851064 0.5000000 0.0851064), wk = 0.0039062 k( 215) = ( 0.0744681 0.5000000 0.0744681), wk = 0.0039062 k( 216) = ( 0.0638298 0.5000000 0.0638298), wk = 0.0039062 k( 217) = ( 0.0531915 0.5000000 0.0531915), wk = 0.0039062 k( 218) = ( 0.0425532 0.5000000 0.0425532), wk = 0.0039062 k( 219) = ( 0.0319149 0.5000000 0.0319149), wk = 0.0039062 k( 220) = ( 0.0212766 0.5000000 0.0212766), wk = 0.0039062 k( 221) = ( 0.0106383 0.5000000 0.0106383), wk = 0.0039062 k( 222) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0039062 k( 223) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0039062 k( 224) = ( 0.5000000 0.5000000 0.0151515), wk = 0.0039062 k( 225) = ( 0.5000000 0.5000000 0.0303030), wk = 0.0039062 k( 226) = ( 0.5000000 0.5000000 0.0454545), wk = 0.0039062 k( 227) = ( 0.5000000 0.5000000 0.0606061), wk = 0.0039062 k( 228) = ( 0.5000000 0.5000000 0.0757576), wk = 0.0039062 k( 229) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0039062 k( 230) = ( 0.5000000 0.5000000 0.1060606), wk = 0.0039062 k( 231) = ( 0.5000000 0.5000000 0.1212121), wk = 0.0039062 k( 232) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0039062 k( 233) = ( 0.5000000 0.5000000 0.1515151), wk = 0.0039062 k( 234) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0039062 k( 235) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0039062 k( 236) = ( 0.5000000 0.5000000 0.1969697), wk = 0.0039062 k( 237) = ( 0.5000000 0.5000000 0.2121212), wk = 0.0039062 k( 238) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0039062 k( 239) = ( 0.5000000 0.5000000 0.2424242), wk = 0.0039062 k( 240) = ( 0.5000000 0.5000000 0.2575758), wk = 0.0039062 k( 241) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0039062 k( 242) = ( 0.5000000 0.5000000 0.2878788), wk = 0.0039062 k( 243) = ( 0.5000000 0.5000000 0.3030303), wk = 0.0039062 k( 244) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0039062 k( 245) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0039062 k( 246) = ( 0.5000000 0.5000000 0.3484848), wk = 0.0039062 k( 247) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0039062 k( 248) = ( 0.5000000 0.5000000 0.3787879), wk = 0.0039062 k( 249) = ( 0.5000000 0.5000000 0.3939394), wk = 0.0039062 k( 250) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0039062 k( 251) = ( 0.5000000 0.5000000 0.4242424), wk = 0.0039062 k( 252) = ( 0.5000000 0.5000000 0.4393939), wk = 0.0039062 k( 253) = ( 0.5000000 0.5000000 0.4545454), wk = 0.0039062 k( 254) = ( 0.5000000 0.5000000 0.4696970), wk = 0.0039062 k( 255) = ( 0.5000000 0.5000000 0.4848485), wk = 0.0039062 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039062 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0151515 0.0000000), wk = 0.0039062 k( 3) = ( 0.0000000 0.0303030 0.0000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.0454546 0.0000000), wk = 0.0039062 k( 5) = ( 0.0000000 0.0606061 0.0000000), wk = 0.0039062 k( 6) = ( 0.0000000 0.0757576 0.0000000), wk = 0.0039062 k( 7) = ( 0.0000000 0.0909091 0.0000000), wk = 0.0039062 k( 8) = ( 0.0000000 0.1060606 0.0000000), wk = 0.0039062 k( 9) = ( 0.0000000 0.1212121 0.0000000), wk = 0.0039062 k( 10) = ( 0.0000000 0.1363636 0.0000000), wk = 0.0039062 k( 11) = ( 0.0000000 0.1515151 0.0000000), wk = 0.0039062 k( 12) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0039062 k( 13) = ( 0.0000000 0.1818182 0.0000000), wk = 0.0039062 k( 14) = ( 0.0000000 0.1969697 0.0000000), wk = 0.0039062 k( 15) = ( 0.0000000 0.2121212 0.0000000), wk = 0.0039062 k( 16) = ( 0.0000000 0.2272727 0.0000000), wk = 0.0039062 k( 17) = ( 0.0000000 0.2424242 0.0000000), wk = 0.0039062 k( 18) = ( 0.0000000 0.2575758 0.0000000), wk = 0.0039062 k( 19) = ( 0.0000000 0.2727273 0.0000000), wk = 0.0039062 k( 20) = ( 0.0000000 0.2878788 0.0000000), wk = 0.0039062 k( 21) = ( 0.0000000 0.3030303 0.0000000), wk = 0.0039062 k( 22) = ( 0.0000000 0.3181818 0.0000000), wk = 0.0039062 k( 23) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0039062 k( 24) = ( 0.0000000 0.3484849 0.0000000), wk = 0.0039062 k( 25) = ( 0.0000000 0.3636364 0.0000000), wk = 0.0039062 k( 26) = ( 0.0000000 0.3787879 0.0000000), wk = 0.0039062 k( 27) = ( 0.0000000 0.3939394 0.0000000), wk = 0.0039062 k( 28) = ( 0.0000000 0.4090909 0.0000000), wk = 0.0039062 k( 29) = ( 0.0000000 0.4242424 0.0000000), wk = 0.0039062 k( 30) = ( 0.0000000 0.4393939 0.0000000), wk = 0.0039062 k( 31) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0039062 k( 32) = ( 0.0000000 0.4696970 0.0000000), wk = 0.0039062 k( 33) = ( 0.0000000 0.4848485 0.0000000), wk = 0.0039062 k( 34) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 35) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 36) = ( 0.0151515 0.5000000 0.0000000), wk = 0.0039062 k( 37) = ( 0.0303030 0.5000000 0.0000000), wk = 0.0039062 k( 38) = ( 0.0454546 0.5000000 0.0000000), wk = 0.0039062 k( 39) = ( 0.0606061 0.5000000 0.0000000), wk = 0.0039062 k( 40) = ( 0.0757576 0.5000000 0.0000000), wk = 0.0039062 k( 41) = ( 0.0909091 0.5000000 0.0000000), wk = 0.0039062 k( 42) = ( 0.1060606 0.5000000 0.0000000), wk = 0.0039062 k( 43) = ( 0.1212121 0.5000000 0.0000000), wk = 0.0039062 k( 44) = ( 0.1363636 0.5000000 0.0000000), wk = 0.0039062 k( 45) = ( 0.1515151 0.5000000 0.0000000), wk = 0.0039062 k( 46) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0039062 k( 47) = ( 0.1818182 0.5000000 0.0000000), wk = 0.0039062 k( 48) = ( 0.1969697 0.5000000 0.0000000), wk = 0.0039062 k( 49) = ( 0.2121212 0.5000000 0.0000000), wk = 0.0039062 k( 50) = ( 0.2272727 0.5000000 0.0000000), wk = 0.0039062 k( 51) = ( 0.2424242 0.5000000 0.0000000), wk = 0.0039062 k( 52) = ( 0.2575758 0.5000000 0.0000000), wk = 0.0039062 k( 53) = ( 0.2727273 0.5000000 0.0000000), wk = 0.0039062 k( 54) = ( 0.2878788 0.5000000 0.0000000), wk = 0.0039062 k( 55) = ( 0.3030303 0.5000000 -0.0000000), wk = 0.0039062 k( 56) = ( 0.3181818 0.5000000 0.0000000), wk = 0.0039062 k( 57) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0039062 k( 58) = ( 0.3484849 0.5000000 0.0000000), wk = 0.0039062 k( 59) = ( 0.3636364 0.5000000 0.0000000), wk = 0.0039062 k( 60) = ( 0.3787879 0.5000000 0.0000000), wk = 0.0039062 k( 61) = ( 0.3939394 0.5000000 0.0000000), wk = 0.0039062 k( 62) = ( 0.4090909 0.5000000 0.0000000), wk = 0.0039062 k( 63) = ( 0.4242424 0.5000000 0.0000000), wk = 0.0039062 k( 64) = ( 0.4393939 0.5000000 0.0000000), wk = 0.0039062 k( 65) = ( 0.4545455 0.5000000 0.0000000), wk = 0.0039062 k( 66) = ( 0.4696970 0.5000000 0.0000000), wk = 0.0039062 k( 67) = ( 0.4848485 0.5000000 0.0000000), wk = 0.0039062 k( 68) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0039062 k( 69) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0039062 k( 70) = ( 0.4893617 0.4893617 0.0000000), wk = 0.0039062 k( 71) = ( 0.4787234 0.4787234 0.0000000), wk = 0.0039062 k( 72) = ( 0.4680851 0.4680851 0.0000000), wk = 0.0039062 k( 73) = ( 0.4574468 0.4574468 0.0000000), wk = 0.0039062 k( 74) = ( 0.4468085 0.4468085 0.0000000), wk = 0.0039062 k( 75) = ( 0.4361702 0.4361702 0.0000000), wk = 0.0039062 k( 76) = ( 0.4255319 0.4255319 0.0000000), wk = 0.0039062 k( 77) = ( 0.4148936 0.4148936 0.0000000), wk = 0.0039062 k( 78) = ( 0.4042553 0.4042553 0.0000000), wk = 0.0039062 k( 79) = ( 0.3936170 0.3936170 0.0000000), wk = 0.0039062 k( 80) = ( 0.3829787 0.3829787 0.0000000), wk = 0.0039062 k( 81) = ( 0.3723404 0.3723404 0.0000000), wk = 0.0039062 k( 82) = ( 0.3617021 0.3617021 0.0000000), wk = 0.0039062 k( 83) = ( 0.3510638 0.3510638 0.0000000), wk = 0.0039062 k( 84) = ( 0.3404255 0.3404255 0.0000000), wk = 0.0039062 k( 85) = ( 0.3297872 0.3297872 0.0000000), wk = 0.0039062 k( 86) = ( 0.3191489 0.3191489 0.0000000), wk = 0.0039062 k( 87) = ( 0.3085106 0.3085106 0.0000000), wk = 0.0039062 k( 88) = ( 0.2978723 0.2978723 0.0000000), wk = 0.0039062 k( 89) = ( 0.2872340 0.2872340 0.0000000), wk = 0.0039062 k( 90) = ( 0.2765957 0.2765957 0.0000000), wk = 0.0039062 k( 91) = ( 0.2659574 0.2659574 0.0000000), wk = 0.0039062 k( 92) = ( 0.2553191 0.2553191 0.0000000), wk = 0.0039062 k( 93) = ( 0.2446809 0.2446809 0.0000000), wk = 0.0039062 k( 94) = ( 0.2340425 0.2340425 0.0000000), wk = 0.0039062 k( 95) = ( 0.2234043 0.2234043 0.0000000), wk = 0.0039062 k( 96) = ( 0.2127660 0.2127660 0.0000000), wk = 0.0039062 k( 97) = ( 0.2021277 0.2021277 0.0000000), wk = 0.0039062 k( 98) = ( 0.1914894 0.1914894 0.0000000), wk = 0.0039062 k( 99) = ( 0.1808511 0.1808511 0.0000000), wk = 0.0039062 k( 100) = ( 0.1702128 0.1702128 0.0000000), wk = 0.0039062 k( 101) = ( 0.1595745 0.1595745 0.0000000), wk = 0.0039062 k( 102) = ( 0.1489362 0.1489362 0.0000000), wk = 0.0039062 k( 103) = ( 0.1382979 0.1382979 0.0000000), wk = 0.0039062 k( 104) = ( 0.1276596 0.1276596 0.0000000), wk = 0.0039062 k( 105) = ( 0.1170213 0.1170213 0.0000000), wk = 0.0039062 k( 106) = ( 0.1063830 0.1063830 0.0000000), wk = 0.0039062 k( 107) = ( 0.0957447 0.0957447 0.0000000), wk = 0.0039062 k( 108) = ( 0.0851064 0.0851064 0.0000000), wk = 0.0039062 k( 109) = ( 0.0744681 0.0744681 0.0000000), wk = 0.0039062 k( 110) = ( 0.0638298 0.0638298 0.0000000), wk = 0.0039062 k( 111) = ( 0.0531915 0.0531915 0.0000000), wk = 0.0039062 k( 112) = ( 0.0425532 0.0425532 0.0000000), wk = 0.0039062 k( 113) = ( 0.0319149 0.0319149 0.0000000), wk = 0.0039062 k( 114) = ( 0.0212766 0.0212766 0.0000000), wk = 0.0039062 k( 115) = ( 0.0106383 0.0106383 0.0000000), wk = 0.0039062 k( 116) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 117) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 118) = ( 0.0087719 0.0087719 0.0087719), wk = 0.0039062 k( 119) = ( 0.0175439 0.0175439 0.0175439), wk = 0.0039062 k( 120) = ( 0.0263158 0.0263158 0.0263158), wk = 0.0039062 k( 121) = ( 0.0350877 0.0350877 0.0350877), wk = 0.0039062 k( 122) = ( 0.0438597 0.0438597 0.0438597), wk = 0.0039062 k( 123) = ( 0.0526316 0.0526316 0.0526316), wk = 0.0039062 k( 124) = ( 0.0614035 0.0614035 0.0614035), wk = 0.0039062 k( 125) = ( 0.0701754 0.0701754 0.0701754), wk = 0.0039062 k( 126) = ( 0.0789474 0.0789474 0.0789474), wk = 0.0039062 k( 127) = ( 0.0877193 0.0877193 0.0877193), wk = 0.0039062 k( 128) = ( 0.0964912 0.0964912 0.0964912), wk = 0.0039062 k( 129) = ( 0.1052632 0.1052632 0.1052632), wk = 0.0039062 k( 130) = ( 0.1140351 0.1140351 0.1140351), wk = 0.0039062 k( 131) = ( 0.1228070 0.1228070 0.1228070), wk = 0.0039062 k( 132) = ( 0.1315790 0.1315790 0.1315790), wk = 0.0039062 k( 133) = ( 0.1403509 0.1403509 0.1403509), wk = 0.0039062 k( 134) = ( 0.1491228 0.1491228 0.1491228), wk = 0.0039062 k( 135) = ( 0.1578947 0.1578947 0.1578947), wk = 0.0039062 k( 136) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0039062 k( 137) = ( 0.1754386 0.1754386 0.1754386), wk = 0.0039062 k( 138) = ( 0.1842105 0.1842105 0.1842105), wk = 0.0039062 k( 139) = ( 0.1929825 0.1929825 0.1929825), wk = 0.0039062 k( 140) = ( 0.2017544 0.2017544 0.2017544), wk = 0.0039062 k( 141) = ( 0.2105263 0.2105263 0.2105263), wk = 0.0039062 k( 142) = ( 0.2192983 0.2192983 0.2192983), wk = 0.0039062 k( 143) = ( 0.2280702 0.2280702 0.2280702), wk = 0.0039062 k( 144) = ( 0.2368421 0.2368421 0.2368421), wk = 0.0039062 k( 145) = ( 0.2456140 0.2456140 0.2456140), wk = 0.0039062 k( 146) = ( 0.2543860 0.2543860 0.2543860), wk = 0.0039062 k( 147) = ( 0.2631579 0.2631579 0.2631579), wk = 0.0039062 k( 148) = ( 0.2719298 0.2719298 0.2719298), wk = 0.0039062 k( 149) = ( 0.2807018 0.2807018 0.2807018), wk = 0.0039062 k( 150) = ( 0.2894737 0.2894737 0.2894737), wk = 0.0039062 k( 151) = ( 0.2982456 0.2982456 0.2982456), wk = 0.0039062 k( 152) = ( 0.3070175 0.3070175 0.3070175), wk = 0.0039062 k( 153) = ( 0.3157895 0.3157895 0.3157895), wk = 0.0039062 k( 154) = ( 0.3245614 0.3245614 0.3245614), wk = 0.0039062 k( 155) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0039062 k( 156) = ( 0.3421053 0.3421053 0.3421053), wk = 0.0039062 k( 157) = ( 0.3508772 0.3508772 0.3508772), wk = 0.0039062 k( 158) = ( 0.3596491 0.3596491 0.3596491), wk = 0.0039062 k( 159) = ( 0.3684211 0.3684211 0.3684211), wk = 0.0039062 k( 160) = ( 0.3771930 0.3771930 0.3771930), wk = 0.0039062 k( 161) = ( 0.3859649 0.3859649 0.3859649), wk = 0.0039062 k( 162) = ( 0.3947368 0.3947368 0.3947368), wk = 0.0039062 k( 163) = ( 0.4035088 0.4035088 0.4035088), wk = 0.0039062 k( 164) = ( 0.4122807 0.4122807 0.4122807), wk = 0.0039062 k( 165) = ( 0.4210526 0.4210526 0.4210526), wk = 0.0039062 k( 166) = ( 0.4298246 0.4298246 0.4298246), wk = 0.0039062 k( 167) = ( 0.4385965 0.4385965 0.4385965), wk = 0.0039062 k( 168) = ( 0.4473684 0.4473684 0.4473684), wk = 0.0039062 k( 169) = ( 0.4561404 0.4561404 0.4561404), wk = 0.0039062 k( 170) = ( 0.4649123 0.4649123 0.4649123), wk = 0.0039062 k( 171) = ( 0.4736842 0.4736842 0.4736842), wk = 0.0039062 k( 172) = ( 0.4824561 0.4824561 0.4824561), wk = 0.0039062 k( 173) = ( 0.4912281 0.4912281 0.4912281), wk = 0.0039062 k( 174) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039062 k( 175) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039062 k( 176) = ( 0.4893617 0.5000000 0.4893617), wk = 0.0039062 k( 177) = ( 0.4787234 0.5000000 0.4787234), wk = 0.0039062 k( 178) = ( 0.4680851 0.5000000 0.4680851), wk = 0.0039062 k( 179) = ( 0.4574468 0.5000000 0.4574468), wk = 0.0039062 k( 180) = ( 0.4468085 0.5000000 0.4468085), wk = 0.0039062 k( 181) = ( 0.4361702 0.5000000 0.4361702), wk = 0.0039062 k( 182) = ( 0.4255319 0.5000000 0.4255319), wk = 0.0039062 k( 183) = ( 0.4148936 0.5000000 0.4148936), wk = 0.0039062 k( 184) = ( 0.4042553 0.5000000 0.4042553), wk = 0.0039062 k( 185) = ( 0.3936170 0.5000000 0.3936170), wk = 0.0039062 k( 186) = ( 0.3829787 0.5000000 0.3829787), wk = 0.0039062 k( 187) = ( 0.3723404 0.5000000 0.3723404), wk = 0.0039062 k( 188) = ( 0.3617021 0.5000000 0.3617021), wk = 0.0039062 k( 189) = ( 0.3510638 0.5000000 0.3510638), wk = 0.0039062 k( 190) = ( 0.3404255 0.5000000 0.3404255), wk = 0.0039062 k( 191) = ( 0.3297872 0.5000000 0.3297872), wk = 0.0039062 k( 192) = ( 0.3191489 0.5000000 0.3191489), wk = 0.0039062 k( 193) = ( 0.3085106 0.5000000 0.3085106), wk = 0.0039062 k( 194) = ( 0.2978723 0.5000000 0.2978723), wk = 0.0039062 k( 195) = ( 0.2872340 0.5000000 0.2872340), wk = 0.0039062 k( 196) = ( 0.2765957 0.5000000 0.2765957), wk = 0.0039062 k( 197) = ( 0.2659574 0.5000000 0.2659574), wk = 0.0039062 k( 198) = ( 0.2553191 0.5000000 0.2553191), wk = 0.0039062 k( 199) = ( 0.2446809 0.5000000 0.2446809), wk = 0.0039062 k( 200) = ( 0.2340425 0.5000000 0.2340425), wk = 0.0039062 k( 201) = ( 0.2234043 0.5000000 0.2234043), wk = 0.0039062 k( 202) = ( 0.2127660 0.5000000 0.2127660), wk = 0.0039062 k( 203) = ( 0.2021277 0.5000000 0.2021277), wk = 0.0039062 k( 204) = ( 0.1914894 0.5000000 0.1914894), wk = 0.0039062 k( 205) = ( 0.1808511 0.5000000 0.1808511), wk = 0.0039062 k( 206) = ( 0.1702128 0.5000000 0.1702128), wk = 0.0039062 k( 207) = ( 0.1595745 0.5000000 0.1595745), wk = 0.0039062 k( 208) = ( 0.1489362 0.5000000 0.1489362), wk = 0.0039062 k( 209) = ( 0.1382979 0.5000000 0.1382979), wk = 0.0039062 k( 210) = ( 0.1276596 0.5000000 0.1276596), wk = 0.0039062 k( 211) = ( 0.1170213 0.5000000 0.1170213), wk = 0.0039062 k( 212) = ( 0.1063830 0.5000000 0.1063830), wk = 0.0039062 k( 213) = ( 0.0957447 0.5000000 0.0957447), wk = 0.0039062 k( 214) = ( 0.0851064 0.5000000 0.0851064), wk = 0.0039062 k( 215) = ( 0.0744681 0.5000000 0.0744681), wk = 0.0039062 k( 216) = ( 0.0638298 0.5000000 0.0638298), wk = 0.0039062 k( 217) = ( 0.0531915 0.5000000 0.0531915), wk = 0.0039062 k( 218) = ( 0.0425532 0.5000000 0.0425532), wk = 0.0039062 k( 219) = ( 0.0319149 0.5000000 0.0319149), wk = 0.0039062 k( 220) = ( 0.0212766 0.5000000 0.0212766), wk = 0.0039062 k( 221) = ( 0.0106383 0.5000000 0.0106383), wk = 0.0039062 k( 222) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0039062 k( 223) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0039062 k( 224) = ( 0.5000000 0.5000000 0.0151515), wk = 0.0039062 k( 225) = ( 0.5000000 0.5000000 0.0303030), wk = 0.0039062 k( 226) = ( 0.5000000 0.5000000 0.0454546), wk = 0.0039062 k( 227) = ( 0.5000000 0.5000000 0.0606061), wk = 0.0039062 k( 228) = ( 0.5000000 0.5000000 0.0757576), wk = 0.0039062 k( 229) = ( 0.5000000 0.5000000 0.0909091), wk = 0.0039062 k( 230) = ( 0.5000000 0.5000000 0.1060606), wk = 0.0039062 k( 231) = ( 0.5000000 0.5000000 0.1212121), wk = 0.0039062 k( 232) = ( 0.5000000 0.5000000 0.1363636), wk = 0.0039062 k( 233) = ( 0.5000000 0.5000000 0.1515151), wk = 0.0039062 k( 234) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0039062 k( 235) = ( 0.5000000 0.5000000 0.1818182), wk = 0.0039062 k( 236) = ( 0.5000000 0.5000000 0.1969697), wk = 0.0039062 k( 237) = ( 0.5000000 0.5000000 0.2121212), wk = 0.0039062 k( 238) = ( 0.5000000 0.5000000 0.2272727), wk = 0.0039062 k( 239) = ( 0.5000000 0.5000000 0.2424242), wk = 0.0039062 k( 240) = ( 0.5000000 0.5000000 0.2575758), wk = 0.0039062 k( 241) = ( 0.5000000 0.5000000 0.2727273), wk = 0.0039062 k( 242) = ( 0.5000000 0.5000000 0.2878788), wk = 0.0039062 k( 243) = ( 0.5000000 0.5000000 0.3030303), wk = 0.0039062 k( 244) = ( 0.5000000 0.5000000 0.3181818), wk = 0.0039062 k( 245) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0039062 k( 246) = ( 0.5000000 0.5000000 0.3484849), wk = 0.0039062 k( 247) = ( 0.5000000 0.5000000 0.3636364), wk = 0.0039062 k( 248) = ( 0.5000000 0.5000000 0.3787879), wk = 0.0039062 k( 249) = ( 0.5000000 0.5000000 0.3939394), wk = 0.0039062 k( 250) = ( 0.5000000 0.5000000 0.4090909), wk = 0.0039062 k( 251) = ( 0.5000000 0.5000000 0.4242424), wk = 0.0039062 k( 252) = ( 0.5000000 0.5000000 0.4393939), wk = 0.0039062 k( 253) = ( 0.5000000 0.5000000 0.4545455), wk = 0.0039062 k( 254) = ( 0.5000000 0.5000000 0.4696970), wk = 0.0039062 k( 255) = ( 0.5000000 0.5000000 0.4848485), wk = 0.0039062 k( 256) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0039062 Dense grid: 70655 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 35513 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 250, 52) NL pseudopotentials 0.21 Mb ( 125, 110) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1962) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.79 Mb ( 250, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.17 Mb ( 110, 2, 52) Check: negative/imaginary core charge= -0.000002 0.000000 The potential is recalculated from file : ./RbPbF3.save/charge-density.dat Starting wfc are 58 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 3.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.7 secs Computing kpt #: 3 total cpu time spent up to now is 4.2 secs Computing kpt #: 4 total cpu time spent up to now is 4.7 secs Computing kpt #: 5 total cpu time spent up to now is 5.2 secs Computing kpt #: 6 total cpu time spent up to now is 5.7 secs Computing kpt #: 7 total cpu time spent up to now is 6.2 secs Computing kpt #: 8 total cpu time spent up to now is 6.7 secs Computing kpt #: 9 total cpu time spent up to now is 7.2 secs Computing kpt #: 10 total cpu time spent up to now is 7.7 secs Computing kpt #: 11 total cpu time spent up to now is 8.2 secs Computing kpt #: 12 total cpu time spent up to now is 8.7 secs Computing kpt #: 13 total cpu time spent up to now is 9.3 secs Computing kpt #: 14 total cpu time spent up to now is 9.8 secs Computing kpt #: 15 total cpu time spent up to now is 10.3 secs Computing kpt #: 16 total cpu time spent up to now is 10.8 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 15.0 secs Computing kpt #: 25 total cpu time spent up to now is 15.5 secs Computing kpt #: 26 total cpu time spent up to now is 16.0 secs Computing kpt #: 27 total cpu time spent up to now is 16.5 secs Computing kpt #: 28 total cpu time spent up to now is 17.0 secs Computing kpt #: 29 total cpu time spent up to now is 17.6 secs Computing kpt #: 30 total cpu time spent up to now is 18.1 secs Computing kpt #: 31 total cpu time spent up to now is 18.6 secs Computing kpt #: 32 total cpu time spent up to now is 19.1 secs Computing kpt #: 33 total cpu time spent up to now is 19.6 secs Computing kpt #: 34 total cpu time spent up to now is 20.1 secs Computing kpt #: 35 total cpu time spent up to now is 20.6 secs Computing kpt #: 36 total cpu time spent up to now is 21.1 secs Computing kpt #: 37 total cpu time spent up to now is 21.7 secs Computing kpt #: 38 total cpu time spent up to now is 22.2 secs Computing kpt #: 39 total cpu time spent up to now is 22.7 secs Computing kpt #: 40 total cpu time spent up to now is 23.2 secs Computing kpt #: 41 total cpu time spent up to now is 23.7 secs Computing kpt #: 42 total cpu time spent up to now is 24.2 secs Computing kpt #: 43 total cpu time spent up to now is 24.7 secs Computing kpt #: 44 total cpu time spent up to now is 25.2 secs Computing kpt #: 45 total cpu time spent up to now is 25.7 secs Computing kpt #: 46 total cpu time spent up to now is 26.2 secs Computing kpt #: 47 total cpu time spent up to now is 26.7 secs Computing kpt #: 48 total cpu time spent up to now is 27.2 secs Computing kpt #: 49 total cpu time spent up to now is 27.6 secs Computing kpt #: 50 total cpu time spent up to now is 28.1 secs Computing kpt #: 51 total cpu time spent up to now is 28.5 secs Computing kpt #: 52 total cpu time spent up to now is 29.0 secs Computing kpt #: 53 total cpu time spent up to now is 29.4 secs Computing kpt #: 54 total cpu time spent up to now is 29.9 secs Computing kpt #: 55 total cpu time spent up to now is 30.3 secs Computing kpt #: 56 total cpu time spent up to now is 30.7 secs Computing kpt #: 57 total cpu time spent up to now is 31.2 secs Computing kpt #: 58 total cpu time spent up to now is 31.6 secs Computing kpt #: 59 total cpu time spent up to now is 32.0 secs Computing kpt #: 60 total cpu time spent up to now is 32.4 secs Computing kpt #: 61 total cpu time spent up to now is 32.8 secs Computing kpt #: 62 total cpu time spent up to now is 33.2 secs Computing kpt #: 63 total cpu time spent up to now is 33.7 secs Computing kpt #: 64 total cpu time spent up to now is 34.1 secs Computing kpt #: 65 total cpu time spent up to now is 34.5 secs Computing kpt #: 66 total cpu time spent up to now is 34.9 secs Computing kpt #: 67 total cpu time spent up to now is 35.2 secs Computing kpt #: 68 total cpu time spent up to now is 35.6 secs Computing kpt #: 69 total cpu time spent up to now is 36.0 secs Computing kpt #: 70 total cpu time spent up to now is 36.4 secs Computing kpt #: 71 total cpu time spent up to now is 36.8 secs Computing kpt #: 72 total cpu time spent up to now is 37.2 secs Computing kpt #: 73 total cpu time spent up to now is 37.6 secs Computing kpt #: 74 total cpu time spent up to now is 38.0 secs Computing kpt #: 75 total cpu time spent up to now is 38.4 secs Computing kpt #: 76 total cpu time spent up to now is 38.8 secs Computing kpt #: 77 total cpu time spent up to now is 39.2 secs Computing kpt #: 78 total cpu time spent up to now is 39.7 secs Computing kpt #: 79 total cpu time spent up to now is 40.1 secs Computing kpt #: 80 total cpu time spent up to now is 40.5 secs Computing kpt #: 81 total cpu time spent up to now is 40.9 secs Computing kpt #: 82 total cpu time spent up to now is 41.4 secs Computing kpt #: 83 total cpu time spent up to now is 41.8 secs Computing kpt #: 84 total cpu time spent up to now is 42.3 secs Computing kpt #: 85 total cpu time spent up to now is 42.7 secs Computing kpt #: 86 total cpu time spent up to now is 43.2 secs Computing kpt #: 87 total cpu time spent up to now is 43.7 secs Computing kpt #: 88 total cpu time spent up to now is 44.1 secs Computing kpt #: 89 total cpu time spent up to now is 44.6 secs Computing kpt #: 90 total cpu time spent up to now is 45.2 secs Computing kpt #: 91 total cpu time spent up to now is 45.7 secs Computing kpt #: 92 total cpu time spent up to now is 46.2 secs Computing kpt #: 93 total cpu time spent up to now is 46.7 secs Computing kpt #: 94 total cpu time spent up to now is 47.3 secs Computing kpt #: 95 total cpu time spent up to now is 47.8 secs Computing kpt #: 96 total cpu time spent up to now is 48.3 secs Computing kpt #: 97 total cpu time spent up to now is 48.8 secs Computing kpt #: 98 total cpu time spent up to now is 49.3 secs Computing kpt #: 99 total cpu time spent up to now is 49.8 secs Computing kpt #: 100 total cpu time spent up to now is 50.3 secs Computing kpt #: 101 total cpu time spent up to now is 50.7 secs Computing kpt #: 102 total cpu time spent up to now is 51.2 secs Computing kpt #: 103 total cpu time spent up to now is 51.6 secs Computing kpt #: 104 total cpu time spent up to now is 52.1 secs Computing kpt #: 105 total cpu time spent up to now is 52.6 secs Computing kpt #: 106 total cpu time spent up to now is 53.0 secs Computing kpt #: 107 total cpu time spent up to now is 53.5 secs Computing kpt #: 108 total cpu time spent up to now is 53.9 secs Computing kpt #: 109 total cpu time spent up to now is 54.4 secs Computing kpt #: 110 total cpu time spent up to now is 54.8 secs Computing kpt #: 111 total cpu time spent up to now is 55.3 secs Computing kpt #: 112 total cpu time spent up to now is 55.7 secs Computing kpt #: 113 total cpu time spent up to now is 56.1 secs Computing kpt #: 114 total cpu time spent up to now is 56.6 secs Computing kpt #: 115 total cpu time spent up to now is 57.1 secs Computing kpt #: 116 total cpu time spent up to now is 57.6 secs Computing kpt #: 117 total cpu time spent up to now is 58.0 secs Computing kpt #: 118 total cpu time spent up to now is 58.5 secs Computing kpt #: 119 total cpu time spent up to now is 58.9 secs Computing kpt #: 120 total cpu time spent up to now is 59.4 secs Computing kpt #: 121 total cpu time spent up to now is 59.8 secs Computing kpt #: 122 total cpu time spent up to now is 60.2 secs Computing kpt #: 123 total cpu time spent up to now is 60.7 secs Computing kpt #: 124 total cpu time spent up to now is 61.1 secs Computing kpt #: 125 total cpu time spent up to now is 61.5 secs Computing kpt #: 126 total cpu time spent up to now is 62.0 secs Computing kpt #: 127 total cpu time spent up to now is 62.4 secs Computing kpt #: 128 total cpu time spent up to now is 62.8 secs Computing kpt #: 129 total cpu time spent up to now is 63.3 secs Computing kpt #: 130 total cpu time spent up to now is 63.7 secs Computing kpt #: 131 total cpu time spent up to now is 64.2 secs Computing kpt #: 132 total cpu time spent up to now is 64.6 secs Computing kpt #: 133 total cpu time spent up to now is 65.1 secs Computing kpt #: 134 total cpu time spent up to now is 65.5 secs Computing kpt #: 135 total cpu time spent up to now is 65.9 secs Computing kpt #: 136 total cpu time spent up to now is 66.4 secs Computing kpt #: 137 total cpu time spent up to now is 66.8 secs Computing kpt #: 138 total cpu time spent up to now is 67.3 secs Computing kpt #: 139 total cpu time spent up to now is 67.7 secs Computing kpt #: 140 total cpu time spent up to now is 68.2 secs Computing kpt #: 141 total cpu time spent up to now is 68.6 secs Computing kpt #: 142 total cpu time spent up to now is 69.1 secs Computing kpt #: 143 total cpu time spent up to now is 69.5 secs Computing kpt #: 144 total cpu time spent up to now is 70.0 secs Computing kpt #: 145 total cpu time spent up to now is 70.5 secs Computing kpt #: 146 total cpu time spent up to now is 71.0 secs Computing kpt #: 147 total cpu time spent up to now is 71.5 secs Computing kpt #: 148 total cpu time spent up to now is 72.1 secs Computing kpt #: 149 total cpu time spent up to now is 72.6 secs Computing kpt #: 150 total cpu time spent up to now is 73.1 secs Computing kpt #: 151 total cpu time spent up to now is 73.6 secs Computing kpt #: 152 total cpu time spent up to now is 74.1 secs Computing kpt #: 153 total cpu time spent up to now is 74.6 secs Computing kpt #: 154 total cpu time spent up to now is 75.1 secs Computing kpt #: 155 total cpu time spent up to now is 75.6 secs Computing kpt #: 156 total cpu time spent up to now is 76.1 secs Computing kpt #: 157 total cpu time spent up to now is 76.6 secs Computing kpt #: 158 total cpu time spent up to now is 77.0 secs Computing kpt #: 159 total cpu time spent up to now is 77.5 secs Computing kpt #: 160 total cpu time spent up to now is 77.9 secs Computing kpt #: 161 total cpu time spent up to now is 78.3 secs Computing kpt #: 162 total cpu time spent up to now is 78.7 secs Computing kpt #: 163 total cpu time spent up to now is 79.2 secs Computing kpt #: 164 total cpu time spent up to now is 79.6 secs Computing kpt #: 165 total cpu time spent up to now is 80.0 secs Computing kpt #: 166 total cpu time spent up to now is 80.4 secs Computing kpt #: 167 total cpu time spent up to now is 80.8 secs Computing kpt #: 168 total cpu time spent up to now is 81.2 secs Computing kpt #: 169 total cpu time spent up to now is 81.6 secs Computing kpt #: 170 total cpu time spent up to now is 82.0 secs Computing kpt #: 171 total cpu time spent up to now is 82.5 secs Computing kpt #: 172 total cpu time spent up to now is 82.9 secs Computing kpt #: 173 total cpu time spent up to now is 83.3 secs Computing kpt #: 174 total cpu time spent up to now is 83.7 secs Computing kpt #: 175 total cpu time spent up to now is 84.1 secs Computing kpt #: 176 total cpu time spent up to now is 84.5 secs Computing kpt #: 177 total cpu time spent up to now is 84.9 secs Computing kpt #: 178 total cpu time spent up to now is 85.3 secs Computing kpt #: 179 total cpu time spent up to now is 85.7 secs Computing kpt #: 180 total cpu time spent up to now is 86.1 secs Computing kpt #: 181 total cpu time spent up to now is 86.5 secs Computing kpt #: 182 total cpu time spent up to now is 86.9 secs Computing kpt #: 183 total cpu time spent up to now is 87.3 secs Computing kpt #: 184 total cpu time spent up to now is 87.8 secs Computing kpt #: 185 total cpu time spent up to now is 88.2 secs Computing kpt #: 186 total cpu time spent up to now is 88.6 secs Computing kpt #: 187 total cpu time spent up to now is 89.0 secs Computing kpt #: 188 total cpu time spent up to now is 89.4 secs Computing kpt #: 189 total cpu time spent up to now is 89.8 secs Computing kpt #: 190 total cpu time spent up to now is 90.2 secs Computing kpt #: 191 total cpu time spent up to now is 90.7 secs Computing kpt #: 192 total cpu time spent up to now is 91.1 secs Computing kpt #: 193 total cpu time spent up to now is 91.5 secs Computing kpt #: 194 total cpu time spent up to now is 91.9 secs Computing kpt #: 195 total cpu time spent up to now is 92.4 secs Computing kpt #: 196 total cpu time spent up to now is 92.8 secs Computing kpt #: 197 total cpu time spent up to now is 93.3 secs Computing kpt #: 198 total cpu time spent up to now is 93.7 secs Computing kpt #: 199 total cpu time spent up to now is 94.1 secs Computing kpt #: 200 total cpu time spent up to now is 94.6 secs Computing kpt #: 201 total cpu time spent up to now is 95.1 secs Computing kpt #: 202 total cpu time spent up to now is 95.6 secs Computing kpt #: 203 total cpu time spent up to now is 96.3 secs Computing kpt #: 204 total cpu time spent up to now is 96.9 secs Computing kpt #: 205 total cpu time spent up to now is 97.5 secs Computing kpt #: 206 total cpu time spent up to now is 98.1 secs Computing kpt #: 207 total cpu time spent up to now is 98.7 secs Computing kpt #: 208 total cpu time spent up to now is 99.2 secs Computing kpt #: 209 total cpu time spent up to now is 99.7 secs Computing kpt #: 210 total cpu time spent up to now is 100.2 secs Computing kpt #: 211 total cpu time spent up to now is 100.8 secs Computing kpt #: 212 total cpu time spent up to now is 101.3 secs Computing kpt #: 213 total cpu time spent up to now is 101.8 secs Computing kpt #: 214 total cpu time spent up to now is 102.2 secs Computing kpt #: 215 total cpu time spent up to now is 102.7 secs Computing kpt #: 216 total cpu time spent up to now is 103.2 secs Computing kpt #: 217 total cpu time spent up to now is 103.7 secs Computing kpt #: 218 total cpu time spent up to now is 104.2 secs Computing kpt #: 219 total cpu time spent up to now is 104.7 secs Computing kpt #: 220 total cpu time spent up to now is 105.2 secs Computing kpt #: 221 total cpu time spent up to now is 105.7 secs Computing kpt #: 222 total cpu time spent up to now is 106.3 secs Computing kpt #: 223 total cpu time spent up to now is 106.7 secs Computing kpt #: 224 total cpu time spent up to now is 107.1 secs Computing kpt #: 225 total cpu time spent up to now is 107.5 secs Computing kpt #: 226 total cpu time spent up to now is 108.0 secs Computing kpt #: 227 total cpu time spent up to now is 108.5 secs Computing kpt #: 228 total cpu time spent up to now is 108.9 secs Computing kpt #: 229 total cpu time spent up to now is 109.3 secs Computing kpt #: 230 total cpu time spent up to now is 109.7 secs Computing kpt #: 231 total cpu time spent up to now is 110.1 secs Computing kpt #: 232 total cpu time spent up to now is 110.5 secs Computing kpt #: 233 total cpu time spent up to now is 110.9 secs Computing kpt #: 234 total cpu time spent up to now is 111.3 secs Computing kpt #: 235 total cpu time spent up to now is 111.7 secs Computing kpt #: 236 total cpu time spent up to now is 112.1 secs Computing kpt #: 237 total cpu time spent up to now is 112.5 secs Computing kpt #: 238 total cpu time spent up to now is 112.9 secs Computing kpt #: 239 total cpu time spent up to now is 113.3 secs Computing kpt #: 240 total cpu time spent up to now is 113.7 secs Computing kpt #: 241 total cpu time spent up to now is 114.1 secs Computing kpt #: 242 total cpu time spent up to now is 114.6 secs Computing kpt #: 243 total cpu time spent up to now is 115.1 secs Computing kpt #: 244 total cpu time spent up to now is 115.7 secs Computing kpt #: 245 total cpu time spent up to now is 116.1 secs Computing kpt #: 246 total cpu time spent up to now is 116.5 secs Computing kpt #: 247 total cpu time spent up to now is 116.9 secs Computing kpt #: 248 total cpu time spent up to now is 117.3 secs Computing kpt #: 249 total cpu time spent up to now is 117.7 secs Computing kpt #: 250 total cpu time spent up to now is 118.1 secs Computing kpt #: 251 total cpu time spent up to now is 118.5 secs Computing kpt #: 252 total cpu time spent up to now is 118.9 secs Computing kpt #: 253 total cpu time spent up to now is 119.3 secs Computing kpt #: 254 total cpu time spent up to now is 119.7 secs Computing kpt #: 255 total cpu time spent up to now is 120.1 secs Computing kpt #: 256 total cpu time spent up to now is 120.5 secs ethr = 2.27E-08, avg # of iterations = 19.8 total cpu time spent up to now is 120.5 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -21.7550 -21.7550 -17.6289 -17.6289 -17.4909 -17.4909 -17.4909 -17.4909 -12.2472 -12.2472 -12.2472 -12.2472 -9.7919 -9.7919 -9.6256 -9.6256 -9.6256 -9.6256 -6.4124 -6.4124 -5.5344 -5.5344 -5.5344 -5.5344 -0.7504 -0.7504 -0.6581 -0.6581 -0.3065 -0.3065 -0.3065 -0.3065 1.2615 1.2615 1.2733 1.2733 1.2733 1.2733 1.3021 1.3021 1.3279 1.3279 1.3279 1.3279 8.7923 8.7923 10.1505 10.1505 10.4113 10.4113 10.4113 10.4113 k = 0.0000 0.0152-0.0000 ( 4397 PWs) bands (ev): -21.7550 -21.7550 -17.6288 -17.6288 -17.4909 -17.4909 -17.4908 -17.4908 -12.2474 -12.2474 -12.2472 -12.2472 -9.7919 -9.7919 -9.6260 -9.6260 -9.6256 -9.6256 -6.4124 -6.4124 -5.5344 -5.5344 -5.5343 -5.5343 -0.7864 -0.7864 -0.6356 -0.6356 -0.3063 -0.3063 -0.2912 -0.2912 1.2617 1.2617 1.2731 1.2731 1.2732 1.2732 1.3020 1.3020 1.3278 1.3278 1.3285 1.3285 8.7932 8.7932 10.1462 10.1462 10.4125 10.4125 10.4149 10.4149 k = 0.0000 0.0303-0.0000 ( 4405 PWs) bands (ev): -21.7550 -21.7550 -17.6284 -17.6284 -17.4909 -17.4909 -17.4906 -17.4906 -12.2480 -12.2480 -12.2472 -12.2472 -9.7920 -9.7920 -9.6274 -9.6274 -9.6256 -9.6256 -6.4124 -6.4124 -5.5346 -5.5346 -5.5342 -5.5342 -0.8546 -0.8546 -0.6056 -0.6056 -0.3059 -0.3059 -0.2480 -0.2480 1.2625 1.2625 1.2727 1.2727 1.2729 1.2729 1.3016 1.3016 1.3276 1.3276 1.3304 1.3304 8.7956 8.7956 10.1339 10.1339 10.4163 10.4163 10.4253 10.4253 k = 0.0000 0.0455-0.0000 ( 4405 PWs) bands (ev): -21.7550 -21.7550 -17.6278 -17.6278 -17.4909 -17.4909 -17.4903 -17.4903 -12.2490 -12.2490 -12.2472 -12.2472 -9.7921 -9.7921 -9.6296 -9.6296 -9.6256 -9.6256 -6.4124 -6.4124 -5.5348 -5.5348 -5.5339 -5.5339 -0.9317 -0.9317 -0.5847 -0.5847 -0.3052 -0.3052 -0.1838 -0.1838 1.2636 1.2636 1.2719 1.2719 1.2724 1.2724 1.3010 1.3010 1.3271 1.3271 1.3338 1.3338 8.7993 8.7993 10.1157 10.1157 10.4226 10.4226 10.4405 10.4405 k = 0.0000 0.0606-0.0000 ( 4417 PWs) bands (ev): -21.7549 -21.7549 -17.6270 -17.6270 -17.4909 -17.4909 -17.4898 -17.4898 -12.2505 -12.2505 -12.2473 -12.2473 -9.7923 -9.7923 -9.6326 -9.6326 -9.6256 -9.6256 -6.4124 -6.4124 -5.5352 -5.5352 -5.5335 -5.5335 -1.0118 -1.0118 -0.5712 -0.5712 -0.3042 -0.3042 -0.1064 -0.1064 1.2649 1.2649 1.2708 1.2708 1.2718 1.2718 1.3001 1.3001 1.3265 1.3265 1.3393 1.3393 8.8040 8.8040 10.0937 10.0937 10.4314 10.4314 10.4587 10.4587 k = 0.0000 0.0758-0.0000 ( 4425 PWs) bands (ev): -21.7548 -21.7548 -17.6259 -17.6259 -17.4909 -17.4909 -17.4892 -17.4892 -12.2523 -12.2523 -12.2473 -12.2473 -9.7924 -9.7924 -9.6365 -9.6365 -9.6257 -9.6257 -6.4124 -6.4124 -5.5356 -5.5356 -5.5331 -5.5331 -1.0925 -1.0925 -0.5622 -0.5622 -0.3029 -0.3029 -0.0217 -0.0217 1.2662 1.2662 1.2695 1.2695 1.2711 1.2711 1.2990 1.2990 1.3258 1.3258 1.3473 1.3473 8.8092 8.8092 10.0699 10.0699 10.4426 10.4426 10.4785 10.4785 k = 0.0000 0.0909-0.0000 ( 4429 PWs) bands (ev): -21.7547 -21.7547 -17.6246 -17.6246 -17.4908 -17.4908 -17.4884 -17.4884 -12.2545 -12.2545 -12.2473 -12.2473 -9.7927 -9.7927 -9.6411 -9.6411 -9.6257 -9.6257 -6.4124 -6.4124 -5.5362 -5.5362 -5.5325 -5.5325 -1.1725 -1.1725 -0.5556 -0.5556 -0.3013 -0.3013 0.0662 0.0662 1.2669 1.2669 1.2678 1.2678 1.2708 1.2708 1.2977 1.2977 1.3249 1.3249 1.3588 1.3588 8.8140 8.8140 10.0458 10.0458 10.4562 10.4562 10.4988 10.4988 k = 0.0000 0.1061-0.0000 ( 4429 PWs) bands (ev): -21.7546 -21.7546 -17.6231 -17.6231 -17.4908 -17.4908 -17.4875 -17.4875 -12.2570 -12.2570 -12.2474 -12.2474 -9.7929 -9.7929 -9.6465 -9.6465 -9.6258 -9.6258 -6.4124 -6.4124 -5.5368 -5.5368 -5.5319 -5.5319 -1.2509 -1.2509 -0.5503 -0.5503 -0.2995 -0.2995 0.1547 0.1547 1.2659 1.2659 1.2666 1.2666 1.2709 1.2709 1.2962 1.2962 1.3238 1.3238 1.3746 1.3746 8.8176 8.8176 10.0228 10.0228 10.4719 10.4719 10.5191 10.5191 k = 0.0000 0.1212-0.0000 ( 4429 PWs) bands (ev): -21.7544 -21.7544 -17.6214 -17.6214 -17.4908 -17.4908 -17.4865 -17.4865 -12.2599 -12.2599 -12.2474 -12.2474 -9.7932 -9.7932 -9.6526 -9.6526 -9.6258 -9.6258 -6.4125 -6.4125 -5.5375 -5.5375 -5.5312 -5.5312 -1.3274 -1.3274 -0.5458 -0.5458 -0.2975 -0.2975 0.2413 0.2413 1.2637 1.2637 1.2655 1.2655 1.2713 1.2713 1.2946 1.2946 1.3226 1.3226 1.3959 1.3959 8.8191 8.8191 10.0021 10.0021 10.4899 10.4899 10.5390 10.5390 k = 0.0000 0.1364-0.0000 ( 4441 PWs) bands (ev): -21.7543 -21.7543 -17.6196 -17.6196 -17.4907 -17.4907 -17.4853 -17.4853 -12.2631 -12.2631 -12.2475 -12.2475 -9.7935 -9.7935 -9.6593 -9.6593 -9.6259 -9.6259 -6.4125 -6.4125 -5.5383 -5.5383 -5.5303 -5.5303 -1.4015 -1.4015 -0.5416 -0.5416 -0.2952 -0.2952 0.3244 0.3244 1.2612 1.2612 1.2641 1.2641 1.2714 1.2714 1.2928 1.2928 1.3213 1.3213 1.4237 1.4237 8.8172 8.8172 9.9849 9.9849 10.5098 10.5098 10.5586 10.5586 k = 0.0000 0.1515-0.0000 ( 4437 PWs) bands (ev): -21.7541 -21.7541 -17.6177 -17.6177 -17.4907 -17.4907 -17.4840 -17.4840 -12.2665 -12.2665 -12.2475 -12.2475 -9.7938 -9.7938 -9.6665 -9.6665 -9.6259 -9.6259 -6.4125 -6.4125 -5.5391 -5.5391 -5.5295 -5.5295 -1.4731 -1.4731 -0.5377 -0.5377 -0.2928 -0.2928 0.4020 0.4020 1.2586 1.2586 1.2624 1.2624 1.2713 1.2713 1.2910 1.2910 1.3198 1.3198 1.4592 1.4592 8.8110 8.8110 9.9720 9.9720 10.5316 10.5316 10.5778 10.5778 k = 0.0000 0.1667-0.0000 ( 4437 PWs) bands (ev): -21.7539 -21.7539 -17.6157 -17.6157 -17.4907 -17.4907 -17.4824 -17.4824 -12.2702 -12.2702 -12.2476 -12.2476 -9.7942 -9.7942 -9.6742 -9.6742 -9.6260 -9.6260 -6.4125 -6.4125 -5.5400 -5.5400 -5.5285 -5.5285 -1.5419 -1.5419 -0.5338 -0.5338 -0.2902 -0.2902 0.4728 0.4728 1.2556 1.2556 1.2605 1.2605 1.2708 1.2708 1.2891 1.2891 1.3182 1.3182 1.5032 1.5032 8.7993 8.7993 9.9643 9.9643 10.5551 10.5551 10.5972 10.5972 k = 0.0000 0.1818-0.0000 ( 4437 PWs) bands (ev): -21.7537 -21.7537 -17.6137 -17.6137 -17.4906 -17.4906 -17.4808 -17.4808 -12.2742 -12.2742 -12.2477 -12.2477 -9.7945 -9.7945 -9.6824 -9.6824 -9.6260 -9.6260 -6.4126 -6.4126 -5.5409 -5.5409 -5.5275 -5.5275 -1.6078 -1.6078 -0.5299 -0.5299 -0.2874 -0.2874 0.5355 0.5355 1.2526 1.2526 1.2586 1.2586 1.2699 1.2699 1.2871 1.2871 1.3164 1.3164 1.5565 1.5565 8.7815 8.7815 9.9620 9.9620 10.5802 10.5802 10.6172 10.6172 k = 0.0000 0.1970-0.0000 ( 4428 PWs) bands (ev): -21.7535 -21.7535 -17.6116 -17.6116 -17.4906 -17.4906 -17.4790 -17.4790 -12.2784 -12.2784 -12.2477 -12.2477 -9.7949 -9.7949 -9.6908 -9.6908 -9.6261 -9.6261 -6.4126 -6.4126 -5.5419 -5.5419 -5.5265 -5.5265 -1.6708 -1.6708 -0.5260 -0.5260 -0.2846 -0.2846 0.5896 0.5896 1.2493 1.2493 1.2565 1.2565 1.2688 1.2688 1.2851 1.2851 1.3146 1.3146 1.6192 1.6192 8.7569 8.7569 9.9652 9.9652 10.6067 10.6067 10.6387 10.6387 k = 0.0000 0.2121-0.0000 ( 4428 PWs) bands (ev): -21.7533 -21.7533 -17.6096 -17.6096 -17.4905 -17.4905 -17.4770 -17.4770 -12.2827 -12.2827 -12.2478 -12.2478 -9.7953 -9.7953 -9.6996 -9.6996 -9.6262 -9.6262 -6.4126 -6.4126 -5.5429 -5.5429 -5.5254 -5.5254 -1.7307 -1.7307 -0.5222 -0.5222 -0.2816 -0.2816 0.6349 0.6349 1.2459 1.2459 1.2544 1.2544 1.2675 1.2675 1.2831 1.2831 1.3127 1.3127 1.6910 1.6910 8.7255 8.7255 9.9732 9.9732 10.6342 10.6342 10.6625 10.6625 k = 0.0000 0.2273-0.0000 ( 4416 PWs) bands (ev): -21.7531 -21.7531 -17.6075 -17.6075 -17.4904 -17.4904 -17.4749 -17.4749 -12.2872 -12.2872 -12.2478 -12.2478 -9.7957 -9.7957 -9.7085 -9.7085 -9.6262 -9.6262 -6.4127 -6.4127 -5.5439 -5.5439 -5.5243 -5.5243 -1.7876 -1.7876 -0.5183 -0.5183 -0.2785 -0.2785 0.6720 0.6720 1.2424 1.2424 1.2523 1.2523 1.2660 1.2660 1.2812 1.2812 1.3107 1.3107 1.7709 1.7709 8.6875 8.6875 9.9851 9.9851 10.6628 10.6628 10.6898 10.6898 k = 0.0000 0.2424-0.0000 ( 4424 PWs) bands (ev): -21.7529 -21.7529 -17.6055 -17.6055 -17.4904 -17.4904 -17.4728 -17.4728 -12.2917 -12.2917 -12.2479 -12.2479 -9.7961 -9.7961 -9.7175 -9.7175 -9.6263 -9.6263 -6.4127 -6.4127 -5.5449 -5.5449 -5.5232 -5.5232 -1.8413 -1.8413 -0.5144 -0.5144 -0.2754 -0.2754 0.7017 0.7017 1.2388 1.2388 1.2502 1.2502 1.2643 1.2643 1.2793 1.2793 1.3086 1.3086 1.8574 1.8574 8.6434 8.6434 9.9996 9.9996 10.6920 10.6920 10.7218 10.7218 k = 0.0000 0.2576-0.0000 ( 4424 PWs) bands (ev): -21.7527 -21.7527 -17.6036 -17.6036 -17.4904 -17.4904 -17.4705 -17.4705 -12.2963 -12.2963 -12.2480 -12.2480 -9.7966 -9.7966 -9.7265 -9.7265 -9.6263 -9.6263 -6.4128 -6.4128 -5.5459 -5.5459 -5.5221 -5.5221 -1.8919 -1.8919 -0.5105 -0.5105 -0.2723 -0.2723 0.7251 0.7251 1.2352 1.2352 1.2480 1.2480 1.2625 1.2625 1.2775 1.2775 1.3065 1.3065 1.9492 1.9492 8.5940 8.5940 10.0152 10.0152 10.7217 10.7217 10.7597 10.7597 k = 0.0000 0.2727-0.0000 ( 4424 PWs) bands (ev): -21.7525 -21.7525 -17.6017 -17.6017 -17.4903 -17.4903 -17.4681 -17.4681 -12.3009 -12.3009 -12.2480 -12.2480 -9.7970 -9.7970 -9.7355 -9.7355 -9.6264 -9.6264 -6.4129 -6.4129 -5.5469 -5.5469 -5.5210 -5.5210 -1.9393 -1.9393 -0.5067 -0.5067 -0.2692 -0.2692 0.7433 0.7433 1.2316 1.2316 1.2460 1.2460 1.2607 1.2607 1.2757 1.2757 1.3043 1.3043 2.0447 2.0447 8.5400 8.5400 10.0306 10.0306 10.7516 10.7516 10.8044 10.8044 k = 0.0000 0.2879-0.0000 ( 4424 PWs) bands (ev): -21.7523 -21.7523 -17.6000 -17.6000 -17.4903 -17.4903 -17.4657 -17.4657 -12.3055 -12.3055 -12.2481 -12.2481 -9.7974 -9.7974 -9.7443 -9.7443 -9.6265 -9.6265 -6.4129 -6.4129 -5.5479 -5.5479 -5.5199 -5.5199 -1.9837 -1.9837 -0.5030 -0.5030 -0.2662 -0.2662 0.7573 0.7573 1.2280 1.2280 1.2439 1.2439 1.2587 1.2587 1.2741 1.2741 1.3021 1.3021 2.1422 2.1422 8.4825 8.4825 10.0447 10.0447 10.7814 10.7814 10.8565 10.8565 k = 0.0000 0.3030-0.0000 ( 4432 PWs) bands (ev): -21.7521 -21.7521 -17.5983 -17.5983 -17.4902 -17.4902 -17.4632 -17.4632 -12.3100 -12.3100 -12.2482 -12.2482 -9.7978 -9.7978 -9.7529 -9.7529 -9.6266 -9.6266 -6.4130 -6.4130 -5.5489 -5.5489 -5.5188 -5.5188 -2.0248 -2.0248 -0.4993 -0.4993 -0.2632 -0.2632 0.7678 0.7678 1.2245 1.2245 1.2420 1.2420 1.2568 1.2568 1.2726 1.2726 1.2998 1.2998 2.2404 2.2404 8.4225 8.4225 10.0567 10.0567 10.8109 10.8109 10.9164 10.9164 k = 0.0000 0.3182-0.0000 ( 4428 PWs) bands (ev): -21.7519 -21.7519 -17.5968 -17.5968 -17.4902 -17.4902 -17.4608 -17.4608 -12.3144 -12.3144 -12.2482 -12.2482 -9.7982 -9.7982 -9.7611 -9.7611 -9.6266 -9.6266 -6.4130 -6.4130 -5.5498 -5.5498 -5.5178 -5.5178 -2.0629 -2.0629 -0.4958 -0.4958 -0.2603 -0.2603 0.7757 0.7757 1.2211 1.2211 1.2401 1.2401 1.2549 1.2549 1.2713 1.2713 1.2976 1.2976 2.3380 2.3380 8.3610 8.3610 10.0663 10.0663 10.8398 10.8398 10.9837 10.9837 k = 0.0000 0.3333-0.0000 ( 4400 PWs) bands (ev): -21.7517 -21.7517 -17.5954 -17.5954 -17.4901 -17.4901 -17.4584 -17.4584 -12.3186 -12.3186 -12.2483 -12.2483 -9.7985 -9.7985 -9.7690 -9.7690 -9.6266 -9.6266 -6.4131 -6.4131 -5.5507 -5.5507 -5.5168 -5.5168 -2.0978 -2.0978 -0.4925 -0.4925 -0.2576 -0.2576 0.7815 0.7815 1.2178 1.2178 1.2384 1.2384 1.2530 1.2530 1.2701 1.2701 1.2954 1.2954 2.4336 2.4336 8.2989 8.2989 10.0734 10.0734 10.8677 10.8677 11.0580 11.0580 k = 0.0000 0.3485-0.0000 ( 4424 PWs) bands (ev): -21.7515 -21.7515 -17.5942 -17.5942 -17.4901 -17.4901 -17.4560 -17.4560 -12.3226 -12.3226 -12.2484 -12.2484 -9.7989 -9.7989 -9.7765 -9.7765 -9.6267 -9.6267 -6.4132 -6.4132 -5.5515 -5.5515 -5.5158 -5.5158 -2.1296 -2.1296 -0.4893 -0.4893 -0.2550 -0.2550 0.7856 0.7856 1.2147 1.2147 1.2368 1.2368 1.2511 1.2511 1.2690 1.2690 1.2932 1.2932 2.5261 2.5261 8.2374 8.2374 10.0782 10.0782 10.8944 10.8944 11.0981 11.0981 k = 0.0000 0.3636-0.0000 ( 4428 PWs) bands (ev): -21.7513 -21.7513 -17.5930 -17.5930 -17.4900 -17.4900 -17.4538 -17.4538 -12.3264 -12.3264 -12.2484 -12.2484 -9.7992 -9.7992 -9.7834 -9.7834 -9.6268 -9.6268 -6.4132 -6.4132 -5.5523 -5.5523 -5.5149 -5.5149 -2.1583 -2.1583 -0.4864 -0.4864 -0.2525 -0.2525 0.7884 0.7884 1.2118 1.2118 1.2354 1.2354 1.2493 1.2493 1.2682 1.2682 1.2910 1.2910 2.6143 2.6143 8.1774 8.1774 10.0811 10.0811 10.9197 10.9197 11.0781 11.0781 k = 0.0000 0.3788-0.0000 ( 4424 PWs) bands (ev): -21.7512 -21.7512 -17.5920 -17.5920 -17.4900 -17.4900 -17.4517 -17.4517 -12.3299 -12.3299 -12.2485 -12.2485 -9.7995 -9.7995 -9.7898 -9.7898 -9.6268 -9.6268 -6.4133 -6.4133 -5.5530 -5.5530 -5.5141 -5.5141 -2.1840 -2.1840 -0.4837 -0.4837 -0.2503 -0.2503 0.7903 0.7903 1.2091 1.2091 1.2341 1.2341 1.2475 1.2475 1.2675 1.2675 1.2890 1.2890 2.6971 2.6971 8.1200 8.1200 10.0824 10.0824 10.9432 10.9432 11.0602 11.0602 k = 0.0000 0.3939-0.0000 ( 4424 PWs) bands (ev): -21.7510 -21.7510 -17.5911 -17.5911 -17.4900 -17.4900 -17.4497 -17.4497 -12.3330 -12.3330 -12.2485 -12.2485 -9.7998 -9.7998 -9.7955 -9.7955 -9.6269 -9.6269 -6.4133 -6.4133 -5.5536 -5.5536 -5.5134 -5.5134 -2.2065 -2.2065 -0.4812 -0.4812 -0.2483 -0.2483 0.7915 0.7915 1.2067 1.2067 1.2330 1.2330 1.2460 1.2460 1.2670 1.2670 1.2871 1.2871 2.7734 2.7734 8.0662 8.0662 10.0826 10.0826 10.9646 10.9646 11.0443 11.0443 k = 0.0000 0.4091-0.0000 ( 4424 PWs) bands (ev): -21.7509 -21.7509 -17.5904 -17.5904 -17.4899 -17.4899 -17.4480 -17.4480 -12.3358 -12.3358 -12.2485 -12.2485 -9.8006 -9.8006 -9.8000 -9.8000 -9.6269 -9.6269 -6.4134 -6.4134 -5.5542 -5.5542 -5.5127 -5.5127 -2.2261 -2.2261 -0.4790 -0.4790 -0.2465 -0.2465 0.7922 0.7922 1.2045 1.2045 1.2320 1.2320 1.2445 1.2445 1.2666 1.2666 1.2852 1.2852 2.8421 2.8421 8.0171 8.0171 10.0821 10.0821 10.9838 10.9838 11.0304 11.0304 k = 0.0000 0.4242-0.0000 ( 4424 PWs) bands (ev): -21.7508 -21.7508 -17.5897 -17.5897 -17.4899 -17.4899 -17.4464 -17.4464 -12.3383 -12.3383 -12.2486 -12.2486 -9.8050 -9.8050 -9.8002 -9.8002 -9.6269 -9.6269 -6.4134 -6.4134 -5.5546 -5.5546 -5.5122 -5.5122 -2.2426 -2.2426 -0.4772 -0.4772 -0.2449 -0.2449 0.7926 0.7926 1.2027 1.2027 1.2312 1.2312 1.2432 1.2432 1.2664 1.2664 1.2836 1.2836 2.9023 2.9023 7.9735 7.9735 10.0811 10.0811 11.0004 11.0004 11.0187 11.0187 k = 0.0000 0.4394-0.0000 ( 4424 PWs) bands (ev): -21.7507 -21.7507 -17.5892 -17.5892 -17.4899 -17.4899 -17.4452 -17.4452 -12.3403 -12.3403 -12.2486 -12.2486 -9.8086 -9.8086 -9.8004 -9.8004 -9.6270 -9.6270 -6.4135 -6.4135 -5.5550 -5.5550 -5.5117 -5.5117 -2.2561 -2.2561 -0.4756 -0.4756 -0.2436 -0.2436 0.7927 0.7927 1.2011 1.2011 1.2306 1.2306 1.2421 1.2421 1.2662 1.2662 1.2821 1.2821 2.9529 2.9529 7.9365 7.9365 10.0799 10.0799 11.0090 11.0090 11.0144 11.0144 k = 0.0000 0.4545-0.0000 ( 4432 PWs) bands (ev): -21.7506 -21.7506 -17.5888 -17.5888 -17.4899 -17.4899 -17.4441 -17.4441 -12.3419 -12.3419 -12.2486 -12.2486 -9.8115 -9.8115 -9.8006 -9.8006 -9.6270 -9.6270 -6.4135 -6.4135 -5.5554 -5.5554 -5.5113 -5.5113 -2.2665 -2.2665 -0.4744 -0.4744 -0.2426 -0.2426 0.7927 0.7927 1.1999 1.1999 1.2301 1.2301 1.2412 1.2412 1.2662 1.2662 1.2809 1.2809 2.9933 2.9933 7.9067 7.9067 10.0788 10.0788 11.0016 11.0016 11.0253 11.0253 k = 0.0000 0.4697-0.0000 ( 4432 PWs) bands (ev): -21.7506 -21.7506 -17.5885 -17.5885 -17.4899 -17.4899 -17.4434 -17.4434 -12.3431 -12.3431 -12.2486 -12.2486 -9.8135 -9.8135 -9.8007 -9.8007 -9.6270 -9.6270 -6.4135 -6.4135 -5.5556 -5.5556 -5.5111 -5.5111 -2.2740 -2.2740 -0.4735 -0.4735 -0.2419 -0.2419 0.7927 0.7927 1.1990 1.1990 1.2298 1.2298 1.2406 1.2406 1.2663 1.2663 1.2800 1.2800 3.0226 3.0226 7.8849 7.8849 10.0779 10.0779 10.9962 10.9962 11.0333 11.0333 k = 0.0000 0.4848-0.0000 ( 4436 PWs) bands (ev): -21.7505 -21.7505 -17.5883 -17.5883 -17.4899 -17.4899 -17.4429 -17.4429 -12.3438 -12.3438 -12.2486 -12.2486 -9.8148 -9.8148 -9.8007 -9.8007 -9.6270 -9.6270 -6.4135 -6.4135 -5.5557 -5.5557 -5.5109 -5.5109 -2.2785 -2.2785 -0.4730 -0.4730 -0.2415 -0.2415 0.7926 0.7926 1.1985 1.1985 1.2296 1.2296 1.2402 1.2402 1.2663 1.2663 1.2795 1.2795 3.0405 3.0405 7.8717 7.8717 10.0773 10.0773 10.9930 10.9930 11.0381 11.0381 k = 0.0000 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7505 -21.7505 -17.5883 -17.5883 -17.4899 -17.4899 -17.4428 -17.4428 -12.3440 -12.3440 -12.2487 -12.2487 -9.8152 -9.8152 -9.8007 -9.8007 -9.6270 -9.6270 -6.4136 -6.4136 -5.5558 -5.5558 -5.5109 -5.5109 -2.2800 -2.2800 -0.4728 -0.4728 -0.2413 -0.2413 0.7926 0.7926 1.1983 1.1983 1.2295 1.2295 1.2401 1.2401 1.2663 1.2663 1.2793 1.2793 3.0464 3.0464 7.8672 7.8672 10.0771 10.0771 10.9919 10.9919 11.0398 11.0398 k = 0.0000 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7505 -21.7505 -17.5883 -17.5883 -17.4899 -17.4899 -17.4428 -17.4428 -12.3440 -12.3440 -12.2487 -12.2487 -9.8152 -9.8152 -9.8007 -9.8007 -9.6270 -9.6270 -6.4136 -6.4136 -5.5558 -5.5558 -5.5109 -5.5109 -2.2800 -2.2800 -0.4728 -0.4728 -0.2413 -0.2413 0.7926 0.7926 1.1983 1.1983 1.2295 1.2295 1.2401 1.2401 1.2663 1.2663 1.2793 1.2793 3.0464 3.0464 7.8672 7.8672 10.0771 10.0771 10.9919 10.9919 11.0398 11.0398 k = 0.0152 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7505 -21.7505 -17.5881 -17.5881 -17.4898 -17.4898 -17.4428 -17.4428 -12.3441 -12.3441 -12.2488 -12.2488 -9.8153 -9.8153 -9.8008 -9.8008 -9.6273 -9.6273 -6.4136 -6.4136 -5.5558 -5.5558 -5.5109 -5.5109 -2.2841 -2.2841 -0.4697 -0.4697 -0.2385 -0.2385 0.7926 0.7926 1.1954 1.1954 1.2316 1.2316 1.2401 1.2401 1.2662 1.2662 1.2803 1.2803 3.0478 3.0478 7.8679 7.8679 10.0753 10.0753 10.9899 10.9899 11.0412 11.0412 k = 0.0303 0.5000-0.0000 ( 4432 PWs) bands (ev): -21.7505 -21.7505 -17.5877 -17.5877 -17.4897 -17.4897 -17.4428 -17.4428 -12.3442 -12.3442 -12.2493 -12.2493 -9.8155 -9.8155 -9.8008 -9.8008 -9.6283 -9.6283 -6.4137 -6.4137 -5.5560 -5.5560 -5.5112 -5.5112 -2.2964 -2.2964 -0.4608 -0.4608 -0.2297 -0.2297 0.7926 0.7926 1.1887 1.1887 1.2359 1.2359 1.2401 1.2401 1.2660 1.2660 1.2835 1.2835 3.0517 3.0517 7.8700 7.8700 10.0701 10.0701 10.9840 10.9840 11.0454 11.0454 k = 0.0455 0.5000-0.0000 ( 4432 PWs) bands (ev): -21.7505 -21.7505 -17.5869 -17.5869 -17.4894 -17.4894 -17.4428 -17.4428 -12.3445 -12.3445 -12.2500 -12.2500 -9.8159 -9.8159 -9.8009 -9.8009 -9.6300 -9.6300 -6.4140 -6.4140 -5.5562 -5.5562 -5.5115 -5.5115 -2.3162 -2.3162 -0.4475 -0.4475 -0.2143 -0.2143 0.7925 0.7925 1.1803 1.1803 1.2391 1.2391 1.2409 1.2409 1.2657 1.2657 1.2890 1.2890 3.0583 3.0583 7.8735 7.8735 10.0613 10.0613 10.9744 10.9744 11.0523 11.0523 k = 0.0606 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7504 -21.7504 -17.5858 -17.5858 -17.4890 -17.4890 -17.4429 -17.4429 -12.3448 -12.3448 -12.2511 -12.2511 -9.8165 -9.8165 -9.8010 -9.8010 -9.6322 -9.6322 -6.4143 -6.4143 -5.5565 -5.5565 -5.5120 -5.5120 -2.3427 -2.3427 -0.4318 -0.4318 -0.1912 -0.1912 0.7923 0.7923 1.1714 1.1714 1.2393 1.2393 1.2433 1.2433 1.2654 1.2654 1.2968 1.2968 3.0676 3.0676 7.8783 7.8783 10.0487 10.0487 10.9617 10.9617 11.0618 11.0618 k = 0.0758 0.5000-0.0000 ( 4432 PWs) bands (ev): -21.7503 -21.7503 -17.5844 -17.5844 -17.4886 -17.4886 -17.4429 -17.4429 -12.3453 -12.3453 -12.2524 -12.2524 -9.8172 -9.8172 -9.8012 -9.8012 -9.6351 -9.6351 -6.4147 -6.4147 -5.5569 -5.5569 -5.5127 -5.5127 -2.3751 -2.3751 -0.4157 -0.4157 -0.1594 -0.1594 0.7921 0.7921 1.1626 1.1626 1.2391 1.2391 1.2448 1.2448 1.2650 1.2650 1.3064 1.3064 3.0796 3.0796 7.8844 7.8844 10.0322 10.0322 10.9466 10.9466 11.0737 11.0737 k = 0.0909 0.5000-0.0000 ( 4418 PWs) bands (ev): -21.7502 -21.7502 -17.5828 -17.5828 -17.4880 -17.4880 -17.4429 -17.4429 -12.3458 -12.3458 -12.2539 -12.2539 -9.8181 -9.8181 -9.8013 -9.8013 -9.6385 -9.6385 -6.4152 -6.4152 -5.5574 -5.5574 -5.5134 -5.5134 -2.4123 -2.4123 -0.4005 -0.4005 -0.1188 -0.1188 0.7918 0.7918 1.1540 1.1540 1.2386 1.2386 1.2452 1.2452 1.2647 1.2647 1.3174 1.3174 3.0945 3.0945 7.8916 7.8916 10.0115 10.0115 10.9296 10.9296 11.0876 11.0876 k = 0.1061 0.5000-0.0000 ( 4414 PWs) bands (ev): -21.7502 -21.7502 -17.5809 -17.5809 -17.4872 -17.4872 -17.4429 -17.4429 -12.3465 -12.3465 -12.2558 -12.2558 -9.8192 -9.8192 -9.8015 -9.8015 -9.6423 -9.6423 -6.4157 -6.4157 -5.5581 -5.5581 -5.5142 -5.5142 -2.4533 -2.4533 -0.3870 -0.3870 -0.0700 -0.0700 0.7914 0.7914 1.1458 1.1458 1.2380 1.2380 1.2449 1.2449 1.2643 1.2643 1.3293 1.3293 3.1122 3.1122 7.8998 7.8998 9.9865 9.9865 10.9117 10.9117 11.1031 11.1031 k = 0.1212 0.5000-0.0000 ( 4420 PWs) bands (ev): -21.7500 -21.7500 -17.5788 -17.5788 -17.4864 -17.4864 -17.4430 -17.4430 -12.3473 -12.3473 -12.2578 -12.2578 -9.8205 -9.8205 -9.8018 -9.8018 -9.6467 -9.6467 -6.4164 -6.4164 -5.5588 -5.5588 -5.5151 -5.5151 -2.4971 -2.4971 -0.3752 -0.3752 -0.0142 -0.0142 0.7909 0.7909 1.1381 1.1381 1.2372 1.2372 1.2440 1.2440 1.2641 1.2641 1.3417 1.3417 3.1329 3.1329 7.9088 7.9088 9.9569 9.9569 10.8934 10.8934 11.1197 11.1197 k = 0.1364 0.5000-0.0000 ( 4418 PWs) bands (ev): -21.7499 -21.7499 -17.5766 -17.5766 -17.4855 -17.4855 -17.4430 -17.4430 -12.3483 -12.3483 -12.2600 -12.2600 -9.8220 -9.8220 -9.8020 -9.8020 -9.6514 -9.6514 -6.4171 -6.4171 -5.5597 -5.5597 -5.5161 -5.5161 -2.5428 -2.5428 -0.3648 -0.3648 0.0471 0.0471 0.7902 0.7902 1.1309 1.1309 1.2362 1.2362 1.2428 1.2428 1.2639 1.2639 1.3545 1.3545 3.1567 3.1567 7.9185 7.9185 9.9227 9.9227 10.8755 10.8755 11.1367 11.1367 k = 0.1515 0.5000-0.0000 ( 4420 PWs) bands (ev): -21.7498 -21.7498 -17.5741 -17.5741 -17.4844 -17.4844 -17.4431 -17.4431 -12.3493 -12.3493 -12.2624 -12.2624 -9.8238 -9.8238 -9.8023 -9.8023 -9.6564 -9.6564 -6.4179 -6.4179 -5.5607 -5.5607 -5.5170 -5.5170 -2.5898 -2.5898 -0.3554 -0.3554 0.1126 0.1126 0.7893 0.7893 1.1244 1.1244 1.2349 1.2349 1.2413 1.2413 1.2639 1.2639 1.3675 1.3675 3.1836 3.1836 7.9286 7.9286 9.8840 9.8840 10.8584 10.8584 11.1532 11.1532 k = 0.1667 0.5000-0.0000 ( 4422 PWs) bands (ev): -21.7497 -21.7497 -17.5716 -17.5716 -17.4831 -17.4831 -17.4432 -17.4432 -12.3506 -12.3506 -12.2648 -12.2648 -9.8257 -9.8257 -9.8026 -9.8026 -9.6616 -9.6616 -6.4187 -6.4187 -5.5618 -5.5618 -5.5180 -5.5180 -2.6373 -2.6373 -0.3468 -0.3468 0.1807 0.1807 0.7882 0.7882 1.1186 1.1186 1.2333 1.2333 1.2395 1.2395 1.2640 1.2640 1.3806 1.3806 3.2138 3.2138 7.9390 7.9390 9.8409 9.8409 10.8427 10.8427 11.1682 11.1682 k = 0.1818 0.5000-0.0000 ( 4428 PWs) bands (ev): -21.7495 -21.7495 -17.5690 -17.5690 -17.4818 -17.4818 -17.4432 -17.4432 -12.3519 -12.3519 -12.2674 -12.2674 -9.8280 -9.8280 -9.8029 -9.8029 -9.6670 -9.6670 -6.4196 -6.4196 -5.5631 -5.5631 -5.5190 -5.5190 -2.6847 -2.6847 -0.3387 -0.3387 0.2504 0.2504 0.7870 0.7870 1.1134 1.1134 1.2315 1.2315 1.2376 1.2376 1.2642 1.2642 1.3936 1.3936 3.2472 3.2472 7.9492 7.9492 9.7938 9.7938 10.8285 10.8285 11.1804 11.1804 k = 0.1970 0.5000-0.0000 ( 4428 PWs) bands (ev): -21.7494 -21.7494 -17.5664 -17.5664 -17.4802 -17.4802 -17.4433 -17.4433 -12.3535 -12.3535 -12.2700 -12.2700 -9.8304 -9.8304 -9.8032 -9.8032 -9.6725 -9.6725 -6.4205 -6.4205 -5.5644 -5.5644 -5.5199 -5.5199 -2.7317 -2.7317 -0.3309 -0.3309 0.3206 0.3206 0.7855 0.7855 1.1090 1.1090 1.2294 1.2294 1.2356 1.2356 1.2646 1.2646 1.4067 1.4067 3.2840 3.2840 7.9590 7.9590 9.7432 9.7432 10.8161 10.8161 11.1886 11.1886 k = 0.2121 0.5000-0.0000 ( 4428 PWs) bands (ev): -21.7492 -21.7492 -17.5637 -17.5637 -17.4786 -17.4786 -17.4433 -17.4433 -12.3551 -12.3551 -12.2726 -12.2726 -9.8331 -9.8331 -9.8036 -9.8036 -9.6780 -9.6780 -6.4215 -6.4215 -5.5659 -5.5659 -5.5208 -5.5208 -2.7778 -2.7778 -0.3234 -0.3234 0.3905 0.3905 0.7838 0.7838 1.1052 1.1052 1.2272 1.2272 1.2335 1.2335 1.2652 1.2652 1.4195 1.4195 3.3241 3.3241 7.9680 7.9680 9.6896 9.6896 10.8052 10.8052 11.1918 11.1918 k = 0.2273 0.5000-0.0000 ( 4424 PWs) bands (ev): -21.7490 -21.7490 -17.5611 -17.5611 -17.4768 -17.4768 -17.4434 -17.4434 -12.3570 -12.3570 -12.2752 -12.2752 -9.8361 -9.8361 -9.8039 -9.8039 -9.6833 -9.6833 -6.4224 -6.4224 -5.5675 -5.5675 -5.5216 -5.5216 -2.8226 -2.8226 -0.3161 -0.3161 0.4590 0.4590 0.7821 0.7821 1.1020 1.1020 1.2247 1.2247 1.2312 1.2312 1.2660 1.2660 1.4322 1.4322 3.3674 3.3674 7.9758 7.9758 9.6339 9.6339 10.7960 10.7960 11.1893 11.1893 k = 0.2424 0.5000-0.0000 ( 4420 PWs) bands (ev): -21.7489 -21.7489 -17.5585 -17.5585 -17.4748 -17.4748 -17.4434 -17.4434 -12.3590 -12.3590 -12.2777 -12.2777 -9.8393 -9.8393 -9.8043 -9.8043 -9.6886 -9.6886 -6.4235 -6.4235 -5.5691 -5.5691 -5.5223 -5.5223 -2.8660 -2.8660 -0.3089 -0.3089 0.5255 0.5255 0.7803 0.7803 1.0996 1.0996 1.2222 1.2222 1.2289 1.2289 1.2669 1.2669 1.4445 1.4445 3.4140 3.4140 7.9820 7.9820 9.5769 9.5769 10.7880 10.7880 11.1810 11.1810 k = 0.2576 0.5000-0.0000 ( 4416 PWs) bands (ev): -21.7487 -21.7487 -17.5561 -17.5561 -17.4728 -17.4728 -17.4434 -17.4434 -12.3611 -12.3611 -12.2801 -12.2801 -9.8427 -9.8427 -9.8046 -9.8046 -9.6936 -9.6936 -6.4245 -6.4245 -5.5708 -5.5708 -5.5230 -5.5230 -2.9076 -2.9076 -0.3019 -0.3019 0.5893 0.5893 0.7787 0.7787 1.0977 1.0977 1.2195 1.2195 1.2266 1.2266 1.2680 1.2680 1.4566 1.4566 3.4635 3.4635 7.9861 7.9861 9.5195 9.5195 10.7810 10.7810 11.1673 11.1673 k = 0.2727 0.5000-0.0000 ( 4416 PWs) bands (ev): -21.7485 -21.7485 -17.5537 -17.5537 -17.4706 -17.4706 -17.4434 -17.4434 -12.3633 -12.3633 -12.2824 -12.2824 -9.8463 -9.8463 -9.8050 -9.8050 -9.6984 -9.6984 -6.4255 -6.4255 -5.5726 -5.5726 -5.5236 -5.5236 -2.9473 -2.9473 -0.2951 -0.2951 0.6492 0.6492 0.7777 0.7777 1.0964 1.0964 1.2168 1.2168 1.2242 1.2242 1.2692 1.2692 1.4682 1.4682 3.5157 3.5157 7.9876 7.9876 9.4627 9.4627 10.7747 10.7747 11.1491 11.1491 k = 0.2879 0.5000-0.0000 ( 4416 PWs) bands (ev): -21.7484 -21.7484 -17.5515 -17.5515 -17.4684 -17.4684 -17.4435 -17.4435 -12.3657 -12.3657 -12.2845 -12.2845 -9.8501 -9.8501 -9.8053 -9.8053 -9.7028 -9.7028 -6.4265 -6.4265 -5.5744 -5.5744 -5.5241 -5.5241 -2.9849 -2.9849 -0.2884 -0.2884 0.7033 0.7033 0.7791 0.7791 1.0956 1.0956 1.2141 1.2141 1.2219 1.2219 1.2705 1.2705 1.4794 1.4794 3.5703 3.5703 7.9862 7.9862 9.4076 9.4076 10.7685 10.7685 11.1279 11.1279 k = 0.3030 0.5000-0.0000 ( 4416 PWs) bands (ev): -21.7482 -21.7482 -17.5495 -17.5495 -17.4661 -17.4661 -17.4434 -17.4434 -12.3681 -12.3681 -12.2866 -12.2866 -9.8540 -9.8540 -9.8056 -9.8056 -9.7070 -9.7070 -6.4275 -6.4275 -5.5762 -5.5762 -5.5246 -5.5246 -3.0203 -3.0203 -0.2820 -0.2820 0.7427 0.7427 0.7914 0.7914 1.0952 1.0952 1.2115 1.2115 1.2195 1.2195 1.2720 1.2720 1.4900 1.4900 3.6268 3.6268 7.9813 7.9813 9.3550 9.3550 10.7620 10.7620 11.1051 11.1051 k = 0.3182 0.5000-0.0000 ( 4420 PWs) bands (ev): -21.7480 -21.7480 -17.5476 -17.5476 -17.4638 -17.4638 -17.4434 -17.4434 -12.3706 -12.3706 -12.2884 -12.2884 -9.8580 -9.8580 -9.8060 -9.8060 -9.7108 -9.7108 -6.4284 -6.4284 -5.5780 -5.5780 -5.5250 -5.5250 -3.0533 -3.0533 -0.2759 -0.2759 0.7550 0.7550 0.8266 0.8266 1.0953 1.0953 1.2088 1.2088 1.2172 1.2172 1.2737 1.2737 1.5001 1.5001 3.6847 3.6847 7.9728 7.9728 9.3058 9.3058 10.7547 10.7547 11.0821 11.0821 k = 0.3333 0.5000-0.0000 ( 4426 PWs) bands (ev): -21.7479 -21.7479 -17.5459 -17.5459 -17.4616 -17.4616 -17.4433 -17.4433 -12.3731 -12.3731 -12.2901 -12.2901 -9.8620 -9.8620 -9.8063 -9.8063 -9.7142 -9.7142 -6.4293 -6.4293 -5.5797 -5.5797 -5.5254 -5.5254 -3.0840 -3.0840 -0.2700 -0.2700 0.7563 0.7563 0.8686 0.8686 1.0958 1.0958 1.2063 1.2063 1.2150 1.2150 1.2755 1.2755 1.5097 1.5097 3.7432 3.7432 7.9604 7.9604 9.2609 9.2609 10.7461 10.7461 11.0604 11.0604 k = 0.3485 0.5000-0.0000 ( 4422 PWs) bands (ev): -21.7478 -21.7478 -17.5443 -17.5443 -17.4594 -17.4594 -17.4432 -17.4432 -12.3756 -12.3756 -12.2916 -12.2916 -9.8659 -9.8659 -9.8066 -9.8066 -9.7173 -9.7173 -6.4302 -6.4302 -5.5814 -5.5814 -5.5256 -5.5256 -3.1122 -3.1122 -0.2645 -0.2645 0.7552 0.7552 0.9086 0.9086 1.0967 1.0967 1.2039 1.2039 1.2128 1.2128 1.2774 1.2774 1.5185 1.5185 3.8017 3.8017 7.9444 7.9444 9.2208 9.2208 10.7359 10.7359 11.0409 11.0409 k = 0.3636 0.5000-0.0000 ( 4418 PWs) bands (ev): -21.7476 -21.7476 -17.5429 -17.5429 -17.4574 -17.4574 -17.4430 -17.4430 -12.3779 -12.3779 -12.2929 -12.2929 -9.8697 -9.8697 -9.8069 -9.8069 -9.7200 -9.7200 -6.4310 -6.4310 -5.5830 -5.5830 -5.5259 -5.5259 -3.1378 -3.1378 -0.2593 -0.2593 0.7534 0.7534 0.9448 0.9448 1.0979 1.0979 1.2016 1.2016 1.2108 1.2108 1.2795 1.2795 1.5267 1.5267 3.8591 3.8591 7.9250 7.9250 9.1859 9.1859 10.7239 10.7239 11.0245 11.0245 k = 0.3788 0.5000-0.0000 ( 4422 PWs) bands (ev): -21.7475 -21.7475 -17.5417 -17.5417 -17.4556 -17.4556 -17.4427 -17.4427 -12.3802 -12.3802 -12.2941 -12.2941 -9.8733 -9.8733 -9.8072 -9.8072 -9.7224 -9.7224 -6.4318 -6.4318 -5.5845 -5.5845 -5.5261 -5.5261 -3.1608 -3.1608 -0.2546 -0.2546 0.7515 0.7515 0.9765 0.9765 1.0996 1.0996 1.1996 1.1996 1.2090 1.2090 1.2817 1.2817 1.5341 1.5341 3.9147 3.9147 7.9030 7.9030 9.1562 9.1562 10.7105 10.7105 11.0114 11.0114 k = 0.3939 0.5000-0.0000 ( 4428 PWs) bands (ev): -21.7474 -21.7474 -17.5407 -17.5407 -17.4540 -17.4540 -17.4424 -17.4424 -12.3823 -12.3823 -12.2951 -12.2951 -9.8766 -9.8766 -9.8074 -9.8074 -9.7245 -9.7245 -6.4325 -6.4325 -5.5858 -5.5858 -5.5263 -5.5263 -3.1812 -3.1812 -0.2503 -0.2503 0.7495 0.7495 1.0036 1.0036 1.1017 1.1017 1.1976 1.1976 1.2072 1.2072 1.2840 1.2840 1.5408 1.5408 3.9672 3.9672 7.8793 7.8793 9.1316 9.1316 10.6961 10.6961 11.0016 11.0016 k = 0.4091 0.5000-0.0000 ( 4424 PWs) bands (ev): -21.7473 -21.7473 -17.5398 -17.5398 -17.4526 -17.4526 -17.4420 -17.4420 -12.3843 -12.3843 -12.2960 -12.2960 -9.8797 -9.8797 -9.8076 -9.8076 -9.7262 -9.7262 -6.4331 -6.4331 -5.5870 -5.5870 -5.5264 -5.5264 -3.1989 -3.1989 -0.2465 -0.2465 0.7478 0.7478 1.0260 1.0260 1.1044 1.1044 1.1960 1.1960 1.2057 1.2057 1.2863 1.2863 1.5466 1.5466 4.0158 4.0158 7.8550 7.8550 9.1117 9.1117 10.6815 10.6815 10.9946 10.9946 k = 0.4242 0.5000-0.0000 ( 4432 PWs) bands (ev): -21.7472 -21.7472 -17.5390 -17.5390 -17.4515 -17.4515 -17.4416 -17.4416 -12.3860 -12.3860 -12.2967 -12.2967 -9.8823 -9.8823 -9.8078 -9.8078 -9.7277 -9.7277 -6.4336 -6.4336 -5.5880 -5.5880 -5.5265 -5.5265 -3.2140 -3.2140 -0.2432 -0.2432 0.7462 0.7462 1.0434 1.0434 1.1078 1.1078 1.1945 1.1945 1.2044 1.2044 1.2886 1.2886 1.5516 1.5516 4.0592 4.0592 7.8315 7.8315 9.0962 9.0962 10.6674 10.6674 10.9899 10.9899 k = 0.4394 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7472 -21.7472 -17.5384 -17.5384 -17.4507 -17.4507 -17.4411 -17.4411 -12.3874 -12.3874 -12.2973 -12.2973 -9.8846 -9.8846 -9.8080 -9.8080 -9.7289 -9.7289 -6.4340 -6.4340 -5.5889 -5.5889 -5.5266 -5.5266 -3.2263 -3.2263 -0.2405 -0.2405 0.7448 0.7448 1.0562 1.0562 1.1118 1.1118 1.1933 1.1933 1.2033 1.2033 1.2907 1.2907 1.5557 1.5557 4.0964 4.0964 7.8100 7.8100 9.0844 9.0844 10.6548 10.6548 10.9870 10.9870 k = 0.4545 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7471 -21.7471 -17.5380 -17.5380 -17.4501 -17.4501 -17.4406 -17.4406 -12.3885 -12.3885 -12.2978 -12.2978 -9.8864 -9.8864 -9.8081 -9.8081 -9.7298 -9.7298 -6.4344 -6.4344 -5.5896 -5.5896 -5.5267 -5.5267 -3.2359 -3.2359 -0.2384 -0.2384 0.7437 0.7437 1.0649 1.0649 1.1160 1.1160 1.1923 1.1923 1.2024 1.2024 1.2925 1.2925 1.5590 1.5590 4.1265 4.1265 7.7917 7.7917 9.0758 9.0758 10.6442 10.6442 10.9853 10.9853 k = 0.4697 0.5000-0.0000 ( 4444 PWs) bands (ev): -21.7471 -21.7471 -17.5377 -17.5377 -17.4497 -17.4497 -17.4402 -17.4402 -12.3894 -12.3894 -12.2981 -12.2981 -9.8877 -9.8877 -9.8082 -9.8082 -9.7304 -9.7304 -6.4346 -6.4346 -5.5901 -5.5901 -5.5267 -5.5267 -3.2427 -3.2427 -0.2368 -0.2368 0.7429 0.7429 1.0702 1.0702 1.1197 1.1197 1.1916 1.1916 1.2018 1.2018 1.2940 1.2940 1.5613 1.5613 4.1487 4.1487 7.7779 7.7779 9.0701 9.0701 10.6363 10.6363 10.9843 10.9843 k = 0.4848 0.5000-0.0000 ( 4464 PWs) bands (ev): -21.7470 -21.7470 -17.5375 -17.5375 -17.4495 -17.4495 -17.4400 -17.4400 -12.3899 -12.3899 -12.2983 -12.2983 -9.8885 -9.8885 -9.8082 -9.8082 -9.7308 -9.7308 -6.4348 -6.4348 -5.5904 -5.5904 -5.5267 -5.5267 -3.2469 -3.2469 -0.2359 -0.2359 0.7424 0.7424 1.0731 1.0731 1.1222 1.1222 1.1912 1.1912 1.2014 1.2014 1.2948 1.2948 1.5626 1.5627 4.1622 4.1622 7.7692 7.7692 9.0668 9.0668 10.6313 10.6313 10.9839 10.9839 k = 0.5000 0.5000-0.0000 ( 4468 PWs) bands (ev): -21.7470 -21.7470 -17.5374 -17.5374 -17.4494 -17.4494 -17.4399 -17.4399 -12.3901 -12.3901 -12.2984 -12.2984 -9.8888 -9.8888 -9.8083 -9.8083 -9.7310 -9.7310 -6.4348 -6.4348 -5.5905 -5.5905 -5.5267 -5.5267 -3.2482 -3.2482 -0.2356 -0.2356 0.7423 0.7423 1.0739 1.0739 1.1231 1.1231 1.1910 1.1910 1.2012 1.2012 1.2952 1.2952 1.5631 1.5631 4.1668 4.1668 7.7662 7.7662 9.0657 9.0657 10.6297 10.6297 10.9838 10.9838 k = 0.5000 0.5000-0.0000 ( 4468 PWs) bands (ev): -21.7470 -21.7470 -17.5374 -17.5374 -17.4494 -17.4494 -17.4399 -17.4399 -12.3901 -12.3901 -12.2984 -12.2984 -9.8888 -9.8888 -9.8083 -9.8083 -9.7310 -9.7310 -6.4348 -6.4348 -5.5905 -5.5905 -5.5267 -5.5267 -3.2482 -3.2482 -0.2356 -0.2356 0.7423 0.7423 1.0739 1.0739 1.1231 1.1231 1.1910 1.1910 1.2012 1.2012 1.2952 1.2952 1.5631 1.5631 4.1668 4.1668 7.7662 7.7662 9.0657 9.0657 10.6297 10.6297 10.9838 10.9838 k = 0.4894 0.4894-0.0000 ( 4460 PWs) bands (ev): -21.7470 -21.7470 -17.5375 -17.5375 -17.4495 -17.4495 -17.4400 -17.4400 -12.3899 -12.3899 -12.2983 -12.2983 -9.8885 -9.8885 -9.8082 -9.8082 -9.7308 -9.7308 -6.4348 -6.4348 -5.5904 -5.5904 -5.5267 -5.5267 -3.2469 -3.2469 -0.2359 -0.2359 0.7424 0.7424 1.0731 1.0731 1.1222 1.1222 1.1912 1.1912 1.2014 1.2014 1.2949 1.2949 1.5627 1.5627 4.1623 4.1623 7.7691 7.7691 9.0668 9.0668 10.6313 10.6313 10.9839 10.9839 k = 0.4787 0.4787-0.0000 ( 4452 PWs) bands (ev): -21.7471 -21.7471 -17.5377 -17.5377 -17.4497 -17.4497 -17.4403 -17.4403 -12.3894 -12.3894 -12.2981 -12.2981 -9.8877 -9.8877 -9.8082 -9.8082 -9.7304 -9.7304 -6.4346 -6.4346 -5.5901 -5.5901 -5.5267 -5.5267 -3.2428 -3.2428 -0.2368 -0.2368 0.7429 0.7429 1.0703 1.0703 1.1197 1.1197 1.1916 1.1916 1.2018 1.2018 1.2940 1.2940 1.5613 1.5613 4.1488 4.1488 7.7779 7.7779 9.0699 9.0699 10.6361 10.6361 10.9844 10.9844 k = 0.4681 0.4681-0.0000 ( 4440 PWs) bands (ev): -21.7471 -21.7471 -17.5380 -17.5380 -17.4500 -17.4500 -17.4407 -17.4407 -12.3885 -12.3885 -12.2978 -12.2978 -9.8864 -9.8864 -9.8081 -9.8081 -9.7298 -9.7298 -6.4344 -6.4344 -5.5896 -5.5896 -5.5267 -5.5267 -3.2360 -3.2360 -0.2383 -0.2383 0.7437 0.7437 1.0653 1.0653 1.1159 1.1159 1.1923 1.1923 1.2024 1.2024 1.2926 1.2926 1.5591 1.5591 4.1266 4.1266 7.7923 7.7923 9.0752 9.0752 10.6437 10.6437 10.9854 10.9854 k = 0.4574 0.4574-0.0000 ( 4446 PWs) bands (ev): -21.7472 -21.7472 -17.5384 -17.5384 -17.4505 -17.4505 -17.4412 -17.4412 -12.3874 -12.3874 -12.2974 -12.2974 -9.8846 -9.8846 -9.8080 -9.8080 -9.7290 -9.7290 -6.4340 -6.4340 -5.5889 -5.5889 -5.5266 -5.5266 -3.2266 -3.2266 -0.2405 -0.2405 0.7447 0.7447 1.0573 1.0573 1.1114 1.1114 1.1932 1.1932 1.2033 1.2033 1.2909 1.2909 1.5560 1.5560 4.0958 4.0958 7.8121 7.8121 9.0824 9.0824 10.6534 10.6534 10.9875 10.9875 k = 0.4468 0.4468-0.0000 ( 4422 PWs) bands (ev): -21.7472 -21.7472 -17.5390 -17.5390 -17.4511 -17.4511 -17.4419 -17.4419 -12.3859 -12.3859 -12.2968 -12.2968 -9.8822 -9.8822 -9.8078 -9.8078 -9.7279 -9.7279 -6.4336 -6.4336 -5.5880 -5.5880 -5.5265 -5.5265 -3.2144 -3.2144 -0.2431 -0.2431 0.7461 0.7461 1.0457 1.0457 1.1068 1.1068 1.1944 1.1944 1.2044 1.2044 1.2890 1.2890 1.5522 1.5522 4.0568 4.0568 7.8371 7.8371 9.0916 9.0916 10.6645 10.6645 10.9911 10.9911 k = 0.4362 0.4362-0.0000 ( 4422 PWs) bands (ev): -21.7473 -21.7473 -17.5397 -17.5397 -17.4519 -17.4519 -17.4428 -17.4428 -12.3841 -12.3841 -12.2961 -12.2961 -9.8794 -9.8794 -9.8076 -9.8076 -9.7265 -9.7265 -6.4331 -6.4331 -5.5870 -5.5870 -5.5265 -5.5265 -3.1995 -3.1995 -0.2464 -0.2464 0.7476 0.7476 1.0301 1.0301 1.1027 1.1027 1.1957 1.1957 1.2059 1.2059 1.2870 1.2870 1.5477 1.5477 4.0101 4.0101 7.8669 7.8669 9.1028 9.1028 10.6760 10.6760 10.9969 10.9969 k = 0.4255 0.4255-0.0000 ( 4426 PWs) bands (ev): -21.7474 -21.7474 -17.5406 -17.5406 -17.4528 -17.4528 -17.4437 -17.4437 -12.3820 -12.3820 -12.2954 -12.2954 -9.8761 -9.8761 -9.8074 -9.8074 -9.7250 -9.7250 -6.4325 -6.4325 -5.5858 -5.5858 -5.5264 -5.5264 -3.1820 -3.1820 -0.2502 -0.2502 0.7492 0.7492 1.0103 1.0103 1.0991 1.0991 1.1973 1.1973 1.2075 1.2075 1.2850 1.2850 1.5426 1.5426 3.9560 3.9560 7.9011 7.9011 9.1158 9.1158 10.6869 10.6869 11.0053 11.0053 k = 0.4149 0.4149-0.0000 ( 4426 PWs) bands (ev): -21.7475 -21.7475 -17.5416 -17.5416 -17.4538 -17.4538 -17.4448 -17.4448 -12.3796 -12.3796 -12.2945 -12.2945 -9.8723 -9.8723 -9.8071 -9.8071 -9.7232 -9.7232 -6.4318 -6.4318 -5.5845 -5.5845 -5.5263 -5.5263 -3.1618 -3.1618 -0.2545 -0.2545 0.7510 0.7510 0.9865 0.9865 1.0960 1.0960 1.1990 1.1990 1.2094 1.2094 1.2833 1.2833 1.5370 1.5370 3.8953 3.8953 7.9393 7.9393 9.1305 9.1305 10.6965 10.6965 11.0168 11.0168 k = 0.4043 0.4043-0.0000 ( 4422 PWs) bands (ev): -21.7476 -21.7476 -17.5427 -17.5427 -17.4550 -17.4550 -17.4460 -17.4460 -12.3770 -12.3770 -12.2935 -12.2935 -9.8680 -9.8680 -9.8068 -9.8068 -9.7212 -9.7212 -6.4311 -6.4311 -5.5830 -5.5830 -5.5262 -5.5262 -3.1390 -3.1390 -0.2592 -0.2592 0.7527 0.7527 0.9591 0.9591 1.0935 1.0935 1.2009 1.2009 1.2116 1.2116 1.2817 1.2817 1.5310 1.5310 3.8283 3.8283 7.9810 7.9810 9.1469 9.1469 10.7043 10.7043 11.0315 11.0315 k = 0.3936 0.3936-0.0000 ( 4424 PWs) bands (ev): -21.7478 -21.7478 -17.5440 -17.5440 -17.4563 -17.4563 -17.4472 -17.4472 -12.3740 -12.3740 -12.2924 -12.2924 -9.8632 -9.8632 -9.8065 -9.8065 -9.7191 -9.7191 -6.4303 -6.4303 -5.5814 -5.5814 -5.5261 -5.5261 -3.1135 -3.1135 -0.2644 -0.2644 0.7542 0.7542 0.9283 0.9283 1.0915 1.0915 1.2029 1.2029 1.2140 1.2140 1.2804 1.2804 1.5245 1.5245 3.7556 3.7556 8.0258 8.0258 9.1649 9.1649 10.7099 10.7099 11.0490 11.0490 k = 0.3830 0.3830-0.0000 ( 4428 PWs) bands (ev): -21.7479 -21.7479 -17.5455 -17.5455 -17.4576 -17.4576 -17.4485 -17.4485 -12.3709 -12.3709 -12.2913 -12.2913 -9.8581 -9.8581 -9.8062 -9.8062 -9.7167 -9.7167 -6.4295 -6.4295 -5.5796 -5.5796 -5.5260 -5.5260 -3.0853 -3.0853 -0.2701 -0.2701 0.7553 0.7553 0.8947 0.8947 1.0900 1.0900 1.2051 1.2051 1.2166 1.2166 1.2793 1.2793 1.5177 1.5177 3.6777 3.6777 8.0731 8.0731 9.1843 9.1843 10.7136 10.7136 11.0688 11.0688 k = 0.3723 0.3723-0.0000 ( 4438 PWs) bands (ev): -21.7481 -21.7481 -17.5471 -17.5471 -17.4591 -17.4591 -17.4499 -17.4499 -12.3674 -12.3674 -12.2900 -12.2900 -9.8525 -9.8525 -9.8058 -9.8058 -9.7142 -9.7142 -6.4286 -6.4286 -5.5778 -5.5778 -5.5259 -5.5259 -3.0546 -3.0546 -0.2760 -0.2760 0.7554 0.7554 0.8591 0.8591 1.0891 1.0891 1.2073 1.2073 1.2193 1.2193 1.2785 1.2785 1.5105 1.5105 3.5952 3.5952 8.1224 8.1224 9.2051 9.2051 10.7156 10.7156 11.0903 11.0903 k = 0.3617 0.3617-0.0000 ( 4434 PWs) bands (ev): -21.7483 -21.7483 -17.5488 -17.5488 -17.4607 -17.4607 -17.4513 -17.4513 -12.3638 -12.3638 -12.2887 -12.2887 -9.8465 -9.8465 -9.8054 -9.8054 -9.7115 -9.7115 -6.4277 -6.4277 -5.5759 -5.5759 -5.5258 -5.5258 -3.0213 -3.0213 -0.2824 -0.2824 0.7527 0.7527 0.8236 0.8236 1.0887 1.0887 1.2097 1.2097 1.2222 1.2222 1.2780 1.2780 1.5031 1.5031 3.5086 3.5086 8.1734 8.1734 9.2271 9.2271 10.7163 10.7163 11.1128 11.1128 k = 0.3511 0.3511-0.0000 ( 4434 PWs) bands (ev): -21.7485 -21.7485 -17.5507 -17.5507 -17.4623 -17.4623 -17.4528 -17.4528 -12.3599 -12.3599 -12.2873 -12.2873 -9.8401 -9.8401 -9.8050 -9.8050 -9.7087 -9.7087 -6.4267 -6.4267 -5.5739 -5.5739 -5.5257 -5.5257 -2.9855 -2.9855 -0.2890 -0.2890 0.7411 0.7411 0.7944 0.7944 1.0889 1.0889 1.2121 1.2121 1.2253 1.2253 1.2776 1.2776 1.4955 1.4955 3.4184 3.4184 8.2254 8.2254 9.2503 9.2503 10.7161 10.7161 11.1356 11.1356 k = 0.3404 0.3404-0.0000 ( 4438 PWs) bands (ev): -21.7487 -21.7487 -17.5528 -17.5528 -17.4640 -17.4640 -17.4543 -17.4543 -12.3559 -12.3559 -12.2858 -12.2858 -9.8333 -9.8333 -9.8045 -9.8045 -9.7057 -9.7057 -6.4258 -6.4258 -5.5719 -5.5719 -5.5256 -5.5256 -2.9471 -2.9471 -0.2959 -0.2959 0.7118 0.7118 0.7807 0.7807 1.0899 1.0899 1.2146 1.2146 1.2284 1.2284 1.2775 1.2775 1.4877 1.4877 3.3250 3.3250 8.2781 8.2781 9.2744 9.2744 10.7154 10.7154 11.1584 11.1584 k = 0.3298 0.3298-0.0000 ( 4438 PWs) bands (ev): -21.7489 -21.7489 -17.5550 -17.5550 -17.4657 -17.4657 -17.4558 -17.4558 -12.3517 -12.3517 -12.2843 -12.2843 -9.8263 -9.8263 -9.8040 -9.8040 -9.7026 -9.7026 -6.4248 -6.4248 -5.5699 -5.5699 -5.5255 -5.5255 -2.9061 -2.9061 -0.3030 -0.3030 0.6709 0.6709 0.7765 0.7765 1.0915 1.0915 1.2173 1.2173 1.2317 1.2317 1.2776 1.2776 1.4797 1.4797 3.2289 3.2289 8.3309 8.3309 9.2995 9.2995 10.7145 10.7145 11.1807 11.1807 k = 0.3191 0.3191-0.0000 ( 4438 PWs) bands (ev): -21.7491 -21.7491 -17.5574 -17.5574 -17.4674 -17.4674 -17.4573 -17.4573 -12.3474 -12.3474 -12.2827 -12.2827 -9.8190 -9.8190 -9.8033 -9.8033 -9.6994 -9.6994 -6.4239 -6.4239 -5.5678 -5.5678 -5.5255 -5.5255 -2.8627 -2.8627 -0.3103 -0.3103 0.6255 0.6255 0.7750 0.7750 1.0939 1.0939 1.2199 1.2199 1.2349 1.2349 1.2778 1.2778 1.4716 1.4716 3.1304 3.1304 8.3834 8.3834 9.3253 9.3253 10.7134 10.7134 11.2022 11.2022 k = 0.3085 0.3085-0.0000 ( 4440 PWs) bands (ev): -21.7494 -21.7494 -17.5599 -17.5599 -17.4691 -17.4691 -17.4589 -17.4589 -12.3429 -12.3429 -12.2811 -12.2811 -9.8116 -9.8116 -9.8025 -9.8025 -9.6961 -9.6961 -6.4229 -6.4229 -5.5657 -5.5657 -5.5255 -5.5255 -2.8169 -2.8169 -0.3178 -0.3178 0.5779 0.5779 0.7741 0.7741 1.0971 1.0971 1.2227 1.2227 1.2382 1.2382 1.2782 1.2782 1.4634 1.4634 3.0301 3.0301 8.4351 8.4351 9.3518 9.3518 10.7124 10.7124 11.2229 11.2229 k = 0.2979 0.2979-0.0000 ( 4442 PWs) bands (ev): -21.7496 -21.7496 -17.5626 -17.5626 -17.4707 -17.4707 -17.4605 -17.4605 -12.3383 -12.3383 -12.2795 -12.2795 -9.8054 -9.8054 -9.8003 -9.8003 -9.6927 -9.6927 -6.4220 -6.4220 -5.5637 -5.5637 -5.5255 -5.5255 -2.7686 -2.7686 -0.3254 -0.3254 0.5291 0.5291 0.7730 0.7730 1.1011 1.1011 1.2255 1.2255 1.2414 1.2414 1.2788 1.2788 1.4551 1.4551 2.9283 2.9283 8.4855 8.4855 9.3789 9.3789 10.7114 10.7114 11.2424 11.2424 k = 0.2872 0.2872-0.0000 ( 4434 PWs) bands (ev): -21.7499 -21.7499 -17.5654 -17.5654 -17.4723 -17.4723 -17.4621 -17.4621 -12.3337 -12.3337 -12.2778 -12.2778 -9.8030 -9.8030 -9.7939 -9.7939 -9.6893 -9.6893 -6.4211 -6.4211 -5.5616 -5.5616 -5.5256 -5.5256 -2.7179 -2.7179 -0.3332 -0.3332 0.4794 0.4794 0.7716 0.7716 1.1058 1.1058 1.2284 1.2284 1.2445 1.2445 1.2795 1.2795 1.4468 1.4468 2.8255 2.8255 8.5342 8.5342 9.4064 9.4064 10.7102 10.7102 11.2223 11.2223 k = 0.2766 0.2766-0.0000 ( 4434 PWs) bands (ev): -21.7501 -21.7501 -17.5683 -17.5683 -17.4739 -17.4739 -17.4637 -17.4637 -12.3290 -12.3290 -12.2761 -12.2761 -9.8021 -9.8021 -9.7859 -9.7859 -9.6858 -9.6858 -6.4202 -6.4202 -5.5596 -5.5596 -5.5256 -5.5256 -2.6648 -2.6648 -0.3410 -0.3410 0.4294 0.4294 0.7695 0.7695 1.1112 1.1112 1.2312 1.2312 1.2477 1.2477 1.2804 1.2804 1.4385 1.4385 2.7219 2.7219 8.5808 8.5808 9.4344 9.4344 10.7088 10.7088 11.1667 11.1667 k = 0.2660 0.2660-0.0000 ( 4428 PWs) bands (ev): -21.7504 -21.7504 -17.5713 -17.5713 -17.4754 -17.4754 -17.4653 -17.4653 -12.3242 -12.3242 -12.2744 -12.2744 -9.8015 -9.8015 -9.7774 -9.7774 -9.6823 -9.6823 -6.4194 -6.4194 -5.5576 -5.5576 -5.5257 -5.5257 -2.6094 -2.6094 -0.3490 -0.3490 0.3793 0.3793 0.7666 0.7666 1.1174 1.1174 1.2342 1.2342 1.2506 1.2506 1.2814 1.2814 1.4302 1.4302 2.6181 2.6181 8.6248 8.6248 9.4628 9.4628 10.7069 10.7069 11.1127 11.1127 k = 0.2553 0.2553-0.0000 ( 4438 PWs) bands (ev): -21.7507 -21.7507 -17.5744 -17.5744 -17.4768 -17.4768 -17.4669 -17.4669 -12.3194 -12.3194 -12.2727 -12.2727 -9.8009 -9.8009 -9.7688 -9.7688 -9.6787 -9.6787 -6.4186 -6.4186 -5.5557 -5.5557 -5.5259 -5.5259 -2.5518 -2.5518 -0.3570 -0.3570 0.3294 0.3294 0.7626 0.7626 1.1241 1.1241 1.2371 1.2371 1.2535 1.2535 1.2826 1.2826 1.4219 1.4219 2.5145 2.5145 8.6659 8.6659 9.4914 9.4914 10.7039 10.7039 11.0612 11.0612 k = 0.2447 0.2447-0.0000 ( 4438 PWs) bands (ev): -21.7509 -21.7509 -17.5776 -17.5776 -17.4782 -17.4782 -17.4685 -17.4685 -12.3147 -12.3147 -12.2710 -12.2710 -9.8003 -9.8003 -9.7601 -9.7601 -9.6752 -9.6752 -6.4178 -6.4178 -5.5539 -5.5539 -5.5261 -5.5261 -2.4919 -2.4919 -0.3650 -0.3650 0.2799 0.2799 0.7574 0.7574 1.1315 1.1315 1.2400 1.2400 1.2562 1.2562 1.2838 1.2838 1.4137 1.4137 2.4115 2.4115 8.7037 8.7037 9.5203 9.5203 10.6995 10.6995 11.0128 11.0128 k = 0.2340 0.2340-0.0000 ( 4426 PWs) bands (ev): -21.7512 -21.7512 -17.5808 -17.5808 -17.4795 -17.4795 -17.4701 -17.4701 -12.3099 -12.3099 -12.2693 -12.2693 -9.7997 -9.7997 -9.7513 -9.7513 -9.6717 -9.6717 -6.4171 -6.4171 -5.5522 -5.5522 -5.5263 -5.5263 -2.4298 -2.4298 -0.3732 -0.3732 0.2313 0.2313 0.7507 0.7507 1.1393 1.1393 1.2429 1.2429 1.2588 1.2588 1.2852 1.2852 1.4056 1.4056 2.3096 2.3096 8.7379 8.7379 9.5494 9.5494 10.6930 10.6930 10.9683 10.9683 k = 0.2234 0.2234-0.0000 ( 4420 PWs) bands (ev): -21.7515 -21.7515 -17.5841 -17.5841 -17.4807 -17.4807 -17.4717 -17.4717 -12.3052 -12.3052 -12.2676 -12.2676 -9.7991 -9.7991 -9.7425 -9.7425 -9.6682 -9.6682 -6.4165 -6.4165 -5.5505 -5.5505 -5.5266 -5.5266 -2.3655 -2.3655 -0.3814 -0.3814 0.1836 0.1836 0.7419 0.7419 1.1476 1.1476 1.2458 1.2458 1.2612 1.2612 1.2866 1.2866 1.3977 1.3977 2.2094 2.2094 8.7682 8.7682 9.5788 9.5788 10.6838 10.6838 10.9280 10.9280 k = 0.2128 0.2128-0.0000 ( 4424 PWs) bands (ev): -21.7517 -21.7517 -17.5874 -17.5874 -17.4818 -17.4818 -17.4732 -17.4732 -12.3006 -12.3006 -12.2659 -12.2659 -9.7986 -9.7986 -9.7338 -9.7338 -9.6648 -9.6648 -6.4159 -6.4159 -5.5489 -5.5489 -5.5269 -5.5269 -2.2991 -2.2991 -0.3897 -0.3897 0.1371 0.1371 0.7309 0.7309 1.1561 1.1561 1.2486 1.2486 1.2634 1.2634 1.2881 1.2881 1.3900 1.3900 2.1115 2.1115 8.7944 8.7944 9.6085 9.6085 10.6715 10.6715 10.8921 10.8921 k = 0.2021 0.2021-0.0000 ( 4419 PWs) bands (ev): -21.7520 -21.7520 -17.5907 -17.5907 -17.4828 -17.4828 -17.4747 -17.4747 -12.2960 -12.2960 -12.2643 -12.2643 -9.7980 -9.7980 -9.7251 -9.7251 -9.6615 -9.6615 -6.4153 -6.4153 -5.5474 -5.5474 -5.5272 -5.5272 -2.2307 -2.2307 -0.3981 -0.3981 0.0921 0.0921 0.7169 0.7169 1.1649 1.1649 1.2514 1.2514 1.2655 1.2655 1.2896 1.2896 1.3825 1.3825 2.0166 2.0166 8.8164 8.8164 9.6384 9.6384 10.6560 10.6560 10.8606 10.8606 k = 0.1915 0.1915-0.0000 ( 4435 PWs) bands (ev): -21.7523 -21.7523 -17.5940 -17.5940 -17.4838 -17.4838 -17.4762 -17.4762 -12.2916 -12.2916 -12.2628 -12.2628 -9.7975 -9.7975 -9.7165 -9.7165 -9.6582 -9.6582 -6.4149 -6.4149 -5.5459 -5.5459 -5.5276 -5.5276 -2.1603 -2.1603 -0.4068 -0.4068 0.0488 0.0488 0.6992 0.6992 1.1738 1.1738 1.2541 1.2541 1.2674 1.2674 1.2911 1.2911 1.3754 1.3754 1.9255 1.9255 8.8341 8.8341 9.6686 9.6686 10.6377 10.6377 10.8327 10.8327 k = 0.1809 0.1809-0.0000 ( 4433 PWs) bands (ev): -21.7525 -21.7525 -17.5972 -17.5972 -17.4847 -17.4847 -17.4777 -17.4777 -12.2873 -12.2873 -12.2612 -12.2612 -9.7970 -9.7970 -9.7081 -9.7081 -9.6550 -9.6550 -6.4144 -6.4144 -5.5446 -5.5446 -5.5280 -5.5280 -2.0879 -2.0879 -0.4155 -0.4155 0.0074 0.0074 0.6773 0.6773 1.1828 1.1828 1.2567 1.2567 1.2690 1.2690 1.2925 1.2925 1.3685 1.3685 1.8392 1.8392 8.8478 8.8478 9.6991 9.6991 10.6174 10.6174 10.8073 10.8073 k = 0.1702 0.1702-0.0000 ( 4431 PWs) bands (ev): -21.7528 -21.7528 -17.6004 -17.6004 -17.4855 -17.4855 -17.4790 -17.4790 -12.2831 -12.2831 -12.2598 -12.2598 -9.7964 -9.7964 -9.6998 -9.6998 -9.6520 -9.6520 -6.4140 -6.4140 -5.5434 -5.5434 -5.5285 -5.5285 -2.0136 -2.0136 -0.4246 -0.4246 -0.0319 -0.0319 0.6503 0.6503 1.1918 1.1918 1.2591 1.2591 1.2706 1.2706 1.2938 1.2938 1.3621 1.3621 1.7585 1.7585 8.8574 8.8574 9.7298 9.7298 10.5962 10.5962 10.7832 10.7832 k = 0.1596 0.1596-0.0000 ( 4417 PWs) bands (ev): -21.7530 -21.7530 -17.6034 -17.6034 -17.4862 -17.4862 -17.4804 -17.4804 -12.2791 -12.2791 -12.2583 -12.2583 -9.7959 -9.7959 -9.6918 -9.6918 -9.6490 -9.6490 -6.4137 -6.4137 -5.5422 -5.5422 -5.5290 -5.5290 -1.9376 -1.9376 -0.4339 -0.4339 -0.0687 -0.0687 0.6173 0.6173 1.2006 1.2006 1.2615 1.2615 1.2719 1.2719 1.2950 1.2950 1.3561 1.3561 1.6844 1.6844 8.8634 8.8634 9.7608 9.7608 10.5748 10.5748 10.7594 10.7594 k = 0.1489 0.1489-0.0000 ( 4423 PWs) bands (ev): -21.7533 -21.7533 -17.6064 -17.6064 -17.4869 -17.4869 -17.4816 -17.4816 -12.2752 -12.2752 -12.2570 -12.2570 -9.7955 -9.7955 -9.6841 -9.6841 -9.6462 -9.6462 -6.4134 -6.4134 -5.5411 -5.5411 -5.5295 -5.5295 -1.8598 -1.8598 -0.4436 -0.4436 -0.1031 -0.1031 0.5777 0.5777 1.2093 1.2093 1.2637 1.2637 1.2730 1.2730 1.2961 1.2961 1.3506 1.3506 1.6176 1.6176 8.8659 8.8659 9.7921 9.7921 10.5539 10.5539 10.7352 10.7352 k = 0.1383 0.1383-0.0000 ( 4423 PWs) bands (ev): -21.7535 -21.7535 -17.6093 -17.6093 -17.4875 -17.4875 -17.4828 -17.4828 -12.2716 -12.2716 -12.2557 -12.2557 -9.7950 -9.7950 -9.6767 -9.6767 -9.6435 -9.6435 -6.4132 -6.4132 -5.5402 -5.5402 -5.5300 -5.5300 -1.7803 -1.7803 -0.4537 -0.4537 -0.1347 -0.1347 0.5310 0.5310 1.2176 1.2176 1.2658 1.2658 1.2738 1.2738 1.2969 1.2969 1.3456 1.3456 1.5588 1.5588 8.8655 8.8655 9.8235 9.8235 10.5342 10.5342 10.7103 10.7103 k = 0.1277 0.1277-0.0000 ( 4433 PWs) bands (ev): -21.7537 -21.7537 -17.6120 -17.6120 -17.4881 -17.4881 -17.4840 -17.4840 -12.2682 -12.2682 -12.2545 -12.2545 -9.7946 -9.7946 -9.6697 -9.6697 -9.6410 -9.6410 -6.4130 -6.4130 -5.5393 -5.5393 -5.5305 -5.5305 -1.6994 -1.6994 -0.4643 -0.4643 -0.1635 -0.1635 0.4770 0.4770 1.2256 1.2256 1.2676 1.2676 1.2744 1.2744 1.2975 1.2975 1.3413 1.3413 1.5082 1.5082 8.8625 8.8625 9.8551 9.8551 10.5157 10.5157 10.6843 10.6843 k = 0.1170 0.1170-0.0000 ( 4439 PWs) bands (ev): -21.7539 -21.7539 -17.6145 -17.6145 -17.4885 -17.4885 -17.4850 -17.4850 -12.2650 -12.2650 -12.2534 -12.2534 -9.7942 -9.7942 -9.6631 -9.6631 -9.6386 -9.6386 -6.4129 -6.4129 -5.5385 -5.5385 -5.5310 -5.5310 -1.6169 -1.6169 -0.4752 -0.4752 -0.1894 -0.1894 0.4161 0.4161 1.2331 1.2331 1.2693 1.2693 1.2746 1.2746 1.2979 1.2979 1.3376 1.3376 1.4658 1.4658 8.8575 8.8575 9.8866 9.8866 10.4987 10.4987 10.6575 10.6575 k = 0.1064 0.1064-0.0000 ( 4433 PWs) bands (ev): -21.7541 -21.7541 -17.6169 -17.6169 -17.4890 -17.4890 -17.4860 -17.4860 -12.2620 -12.2620 -12.2524 -12.2524 -9.7938 -9.7938 -9.6569 -9.6569 -9.6365 -9.6365 -6.4127 -6.4127 -5.5377 -5.5377 -5.5315 -5.5315 -1.5332 -1.5332 -0.4866 -0.4866 -0.2122 -0.2122 0.3489 0.3489 1.2402 1.2402 1.2707 1.2707 1.2745 1.2745 1.2981 1.2981 1.3347 1.3347 1.4311 1.4311 8.8510 8.8510 9.9181 9.9181 10.4833 10.4833 10.6300 10.6300 k = 0.0957 0.0957-0.0000 ( 4453 PWs) bands (ev): -21.7543 -21.7543 -17.6191 -17.6191 -17.4894 -17.4894 -17.4869 -17.4869 -12.2593 -12.2593 -12.2514 -12.2514 -9.7935 -9.7935 -9.6512 -9.6512 -9.6345 -9.6345 -6.4126 -6.4126 -5.5371 -5.5371 -5.5320 -5.5320 -1.4484 -1.4484 -0.4982 -0.4982 -0.2322 -0.2322 0.2763 0.2763 1.2466 1.2466 1.2718 1.2718 1.2738 1.2738 1.2982 1.2982 1.3324 1.3324 1.4032 1.4032 8.8434 8.8434 9.9493 9.9493 10.4694 10.4694 10.6020 10.6020 k = 0.0851 0.0851-0.0000 ( 4445 PWs) bands (ev): -21.7544 -21.7544 -17.6211 -17.6211 -17.4897 -17.4897 -17.4878 -17.4878 -12.2568 -12.2568 -12.2506 -12.2506 -9.7932 -9.7932 -9.6460 -9.6460 -9.6326 -9.6326 -6.4126 -6.4126 -5.5365 -5.5365 -5.5324 -5.5324 -1.3626 -1.3626 -0.5102 -0.5102 -0.2494 -0.2494 0.1995 0.1995 1.2524 1.2524 1.2725 1.2725 1.2728 1.2728 1.2984 1.2984 1.3308 1.3308 1.3815 1.3815 8.8352 8.8352 9.9801 9.9801 10.4571 10.4571 10.5738 10.5738 k = 0.0745 0.0745-0.0000 ( 4443 PWs) bands (ev): -21.7546 -21.7546 -17.6229 -17.6229 -17.4900 -17.4900 -17.4885 -17.4885 -12.2546 -12.2546 -12.2498 -12.2498 -9.7929 -9.7929 -9.6414 -9.6414 -9.6310 -9.6310 -6.4125 -6.4125 -5.5360 -5.5360 -5.5329 -5.5329 -1.2761 -1.2761 -0.5223 -0.5223 -0.2639 -0.2639 0.1197 0.1197 1.2574 1.2574 1.2711 1.2711 1.2732 1.2732 1.2987 1.2987 1.3296 1.3296 1.3649 1.3649 8.8269 8.8269 10.0102 10.0102 10.4462 10.4462 10.5457 10.5457 k = 0.0638 0.0638-0.0000 ( 4435 PWs) bands (ev): -21.7547 -21.7547 -17.6245 -17.6245 -17.4902 -17.4902 -17.4891 -17.4891 -12.2527 -12.2527 -12.2491 -12.2491 -9.7927 -9.7927 -9.6373 -9.6373 -9.6296 -9.6296 -6.4125 -6.4125 -5.5356 -5.5356 -5.5332 -5.5332 -1.1893 -1.1893 -0.5348 -0.5348 -0.2760 -0.2760 0.0385 0.0385 1.2617 1.2617 1.2693 1.2693 1.2736 1.2736 1.2992 1.2992 1.3289 1.3289 1.3525 1.3525 8.8188 8.8188 10.0394 10.0394 10.4369 10.4369 10.5182 10.5182 k = 0.0532 0.0532-0.0000 ( 4425 PWs) bands (ev): -21.7548 -21.7548 -17.6258 -17.6258 -17.4905 -17.4905 -17.4897 -17.4897 -12.2510 -12.2510 -12.2485 -12.2485 -9.7924 -9.7924 -9.6337 -9.6337 -9.6284 -9.6284 -6.4124 -6.4124 -5.5352 -5.5352 -5.5336 -5.5336 -1.1026 -1.1026 -0.5480 -0.5480 -0.2857 -0.2857 -0.0423 -0.0423 1.2650 1.2650 1.2677 1.2677 1.2737 1.2737 1.2998 1.2998 1.3284 1.3284 1.3435 1.3435 8.8114 8.8114 10.0672 10.0672 10.4290 10.4290 10.4917 10.4917 k = 0.0426 0.0426-0.0000 ( 4413 PWs) bands (ev): -21.7549 -21.7549 -17.6269 -17.6269 -17.4906 -17.4906 -17.4901 -17.4901 -12.2496 -12.2496 -12.2481 -12.2481 -9.7923 -9.7923 -9.6308 -9.6308 -9.6274 -9.6274 -6.4124 -6.4124 -5.5349 -5.5349 -5.5339 -5.5339 -1.0170 -1.0170 -0.5627 -0.5627 -0.2934 -0.2934 -0.1203 -0.1203 1.2651 1.2651 1.2687 1.2687 1.2737 1.2737 1.3004 1.3004 1.3281 1.3281 1.3371 1.3371 8.8049 8.8049 10.0930 10.0930 10.4226 10.4226 10.4670 10.4670 k = 0.0319 0.0319-0.0000 ( 4413 PWs) bands (ev): -21.7550 -21.7550 -17.6278 -17.6278 -17.4907 -17.4907 -17.4904 -17.4904 -12.2486 -12.2486 -12.2477 -12.2477 -9.7921 -9.7921 -9.6285 -9.6285 -9.6266 -9.6266 -6.4124 -6.4124 -5.5347 -5.5347 -5.5341 -5.5341 -0.9336 -0.9336 -0.5807 -0.5807 -0.2993 -0.2993 -0.1920 -0.1920 1.2636 1.2636 1.2707 1.2707 1.2735 1.2735 1.3011 1.3011 1.3280 1.3280 1.3328 1.3328 8.7995 8.7995 10.1157 10.1157 10.4176 10.4176 10.4451 10.4451 k = 0.0213 0.0213-0.0000 ( 4409 PWs) bands (ev): -21.7550 -21.7550 -17.6284 -17.6284 -17.4908 -17.4908 -17.4907 -17.4907 -12.2478 -12.2478 -12.2474 -12.2474 -9.7920 -9.7920 -9.6269 -9.6269 -9.6260 -9.6260 -6.4124 -6.4124 -5.5345 -5.5345 -5.5343 -5.5343 -0.8547 -0.8547 -0.6045 -0.6045 -0.3033 -0.3033 -0.2517 -0.2517 1.2625 1.2625 1.2721 1.2721 1.2734 1.2734 1.3016 1.3016 1.3279 1.3279 1.3299 1.3299 8.7956 8.7956 10.1340 10.1340 10.4141 10.4141 10.4273 10.4273 k = 0.0106 0.0106-0.0000 ( 4391 PWs) bands (ev): -21.7550 -21.7550 -17.6288 -17.6288 -17.4909 -17.4909 -17.4908 -17.4908 -12.2473 -12.2473 -12.2472 -12.2472 -9.7919 -9.7919 -9.6259 -9.6259 -9.6257 -9.6257 -6.4124 -6.4124 -5.5344 -5.5344 -5.5344 -5.5344 -0.7861 -0.7861 -0.6357 -0.6357 -0.3057 -0.3057 -0.2921 -0.2921 1.2618 1.2618 1.2730 1.2730 1.2733 1.2733 1.3020 1.3020 1.3279 1.3279 1.3284 1.3284 8.7932 8.7932 10.1462 10.1462 10.4120 10.4120 10.4154 10.4154 k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -21.7550 -21.7550 -17.6289 -17.6289 -17.4909 -17.4909 -17.4909 -17.4909 -12.2472 -12.2472 -12.2472 -12.2472 -9.7919 -9.7919 -9.6256 -9.6256 -9.6256 -9.6256 -6.4124 -6.4124 -5.5344 -5.5344 -5.5344 -5.5344 -0.7504 -0.7504 -0.6581 -0.6581 -0.3065 -0.3065 -0.3065 -0.3065 1.2615 1.2615 1.2733 1.2733 1.2733 1.2733 1.3021 1.3021 1.3279 1.3279 1.3279 1.3279 8.7923 8.7923 10.1505 10.1505 10.4113 10.4113 10.4113 10.4113 k = 0.0000 0.0000 0.0000 ( 4385 PWs) bands (ev): -21.7550 -21.7550 -17.6289 -17.6289 -17.4909 -17.4909 -17.4909 -17.4909 -12.2472 -12.2472 -12.2472 -12.2472 -9.7919 -9.7919 -9.6256 -9.6256 -9.6256 -9.6256 -6.4124 -6.4124 -5.5344 -5.5344 -5.5344 -5.5344 -0.7504 -0.7504 -0.6581 -0.6581 -0.3065 -0.3065 -0.3065 -0.3065 1.2615 1.2615 1.2733 1.2733 1.2733 1.2733 1.3021 1.3021 1.3279 1.3279 1.3279 1.3279 8.7923 8.7923 10.1505 10.1505 10.4113 10.4113 10.4113 10.4113 k = 0.0088 0.0088 0.0088 ( 4391 PWs) bands (ev): -21.7550 -21.7550 -17.6288 -17.6288 -17.4909 -17.4909 -17.4909 -17.4909 -12.2473 -12.2473 -12.2473 -12.2473 -9.7919 -9.7919 -9.6258 -9.6258 -9.6258 -9.6258 -6.4124 -6.4124 -5.5344 -5.5344 -5.5344 -5.5344 -0.7868 -0.7868 -0.6353 -0.6353 -0.3054 -0.3054 -0.2921 -0.2921 1.2618 1.2618 1.2730 1.2730 1.2733 1.2733 1.3020 1.3020 1.3280 1.3280 1.3284 1.3284 8.7932 8.7932 10.1461 10.1461 10.4118 10.4118 10.4157 10.4157 k = 0.0175 0.0175 0.0175 ( 4409 PWs) bands (ev): -21.7550 -21.7550 -17.6284 -17.6284 -17.4908 -17.4908 -17.4907 -17.4907 -12.2476 -12.2476 -12.2476 -12.2476 -9.7920 -9.7920 -9.6265 -9.6265 -9.6265 -9.6265 -6.4124 -6.4124 -5.5345 -5.5345 -5.5343 -5.5343 -0.8566 -0.8566 -0.6035 -0.6035 -0.3023 -0.3023 -0.2516 -0.2516 1.2625 1.2625 1.2720 1.2720 1.2735 1.2735 1.3016 1.3016 1.3281 1.3281 1.3298 1.3298 8.7957 8.7957 10.1337 10.1337 10.4135 10.4135 10.4282 10.4282 k = 0.0263 0.0263 0.0263 ( 4409 PWs) bands (ev): -21.7550 -21.7550 -17.6278 -17.6278 -17.4906 -17.4906 -17.4906 -17.4906 -12.2482 -12.2482 -12.2481 -12.2481 -9.7921 -9.7921 -9.6276 -9.6276 -9.6276 -9.6276 -6.4124 -6.4124 -5.5346 -5.5346 -5.5342 -5.5342 -0.9372 -0.9372 -0.5785 -0.5785 -0.2972 -0.2972 -0.1922 -0.1922 1.2637 1.2637 1.2704 1.2704 1.2737 1.2737 1.3011 1.3011 1.3283 1.3283 1.3325 1.3325 8.7998 8.7998 10.1149 10.1149 10.4163 10.4163 10.4472 10.4472 k = 0.0351 0.0351 0.0351 ( 4415 PWs) bands (ev): -21.7549 -21.7549 -17.6269 -17.6269 -17.4904 -17.4904 -17.4903 -17.4903 -12.2489 -12.2489 -12.2489 -12.2489 -9.7923 -9.7923 -9.6292 -9.6292 -9.6292 -9.6292 -6.4124 -6.4124 -5.5348 -5.5348 -5.5340 -5.5340 -1.0229 -1.0229 -0.5586 -0.5586 -0.2899 -0.2899 -0.1213 -0.1213 1.2653 1.2653 1.2681 1.2681 1.2738 1.2738 1.3007 1.3007 1.3287 1.3287 1.3366 1.3366 8.8054 8.8054 10.0916 10.0916 10.4200 10.4200 10.4709 10.4709 k = 0.0439 0.0439 0.0439 ( 4421 PWs) bands (ev): -21.7548 -21.7548 -17.6258 -17.6258 -17.4901 -17.4901 -17.4900 -17.4900 -12.2499 -12.2499 -12.2498 -12.2498 -9.7924 -9.7924 -9.6312 -9.6312 -9.6312 -9.6312 -6.4124 -6.4124 -5.5350 -5.5350 -5.5338 -5.5338 -1.1115 -1.1115 -0.5411 -0.5411 -0.2807 -0.2807 -0.0442 -0.0442 1.2652 1.2652 1.2669 1.2669 1.2739 1.2739 1.3005 1.3005 1.3293 1.3293 1.3425 1.3425 8.8125 8.8125 10.0650 10.0650 10.4245 10.4245 10.4979 10.4979 k = 0.0526 0.0526 0.0526 ( 4427 PWs) bands (ev): -21.7547 -21.7547 -17.6244 -17.6244 -17.4898 -17.4898 -17.4895 -17.4895 -12.2510 -12.2510 -12.2509 -12.2509 -9.7927 -9.7927 -9.6336 -9.6336 -9.6336 -9.6336 -6.4125 -6.4125 -5.5352 -5.5352 -5.5336 -5.5336 -1.2015 -1.2015 -0.5240 -0.5240 -0.2694 -0.2694 0.0353 0.0353 1.2615 1.2615 1.2676 1.2676 1.2745 1.2745 1.3008 1.3008 1.3301 1.3301 1.3508 1.3508 8.8209 8.8209 10.0360 10.0360 10.4295 10.4295 10.5275 10.5275 k = 0.0614 0.0614 0.0614 ( 4430 PWs) bands (ev): -21.7546 -21.7546 -17.6227 -17.6227 -17.4894 -17.4894 -17.4891 -17.4891 -12.2524 -12.2524 -12.2523 -12.2523 -9.7929 -9.7929 -9.6365 -9.6365 -9.6365 -9.6365 -6.4125 -6.4125 -5.5356 -5.5356 -5.5333 -5.5333 -1.2924 -1.2924 -0.5062 -0.5062 -0.2561 -0.2561 0.1150 0.1150 1.2572 1.2572 1.2663 1.2663 1.2764 1.2764 1.3020 1.3020 1.3311 1.3311 1.3621 1.3621 8.8305 8.8305 10.0051 10.0051 10.4349 10.4349 10.5591 10.5591 k = 0.0702 0.0702 0.0702 ( 4448 PWs) bands (ev): -21.7544 -21.7544 -17.6208 -17.6208 -17.4889 -17.4889 -17.4885 -17.4885 -12.2539 -12.2539 -12.2538 -12.2538 -9.7932 -9.7932 -9.6397 -9.6397 -9.6397 -9.6397 -6.4126 -6.4126 -5.5359 -5.5359 -5.5331 -5.5331 -1.3835 -1.3835 -0.4873 -0.4873 -0.2409 -0.2409 0.1932 0.1932 1.2522 1.2522 1.2632 1.2632 1.2793 1.2793 1.3039 1.3039 1.3323 1.3323 1.3773 1.3773 8.8410 8.8410 9.9729 9.9729 10.4403 10.4403 10.5924 10.5924 k = 0.0789 0.0789 0.0789 ( 4442 PWs) bands (ev): -21.7543 -21.7543 -17.6187 -17.6187 -17.4884 -17.4884 -17.4879 -17.4879 -12.2557 -12.2557 -12.2555 -12.2555 -9.7935 -9.7935 -9.6434 -9.6434 -9.6433 -9.6433 -6.4127 -6.4127 -5.5364 -5.5364 -5.5328 -5.5328 -1.4746 -1.4746 -0.4668 -0.4668 -0.2237 -0.2237 0.2685 0.2685 1.2466 1.2466 1.2589 1.2589 1.2826 1.2826 1.3065 1.3065 1.3338 1.3338 1.3972 1.3972 8.8523 8.8523 9.9393 9.9393 10.4453 10.4453 10.6271 10.6271 k = 0.0877 0.0877 0.0877 ( 4436 PWs) bands (ev): -21.7541 -21.7541 -17.6163 -17.6163 -17.4878 -17.4878 -17.4872 -17.4872 -12.2576 -12.2576 -12.2574 -12.2574 -9.7939 -9.7939 -9.6474 -9.6474 -9.6474 -9.6474 -6.4128 -6.4128 -5.5369 -5.5369 -5.5326 -5.5326 -1.5653 -1.5653 -0.4446 -0.4446 -0.2045 -0.2045 0.3396 0.3396 1.2404 1.2404 1.2536 1.2536 1.2861 1.2861 1.3098 1.3098 1.3356 1.3356 1.4228 1.4228 8.8640 8.8640 9.9047 9.9047 10.4495 10.4495 10.6632 10.6632 k = 0.0965 0.0965 0.0965 ( 4439 PWs) bands (ev): -21.7539 -21.7539 -17.6137 -17.6137 -17.4872 -17.4872 -17.4864 -17.4864 -12.2597 -12.2597 -12.2595 -12.2595 -9.7943 -9.7943 -9.6518 -9.6518 -9.6517 -9.6517 -6.4130 -6.4130 -5.5374 -5.5374 -5.5324 -5.5324 -1.6555 -1.6555 -0.4207 -0.4207 -0.1835 -0.1835 0.4056 0.4056 1.2336 1.2336 1.2474 1.2474 1.2898 1.2898 1.3135 1.3135 1.3376 1.3376 1.4548 1.4548 8.8759 8.8759 9.8692 9.8692 10.4523 10.4523 10.7005 10.7005 k = 0.1053 0.1053 0.1053 ( 4439 PWs) bands (ev): -21.7537 -21.7537 -17.6109 -17.6109 -17.4865 -17.4865 -17.4856 -17.4856 -12.2619 -12.2619 -12.2617 -12.2617 -9.7947 -9.7947 -9.6565 -9.6565 -9.6564 -9.6564 -6.4132 -6.4132 -5.5381 -5.5381 -5.5322 -5.5322 -1.7450 -1.7450 -0.3949 -0.3949 -0.1607 -0.1607 0.4655 0.4655 1.2262 1.2262 1.2406 1.2406 1.2937 1.2937 1.3177 1.3177 1.3399 1.3399 1.4942 1.4942 8.8876 8.8876 9.8330 9.8330 10.4532 10.4532 10.7391 10.7391 k = 0.1140 0.1140 0.1140 ( 4442 PWs) bands (ev): -21.7534 -21.7534 -17.6079 -17.6079 -17.4858 -17.4858 -17.4847 -17.4847 -12.2644 -12.2644 -12.2642 -12.2642 -9.7952 -9.7952 -9.6615 -9.6615 -9.6615 -9.6615 -6.4135 -6.4135 -5.5388 -5.5388 -5.5321 -5.5321 -1.8337 -1.8337 -0.3672 -0.3672 -0.1362 -0.1362 0.5187 0.5187 1.2184 1.2184 1.2332 1.2332 1.2976 1.2976 1.3222 1.3222 1.3425 1.3425 1.5412 1.5412 8.8987 8.8987 9.7961 9.7961 10.4514 10.4514 10.7788 10.7788 k = 0.1228 0.1228 0.1228 ( 4443 PWs) bands (ev): -21.7532 -21.7532 -17.6046 -17.6046 -17.4850 -17.4850 -17.4837 -17.4837 -12.2670 -12.2670 -12.2668 -12.2668 -9.7956 -9.7956 -9.6669 -9.6669 -9.6668 -9.6668 -6.4138 -6.4138 -5.5395 -5.5395 -5.5321 -5.5321 -1.9214 -1.9214 -0.3377 -0.3377 -0.1098 -0.1098 0.5649 0.5649 1.2101 1.2101 1.2252 1.2252 1.3017 1.3017 1.3271 1.3271 1.3453 1.3453 1.5962 1.5962 8.9087 8.9087 9.7589 9.7589 10.4465 10.4465 10.8198 10.8198 k = 0.1316 0.1316 0.1316 ( 4437 PWs) bands (ev): -21.7530 -21.7530 -17.6012 -17.6012 -17.4842 -17.4842 -17.4827 -17.4827 -12.2698 -12.2698 -12.2695 -12.2695 -9.7961 -9.7961 -9.6725 -9.6725 -9.6725 -9.6725 -6.4142 -6.4142 -5.5404 -5.5404 -5.5321 -5.5321 -2.0082 -2.0082 -0.3064 -0.3064 -0.0818 -0.0818 0.6043 0.6043 1.2014 1.2014 1.2169 1.2169 1.3060 1.3060 1.3324 1.3324 1.3484 1.3484 1.6589 1.6589 8.9171 8.9171 9.7217 9.7217 10.4376 10.4376 10.8618 10.8618 k = 0.1404 0.1404 0.1404 ( 4428 PWs) bands (ev): -21.7527 -21.7527 -17.5976 -17.5976 -17.4833 -17.4833 -17.4816 -17.4816 -12.2727 -12.2727 -12.2724 -12.2724 -9.7967 -9.7967 -9.6784 -9.6784 -9.6784 -9.6784 -6.4146 -6.4146 -5.5413 -5.5413 -5.5322 -5.5322 -2.0938 -2.0938 -0.2734 -0.2734 -0.0522 -0.0522 0.6372 0.6372 1.1924 1.1924 1.2081 1.2081 1.3104 1.3104 1.3379 1.3379 1.3518 1.3518 1.7289 1.7289 8.9232 8.9232 9.6849 9.6849 10.4242 10.4242 10.9051 10.9051 k = 0.1491 0.1491 0.1491 ( 4434 PWs) bands (ev): -21.7524 -21.7524 -17.5937 -17.5937 -17.4824 -17.4824 -17.4805 -17.4805 -12.2757 -12.2757 -12.2754 -12.2754 -9.7972 -9.7972 -9.6845 -9.6845 -9.6845 -9.6845 -6.4151 -6.4151 -5.5423 -5.5423 -5.5325 -5.5325 -2.1783 -2.1783 -0.2386 -0.2386 -0.0210 -0.0210 0.6644 0.6644 1.1830 1.1830 1.1991 1.1991 1.3150 1.3150 1.3438 1.3438 1.3554 1.3554 1.8055 1.8055 8.9262 8.9262 9.6490 9.6490 10.4058 10.4058 10.9494 10.9494 k = 0.1579 0.1579 0.1579 ( 4428 PWs) bands (ev): -21.7521 -21.7521 -17.5897 -17.5897 -17.4814 -17.4814 -17.4793 -17.4793 -12.2789 -12.2789 -12.2786 -12.2786 -9.7978 -9.7978 -9.6909 -9.6909 -9.6909 -9.6909 -6.4157 -6.4157 -5.5434 -5.5434 -5.5328 -5.5328 -2.2614 -2.2614 -0.2022 -0.2022 0.0116 0.0116 0.6866 0.6866 1.1734 1.1734 1.1898 1.1898 1.3197 1.3197 1.3499 1.3499 1.3593 1.3593 1.8878 1.8878 8.9252 8.9252 9.6148 9.6148 10.3821 10.3821 10.9949 10.9949 k = 0.1667 0.1667 0.1667 ( 4428 PWs) bands (ev): -21.7519 -21.7519 -17.5856 -17.5856 -17.4804 -17.4804 -17.4781 -17.4781 -12.2822 -12.2822 -12.2819 -12.2819 -9.7984 -9.7984 -9.6975 -9.6975 -9.6975 -9.6975 -6.4164 -6.4164 -5.5445 -5.5445 -5.5333 -5.5333 -2.3433 -2.3433 -0.1641 -0.1641 0.0457 0.0457 0.7046 0.7046 1.1636 1.1636 1.1802 1.1802 1.3247 1.3247 1.3563 1.3563 1.3634 1.3634 1.9751 1.9751 8.9193 8.9193 9.5829 9.5829 10.3527 10.3527 11.0414 11.0414 k = 0.1754 0.1754 0.1754 ( 4428 PWs) bands (ev): -21.7516 -21.7516 -17.5813 -17.5813 -17.4794 -17.4794 -17.4769 -17.4769 -12.2856 -12.2856 -12.2853 -12.2853 -9.7990 -9.7990 -9.7042 -9.7042 -9.7042 -9.7042 -6.4172 -6.4172 -5.5458 -5.5458 -5.5340 -5.5340 -2.4237 -2.4237 -0.1246 -0.1246 0.0811 0.0811 0.7192 0.7192 1.1537 1.1537 1.1706 1.1706 1.3298 1.3298 1.3629 1.3629 1.3677 1.3677 2.0666 2.0666 8.9076 8.9076 9.5542 9.5542 10.3178 10.3178 11.0890 11.0890 k = 0.1842 0.1842 0.1842 ( 4422 PWs) bands (ev): -21.7513 -21.7513 -17.5768 -17.5768 -17.4783 -17.4783 -17.4756 -17.4756 -12.2892 -12.2892 -12.2888 -12.2888 -9.7997 -9.7997 -9.7111 -9.7111 -9.7111 -9.7111 -6.4180 -6.4180 -5.5471 -5.5471 -5.5347 -5.5347 -2.5027 -2.5027 -0.0836 -0.0836 0.1178 0.1178 0.7312 0.7312 1.1437 1.1437 1.1608 1.1608 1.3351 1.3351 1.3698 1.3698 1.3724 1.3724 2.1614 2.1614 8.8892 8.8892 9.5293 9.5293 10.2775 10.2775 11.1376 11.1376 k = 0.1930 0.1930 0.1930 ( 4416 PWs) bands (ev): -21.7510 -21.7510 -17.5722 -17.5722 -17.4772 -17.4772 -17.4742 -17.4742 -12.2928 -12.2928 -12.2924 -12.2924 -9.8003 -9.8003 -9.7182 -9.7182 -9.7181 -9.7181 -6.4190 -6.4190 -5.5485 -5.5485 -5.5357 -5.5357 -2.5801 -2.5801 -0.0412 -0.0412 0.1557 0.1557 0.7410 0.7410 1.1336 1.1336 1.1509 1.1509 1.3406 1.3406 1.3769 1.3769 1.3772 1.3772 2.2590 2.2590 8.8635 8.8635 9.5086 9.5086 10.2321 10.2321 11.1872 11.1872 k = 0.2018 0.2018 0.2018 ( 4419 PWs) bands (ev): -21.7507 -21.7507 -17.5675 -17.5675 -17.4761 -17.4761 -17.4729 -17.4729 -12.2965 -12.2965 -12.2961 -12.2961 -9.8010 -9.8010 -9.7253 -9.7253 -9.7252 -9.7252 -6.4200 -6.4200 -5.5500 -5.5500 -5.5368 -5.5368 -2.6560 -2.6560 0.0024 0.0024 0.1946 0.1946 0.7492 0.7492 1.1235 1.1235 1.1410 1.1410 1.3463 1.3463 1.3822 1.3822 1.3841 1.3841 2.3589 2.3589 8.8304 8.8304 9.4923 9.4923 10.1820 10.1820 11.2376 11.2376 k = 0.2105 0.2105 0.2105 ( 4416 PWs) bands (ev): -21.7504 -21.7504 -17.5627 -17.5627 -17.4749 -17.4749 -17.4715 -17.4715 -12.3002 -12.3002 -12.2999 -12.2999 -9.8016 -9.8016 -9.7325 -9.7325 -9.7324 -9.7324 -6.4211 -6.4211 -5.5516 -5.5516 -5.5380 -5.5380 -2.7302 -2.7302 0.0472 0.0472 0.2346 0.2346 0.7561 0.7561 1.1134 1.1134 1.1312 1.1312 1.3521 1.3521 1.3875 1.3875 1.3915 1.3915 2.4606 2.4606 8.7901 8.7901 9.4798 9.4798 10.1276 10.1276 11.2888 11.2888 k = 0.2193 0.2193 0.2193 ( 4422 PWs) bands (ev): -21.7501 -21.7501 -17.5578 -17.5578 -17.4738 -17.4738 -17.4701 -17.4701 -12.3041 -12.3041 -12.3037 -12.3037 -9.8023 -9.8023 -9.7398 -9.7398 -9.7397 -9.7397 -6.4223 -6.4223 -5.5533 -5.5533 -5.5394 -5.5394 -2.8028 -2.8028 0.0932 0.0932 0.2754 0.2754 0.7623 0.7623 1.1034 1.1034 1.1214 1.1214 1.3582 1.3582 1.3930 1.3930 1.3991 1.3991 2.5637 2.5637 8.7431 8.7431 9.4707 9.4707 10.0694 10.0694 11.3405 11.3405 k = 0.2281 0.2281 0.2281 ( 4428 PWs) bands (ev): -21.7498 -21.7498 -17.5529 -17.5529 -17.4726 -17.4726 -17.4687 -17.4687 -12.3080 -12.3080 -12.3076 -12.3076 -9.8031 -9.8031 -9.7472 -9.7472 -9.7470 -9.7470 -6.4236 -6.4236 -5.5550 -5.5550 -5.5410 -5.5410 -2.8735 -2.8735 0.1400 0.1400 0.3170 0.3170 0.7678 0.7678 1.0935 1.0935 1.1117 1.1117 1.3644 1.3644 1.3987 1.3987 1.4067 1.4067 2.6679 2.6679 8.6901 8.6901 9.4640 9.4640 10.0079 10.0079 11.3924 11.3924 k = 0.2368 0.2368 0.2368 ( 4422 PWs) bands (ev): -21.7494 -21.7494 -17.5478 -17.5478 -17.4714 -17.4714 -17.4672 -17.4672 -12.3119 -12.3119 -12.3115 -12.3115 -9.8038 -9.8038 -9.7545 -9.7545 -9.7543 -9.7543 -6.4250 -6.4250 -5.5568 -5.5568 -5.5427 -5.5427 -2.9426 -2.9426 0.1878 0.1878 0.3593 0.3593 0.7730 0.7730 1.0838 1.0838 1.1022 1.1022 1.3707 1.3707 1.4046 1.4046 1.4145 1.4145 2.7728 2.7728 8.6319 8.6319 9.4587 9.4587 9.9435 9.9435 11.4441 11.4441 k = 0.2456 0.2456 0.2456 ( 4419 PWs) bands (ev): -21.7491 -21.7491 -17.5427 -17.5427 -17.4702 -17.4702 -17.4658 -17.4658 -12.3158 -12.3158 -12.3155 -12.3155 -9.8045 -9.8045 -9.7618 -9.7618 -9.7616 -9.7616 -6.4264 -6.4264 -5.5586 -5.5586 -5.5446 -5.5446 -3.0097 -3.0097 0.2363 0.2363 0.4022 0.4022 0.7780 0.7780 1.0742 1.0742 1.0928 1.0928 1.3772 1.3772 1.4106 1.4106 1.4223 1.4223 2.8782 2.8782 8.5693 8.5693 9.4538 9.4538 9.8769 9.8769 11.4949 11.4949 k = 0.2544 0.2544 0.2544 ( 4413 PWs) bands (ev): -21.7489 -21.7489 -17.5376 -17.5376 -17.4689 -17.4689 -17.4643 -17.4643 -12.3198 -12.3198 -12.3195 -12.3195 -9.8052 -9.8052 -9.7691 -9.7691 -9.7688 -9.7688 -6.4279 -6.4279 -5.5605 -5.5605 -5.5466 -5.5466 -3.0750 -3.0750 0.2854 0.2854 0.4455 0.4455 0.7830 0.7830 1.0649 1.0649 1.0836 1.0836 1.3839 1.3839 1.4169 1.4169 1.4301 1.4301 2.9838 2.9838 8.5029 8.5029 9.4483 9.4483 9.8083 9.8083 11.5437 11.5437 k = 0.2632 0.2632 0.2632 ( 4407 PWs) bands (ev): -21.7486 -21.7486 -17.5325 -17.5325 -17.4677 -17.4677 -17.4628 -17.4628 -12.3238 -12.3238 -12.3234 -12.3234 -9.8059 -9.8059 -9.7763 -9.7763 -9.7760 -9.7760 -6.4295 -6.4295 -5.5625 -5.5625 -5.5488 -5.5488 -3.1384 -3.1384 0.3350 0.3350 0.4891 0.4891 0.7881 0.7881 1.0558 1.0558 1.0747 1.0747 1.3907 1.3907 1.4233 1.4233 1.4380 1.4380 3.0895 3.0895 8.4335 8.4335 9.4413 9.4413 9.7382 9.7382 11.5884 11.5884 k = 0.2719 0.2719 0.2719 ( 4419 PWs) bands (ev): -21.7483 -21.7483 -17.5274 -17.5274 -17.4665 -17.4665 -17.4614 -17.4614 -12.3277 -12.3277 -12.3274 -12.3274 -9.8067 -9.8067 -9.7835 -9.7835 -9.7832 -9.7832 -6.4312 -6.4312 -5.5645 -5.5645 -5.5511 -5.5511 -3.1998 -3.1998 0.3848 0.3848 0.5328 0.5328 0.7933 0.7933 1.0471 1.0471 1.0661 1.0661 1.3976 1.3976 1.4298 1.4298 1.4459 1.4459 3.1950 3.1950 8.3616 8.3616 9.4319 9.4319 9.6669 9.6669 11.6260 11.6260 k = 0.2807 0.2807 0.2807 ( 4416 PWs) bands (ev): -21.7480 -21.7480 -17.5223 -17.5223 -17.4653 -17.4653 -17.4599 -17.4599 -12.3317 -12.3317 -12.3314 -12.3314 -9.8074 -9.8074 -9.7905 -9.7905 -9.7902 -9.7902 -6.4329 -6.4329 -5.5666 -5.5666 -5.5535 -5.5535 -3.2591 -3.2591 0.4348 0.4348 0.5766 0.5766 0.7988 0.7988 1.0387 1.0387 1.0578 1.0578 1.4046 1.4046 1.4365 1.4365 1.4537 1.4537 3.3001 3.3001 8.2877 8.2877 9.4193 9.4193 9.5950 9.5950 11.6516 11.6516 k = 0.2895 0.2895 0.2895 ( 4416 PWs) bands (ev): -21.7477 -21.7477 -17.5172 -17.5172 -17.4640 -17.4640 -17.4585 -17.4585 -12.3356 -12.3356 -12.3353 -12.3353 -9.8082 -9.8082 -9.7975 -9.7975 -9.7971 -9.7971 -6.4346 -6.4346 -5.5687 -5.5687 -5.5560 -5.5560 -3.3165 -3.3165 0.4847 0.4847 0.6201 0.6201 0.8046 0.8046 1.0307 1.0307 1.0499 1.0499 1.4117 1.4117 1.4433 1.4433 1.4614 1.4614 3.4047 3.4047 8.2122 8.2122 9.4026 9.4026 9.5227 9.5227 11.6604 11.6604 k = 0.2982 0.2982 0.2982 ( 4416 PWs) bands (ev): -21.7475 -21.7475 -17.5122 -17.5122 -17.4628 -17.4628 -17.4571 -17.4571 -12.3395 -12.3395 -12.3392 -12.3392 -9.8089 -9.8089 -9.8043 -9.8043 -9.8039 -9.8039 -6.4364 -6.4364 -5.5708 -5.5708 -5.5586 -5.5586 -3.3717 -3.3717 0.5344 0.5344 0.6633 0.6633 0.8107 0.8107 1.0233 1.0233 1.0424 1.0424 1.4188 1.4188 1.4502 1.4502 1.4691 1.4691 3.5086 3.5086 8.1356 8.1356 9.3813 9.3813 9.4503 9.4503 11.6515 11.6515 k = 0.3070 0.3070 0.3070 ( 4416 PWs) bands (ev): -21.7472 -21.7472 -17.5073 -17.5073 -17.4616 -17.4616 -17.4557 -17.4557 -12.3433 -12.3433 -12.3430 -12.3430 -9.8109 -9.8109 -9.8106 -9.8106 -9.8096 -9.8096 -6.4382 -6.4382 -5.5729 -5.5729 -5.5612 -5.5612 -3.4249 -3.4249 0.5834 0.5834 0.7059 0.7059 0.8173 0.8173 1.0164 1.0164 1.0354 1.0354 1.4260 1.4260 1.4572 1.4572 1.4767 1.4767 3.6116 3.6116 8.0583 8.0583 9.3548 9.3548 9.3782 9.3782 11.6302 11.6302 k = 0.3158 0.3158 0.3158 ( 4416 PWs) bands (ev): -21.7470 -21.7470 -17.5025 -17.5025 -17.4604 -17.4604 -17.4543 -17.4543 -12.3470 -12.3470 -12.3468 -12.3468 -9.8174 -9.8174 -9.8171 -9.8171 -9.8103 -9.8103 -6.4400 -6.4400 -5.5750 -5.5750 -5.5639 -5.5639 -3.4758 -3.4758 0.6315 0.6315 0.7475 0.7475 0.8243 0.8243 1.0103 1.0103 1.0290 1.0290 1.4333 1.4333 1.4643 1.4643 1.4841 1.4841 3.7135 3.7135 7.9806 7.9806 9.3067 9.3067 9.3228 9.3228 11.6040 11.6040 k = 0.3246 0.3246 0.3246 ( 4428 PWs) bands (ev): -21.7467 -21.7467 -17.4977 -17.4977 -17.4592 -17.4592 -17.4530 -17.4530 -12.3507 -12.3507 -12.3505 -12.3505 -9.8237 -9.8237 -9.8234 -9.8234 -9.8111 -9.8111 -6.4418 -6.4418 -5.5771 -5.5771 -5.5667 -5.5667 -3.5246 -3.5246 0.6782 0.6782 0.7878 0.7878 0.8321 0.8321 1.0053 1.0053 1.0234 1.0234 1.4405 1.4405 1.4714 1.4714 1.4914 1.4914 3.8141 3.8141 7.9028 7.9028 9.2362 9.2362 9.2853 9.2853 11.5790 11.5790 k = 0.3333 0.3333 0.3333 ( 4434 PWs) bands (ev): -21.7465 -21.7465 -17.4931 -17.4931 -17.4580 -17.4580 -17.4517 -17.4517 -12.3543 -12.3543 -12.3541 -12.3541 -9.8298 -9.8298 -9.8295 -9.8295 -9.8118 -9.8118 -6.4436 -6.4436 -5.5792 -5.5792 -5.5695 -5.5695 -3.5712 -3.5712 0.7226 0.7226 0.8260 0.8260 0.8409 0.8409 1.0019 1.0019 1.0187 1.0187 1.4478 1.4478 1.4785 1.4785 1.4985 1.4985 3.9133 3.9133 7.8253 7.8253 9.1668 9.1668 9.2425 9.2425 11.5590 11.5590 k = 0.3421 0.3421 0.3421 ( 4434 PWs) bands (ev): -21.7463 -21.7463 -17.4887 -17.4887 -17.4568 -17.4568 -17.4504 -17.4504 -12.3577 -12.3577 -12.3575 -12.3575 -9.8357 -9.8357 -9.8354 -9.8354 -9.8124 -9.8124 -6.4454 -6.4454 -5.5813 -5.5813 -5.5722 -5.5722 -3.6156 -3.6156 0.7633 0.7633 0.8515 0.8515 0.8609 0.8609 1.0011 1.0011 1.0155 1.0155 1.4551 1.4551 1.4857 1.4857 1.5055 1.5055 4.0109 4.0109 7.7483 7.7483 9.0990 9.0990 9.1946 9.1946 11.5462 11.5462 k = 0.3509 0.3509 0.3509 ( 4428 PWs) bands (ev): -21.7461 -21.7461 -17.4844 -17.4844 -17.4557 -17.4557 -17.4491 -17.4491 -12.3611 -12.3611 -12.3609 -12.3609 -9.8413 -9.8413 -9.8410 -9.8410 -9.8131 -9.8131 -6.4472 -6.4472 -5.5833 -5.5833 -5.5750 -5.5750 -3.6577 -3.6577 0.7978 0.7978 0.8655 0.8655 0.8906 0.8906 1.0049 1.0049 1.0143 1.0143 1.4623 1.4623 1.4929 1.4929 1.5122 1.5122 4.1066 4.1066 7.6721 7.6721 9.0329 9.0329 9.1424 9.1424 11.5413 11.5413 k = 0.3596 0.3596 0.3596 ( 4428 PWs) bands (ev): -21.7459 -21.7459 -17.4803 -17.4803 -17.4545 -17.4545 -17.4480 -17.4480 -12.3643 -12.3643 -12.3641 -12.3641 -9.8467 -9.8467 -9.8464 -9.8464 -9.8138 -9.8138 -6.4490 -6.4490 -5.5853 -5.5853 -5.5777 -5.5777 -3.6974 -3.6974 0.8232 0.8232 0.8844 0.8844 0.9120 0.9120 1.0159 1.0159 1.0166 1.0166 1.4695 1.4695 1.5000 1.5000 1.5187 1.5187 4.2003 4.2003 7.5971 7.5971 8.9689 8.9689 9.0866 9.0866 11.5449 11.5449 k = 0.3684 0.3684 0.3684 ( 4434 PWs) bands (ev): -21.7457 -21.7457 -17.4765 -17.4765 -17.4533 -17.4533 -17.4468 -17.4468 -12.3674 -12.3674 -12.3672 -12.3672 -9.8518 -9.8518 -9.8516 -9.8516 -9.8144 -9.8144 -6.4507 -6.4507 -5.5872 -5.5872 -5.5804 -5.5804 -3.7349 -3.7349 0.8400 0.8400 0.9053 0.9053 0.9241 0.9241 1.0242 1.0242 1.0353 1.0353 1.4767 1.4767 1.5071 1.5071 1.5250 1.5250 4.2918 4.2918 7.5235 7.5235 8.9072 8.9072 9.0281 9.0281 11.5565 11.5565 k = 0.3772 0.3772 0.3772 ( 4434 PWs) bands (ev): -21.7455 -21.7455 -17.4729 -17.4729 -17.4521 -17.4521 -17.4457 -17.4457 -12.3703 -12.3703 -12.3702 -12.3702 -9.8567 -9.8567 -9.8564 -9.8564 -9.8150 -9.8150 -6.4523 -6.4523 -5.5891 -5.5891 -5.5830 -5.5830 -3.7701 -3.7701 0.8517 0.8517 0.9221 0.9221 0.9290 0.9290 1.0395 1.0395 1.0605 1.0605 1.4837 1.4837 1.5142 1.5142 1.5310 1.5310 4.3807 4.3807 7.4517 7.4517 8.8481 8.8481 8.9678 8.9678 11.5758 11.5758 k = 0.3860 0.3860 0.3860 ( 4440 PWs) bands (ev): -21.7453 -21.7453 -17.4695 -17.4695 -17.4509 -17.4509 -17.4447 -17.4447 -12.3731 -12.3731 -12.3730 -12.3730 -9.8613 -9.8613 -9.8610 -9.8610 -9.8156 -9.8156 -6.4539 -6.4539 -5.5909 -5.5909 -5.5855 -5.5855 -3.8029 -3.8029 0.8609 0.8609 0.9299 0.9299 0.9323 0.9323 1.0621 1.0621 1.0882 1.0882 1.4907 1.4907 1.5212 1.5212 1.5367 1.5367 4.4667 4.4667 7.3818 7.3818 8.7918 8.7918 8.9068 8.9068 11.6020 11.6020 k = 0.3947 0.3947 0.3947 ( 4428 PWs) bands (ev): -21.7452 -21.7452 -17.4665 -17.4665 -17.4497 -17.4497 -17.4437 -17.4437 -12.3757 -12.3757 -12.3756 -12.3756 -9.8655 -9.8655 -9.8653 -9.8653 -9.8161 -9.8161 -6.4554 -6.4554 -5.5926 -5.5926 -5.5879 -5.5879 -3.8333 -3.8333 0.8689 0.8689 0.9290 0.9290 0.9372 0.9372 1.0894 1.0894 1.1162 1.1162 1.4976 1.4976 1.5280 1.5280 1.5422 1.5422 4.5497 4.5497 7.3143 7.3143 8.7386 8.7386 8.8460 8.8460 11.6346 11.6346 k = 0.4035 0.4035 0.4035 ( 4434 PWs) bands (ev): -21.7450 -21.7450 -17.4637 -17.4637 -17.4485 -17.4485 -17.4429 -17.4429 -12.3782 -12.3782 -12.3781 -12.3781 -9.8695 -9.8695 -9.8693 -9.8693 -9.8166 -9.8166 -6.4568 -6.4568 -5.5942 -5.5942 -5.5901 -5.5901 -3.8613 -3.8613 0.8759 0.8759 0.9271 0.9271 0.9389 0.9389 1.1183 1.1183 1.1434 1.1434 1.5043 1.5043 1.5348 1.5348 1.5473 1.5473 4.6292 4.6292 7.2495 7.2495 8.6886 8.6886 8.7863 8.7863 11.6725 11.6725 k = 0.4123 0.4123 0.4123 ( 4440 PWs) bands (ev): -21.7449 -21.7449 -17.4613 -17.4613 -17.4472 -17.4472 -17.4420 -17.4420 -12.3804 -12.3804 -12.3804 -12.3804 -9.8732 -9.8732 -9.8730 -9.8730 -9.8171 -9.8171 -6.4582 -6.4582 -5.5957 -5.5957 -5.5923 -5.5923 -3.8870 -3.8870 0.8822 0.8822 0.9249 0.9249 0.9390 0.9390 1.1469 1.1469 1.1691 1.1691 1.5108 1.5108 1.5413 1.5413 1.5522 1.5522 4.7049 4.7049 7.1877 7.1877 8.6422 8.6422 8.7286 8.7286 11.7151 11.7151 k = 0.4211 0.4211 0.4211 ( 4434 PWs) bands (ev): -21.7448 -21.7448 -17.4593 -17.4593 -17.4458 -17.4458 -17.4413 -17.4413 -12.3825 -12.3825 -12.3825 -12.3825 -9.8765 -9.8765 -9.8763 -9.8763 -9.8175 -9.8175 -6.4594 -6.4594 -5.5971 -5.5971 -5.5943 -5.5943 -3.9102 -3.9102 0.8880 0.8880 0.9226 0.9226 0.9383 0.9383 1.1742 1.1742 1.1928 1.1928 1.5171 1.5171 1.5476 1.5476 1.5568 1.5568 4.7762 4.7762 7.1293 7.1293 8.5996 8.5996 8.6737 8.6737 11.7612 11.7612 k = 0.4298 0.4298 0.4298 ( 4446 PWs) bands (ev): -21.7447 -21.7447 -17.4575 -17.4575 -17.4445 -17.4445 -17.4406 -17.4406 -12.3844 -12.3844 -12.3844 -12.3844 -9.8795 -9.8795 -9.8794 -9.8794 -9.8179 -9.8179 -6.4605 -6.4605 -5.5983 -5.5983 -5.5961 -5.5961 -3.9310 -3.9310 0.8931 0.8931 0.9203 0.9203 0.9373 0.9373 1.1993 1.1993 1.2144 1.2144 1.5231 1.5231 1.5536 1.5536 1.5610 1.5610 4.8427 4.8427 7.0747 7.0747 8.5608 8.5608 8.6224 8.6224 11.8099 11.8099 k = 0.4386 0.4386 0.4386 ( 4434 PWs) bands (ev): -21.7446 -21.7446 -17.4561 -17.4561 -17.4431 -17.4431 -17.4400 -17.4400 -12.3860 -12.3860 -12.3860 -12.3860 -9.8821 -9.8821 -9.8820 -9.8820 -9.8183 -9.8183 -6.4615 -6.4615 -5.5994 -5.5994 -5.5977 -5.5977 -3.9494 -3.9494 0.8975 0.8975 0.9182 0.9182 0.9363 0.9363 1.2220 1.2220 1.2336 1.2336 1.5287 1.5287 1.5592 1.5592 1.5650 1.5650 4.9038 4.9038 7.0245 7.0245 8.5262 8.5262 8.5754 8.5754 11.8601 11.8601 k = 0.4474 0.4474 0.4474 ( 4437 PWs) bands (ev): -21.7445 -21.7445 -17.4550 -17.4550 -17.4419 -17.4419 -17.4394 -17.4394 -12.3875 -12.3875 -12.3875 -12.3875 -9.8845 -9.8845 -9.8844 -9.8844 -9.8186 -9.8186 -6.4624 -6.4624 -5.6004 -5.6004 -5.5991 -5.5991 -3.9654 -3.9654 0.9014 0.9014 0.9163 0.9163 0.9354 0.9354 1.2418 1.2418 1.2504 1.2504 1.5337 1.5337 1.5644 1.5644 1.5686 1.5686 4.9589 4.9589 6.9792 6.9792 8.4958 8.4958 8.5333 8.5333 11.9103 11.9103 k = 0.4561 0.4561 0.4561 ( 4431 PWs) bands (ev): -21.7445 -21.7445 -17.4541 -17.4541 -17.4408 -17.4408 -17.4390 -17.4390 -12.3888 -12.3888 -12.3887 -12.3887 -9.8864 -9.8864 -9.8864 -9.8864 -9.8189 -9.8189 -6.4632 -6.4632 -5.6013 -5.6013 -5.6004 -5.6004 -3.9789 -3.9789 0.9045 0.9045 0.9147 0.9147 0.9346 0.9346 1.2587 1.2587 1.2647 1.2647 1.5382 1.5382 1.5690 1.5690 1.5719 1.5719 5.0073 5.0073 6.9393 6.9393 8.4698 8.4698 8.4967 8.4967 11.9590 11.9590 k = 0.4649 0.4649 0.4649 ( 4440 PWs) bands (ev): -21.7444 -21.7444 -17.4534 -17.4534 -17.4398 -17.4398 -17.4386 -17.4386 -12.3898 -12.3898 -12.3898 -12.3898 -9.8881 -9.8881 -9.8880 -9.8880 -9.8191 -9.8191 -6.4638 -6.4638 -5.6020 -5.6020 -5.6014 -5.6014 -3.9899 -3.9899 0.9069 0.9069 0.9133 0.9133 0.9341 0.9341 1.2725 1.2725 1.2763 1.2763 1.5420 1.5420 1.5729 1.5729 1.5747 1.5747 5.0482 5.0482 6.9056 6.9056 8.4484 8.4484 8.4660 8.4660 12.0042 12.0042 k = 0.4737 0.4737 0.4737 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4528 -17.4528 -17.4390 -17.4390 -17.4383 -17.4383 -12.3906 -12.3906 -12.3905 -12.3905 -9.8893 -9.8893 -9.8893 -9.8893 -9.8192 -9.8192 -6.4643 -6.4643 -5.6025 -5.6025 -5.6022 -5.6022 -3.9985 -3.9985 0.9087 0.9087 0.9122 0.9122 0.9338 0.9338 1.2833 1.2833 1.2854 1.2854 1.5450 1.5450 1.5761 1.5761 1.5771 1.5771 5.0809 5.0809 6.8785 6.8785 8.4316 8.4316 8.4417 8.4417 12.0436 12.0436 k = 0.4825 0.4825 0.4825 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4525 -17.4525 -17.4384 -17.4384 -17.4381 -17.4381 -12.3911 -12.3911 -12.3911 -12.3911 -9.8902 -9.8902 -9.8902 -9.8902 -9.8194 -9.8194 -6.4646 -6.4646 -5.6029 -5.6029 -5.6028 -5.6028 -4.0047 -4.0047 0.9099 0.9099 0.9115 0.9115 0.9337 0.9337 1.2909 1.2909 1.2919 1.2919 1.5472 1.5472 1.5784 1.5784 1.5788 1.5788 5.1048 5.1048 6.8586 6.8586 8.4196 8.4196 8.4241 8.4241 12.0745 12.0745 k = 0.4912 0.4912 0.4912 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4523 -17.4523 -17.4380 -17.4380 -17.4380 -17.4380 -12.3915 -12.3915 -12.3915 -12.3915 -9.8907 -9.8907 -9.8907 -9.8907 -9.8194 -9.8194 -6.4648 -6.4648 -5.6031 -5.6031 -5.6031 -5.6031 -4.0084 -4.0084 0.9106 0.9106 0.9110 0.9110 0.9337 0.9337 1.2955 1.2955 1.2958 1.2958 1.5485 1.5485 1.5798 1.5798 1.5799 1.5799 5.1194 5.1194 6.8465 6.8465 8.4123 8.4123 8.4135 8.4135 12.0944 12.0944 k = 0.5000 0.5000 0.5000 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4522 -17.4522 -17.4379 -17.4379 -17.4379 -17.4379 -12.3916 -12.3916 -12.3916 -12.3916 -9.8909 -9.8909 -9.8909 -9.8909 -9.8195 -9.8195 -6.4649 -6.4649 -5.6032 -5.6032 -5.6032 -5.6032 -4.0096 -4.0096 0.9108 0.9108 0.9108 0.9108 0.9337 0.9337 1.2971 1.2971 1.2971 1.2971 1.5489 1.5489 1.5803 1.5803 1.5803 1.5803 5.1243 5.1243 6.8425 6.8425 8.4099 8.4099 8.4099 8.4099 12.1012 12.1012 k = 0.5000 0.5000 0.5000 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4522 -17.4522 -17.4379 -17.4379 -17.4379 -17.4379 -12.3916 -12.3916 -12.3916 -12.3916 -9.8909 -9.8909 -9.8909 -9.8909 -9.8195 -9.8195 -6.4649 -6.4649 -5.6032 -5.6032 -5.6032 -5.6032 -4.0096 -4.0096 0.9108 0.9108 0.9108 0.9108 0.9337 0.9337 1.2971 1.2971 1.2971 1.2971 1.5489 1.5489 1.5803 1.5803 1.5803 1.5803 5.1243 5.1243 6.8425 6.8425 8.4099 8.4099 8.4099 8.4099 12.1012 12.1012 k = 0.4894 0.5000 0.4894 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4523 -17.4523 -17.4380 -17.4380 -17.4379 -17.4379 -12.3915 -12.3915 -12.3914 -12.3914 -9.8908 -9.8908 -9.8906 -9.8906 -9.8194 -9.8194 -6.4648 -6.4648 -5.6032 -5.6032 -5.6031 -5.6031 -4.0084 -4.0084 0.9106 0.9106 0.9110 0.9110 0.9337 0.9337 1.2950 1.2950 1.2964 1.2964 1.5485 1.5485 1.5798 1.5798 1.5800 1.5800 5.1195 5.1195 6.8465 6.8465 8.4119 8.4119 8.4138 8.4138 12.0945 12.0945 k = 0.4787 0.5000 0.4787 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4525 -17.4525 -17.4384 -17.4384 -17.4380 -17.4380 -12.3913 -12.3913 -12.3909 -12.3909 -9.8905 -9.8905 -9.8899 -9.8899 -9.8194 -9.8194 -6.4646 -6.4646 -5.6030 -5.6030 -5.6027 -5.6027 -4.0048 -4.0048 0.9100 0.9100 0.9114 0.9114 0.9337 0.9337 1.2887 1.2887 1.2943 1.2943 1.5472 1.5472 1.5782 1.5782 1.5791 1.5791 5.1053 5.1053 6.8583 6.8583 8.4178 8.4178 8.4254 8.4254 12.0749 12.0749 k = 0.4681 0.5000 0.4681 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4528 -17.4528 -17.4391 -17.4391 -17.4382 -17.4382 -12.3911 -12.3911 -12.3901 -12.3901 -9.8901 -9.8901 -9.8885 -9.8885 -9.8192 -9.8192 -6.4643 -6.4643 -5.6027 -5.6027 -5.6020 -5.6020 -3.9988 -3.9988 0.9088 0.9088 0.9122 0.9122 0.9339 0.9339 1.2783 1.2783 1.2909 1.2909 1.5450 1.5450 1.5757 1.5757 1.5776 1.5776 5.0819 5.0819 6.8776 6.8776 8.4277 8.4277 8.4446 8.4446 12.0441 12.0441 k = 0.4574 0.5000 0.4574 ( 4422 PWs) bands (ev): -21.7444 -21.7444 -17.4534 -17.4534 -17.4399 -17.4399 -17.4384 -17.4384 -12.3907 -12.3907 -12.3889 -12.3889 -9.8895 -9.8895 -9.8867 -9.8867 -9.8191 -9.8191 -6.4638 -6.4638 -5.6023 -5.6023 -5.6011 -5.6011 -3.9903 -3.9903 0.9070 0.9070 0.9132 0.9132 0.9342 0.9342 1.2638 1.2638 1.2861 1.2861 1.5420 1.5420 1.5723 1.5723 1.5756 1.5756 5.0502 5.0502 6.9038 6.9038 8.4415 8.4415 8.4712 8.4712 12.0044 12.0044 k = 0.4468 0.5000 0.4468 ( 4432 PWs) bands (ev): -21.7445 -21.7445 -17.4541 -17.4541 -17.4410 -17.4410 -17.4386 -17.4386 -12.3902 -12.3902 -12.3875 -12.3875 -9.8887 -9.8887 -9.8843 -9.8843 -9.8189 -9.8189 -6.4632 -6.4632 -5.6018 -5.6018 -5.5999 -5.5999 -3.9795 -3.9795 0.9046 0.9046 0.9145 0.9145 0.9348 0.9348 1.2450 1.2450 1.2799 1.2799 1.5380 1.5380 1.5680 1.5680 1.5732 1.5732 5.0109 5.0109 6.9362 6.9362 8.4590 8.4590 8.5049 8.5049 11.9581 11.9581 k = 0.4362 0.5000 0.4362 ( 4432 PWs) bands (ev): -21.7445 -21.7445 -17.4551 -17.4551 -17.4421 -17.4421 -17.4389 -17.4389 -12.3895 -12.3895 -12.3856 -12.3856 -9.8877 -9.8877 -9.8815 -9.8815 -9.8186 -9.8186 -6.4625 -6.4625 -5.6011 -5.6011 -5.5985 -5.5985 -3.9663 -3.9663 0.9015 0.9015 0.9161 0.9161 0.9356 0.9356 1.2223 1.2223 1.2724 1.2724 1.5333 1.5333 1.5630 1.5630 1.5704 1.5704 4.9649 4.9649 6.9740 6.9740 8.4802 8.4802 8.5454 8.5454 11.9075 11.9075 k = 0.4255 0.5000 0.4255 ( 4436 PWs) bands (ev): -21.7446 -21.7446 -17.4563 -17.4563 -17.4435 -17.4435 -17.4392 -17.4392 -12.3888 -12.3888 -12.3835 -12.3835 -9.8865 -9.8865 -9.8781 -9.8781 -9.8183 -9.8183 -6.4616 -6.4616 -5.6004 -5.6004 -5.5969 -5.5969 -3.9507 -3.9507 0.8978 0.8978 0.9179 0.9179 0.9368 0.9368 1.1955 1.1955 1.2635 1.2635 1.5277 1.5277 1.5572 1.5572 1.5674 1.5674 4.9131 4.9131 7.0164 7.0164 8.5050 8.5050 8.5924 8.5924 11.8542 11.8542 k = 0.4149 0.5000 0.4149 ( 4432 PWs) bands (ev): -21.7447 -21.7447 -17.4578 -17.4578 -17.4448 -17.4448 -17.4395 -17.4395 -12.3880 -12.3880 -12.3811 -12.3811 -9.8852 -9.8852 -9.8742 -9.8742 -9.8180 -9.8180 -6.4606 -6.4606 -5.5996 -5.5996 -5.5950 -5.5950 -3.9327 -3.9327 0.8935 0.8935 0.9198 0.9198 0.9382 0.9382 1.1650 1.1650 1.2534 1.2534 1.5215 1.5215 1.5508 1.5508 1.5641 1.5641 4.8563 4.8563 7.0627 7.0627 8.5331 8.5331 8.6453 8.6453 11.7999 11.7999 k = 0.4043 0.5000 0.4043 ( 4432 PWs) bands (ev): -21.7448 -21.7448 -17.4597 -17.4597 -17.4462 -17.4462 -17.4399 -17.4399 -12.3871 -12.3871 -12.3785 -12.3785 -9.8838 -9.8838 -9.8699 -9.8699 -9.8176 -9.8176 -6.4595 -6.4595 -5.5986 -5.5986 -5.5930 -5.5930 -3.9124 -3.9124 0.8885 0.8885 0.9219 0.9219 0.9397 0.9397 1.1310 1.1310 1.2420 1.2420 1.5146 1.5146 1.5437 1.5437 1.5606 1.5606 4.7953 4.7953 7.1122 7.1122 8.5644 8.5644 8.7039 8.7039 11.7458 11.7458 k = 0.3936 0.5000 0.3936 ( 4438 PWs) bands (ev): -21.7449 -21.7449 -17.4620 -17.4620 -17.4476 -17.4476 -17.4402 -17.4402 -12.3860 -12.3860 -12.3755 -12.3755 -9.8822 -9.8822 -9.8651 -9.8651 -9.8171 -9.8171 -6.4583 -6.4583 -5.5976 -5.5976 -5.5907 -5.5907 -3.8898 -3.8898 0.8831 0.8831 0.9240 0.9240 0.9413 0.9413 1.0937 1.0937 1.2295 1.2295 1.5071 1.5071 1.5361 1.5361 1.5568 1.5568 4.7309 4.7309 7.1641 7.1641 8.5988 8.5988 8.7675 8.7675 11.6928 11.6928 k = 0.3830 0.5000 0.3830 ( 4438 PWs) bands (ev): -21.7450 -21.7450 -17.4647 -17.4647 -17.4489 -17.4489 -17.4405 -17.4405 -12.3849 -12.3849 -12.3723 -12.3723 -9.8804 -9.8804 -9.8599 -9.8599 -9.8167 -9.8167 -6.4571 -6.4571 -5.5965 -5.5965 -5.5883 -5.5883 -3.8649 -3.8649 0.8771 0.8771 0.9259 0.9259 0.9428 0.9428 1.0537 1.0537 1.2159 1.2159 1.4992 1.4992 1.5279 1.5279 1.5528 1.5528 4.6639 4.6639 7.2180 7.2180 8.6359 8.6359 8.8358 8.8358 11.6418 11.6418 k = 0.3723 0.5000 0.3723 ( 4450 PWs) bands (ev): -21.7452 -21.7452 -17.4677 -17.4677 -17.4503 -17.4503 -17.4409 -17.4409 -12.3838 -12.3838 -12.3689 -12.3689 -9.8786 -9.8786 -9.8542 -9.8542 -9.8162 -9.8162 -6.4557 -6.4557 -5.5953 -5.5953 -5.5857 -5.5857 -3.8377 -3.8377 0.8704 0.8704 0.9270 0.9270 0.9441 0.9441 1.0119 1.0119 1.2015 1.2015 1.4908 1.4908 1.5192 1.5192 1.5485 1.5485 4.5947 4.5947 7.2731 7.2731 8.6757 8.6757 8.9083 8.9083 11.5935 11.5935 k = 0.3617 0.5000 0.3617 ( 4450 PWs) bands (ev): -21.7453 -21.7453 -17.4710 -17.4710 -17.4516 -17.4516 -17.4412 -17.4412 -12.3825 -12.3825 -12.3652 -12.3652 -9.8766 -9.8766 -9.8482 -9.8482 -9.8157 -9.8157 -6.4542 -6.4542 -5.5940 -5.5940 -5.5830 -5.5830 -3.8082 -3.8082 0.8629 0.8629 0.9248 0.9248 0.9452 0.9452 0.9712 0.9712 1.1866 1.1866 1.4820 1.4820 1.5102 1.5102 1.5439 1.5439 4.5239 4.5239 7.3289 7.3289 8.7178 8.7178 8.9845 8.9845 11.5486 11.5486 k = 0.3511 0.5000 0.3511 ( 4450 PWs) bands (ev): -21.7454 -21.7454 -17.4745 -17.4745 -17.4530 -17.4530 -17.4415 -17.4415 -12.3812 -12.3812 -12.3614 -12.3614 -9.8745 -9.8745 -9.8417 -9.8417 -9.8151 -9.8151 -6.4527 -6.4527 -5.5927 -5.5927 -5.5801 -5.5801 -3.7766 -3.7766 0.8529 0.8529 0.9071 0.9071 0.9415 0.9415 0.9496 0.9496 1.1716 1.1716 1.4729 1.4729 1.5007 1.5007 1.5391 1.5391 4.4521 4.4521 7.3850 7.3850 8.7621 8.7621 9.0640 9.0640 11.5076 11.5076 k = 0.3404 0.5000 0.3404 ( 4454 PWs) bands (ev): -21.7456 -21.7456 -17.4784 -17.4784 -17.4543 -17.4543 -17.4417 -17.4417 -12.3798 -12.3798 -12.3573 -12.3573 -9.8723 -9.8723 -9.8349 -9.8349 -9.8145 -9.8145 -6.4511 -6.4511 -5.5913 -5.5913 -5.5772 -5.5772 -3.7427 -3.7427 0.8339 0.8339 0.8755 0.8755 0.9342 0.9342 0.9508 0.9508 1.1570 1.1570 1.4634 1.4634 1.4910 1.4910 1.5340 1.5340 4.3796 4.3796 7.4406 7.4406 8.8082 8.8082 9.1463 9.1463 11.4711 11.4711 k = 0.3298 0.5000 0.3298 ( 4442 PWs) bands (ev): -21.7458 -21.7458 -17.4824 -17.4824 -17.4557 -17.4557 -17.4420 -17.4420 -12.3784 -12.3784 -12.3531 -12.3531 -9.8700 -9.8700 -9.8278 -9.8278 -9.8139 -9.8139 -6.4495 -6.4495 -5.5898 -5.5898 -5.5741 -5.5741 -3.7067 -3.7067 0.7953 0.7953 0.8570 0.8570 0.9273 0.9273 0.9539 0.9539 1.1436 1.1436 1.4537 1.4537 1.4810 1.4810 1.5285 1.5285 4.3070 4.3070 7.4954 7.4954 8.8560 8.8560 9.2310 9.2310 11.4396 11.4396 k = 0.3191 0.5000 0.3191 ( 4446 PWs) bands (ev): -21.7460 -21.7460 -17.4867 -17.4867 -17.4571 -17.4571 -17.4422 -17.4422 -12.3769 -12.3769 -12.3487 -12.3487 -9.8677 -9.8677 -9.8204 -9.8204 -9.8132 -9.8132 -6.4478 -6.4478 -5.5883 -5.5883 -5.5710 -5.5710 -3.6686 -3.6686 0.7460 0.7460 0.8467 0.8467 0.9175 0.9175 0.9578 0.9578 1.1321 1.1321 1.4437 1.4437 1.4707 1.4707 1.5228 1.5228 4.2345 4.2345 7.5488 7.5488 8.9052 8.9052 9.3175 9.3175 11.4134 11.4134 k = 0.3085 0.5000 0.3085 ( 4434 PWs) bands (ev): -21.7461 -21.7461 -17.4911 -17.4911 -17.4586 -17.4586 -17.4424 -17.4424 -12.3754 -12.3754 -12.3442 -12.3442 -9.8653 -9.8653 -9.8139 -9.8139 -9.8113 -9.8113 -6.4461 -6.4461 -5.5868 -5.5868 -5.5678 -5.5678 -3.6285 -3.6285 0.6931 0.6931 0.8383 0.8383 0.9038 0.9038 0.9623 0.9623 1.1231 1.1231 1.4335 1.4335 1.4604 1.4604 1.5168 1.5168 4.1626 4.1626 7.6003 7.6003 8.9557 8.9557 9.4056 9.4056 11.3929 11.3929 k = 0.2979 0.5000 0.2979 ( 4438 PWs) bands (ev): -21.7463 -21.7463 -17.4956 -17.4956 -17.4601 -17.4601 -17.4426 -17.4426 -12.3738 -12.3738 -12.3397 -12.3397 -9.8628 -9.8628 -9.8124 -9.8124 -9.8042 -9.8042 -6.4444 -6.4444 -5.5852 -5.5852 -5.5647 -5.5647 -3.5864 -3.5864 0.6387 0.6387 0.8300 0.8300 0.8861 0.8861 0.9671 0.9671 1.1170 1.1170 1.4232 1.4232 1.4499 1.4499 1.5105 1.5105 4.0916 4.0916 7.6495 7.6495 9.0072 9.0072 9.4946 9.4946 11.3786 11.3786 k = 0.2872 0.5000 0.2872 ( 4438 PWs) bands (ev): -21.7465 -21.7465 -17.5002 -17.5002 -17.4616 -17.4616 -17.4427 -17.4427 -12.3723 -12.3723 -12.3350 -12.3350 -9.8603 -9.8603 -9.8116 -9.8116 -9.7960 -9.7960 -6.4426 -6.4426 -5.5836 -5.5836 -5.5615 -5.5615 -3.5423 -3.5423 0.5833 0.5833 0.8201 0.8201 0.8657 0.8657 0.9724 0.9724 1.1138 1.1138 1.4128 1.4128 1.4393 1.4393 1.5038 1.5038 4.0216 4.0216 7.6958 7.6958 9.0595 9.0595 9.5842 9.5842 11.3705 11.3705 k = 0.2766 0.5000 0.2766 ( 4438 PWs) bands (ev): -21.7467 -21.7467 -17.5050 -17.5050 -17.4631 -17.4631 -17.4429 -17.4429 -12.3707 -12.3707 -12.3303 -12.3303 -9.8578 -9.8578 -9.8110 -9.8110 -9.7876 -9.7876 -6.4409 -6.4409 -5.5820 -5.5820 -5.5583 -5.5583 -3.4964 -3.4964 0.5275 0.5275 0.8051 0.8051 0.8462 0.8462 0.9780 0.9780 1.1132 1.1132 1.4023 1.4023 1.4288 1.4288 1.4969 1.4969 3.9531 3.9531 7.7389 7.7389 9.1125 9.1125 9.6740 9.6740 11.3690 11.3690 k = 0.2660 0.5000 0.2660 ( 4430 PWs) bands (ev): -21.7469 -21.7469 -17.5097 -17.5097 -17.4646 -17.4646 -17.4430 -17.4430 -12.3691 -12.3691 -12.3255 -12.3255 -9.8553 -9.8553 -9.8103 -9.8103 -9.7790 -9.7790 -6.4391 -6.4391 -5.5804 -5.5804 -5.5551 -5.5551 -3.4487 -3.4487 0.4716 0.4716 0.7808 0.7808 0.8323 0.8323 0.9840 0.9840 1.1147 1.1147 1.3919 1.3919 1.4182 1.4182 1.4897 1.4897 3.8862 3.8862 7.7783 7.7783 9.1660 9.1660 9.7634 9.7634 11.3742 11.3742 k = 0.2553 0.5000 0.2553 ( 4426 PWs) bands (ev): -21.7471 -21.7471 -17.5145 -17.5145 -17.4662 -17.4662 -17.4431 -17.4431 -12.3675 -12.3675 -12.3207 -12.3207 -9.8527 -9.8527 -9.8097 -9.8097 -9.7703 -9.7703 -6.4374 -6.4374 -5.5788 -5.5788 -5.5520 -5.5520 -3.3994 -3.3994 0.4159 0.4159 0.7479 0.7479 0.8235 0.8235 0.9903 0.9903 1.1180 1.1180 1.3816 1.3816 1.4078 1.4078 1.4821 1.4821 3.8212 3.8212 7.8138 7.8138 9.2199 9.2199 9.8520 9.8520 11.3859 11.3859 k = 0.2447 0.5000 0.2447 ( 4434 PWs) bands (ev): -21.7473 -21.7473 -17.5193 -17.5193 -17.4677 -17.4677 -17.4431 -17.4431 -12.3659 -12.3659 -12.3159 -12.3159 -9.8502 -9.8502 -9.8090 -9.8090 -9.7616 -9.7616 -6.4357 -6.4357 -5.5772 -5.5772 -5.5489 -5.5489 -3.3484 -3.3484 0.3605 0.3605 0.7095 0.7095 0.8173 0.8173 0.9969 0.9969 1.1226 1.1226 1.3714 1.3714 1.3974 1.3974 1.4743 1.4743 3.7583 3.7583 7.8451 7.8451 9.2741 9.2741 9.9393 9.9393 11.4041 11.4041 k = 0.2340 0.5000 0.2340 ( 4432 PWs) bands (ev): -21.7475 -21.7475 -17.5241 -17.5241 -17.4693 -17.4693 -17.4432 -17.4432 -12.3643 -12.3643 -12.3112 -12.3112 -9.8477 -9.8477 -9.8084 -9.8084 -9.7527 -9.7527 -6.4340 -6.4340 -5.5756 -5.5756 -5.5459 -5.5459 -3.2959 -3.2959 0.3058 0.3058 0.6671 0.6671 0.8125 0.8125 1.0039 1.0039 1.1283 1.1283 1.3613 1.3613 1.3871 1.3871 1.4662 1.4662 3.6976 3.6976 7.8721 7.8721 9.3284 9.3284 10.0250 10.0250 11.4286 11.4286 k = 0.2234 0.5000 0.2234 ( 4428 PWs) bands (ev): -21.7477 -21.7477 -17.5289 -17.5289 -17.4708 -17.4708 -17.4433 -17.4433 -12.3628 -12.3628 -12.3065 -12.3065 -9.8452 -9.8452 -9.8078 -9.8078 -9.7439 -9.7439 -6.4324 -6.4324 -5.5740 -5.5740 -5.5430 -5.5430 -3.2420 -3.2420 0.2519 0.2519 0.6216 0.6216 0.8085 0.8085 1.0111 1.0111 1.1347 1.1347 1.3516 1.3516 1.3771 1.3771 1.4578 1.4578 3.6393 3.6393 7.8948 7.8948 9.3826 9.3826 10.1085 10.1085 11.4589 11.4589 k = 0.2128 0.5000 0.2128 ( 4420 PWs) bands (ev): -21.7480 -21.7480 -17.5336 -17.5336 -17.4723 -17.4723 -17.4433 -17.4433 -12.3613 -12.3613 -12.3018 -12.3018 -9.8428 -9.8428 -9.8072 -9.8072 -9.7351 -9.7351 -6.4307 -6.4307 -5.5725 -5.5725 -5.5402 -5.5402 -3.1869 -3.1869 0.1990 0.1990 0.5734 0.5734 0.8051 0.8051 1.0187 1.0187 1.1418 1.1418 1.3421 1.3421 1.3672 1.3672 1.4492 1.4492 3.5835 3.5835 7.9131 7.9131 9.4366 9.4366 10.1895 10.1895 11.4945 11.4945 k = 0.2021 0.5000 0.2021 ( 4420 PWs) bands (ev): -21.7482 -21.7482 -17.5382 -17.5382 -17.4738 -17.4738 -17.4433 -17.4433 -12.3598 -12.3598 -12.2973 -12.2973 -9.8404 -9.8404 -9.8066 -9.8066 -9.7264 -9.7264 -6.4292 -6.4292 -5.5710 -5.5710 -5.5374 -5.5374 -3.1307 -3.1307 0.1473 0.1473 0.5230 0.5230 0.8023 0.8023 1.0265 1.0265 1.1492 1.1492 1.3329 1.3329 1.3576 1.3576 1.4403 1.4403 3.5303 3.5303 7.9273 7.9273 9.4902 9.4902 10.2675 10.2675 11.5154 11.5154 k = 0.1915 0.5000 0.1915 ( 4414 PWs) bands (ev): -21.7484 -21.7484 -17.5428 -17.5428 -17.4752 -17.4752 -17.4433 -17.4433 -12.3583 -12.3583 -12.2928 -12.2928 -9.8381 -9.8381 -9.8060 -9.8060 -9.7177 -9.7177 -6.4277 -6.4277 -5.5695 -5.5695 -5.5348 -5.5348 -3.0735 -3.0735 0.0969 0.0969 0.4706 0.4706 0.7999 0.7999 1.0346 1.0346 1.1568 1.1568 1.3242 1.3242 1.3483 1.3483 1.4311 1.4311 3.4798 3.4798 7.9376 7.9376 9.5430 9.5430 10.3421 10.3421 11.4692 11.4692 k = 0.1809 0.5000 0.1809 ( 4414 PWs) bands (ev): -21.7486 -21.7486 -17.5472 -17.5472 -17.4766 -17.4766 -17.4433 -17.4433 -12.3569 -12.3569 -12.2885 -12.2885 -9.8358 -9.8358 -9.8055 -9.8055 -9.7093 -9.7093 -6.4262 -6.4262 -5.5681 -5.5681 -5.5323 -5.5323 -3.0156 -3.0156 0.0480 0.0480 0.4167 0.4167 0.7980 0.7980 1.0431 1.0431 1.1647 1.1647 1.3158 1.3158 1.3392 1.3392 1.4217 1.4217 3.4321 3.4321 7.9442 7.9442 9.5948 9.5948 10.4132 10.4132 11.4249 11.4249 k = 0.1702 0.5000 0.1702 ( 4430 PWs) bands (ev): -21.7488 -21.7488 -17.5514 -17.5514 -17.4780 -17.4780 -17.4433 -17.4433 -12.3556 -12.3556 -12.2844 -12.2844 -9.8337 -9.8337 -9.8050 -9.8050 -9.7011 -9.7011 -6.4248 -6.4248 -5.5668 -5.5668 -5.5299 -5.5299 -2.9571 -2.9571 0.0007 0.0007 0.3616 0.3616 0.7964 0.7964 1.0517 1.0517 1.1725 1.1725 1.3079 1.3079 1.3305 1.3305 1.4121 1.4121 3.3872 3.3872 7.9476 7.9476 9.6453 9.6453 10.4803 10.4803 11.3827 11.3827 k = 0.1596 0.5000 0.1596 ( 4418 PWs) bands (ev): -21.7490 -21.7490 -17.5555 -17.5555 -17.4793 -17.4793 -17.4433 -17.4433 -12.3542 -12.3542 -12.2803 -12.2803 -9.8316 -9.8316 -9.8045 -9.8045 -9.6931 -9.6931 -6.4235 -6.4235 -5.5655 -5.5655 -5.5276 -5.5276 -2.8983 -2.8983 -0.0450 -0.0450 0.3057 0.3057 0.7951 0.7951 1.0607 1.0607 1.1803 1.1803 1.3004 1.3004 1.3222 1.3222 1.4023 1.4023 3.3451 3.3451 7.9481 7.9481 9.6942 9.6942 10.5433 10.5433 11.3427 11.3427 k = 0.1489 0.5000 0.1489 ( 4402 PWs) bands (ev): -21.7491 -21.7491 -17.5595 -17.5595 -17.4806 -17.4806 -17.4432 -17.4432 -12.3530 -12.3530 -12.2765 -12.2765 -9.8296 -9.8296 -9.8040 -9.8040 -9.6854 -9.6854 -6.4223 -6.4223 -5.5643 -5.5643 -5.5255 -5.5255 -2.8394 -2.8394 -0.0890 -0.0890 0.2494 0.2494 0.7942 0.7942 1.0699 1.0699 1.1880 1.1880 1.2935 1.2935 1.3144 1.3144 1.3924 1.3924 3.3059 3.3059 7.9461 7.9461 9.7412 9.7412 10.6021 10.6021 11.3049 11.3049 k = 0.1383 0.5000 0.1383 ( 4406 PWs) bands (ev): -21.7493 -21.7493 -17.5632 -17.5632 -17.4818 -17.4818 -17.4432 -17.4432 -12.3518 -12.3518 -12.2729 -12.2729 -9.8277 -9.8277 -9.8036 -9.8036 -9.6780 -9.6780 -6.4211 -6.4211 -5.5631 -5.5631 -5.5235 -5.5235 -2.7808 -2.7808 -0.1311 -0.1311 0.1933 0.1933 0.7934 0.7934 1.0793 1.0793 1.1955 1.1955 1.2870 1.2870 1.3069 1.3069 1.3822 1.3822 3.2696 3.2696 7.9421 7.9421 9.7859 9.7859 10.6566 10.6566 11.2694 11.2694 k = 0.1277 0.5000 0.1277 ( 4414 PWs) bands (ev): -21.7495 -21.7495 -17.5667 -17.5667 -17.4829 -17.4829 -17.4432 -17.4432 -12.3507 -12.3507 -12.2695 -12.2695 -9.8259 -9.8259 -9.8032 -9.8032 -9.6710 -9.6710 -6.4200 -6.4200 -5.5621 -5.5621 -5.5216 -5.5216 -2.7229 -2.7229 -0.1715 -0.1715 0.1380 0.1380 0.7929 0.7929 1.0889 1.0889 1.2026 1.2026 1.2810 1.2810 1.2999 1.2999 1.3720 1.3720 3.2360 3.2360 7.9364 7.9364 9.8281 9.8281 10.7068 10.7068 11.2362 11.2362 k = 0.1170 0.5000 0.1170 ( 4418 PWs) bands (ev): -21.7496 -21.7496 -17.5700 -17.5700 -17.4840 -17.4840 -17.4431 -17.4431 -12.3497 -12.3497 -12.2663 -12.2663 -9.8243 -9.8243 -9.8028 -9.8028 -9.6644 -9.6644 -6.4190 -6.4190 -5.5611 -5.5611 -5.5199 -5.5199 -2.6659 -2.6659 -0.2101 -0.2101 0.0840 0.0840 0.7925 0.7925 1.0988 1.0988 1.2094 1.2094 1.2755 1.2755 1.2935 1.2935 1.3617 1.3617 3.2053 3.2053 7.9296 7.9296 9.8674 9.8674 10.7526 10.7526 11.2054 11.2054 k = 0.1064 0.5000 0.1064 ( 4414 PWs) bands (ev): -21.7498 -21.7498 -17.5731 -17.5731 -17.4850 -17.4850 -17.4431 -17.4431 -12.3487 -12.3487 -12.2633 -12.2633 -9.8227 -9.8227 -9.8024 -9.8024 -9.6582 -9.6582 -6.4181 -6.4181 -5.5602 -5.5602 -5.5184 -5.5184 -2.6104 -2.6104 -0.2469 -0.2469 0.0321 0.0321 0.7923 0.7923 1.1088 1.1088 1.2157 1.2157 1.2705 1.2705 1.2876 1.2876 1.3513 1.3513 3.1774 3.1774 7.9220 7.9220 9.9037 9.9037 10.7943 10.7943 11.1771 11.1771 k = 0.0957 0.5000 0.0957 ( 4414 PWs) bands (ev): -21.7499 -21.7499 -17.5759 -17.5759 -17.4859 -17.4859 -17.4430 -17.4430 -12.3478 -12.3478 -12.2606 -12.2606 -9.8213 -9.8213 -9.8021 -9.8021 -9.6525 -9.6525 -6.4172 -6.4172 -5.5593 -5.5593 -5.5169 -5.5169 -2.5570 -2.5570 -0.2820 -0.2820 -0.0171 -0.0171 0.7922 0.7922 1.1189 1.1189 1.2215 1.2215 1.2659 1.2659 1.2823 1.2823 1.3410 1.3410 3.1523 3.1523 7.9139 7.9139 9.9367 9.9367 10.8319 10.8319 11.1514 11.1514 k = 0.0851 0.5000 0.0851 ( 4410 PWs) bands (ev): -21.7500 -21.7500 -17.5784 -17.5784 -17.4867 -17.4867 -17.4430 -17.4430 -12.3470 -12.3470 -12.2581 -12.2581 -9.8201 -9.8201 -9.8018 -9.8018 -9.6473 -9.6473 -6.4164 -6.4164 -5.5586 -5.5586 -5.5157 -5.5157 -2.5061 -2.5061 -0.3153 -0.3153 -0.0626 -0.0626 0.7922 0.7922 1.1292 1.1292 1.2266 1.2266 1.2617 1.2617 1.2776 1.2776 1.3308 1.3308 3.1299 3.1299 7.9058 7.9058 9.9663 9.9663 10.8654 10.8654 11.1282 11.1282 k = 0.0745 0.5000 0.0745 ( 4418 PWs) bands (ev): -21.7502 -21.7502 -17.5807 -17.5807 -17.4874 -17.4874 -17.4429 -17.4429 -12.3464 -12.3464 -12.2559 -12.2559 -9.8189 -9.8189 -9.8016 -9.8016 -9.6427 -9.6427 -6.4158 -6.4158 -5.5579 -5.5579 -5.5145 -5.5145 -2.4585 -2.4585 -0.3468 -0.3468 -0.1039 -0.1039 0.7922 0.7922 1.1395 1.1395 1.2309 1.2309 1.2578 1.2578 1.2737 1.2737 1.3209 1.3209 3.1102 3.1102 7.8979 7.8979 9.9924 9.9924 10.8949 10.8949 11.1076 11.1076 k = 0.0638 0.5000 0.0638 ( 4414 PWs) bands (ev): -21.7502 -21.7502 -17.5827 -17.5827 -17.4881 -17.4881 -17.4429 -17.4429 -12.3457 -12.3457 -12.2540 -12.2540 -9.8179 -9.8179 -9.8013 -9.8013 -9.6386 -9.6386 -6.4152 -6.4152 -5.5574 -5.5574 -5.5136 -5.5136 -2.4149 -2.4149 -0.3761 -0.3761 -0.1403 -0.1403 0.7923 0.7923 1.1499 1.1499 1.2344 1.2344 1.2540 1.2540 1.2705 1.2705 1.3114 1.3114 3.0932 3.0932 7.8905 7.8905 10.0151 10.0151 10.9206 10.9206 11.0897 11.0897 k = 0.0532 0.5000 0.0532 ( 4420 PWs) bands (ev): -21.7503 -21.7503 -17.5844 -17.5844 -17.4886 -17.4886 -17.4429 -17.4429 -12.3452 -12.3452 -12.2524 -12.2524 -9.8171 -9.8171 -9.8012 -9.8012 -9.6351 -9.6351 -6.4147 -6.4147 -5.5569 -5.5569 -5.5127 -5.5127 -2.3761 -2.3761 -0.4028 -0.4028 -0.1713 -0.1713 0.7923 0.7923 1.1601 1.1601 1.2369 1.2369 1.2502 1.2502 1.2682 1.2682 1.3025 1.3025 3.0789 3.0789 7.8838 7.8838 10.0341 10.0341 10.9423 10.9423 11.0745 11.0745 k = 0.0426 0.5000 0.0426 ( 4432 PWs) bands (ev): -21.7504 -21.7504 -17.5858 -17.5858 -17.4891 -17.4891 -17.4428 -17.4428 -12.3448 -12.3448 -12.2511 -12.2511 -9.8164 -9.8164 -9.8010 -9.8010 -9.6322 -9.6322 -6.4143 -6.4143 -5.5565 -5.5565 -5.5121 -5.5121 -2.3429 -2.3429 -0.4264 -0.4264 -0.1967 -0.1967 0.7924 0.7924 1.1702 1.1702 1.2385 1.2385 1.2461 1.2461 1.2669 1.2669 1.2946 1.2946 3.0672 3.0672 7.8780 7.8780 10.0497 10.0497 10.9601 10.9601 11.0620 11.0620 k = 0.0319 0.5000 0.0319 ( 4432 PWs) bands (ev): -21.7505 -21.7505 -17.5869 -17.5869 -17.4894 -17.4894 -17.4428 -17.4428 -12.3445 -12.3445 -12.2500 -12.2500 -9.8159 -9.8159 -9.8009 -9.8009 -9.6299 -9.6299 -6.4140 -6.4140 -5.5562 -5.5562 -5.5115 -5.5115 -2.3160 -2.3160 -0.4459 -0.4459 -0.2163 -0.2163 0.7925 0.7925 1.1798 1.1798 1.2393 1.2393 1.2416 1.2416 1.2663 1.2663 1.2881 1.2881 3.0581 3.0581 7.8734 7.8734 10.0617 10.0617 10.9740 10.9740 11.0523 11.0523 k = 0.0213 0.5000 0.0213 ( 4442 PWs) bands (ev): -21.7505 -21.7505 -17.5877 -17.5877 -17.4897 -17.4897 -17.4428 -17.4428 -12.3442 -12.3442 -12.2493 -12.2493 -9.8155 -9.8155 -9.8008 -9.8008 -9.6283 -9.6283 -6.4137 -6.4137 -5.5560 -5.5560 -5.5112 -5.5112 -2.2962 -2.2962 -0.4606 -0.4606 -0.2302 -0.2302 0.7926 0.7926 1.1886 1.1886 1.2362 1.2362 1.2400 1.2400 1.2661 1.2661 1.2832 1.2832 3.0516 3.0516 7.8700 7.8700 10.0702 10.0702 10.9839 10.9839 11.0453 11.0453 k = 0.0106 0.5000 0.0106 ( 4436 PWs) bands (ev): -21.7505 -21.7505 -17.5881 -17.5881 -17.4898 -17.4898 -17.4428 -17.4428 -12.3441 -12.3441 -12.2488 -12.2488 -9.8153 -9.8153 -9.8008 -9.8008 -9.6273 -9.6273 -6.4136 -6.4136 -5.5558 -5.5558 -5.5109 -5.5109 -2.2841 -2.2841 -0.4697 -0.4697 -0.2386 -0.2386 0.7926 0.7926 1.1955 1.1955 1.2316 1.2316 1.2401 1.2401 1.2662 1.2662 1.2803 1.2803 3.0477 3.0477 7.8679 7.8679 10.0754 10.0754 10.9899 10.9899 11.0411 11.0411 k = 0.0000 0.5000-0.0000 ( 4436 PWs) bands (ev): -21.7505 -21.7505 -17.5883 -17.5883 -17.4899 -17.4899 -17.4428 -17.4428 -12.3440 -12.3440 -12.2487 -12.2487 -9.8152 -9.8152 -9.8007 -9.8007 -9.6270 -9.6270 -6.4136 -6.4136 -5.5558 -5.5558 -5.5109 -5.5109 -2.2800 -2.2800 -0.4728 -0.4728 -0.2413 -0.2413 0.7926 0.7926 1.1983 1.1983 1.2295 1.2295 1.2401 1.2401 1.2663 1.2663 1.2793 1.2793 3.0464 3.0464 7.8672 7.8672 10.0771 10.0771 10.9919 10.9919 11.0398 11.0398 k = 0.5000 0.5000-0.0000 ( 4468 PWs) bands (ev): -21.7470 -21.7470 -17.5374 -17.5374 -17.4494 -17.4494 -17.4399 -17.4399 -12.3901 -12.3901 -12.2984 -12.2984 -9.8888 -9.8888 -9.8083 -9.8083 -9.7310 -9.7310 -6.4348 -6.4348 -5.5905 -5.5905 -5.5267 -5.5267 -3.2482 -3.2482 -0.2356 -0.2356 0.7423 0.7423 1.0739 1.0739 1.1231 1.1231 1.1910 1.1910 1.2012 1.2012 1.2952 1.2952 1.5631 1.5631 4.1668 4.1668 7.7662 7.7662 9.0657 9.0657 10.6297 10.6297 10.9838 10.9838 k = 0.5000 0.5000 0.0152 ( 4460 PWs) bands (ev): -21.7470 -21.7470 -17.5372 -17.5372 -17.4494 -17.4494 -17.4399 -17.4399 -12.3901 -12.3901 -12.2985 -12.2985 -9.8888 -9.8888 -9.8083 -9.8083 -9.7313 -9.7313 -6.4349 -6.4349 -5.5905 -5.5905 -5.5269 -5.5269 -3.2508 -3.2508 -0.2312 -0.2312 0.7427 0.7427 1.0725 1.0725 1.1206 1.1206 1.1929 1.1929 1.2041 1.2041 1.2952 1.2952 1.5631 1.5631 4.1679 4.1679 7.7646 7.7646 9.0640 9.0640 10.6317 10.6317 10.9672 10.9672 k = 0.5000 0.5000 0.0303 ( 4444 PWs) bands (ev): -21.7470 -21.7470 -17.5366 -17.5366 -17.4494 -17.4494 -17.4399 -17.4399 -12.3901 -12.3901 -12.2991 -12.2991 -9.8888 -9.8888 -9.8083 -9.8083 -9.7324 -9.7324 -6.4351 -6.4351 -5.5906 -5.5906 -5.5275 -5.5275 -3.2586 -3.2586 -0.2181 -0.2181 0.7439 0.7439 1.0683 1.0683 1.1141 1.1141 1.1984 1.1984 1.2118 1.2118 1.2952 1.2952 1.5632 1.5632 4.1710 4.1710 7.7598 7.7598 9.0590 9.0590 10.6379 10.6379 10.9210 10.9210 k = 0.5000 0.5000 0.0455 ( 4448 PWs) bands (ev): -21.7470 -21.7470 -17.5355 -17.5355 -17.4494 -17.4494 -17.4399 -17.4399 -12.3901 -12.3901 -12.3001 -12.3001 -9.8888 -9.8888 -9.8085 -9.8085 -9.7342 -9.7342 -6.4354 -6.4354 -5.5907 -5.5907 -5.5284 -5.5284 -3.2712 -3.2712 -0.1965 -0.1965 0.7459 0.7459 1.0621 1.0621 1.1052 1.1052 1.2068 1.2068 1.2227 1.2227 1.2953 1.2953 1.5633 1.5633 4.1762 4.1762 7.7519 7.7519 9.0506 9.0506 10.6482 10.6482 10.8532 10.8532 k = 0.5000 0.5000 0.0606 ( 4452 PWs) bands (ev): -21.7469 -21.7469 -17.5341 -17.5341 -17.4493 -17.4493 -17.4399 -17.4399 -12.3901 -12.3901 -12.3015 -12.3015 -9.8888 -9.8888 -9.8086 -9.8086 -9.7368 -9.7368 -6.4359 -6.4359 -5.5909 -5.5909 -5.5296 -5.5296 -3.2885 -3.2885 -0.1669 -0.1669 0.7486 0.7486 1.0546 1.0546 1.0950 1.0950 1.2174 1.2174 1.2354 1.2354 1.2955 1.2955 1.5634 1.5634 4.1835 4.1835 7.7409 7.7409 9.0391 9.0391 10.6625 10.6625 10.7712 10.7712 k = 0.5000 0.5000 0.0758 ( 4452 PWs) bands (ev): -21.7469 -21.7469 -17.5323 -17.5323 -17.4493 -17.4493 -17.4398 -17.4398 -12.3901 -12.3901 -12.3032 -12.3032 -9.8889 -9.8889 -9.8089 -9.8089 -9.7399 -9.7399 -6.4364 -6.4364 -5.5912 -5.5912 -5.5312 -5.5312 -3.3100 -3.3100 -0.1298 -0.1298 0.7521 0.7521 1.0463 1.0463 1.0844 1.0844 1.2296 1.2296 1.2494 1.2494 1.2957 1.2957 1.5636 1.5636 4.1930 4.1930 7.7269 7.7269 9.0245 9.0245 10.6797 10.6797 10.6809 10.6809 k = 0.5000 0.5000 0.0909 ( 4452 PWs) bands (ev): -21.7468 -21.7468 -17.5301 -17.5301 -17.4492 -17.4492 -17.4398 -17.4398 -12.3902 -12.3902 -12.3053 -12.3053 -9.8889 -9.8889 -9.8092 -9.8092 -9.7438 -9.7438 -6.4371 -6.4371 -5.5915 -5.5915 -5.5331 -5.5331 -3.3352 -3.3352 -0.0857 -0.0857 0.7564 0.7564 1.0375 1.0375 1.0736 1.0736 1.2430 1.2430 1.2639 1.2639 1.2962 1.2962 1.5637 1.5637 4.2047 4.2047 7.7100 7.7100 9.0071 9.0071 10.5821 10.5821 10.7033 10.7033 k = 0.5000 0.5000 0.1061 ( 4456 PWs) bands (ev): -21.7467 -21.7467 -17.5276 -17.5276 -17.4492 -17.4492 -17.4397 -17.4397 -12.3902 -12.3902 -12.3077 -12.3077 -9.8890 -9.8890 -9.8095 -9.8095 -9.7483 -9.7483 -6.4379 -6.4379 -5.5918 -5.5918 -5.5353 -5.5353 -3.3636 -3.3636 -0.0354 -0.0354 0.7613 0.7613 1.0287 1.0287 1.0629 1.0629 1.2573 1.2573 1.2784 1.2784 1.2974 1.2974 1.5640 1.5640 4.2187 4.2187 7.6903 7.6903 8.9871 8.9871 10.4802 10.4802 10.7298 10.7298 k = 0.5000 0.5000 0.1212 ( 4456 PWs) bands (ev): -21.7467 -21.7467 -17.5247 -17.5247 -17.4491 -17.4491 -17.4397 -17.4397 -12.3903 -12.3903 -12.3105 -12.3105 -9.8890 -9.8890 -9.8098 -9.8098 -9.7533 -9.7533 -6.4389 -6.4389 -5.5922 -5.5922 -5.5377 -5.5377 -3.3947 -3.3947 0.0205 0.0205 0.7668 0.7668 1.0199 1.0199 1.0525 1.0525 1.2722 1.2722 1.2895 1.2895 1.3022 1.3022 1.5642 1.5642 4.2349 4.2349 7.6680 7.6680 8.9647 8.9647 10.3754 10.3754 10.7601 10.7601 k = 0.5000 0.5000 0.1364 ( 4440 PWs) bands (ev): -21.7466 -21.7466 -17.5215 -17.5215 -17.4490 -17.4490 -17.4396 -17.4396 -12.3903 -12.3903 -12.3136 -12.3136 -9.8891 -9.8891 -9.8102 -9.8102 -9.7589 -9.7589 -6.4399 -6.4399 -5.5927 -5.5927 -5.5404 -5.5404 -3.4279 -3.4279 0.0810 0.0810 0.7729 0.7729 1.0113 1.0113 1.0425 1.0425 1.2877 1.2877 1.2931 1.2931 1.3149 1.3149 1.5645 1.5645 4.2535 4.2535 7.6433 7.6433 8.9401 8.9401 10.2686 10.2686 10.7944 10.7944 k = 0.5000 0.5000 0.1515 ( 4448 PWs) bands (ev): -21.7465 -21.7465 -17.5181 -17.5181 -17.4489 -17.4489 -17.4395 -17.4395 -12.3904 -12.3904 -12.3169 -12.3169 -9.8892 -9.8892 -9.8106 -9.8106 -9.7649 -9.7649 -6.4410 -6.4410 -5.5931 -5.5931 -5.5434 -5.5434 -3.4627 -3.4627 0.1455 0.1455 0.7795 0.7795 1.0030 1.0030 1.0328 1.0328 1.2941 1.2941 1.3034 1.3034 1.3304 1.3304 1.5648 1.5648 4.2746 4.2746 7.6163 7.6163 8.9138 8.9138 10.1605 10.1605 10.8325 10.8325 k = 0.5000 0.5000 0.1667 ( 4436 PWs) bands (ev): -21.7463 -21.7463 -17.5144 -17.5144 -17.4488 -17.4488 -17.4394 -17.4394 -12.3904 -12.3904 -12.3205 -12.3205 -9.8893 -9.8893 -9.8111 -9.8111 -9.7714 -9.7714 -6.4421 -6.4421 -5.5936 -5.5936 -5.5465 -5.5465 -3.4987 -3.4987 0.2132 0.2132 0.7866 0.7866 0.9950 0.9950 1.0235 1.0235 1.2945 1.2945 1.3194 1.3194 1.3465 1.3465 1.5651 1.5651 4.2982 4.2982 7.5871 7.5871 8.8859 8.8859 10.0515 10.0515 10.8744 10.8744 k = 0.5000 0.5000 0.1818 ( 4452 PWs) bands (ev): -21.7462 -21.7462 -17.5105 -17.5105 -17.4486 -17.4486 -17.4393 -17.4393 -12.3905 -12.3905 -12.3244 -12.3244 -9.8894 -9.8894 -9.8116 -9.8116 -9.7782 -9.7782 -6.4434 -6.4434 -5.5942 -5.5942 -5.5498 -5.5498 -3.5353 -3.5353 0.2833 0.2833 0.7940 0.7940 0.9873 0.9873 1.0146 1.0146 1.2948 1.2948 1.3356 1.3356 1.3628 1.3628 1.5655 1.5655 4.3243 4.3243 7.5559 7.5559 8.8568 8.8568 9.9422 9.9422 10.9199 10.9199 k = 0.5000 0.5000 0.1970 ( 4452 PWs) bands (ev): -21.7461 -21.7461 -17.5064 -17.5064 -17.4485 -17.4485 -17.4393 -17.4393 -12.3906 -12.3906 -12.3284 -12.3284 -9.8894 -9.8894 -9.8121 -9.8121 -9.7853 -9.7853 -6.4447 -6.4447 -5.5948 -5.5948 -5.5533 -5.5533 -3.5722 -3.5722 0.3551 0.3551 0.8018 0.8018 0.9801 0.9801 1.0062 1.0062 1.2950 1.2950 1.3517 1.3517 1.3791 1.3791 1.5658 1.5658 4.3530 4.3530 7.5230 7.5230 8.8267 8.8267 9.8329 9.8329 10.9690 10.9690 k = 0.5000 0.5000 0.2121 ( 4452 PWs) bands (ev): -21.7460 -21.7460 -17.5022 -17.5022 -17.4484 -17.4484 -17.4392 -17.4392 -12.3906 -12.3906 -12.3326 -12.3326 -9.8895 -9.8895 -9.8126 -9.8126 -9.7927 -9.7927 -6.4461 -6.4461 -5.5953 -5.5953 -5.5568 -5.5568 -3.6090 -3.6090 0.4278 0.4278 0.8098 0.8098 0.9732 0.9732 0.9982 0.9982 1.2952 1.2952 1.3678 1.3678 1.3952 1.3952 1.5662 1.5662 4.3844 4.3844 7.4884 7.4884 8.7960 8.7960 9.7242 9.7242 11.0215 11.0215 k = 0.5000 0.5000 0.2273 ( 4444 PWs) bands (ev): -21.7459 -21.7459 -17.4978 -17.4978 -17.4482 -17.4482 -17.4391 -17.4391 -12.3907 -12.3907 -12.3368 -12.3368 -9.8896 -9.8896 -9.8131 -9.8131 -9.8002 -9.8002 -6.4475 -6.4475 -5.5959 -5.5959 -5.5604 -5.5604 -3.6452 -3.6452 0.5008 0.5008 0.8179 0.8179 0.9668 0.9668 0.9907 0.9907 1.2954 1.2954 1.3838 1.3838 1.4112 1.4112 1.5667 1.5667 4.4184 4.4184 7.4523 7.4523 8.7649 8.7649 9.6163 9.6163 11.0773 11.0773 k = 0.5000 0.5000 0.2424 ( 4444 PWs) bands (ev): -21.7457 -21.7457 -17.4935 -17.4935 -17.4480 -17.4480 -17.4390 -17.4390 -12.3908 -12.3908 -12.3412 -12.3412 -9.8897 -9.8897 -9.8137 -9.8137 -9.8078 -9.8078 -6.4489 -6.4489 -5.5965 -5.5965 -5.5640 -5.5640 -3.6808 -3.6808 0.5733 0.5733 0.8262 0.8262 0.9608 0.9608 0.9837 0.9837 1.2956 1.2956 1.3995 1.3995 1.4269 1.4269 1.5671 1.5671 4.4551 4.4551 7.4149 7.4149 8.7338 8.7338 9.5098 9.5098 11.1362 11.1362 k = 0.5000 0.5000 0.2576 ( 4444 PWs) bands (ev): -21.7456 -21.7456 -17.4890 -17.4890 -17.4478 -17.4478 -17.4389 -17.4389 -12.3909 -12.3909 -12.3457 -12.3457 -9.8898 -9.8898 -9.8154 -9.8154 -9.8142 -9.8142 -6.4503 -6.4503 -5.5971 -5.5971 -5.5677 -5.5677 -3.7152 -3.7152 0.6447 0.6447 0.8345 0.8345 0.9553 0.9553 0.9771 0.9771 1.2957 1.2957 1.4149 1.4149 1.4421 1.4421 1.5676 1.5676 4.4944 4.4944 7.3764 7.3764 8.7029 8.7029 9.4050 9.4050 11.1981 11.1981 k = 0.5000 0.5000 0.2727 ( 4452 PWs) bands (ev): -21.7455 -21.7455 -17.4847 -17.4847 -17.4476 -17.4476 -17.4388 -17.4388 -12.3909 -12.3909 -12.3501 -12.3501 -9.8899 -9.8899 -9.8229 -9.8229 -9.8147 -9.8147 -6.4517 -6.4517 -5.5978 -5.5978 -5.5713 -5.5713 -3.7485 -3.7485 0.7144 0.7144 0.8427 0.8427 0.9504 0.9504 0.9709 0.9709 1.2959 1.2959 1.4299 1.4299 1.4570 1.4570 1.5680 1.5680 4.5363 4.5363 7.3368 7.3368 8.6724 8.6724 9.3024 9.3024 11.2625 11.2625 k = 0.5000 0.5000 0.2879 ( 4452 PWs) bands (ev): -21.7453 -21.7453 -17.4804 -17.4804 -17.4474 -17.4474 -17.4387 -17.4387 -12.3910 -12.3910 -12.3545 -12.3545 -9.8901 -9.8901 -9.8304 -9.8304 -9.8153 -9.8153 -6.4532 -6.4532 -5.5983 -5.5983 -5.5748 -5.5748 -3.7803 -3.7803 0.7815 0.7815 0.8507 0.8507 0.9462 0.9462 0.9653 0.9653 1.2960 1.2960 1.4443 1.4443 1.4713 1.4713 1.5686 1.5686 4.5805 4.5805 7.2963 7.2963 8.6427 8.6427 9.2027 9.2027 11.3294 11.3294 k = 0.5000 0.5000 0.3030 ( 4444 PWs) bands (ev): -21.7452 -21.7452 -17.4762 -17.4762 -17.4471 -17.4471 -17.4386 -17.4386 -12.3911 -12.3911 -12.3588 -12.3588 -9.8901 -9.8901 -9.8377 -9.8377 -9.8158 -9.8158 -6.4546 -6.4546 -5.5989 -5.5989 -5.5783 -5.5783 -3.8104 -3.8104 0.8450 0.8450 0.8586 0.8586 0.9434 0.9434 0.9601 0.9601 1.2961 1.2961 1.4582 1.4582 1.4850 1.4850 1.5691 1.5691 4.6268 4.6268 7.2550 7.2550 8.6140 8.6140 9.1061 9.1061 11.3982 11.3982 k = 0.5000 0.5000 0.3182 ( 4452 PWs) bands (ev): -21.7451 -21.7451 -17.4723 -17.4723 -17.4467 -17.4467 -17.4385 -17.4385 -12.3912 -12.3912 -12.3631 -12.3631 -9.8903 -9.8903 -9.8447 -9.8447 -9.8163 -9.8163 -6.4559 -6.4559 -5.5995 -5.5995 -5.5816 -5.5816 -3.8388 -3.8388 0.8661 0.8661 0.9000 0.9000 0.9462 0.9462 0.9553 0.9553 1.2962 1.2962 1.4713 1.4713 1.4981 1.4981 1.5697 1.5697 4.6750 4.6750 7.2132 7.2132 8.5864 8.5864 9.0135 9.0135 11.4687 11.4687 k = 0.5000 0.5000 0.3333 ( 4452 PWs) bands (ev): -21.7450 -21.7450 -17.4685 -17.4685 -17.4463 -17.4463 -17.4384 -17.4384 -12.3912 -12.3912 -12.3671 -12.3671 -9.8904 -9.8904 -9.8514 -9.8514 -9.8167 -9.8167 -6.4572 -6.4572 -5.6000 -5.6000 -5.5848 -5.5848 -3.8653 -3.8653 0.8733 0.8733 0.9229 0.9229 0.9510 0.9510 0.9780 0.9780 1.2964 1.2964 1.4837 1.4837 1.5104 1.5104 1.5703 1.5703 4.7247 4.7247 7.1711 7.1711 8.5603 8.5603 8.9253 8.9253 11.5402 11.5402 k = 0.5000 0.5000 0.3485 ( 4452 PWs) bands (ev): -21.7449 -21.7449 -17.4651 -17.4651 -17.4458 -17.4458 -17.4384 -17.4384 -12.3913 -12.3913 -12.3710 -12.3710 -9.8905 -9.8905 -9.8578 -9.8578 -9.8172 -9.8172 -6.4584 -6.4584 -5.6005 -5.6005 -5.5877 -5.5877 -3.8897 -3.8897 0.8800 0.8800 0.9239 0.9239 0.9472 0.9472 1.0280 1.0280 1.2965 1.2965 1.4953 1.4953 1.5219 1.5219 1.5710 1.5710 4.7752 4.7752 7.1289 7.1289 8.5357 8.5357 8.8422 8.8422 11.6122 11.6122 k = 0.5000 0.5000 0.3636 ( 4444 PWs) bands (ev): -21.7448 -21.7448 -17.4620 -17.4620 -17.4452 -17.4452 -17.4383 -17.4383 -12.3913 -12.3913 -12.3746 -12.3746 -9.8905 -9.8905 -9.8637 -9.8637 -9.8176 -9.8176 -6.4596 -6.4596 -5.6010 -5.6010 -5.5905 -5.5905 -3.9121 -3.9121 0.8862 0.8862 0.9221 0.9221 0.9438 0.9438 1.0768 1.0768 1.2966 1.2966 1.5058 1.5058 1.5325 1.5325 1.5718 1.5718 4.8260 4.8260 7.0869 7.0869 8.5129 8.5129 8.7647 8.7647 11.6839 11.6839 k = 0.5000 0.5000 0.3788 ( 4444 PWs) bands (ev): -21.7447 -21.7447 -17.4594 -17.4594 -17.4444 -17.4444 -17.4382 -17.4382 -12.3914 -12.3914 -12.3780 -12.3780 -9.8906 -9.8906 -9.8691 -9.8691 -9.8180 -9.8180 -6.4606 -6.4606 -5.6015 -5.6015 -5.5931 -5.5931 -3.9323 -3.9323 0.8917 0.8917 0.9200 0.9200 0.9410 0.9410 1.1217 1.1217 1.2967 1.2967 1.5153 1.5153 1.5422 1.5422 1.5727 1.5727 4.8763 4.8763 7.0457 7.0457 8.4921 8.4921 8.6936 8.6936 11.7544 11.7544 k = 0.5000 0.5000 0.3939 ( 4432 PWs) bands (ev): -21.7446 -21.7446 -17.4573 -17.4573 -17.4435 -17.4435 -17.4381 -17.4381 -12.3914 -12.3914 -12.3810 -12.3810 -9.8907 -9.8907 -9.8741 -9.8741 -9.8183 -9.8183 -6.4616 -6.4616 -5.6019 -5.6019 -5.5954 -5.5954 -3.9502 -3.9502 0.8967 0.8967 0.9179 0.9179 0.9386 0.9386 1.1620 1.1620 1.2968 1.2968 1.5237 1.5237 1.5509 1.5509 1.5736 1.5736 4.9251 4.9251 7.0059 7.0059 8.4734 8.4734 8.6294 8.6294 11.8225 11.8225 k = 0.5000 0.5000 0.4091 ( 4448 PWs) bands (ev): -21.7445 -21.7445 -17.4556 -17.4556 -17.4424 -17.4424 -17.4381 -17.4381 -12.3915 -12.3915 -12.3838 -12.3838 -9.8908 -9.8908 -9.8784 -9.8784 -9.8186 -9.8186 -6.4625 -6.4625 -5.6022 -5.6022 -5.5974 -5.5974 -3.9659 -3.9659 0.9008 0.9008 0.9161 0.9161 0.9367 0.9367 1.1974 1.1974 1.2968 1.2968 1.5308 1.5308 1.5585 1.5585 1.5747 1.5747 4.9713 4.9713 6.9682 6.9682 8.4569 8.4569 8.5726 8.5726 11.8869 11.8869 k = 0.5000 0.5000 0.4242 ( 4444 PWs) bands (ev): -21.7445 -21.7445 -17.4544 -17.4544 -17.4413 -17.4413 -17.4380 -17.4380 -12.3915 -12.3915 -12.3861 -12.3861 -9.8908 -9.8908 -9.8822 -9.8822 -9.8189 -9.8189 -6.4632 -6.4632 -5.6025 -5.6025 -5.5992 -5.5992 -3.9792 -3.9792 0.9042 0.9042 0.9145 0.9145 0.9353 0.9353 1.2276 1.2276 1.2969 1.2969 1.5367 1.5367 1.5651 1.5651 1.5759 1.5759 5.0138 5.0138 6.9335 6.9335 8.4427 8.4427 8.5237 8.5237 11.9461 11.9461 k = 0.5000 0.5000 0.4394 ( 4420 PWs) bands (ev): -21.7444 -21.7444 -17.4535 -17.4535 -17.4402 -17.4402 -17.4380 -17.4380 -12.3915 -12.3915 -12.3880 -12.3880 -9.8908 -9.8908 -9.8853 -9.8853 -9.8191 -9.8191 -6.4638 -6.4638 -5.6028 -5.6028 -5.6006 -5.6006 -3.9901 -3.9901 0.9069 0.9069 0.9132 0.9132 0.9344 0.9344 1.2525 1.2525 1.2970 1.2970 1.5414 1.5414 1.5705 1.5705 1.5772 1.5772 5.0511 5.0511 6.9029 6.9029 8.4310 8.4310 8.4832 8.4832 11.9983 11.9983 k = 0.5000 0.5000 0.4545 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4529 -17.4529 -17.4393 -17.4393 -17.4380 -17.4380 -12.3915 -12.3915 -12.3896 -12.3896 -9.8909 -9.8909 -9.8877 -9.8877 -9.8192 -9.8192 -6.4643 -6.4643 -5.6030 -5.6030 -5.6017 -5.6017 -3.9986 -3.9986 0.9087 0.9087 0.9122 0.9122 0.9339 0.9339 1.2719 1.2719 1.2970 1.2970 1.5448 1.5448 1.5748 1.5748 1.5784 1.5784 5.0820 5.0820 6.8775 6.8775 8.4218 8.4218 8.4513 8.4513 12.0416 12.0416 k = 0.5000 0.5000 0.4697 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4525 -17.4525 -17.4385 -17.4385 -17.4379 -17.4379 -12.3916 -12.3916 -12.3907 -12.3907 -9.8909 -9.8909 -9.8895 -9.8895 -9.8194 -9.8194 -6.4646 -6.4646 -5.6031 -5.6031 -5.6026 -5.6026 -4.0047 -4.0047 0.9100 0.9100 0.9114 0.9114 0.9337 0.9337 1.2859 1.2859 1.2970 1.2970 1.5471 1.5471 1.5778 1.5778 1.5794 1.5794 5.1051 5.1051 6.8584 6.8584 8.4152 8.4152 8.4284 8.4284 12.0741 12.0741 k = 0.5000 0.5000 0.4848 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4523 -17.4523 -17.4381 -17.4381 -17.4379 -17.4379 -12.3916 -12.3916 -12.3914 -12.3914 -9.8909 -9.8909 -9.8906 -9.8906 -9.8194 -9.8194 -6.4648 -6.4648 -5.6032 -5.6032 -5.6030 -5.6030 -4.0084 -4.0084 0.9106 0.9106 0.9110 0.9110 0.9337 0.9337 1.2943 1.2943 1.2971 1.2971 1.5485 1.5485 1.5797 1.5797 1.5801 1.5801 5.1195 5.1195 6.8465 6.8465 8.4112 8.4112 8.4145 8.4145 12.0944 12.0944 k = 0.5000 0.5000 0.5000 ( 4416 PWs) bands (ev): -21.7443 -21.7443 -17.4522 -17.4522 -17.4379 -17.4379 -17.4379 -17.4379 -12.3916 -12.3916 -12.3916 -12.3916 -9.8909 -9.8909 -9.8909 -9.8909 -9.8195 -9.8195 -6.4649 -6.4649 -5.6032 -5.6032 -5.6032 -5.6032 -4.0096 -4.0096 0.9108 0.9108 0.9108 0.9108 0.9337 0.9337 1.2971 1.2971 1.2971 1.2971 1.5489 1.5489 1.5803 1.5803 1.5803 1.5803 5.1243 5.1243 6.8425 6.8425 8.4099 8.4099 8.4099 8.4099 12.1012 12.1012 Writing output data file RbPbF3.save init_run : 0.33s CPU 0.50s WALL ( 1 calls) electrons : 115.72s CPU 117.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.06s WALL ( 1 calls) potinit : 0.02s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 115.71s CPU 117.78s WALL ( 1 calls) v_of_rho : 0.00s CPU 0.00s WALL ( 1 calls) v_h : 0.00s CPU 0.00s WALL ( 1 calls) v_xc : 0.00s CPU 0.00s WALL ( 1 calls) newd : 0.06s CPU 0.08s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.05s WALL ( 256 calls) cegterg : 106.22s CPU 107.53s WALL ( 348 calls) Called by sum_band: Called by *egterg: h_psi : 66.03s CPU 66.96s WALL ( 5665 calls) s_psi : 2.48s CPU 2.62s WALL ( 5665 calls) g_psi : 0.12s CPU 0.17s WALL ( 5061 calls) cdiaghg : 33.84s CPU 34.33s WALL ( 5317 calls) cegterg:over : 4.07s CPU 4.14s WALL ( 5061 calls) cegterg:upda : 3.42s CPU 3.40s WALL ( 5061 calls) cegterg:last : 2.14s CPU 2.09s WALL ( 860 calls) cdiaghg:chol : 1.94s CPU 1.91s WALL ( 5317 calls) cdiaghg:inve : 1.21s CPU 1.25s WALL ( 5317 calls) cdiaghg:para : 1.94s CPU 2.00s WALL ( 10634 calls) Called by h_psi: h_psi:vloc : 59.76s CPU 60.67s WALL ( 5665 calls) h_psi:vnl : 6.11s CPU 6.12s WALL ( 5665 calls) add_vuspsi : 3.04s CPU 3.00s WALL ( 5665 calls) General routines calbec : 3.06s CPU 3.11s WALL ( 5665 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 56.27s CPU 57.18s WALL ( 556952 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.13s CPU 0.17s WALL ( 512 calls) Parallel routines fft_scatter : 17.88s CPU 18.29s WALL ( 556975 calls) PWSCF : 2m 9.58s CPU 2m21.50s WALL This run was terminated on: 17:51: 5 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=