Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:59: 2 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: ./BaTiO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S 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 40 39 11 1158 1123 177 Max 41 40 12 1163 1142 180 Sum 1457 1433 421 41755 40747 6451 bravais-lattice index = 14 lattice parameter (alat) = 7.5022 a.u. unit-cell volume = 422.2484 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.502212 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Ti 12.00 47.86700 Ti( 1.00) 48 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cart. axis [1,0,1] cryst. s( 9) = ( 0 0 1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 10 180 deg rotation - cart. axis [-1,0,1] cryst. s(10) = ( 0 0 -1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(10) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 11 90 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 0 0 -1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(11) = ( -0.0000000 0.0000000 1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 12 90 deg rotation - cart. axis [0,-1,0] cryst. s(12) = ( 0 0 1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(12) = ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 13 180 deg rotation - cart. axis [0,1,1] cryst. s(13) = ( -1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 14 180 deg rotation - cart. axis [0,1,-1] cryst. s(14) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(14) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 15 90 deg rotation - cart. axis [-1,0,0] cryst. s(15) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 16 90 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( 1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(16) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 17 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(17) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(17) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 18 120 deg rotation - cart. axis [-1,1,1] cryst. s(18) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(18) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 19 120 deg rotation - cart. axis [1,1,-1] cryst. s(19) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(19) = ( -0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 20 120 deg rotation - cart. axis [1,-1,1] cryst. s(20) = ( 0 0 1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(20) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 21 120 deg rotation - cart. axis [1,1,1] cryst. s(21) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(21) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 22 120 deg rotation - cart. axis [-1,1,-1] cryst. s(22) = ( 0 -1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(22) = ( -0.0000000 -0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 23 120 deg rotation - cart. axis [1,-1,-1] cryst. s(23) = ( 0 -1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(23) = ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 24 120 deg rotation - cart. axis [-1,-1,1] cryst. s(24) = ( 0 1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(24) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 25 inversion cryst. s(25) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(25) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 26 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(26) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(26) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 27 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(27) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(27) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 28 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(28) = ( -1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(28) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 29 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(29) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(29) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 30 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(30) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(30) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 31 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(31) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(31) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 32 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(32) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(32) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 33 inv. 180 deg rotation - cart. axis [1,0,1] cryst. s(33) = ( 0 0 -1 ) ( 0 1 0 ) ( -1 0 0 ) cart. s(33) = ( -0.0000000 0.0000000 -1.0000000 ) ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 34 inv. 180 deg rotation - cart. axis [-1,0,1] cryst. s(34) = ( 0 0 1 ) ( 0 1 0 ) ( 1 0 0 ) cart. s(34) = ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 35 inv. 90 deg rotation - cart. axis [0,1,0] cryst. s(35) = ( 0 0 1 ) ( 0 -1 0 ) ( -1 0 0 ) cart. s(35) = ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 36 inv. 90 deg rotation - cart. axis [0,-1,0] cryst. s(36) = ( 0 0 -1 ) ( 0 -1 0 ) ( 1 0 0 ) cart. s(36) = ( -0.0000000 -0.0000000 1.0000000 ) ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 37 inv. 180 deg rotation - cart. axis [0,1,1] cryst. s(37) = ( 1 0 0 ) ( 0 0 -1 ) ( 0 -1 0 ) cart. s(37) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 38 inv. 180 deg rotation - cart. axis [0,1,-1] cryst. s(38) = ( 1 0 0 ) ( 0 0 1 ) ( 0 1 0 ) cart. s(38) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 39 inv. 90 deg rotation - cart. axis [-1,0,0] cryst. s(39) = ( -1 0 0 ) ( 0 0 1 ) ( 0 -1 0 ) cart. s(39) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 40 inv. 90 deg rotation - cart. axis [1,0,0] cryst. s(40) = ( -1 0 0 ) ( 0 0 -1 ) ( 0 1 0 ) cart. s(40) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 41 inv. 120 deg rotation - cart. axis [-1,-1,-1] cryst. s(41) = ( 0 0 -1 ) ( -1 0 0 ) ( 0 -1 0 ) cart. s(41) = ( -0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 42 inv. 120 deg rotation - cart. axis [-1,1,1] cryst. s(42) = ( 0 0 1 ) ( 1 0 0 ) ( 0 -1 0 ) cart. s(42) = ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 43 inv. 120 deg rotation - cart. axis [1,1,-1] cryst. s(43) = ( 0 0 1 ) ( -1 0 0 ) ( 0 1 0 ) cart. s(43) = ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 44 inv. 120 deg rotation - cart. axis [1,-1,1] cryst. s(44) = ( 0 0 -1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s(44) = ( -0.0000000 1.0000000 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) isym = 45 inv. 120 deg rotation - cart. axis [1,1,1] cryst. s(45) = ( 0 -1 0 ) ( 0 0 -1 ) ( -1 0 0 ) cart. s(45) = ( -0.0000000 -0.0000000 -1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 46 inv. 120 deg rotation - cart. axis [-1,1,-1] cryst. s(46) = ( 0 1 0 ) ( 0 0 1 ) ( -1 0 0 ) cart. s(46) = ( 0.0000000 0.0000000 -1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 47 inv. 120 deg rotation - cart. axis [1,-1,-1] cryst. s(47) = ( 0 1 0 ) ( 0 0 -1 ) ( 1 0 0 ) cart. s(47) = ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) isym = 48 inv. 120 deg rotation - cart. axis [-1,-1,1] cryst. s(48) = ( 0 -1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s(48) = ( -0.0000000 0.0000000 1.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) double point group O_h (m-3m) there are 16 classes and 6 irreducible representations the character table: E -E 8C3 -8C3 3C2 6C4 -6C4 6C2' i -i 8S6 -8S6 -3C2 -6C2' G_6+ 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 2.00 -2.00 1.00 -1.00 G_7+ 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 2.00 -2.00 1.00 -1.00 G_8+ 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 4.00 -4.00 -1.00 1.00 G_6- 2.00 -2.00 1.00 -1.00 0.00 1.41 -1.41 0.00 -2.00 2.00 -1.00 1.00 G_7- 2.00 -2.00 1.00 -1.00 0.00 -1.41 1.41 0.00 -2.00 2.00 -1.00 1.00 G_8- 4.00 -4.00 -1.00 1.00 0.00 0.00 0.00 0.00 -4.00 4.00 1.00 -1.00 3s_h 6S4 -6S4 6s_d -3s_h -6s_d G_6+ 0.00 1.41 -1.41 0.00 G_7+ 0.00 -1.41 1.41 0.00 G_8+ 0.00 0.00 0.00 0.00 G_6- 0.00 -1.41 1.41 0.00 G_7- 0.00 1.41 -1.41 0.00 G_8- 0.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 8C3 17 19 20 18 24 21 22 23 120 deg rotation - cart. axis [-1,-1,-1] -8C3 -17 -19 -20 -18 -24 -21 -22 -23 120 deg rotation - cart. axis [-1,-1,-1] E 3C2 -3C2 2 -2 4 -4 3 -3 180 deg rotation - cart. axis [0,0,1] 6C4 7 8 15 16 12 11 90 deg rotation - cart. axis [0,0,-1] -6C4 -7 -8 -15 -16 -12 -11 90 deg rotation - cart. axis [0,0,-1] E 6C2'-6C2' 5 -5 6 -6 14 -13 -14 13 -10 -9 10 9 180 deg rotation - cart. axis [1,1,0] i 25 inversion -i -25 inversion E 8S6 41 43 44 42 48 45 46 47 inv. 120 deg rotation - cart. axis [-1,-1,-1] -8S6 -41 -43 -44 -42 -48 -45 -46 -47 inv. 120 deg rotation - cart. axis [-1,-1,-1] E 3s_h-3s_h 26 -26 28 -28 27 -27 inv. 180 deg rotation - cart. axis [0,0,1] 6S4 31 32 39 40 36 35 inv. 90 deg rotation - cart. axis [0,0,-1] -6S4 -31 -32 -39 -40 -36 -35 inv. 90 deg rotation - cart. axis [0,0,-1] E 6s_d-6s_d 29 -29 30 -30 38 -37 -38 37 -34 -33 34 33 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 307 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 -0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 -0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 -0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 -0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 -0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 -0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 -0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 -0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 -0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 -0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 -0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 -0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 -0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 -0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 -0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 -0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 -0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 -0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 -0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 -0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 -0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 -0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 -0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 -0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 -0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 -0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 -0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 -0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 -0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 -0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 -0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 -0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 -0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 -0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 -0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 -0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 -0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 -0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 -0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 -0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 -0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 -0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 -0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 -0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 -0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 -0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 -0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 -0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 -0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 -0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 -0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 -0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 -0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 -0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 -0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 -0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 -0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 -0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 -0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 -0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 -0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 -0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 -0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 -0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 -0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 -0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 -0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 -0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 -0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 -0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 -0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 -0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 -0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 -0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 -0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 -0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 -0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 -0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 -0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 -0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 -0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 -0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 -0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 -0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 -0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 -0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 -0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 -0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 -0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 -0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 -0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 -0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 -0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 -0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 -0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 -0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 -0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 -0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 -0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 -0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 -0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 -0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 -0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 -0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 -0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 -0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 -0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 -0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 -0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 -0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 -0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 -0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 -0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 -0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 -0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 -0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 -0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 -0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144927 0.0144927), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086956 0.1086956), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028985 0.2028985), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913043 0.3913043), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855072 0.4855072), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 2) = ( 0.0000000 0.0125000 0.0000000), wk = 0.0032573 k( 3) = ( 0.0000000 0.0250000 0.0000000), wk = 0.0032573 k( 4) = ( 0.0000000 0.0375000 0.0000000), wk = 0.0032573 k( 5) = ( 0.0000000 0.0500000 0.0000000), wk = 0.0032573 k( 6) = ( 0.0000000 0.0625000 0.0000000), wk = 0.0032573 k( 7) = ( 0.0000000 0.0750000 0.0000000), wk = 0.0032573 k( 8) = ( 0.0000000 0.0875000 0.0000000), wk = 0.0032573 k( 9) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0032573 k( 10) = ( 0.0000000 0.1125000 0.0000000), wk = 0.0032573 k( 11) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0032573 k( 12) = ( 0.0000000 0.1375000 0.0000000), wk = 0.0032573 k( 13) = ( 0.0000000 0.1500000 0.0000000), wk = 0.0032573 k( 14) = ( 0.0000000 0.1625000 0.0000000), wk = 0.0032573 k( 15) = ( 0.0000000 0.1750000 0.0000000), wk = 0.0032573 k( 16) = ( 0.0000000 0.1875000 0.0000000), wk = 0.0032573 k( 17) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0032573 k( 18) = ( 0.0000000 0.2125000 0.0000000), wk = 0.0032573 k( 19) = ( 0.0000000 0.2250000 0.0000000), wk = 0.0032573 k( 20) = ( 0.0000000 0.2375000 0.0000000), wk = 0.0032573 k( 21) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0032573 k( 22) = ( 0.0000000 0.2625000 0.0000000), wk = 0.0032573 k( 23) = ( 0.0000000 0.2750000 0.0000000), wk = 0.0032573 k( 24) = ( 0.0000000 0.2875000 0.0000000), wk = 0.0032573 k( 25) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0032573 k( 26) = ( 0.0000000 0.3125000 0.0000000), wk = 0.0032573 k( 27) = ( 0.0000000 0.3250000 0.0000000), wk = 0.0032573 k( 28) = ( 0.0000000 0.3375000 0.0000000), wk = 0.0032573 k( 29) = ( 0.0000000 0.3500000 0.0000000), wk = 0.0032573 k( 30) = ( 0.0000000 0.3625000 0.0000000), wk = 0.0032573 k( 31) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0032573 k( 32) = ( 0.0000000 0.3875000 0.0000000), wk = 0.0032573 k( 33) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0032573 k( 34) = ( 0.0000000 0.4125000 0.0000000), wk = 0.0032573 k( 35) = ( 0.0000000 0.4250000 0.0000000), wk = 0.0032573 k( 36) = ( 0.0000000 0.4375000 0.0000000), wk = 0.0032573 k( 37) = ( 0.0000000 0.4500000 0.0000000), wk = 0.0032573 k( 38) = ( 0.0000000 0.4625000 0.0000000), wk = 0.0032573 k( 39) = ( 0.0000000 0.4750000 0.0000000), wk = 0.0032573 k( 40) = ( 0.0000000 0.4875000 0.0000000), wk = 0.0032573 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 42) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 43) = ( 0.0125000 0.5000000 0.0000000), wk = 0.0032573 k( 44) = ( 0.0250000 0.5000000 0.0000000), wk = 0.0032573 k( 45) = ( 0.0375000 0.5000000 0.0000000), wk = 0.0032573 k( 46) = ( 0.0500000 0.5000000 0.0000000), wk = 0.0032573 k( 47) = ( 0.0625000 0.5000000 0.0000000), wk = 0.0032573 k( 48) = ( 0.0750000 0.5000000 0.0000000), wk = 0.0032573 k( 49) = ( 0.0875000 0.5000000 0.0000000), wk = 0.0032573 k( 50) = ( 0.1000000 0.5000000 0.0000000), wk = 0.0032573 k( 51) = ( 0.1125000 0.5000000 0.0000000), wk = 0.0032573 k( 52) = ( 0.1250000 0.5000000 0.0000000), wk = 0.0032573 k( 53) = ( 0.1375000 0.5000000 0.0000000), wk = 0.0032573 k( 54) = ( 0.1500000 0.5000000 0.0000000), wk = 0.0032573 k( 55) = ( 0.1625000 0.5000000 0.0000000), wk = 0.0032573 k( 56) = ( 0.1750000 0.5000000 0.0000000), wk = 0.0032573 k( 57) = ( 0.1875000 0.5000000 0.0000000), wk = 0.0032573 k( 58) = ( 0.2000000 0.5000000 0.0000000), wk = 0.0032573 k( 59) = ( 0.2125000 0.5000000 0.0000000), wk = 0.0032573 k( 60) = ( 0.2250000 0.5000000 0.0000000), wk = 0.0032573 k( 61) = ( 0.2375000 0.5000000 0.0000000), wk = 0.0032573 k( 62) = ( 0.2500000 0.5000000 0.0000000), wk = 0.0032573 k( 63) = ( 0.2625000 0.5000000 0.0000000), wk = 0.0032573 k( 64) = ( 0.2750000 0.5000000 0.0000000), wk = 0.0032573 k( 65) = ( 0.2875000 0.5000000 0.0000000), wk = 0.0032573 k( 66) = ( 0.3000000 0.5000000 0.0000000), wk = 0.0032573 k( 67) = ( 0.3125000 0.5000000 0.0000000), wk = 0.0032573 k( 68) = ( 0.3250000 0.5000000 0.0000000), wk = 0.0032573 k( 69) = ( 0.3375000 0.5000000 -0.0000000), wk = 0.0032573 k( 70) = ( 0.3500000 0.5000000 -0.0000000), wk = 0.0032573 k( 71) = ( 0.3625000 0.5000000 0.0000000), wk = 0.0032573 k( 72) = ( 0.3750000 0.5000000 0.0000000), wk = 0.0032573 k( 73) = ( 0.3875000 0.5000000 0.0000000), wk = 0.0032573 k( 74) = ( 0.4000000 0.5000000 0.0000000), wk = 0.0032573 k( 75) = ( 0.4125000 0.5000000 0.0000000), wk = 0.0032573 k( 76) = ( 0.4250000 0.5000000 0.0000000), wk = 0.0032573 k( 77) = ( 0.4375000 0.5000000 0.0000000), wk = 0.0032573 k( 78) = ( 0.4500000 0.5000000 0.0000000), wk = 0.0032573 k( 79) = ( 0.4625000 0.5000000 0.0000000), wk = 0.0032573 k( 80) = ( 0.4750000 0.5000000 0.0000000), wk = 0.0032573 k( 81) = ( 0.4875000 0.5000000 0.0000000), wk = 0.0032573 k( 82) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 83) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 84) = ( 0.4910714 0.4910714 0.0000000), wk = 0.0032573 k( 85) = ( 0.4821429 0.4821429 0.0000000), wk = 0.0032573 k( 86) = ( 0.4732143 0.4732143 0.0000000), wk = 0.0032573 k( 87) = ( 0.4642857 0.4642857 0.0000000), wk = 0.0032573 k( 88) = ( 0.4553571 0.4553571 0.0000000), wk = 0.0032573 k( 89) = ( 0.4464286 0.4464286 0.0000000), wk = 0.0032573 k( 90) = ( 0.4375000 0.4375000 0.0000000), wk = 0.0032573 k( 91) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0032573 k( 92) = ( 0.4196429 0.4196429 0.0000000), wk = 0.0032573 k( 93) = ( 0.4107143 0.4107143 0.0000000), wk = 0.0032573 k( 94) = ( 0.4017857 0.4017857 0.0000000), wk = 0.0032573 k( 95) = ( 0.3928571 0.3928571 0.0000000), wk = 0.0032573 k( 96) = ( 0.3839286 0.3839286 0.0000000), wk = 0.0032573 k( 97) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0032573 k( 98) = ( 0.3660714 0.3660714 0.0000000), wk = 0.0032573 k( 99) = ( 0.3571429 0.3571429 0.0000000), wk = 0.0032573 k( 100) = ( 0.3482143 0.3482143 0.0000000), wk = 0.0032573 k( 101) = ( 0.3392857 0.3392857 0.0000000), wk = 0.0032573 k( 102) = ( 0.3303571 0.3303571 0.0000000), wk = 0.0032573 k( 103) = ( 0.3214286 0.3214286 0.0000000), wk = 0.0032573 k( 104) = ( 0.3125000 0.3125000 0.0000000), wk = 0.0032573 k( 105) = ( 0.3035714 0.3035714 0.0000000), wk = 0.0032573 k( 106) = ( 0.2946429 0.2946429 0.0000000), wk = 0.0032573 k( 107) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0032573 k( 108) = ( 0.2767857 0.2767857 0.0000000), wk = 0.0032573 k( 109) = ( 0.2678571 0.2678571 0.0000000), wk = 0.0032573 k( 110) = ( 0.2589286 0.2589286 0.0000000), wk = 0.0032573 k( 111) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0032573 k( 112) = ( 0.2410714 0.2410714 0.0000000), wk = 0.0032573 k( 113) = ( 0.2321429 0.2321429 0.0000000), wk = 0.0032573 k( 114) = ( 0.2232143 0.2232143 0.0000000), wk = 0.0032573 k( 115) = ( 0.2142857 0.2142857 0.0000000), wk = 0.0032573 k( 116) = ( 0.2053571 0.2053571 0.0000000), wk = 0.0032573 k( 117) = ( 0.1964286 0.1964286 0.0000000), wk = 0.0032573 k( 118) = ( 0.1875000 0.1875000 0.0000000), wk = 0.0032573 k( 119) = ( 0.1785714 0.1785714 0.0000000), wk = 0.0032573 k( 120) = ( 0.1696429 0.1696429 0.0000000), wk = 0.0032573 k( 121) = ( 0.1607143 0.1607143 0.0000000), wk = 0.0032573 k( 122) = ( 0.1517857 0.1517857 0.0000000), wk = 0.0032573 k( 123) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0032573 k( 124) = ( 0.1339286 0.1339286 0.0000000), wk = 0.0032573 k( 125) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0032573 k( 126) = ( 0.1160714 0.1160714 0.0000000), wk = 0.0032573 k( 127) = ( 0.1071429 0.1071429 0.0000000), wk = 0.0032573 k( 128) = ( 0.0982143 0.0982143 0.0000000), wk = 0.0032573 k( 129) = ( 0.0892857 0.0892857 0.0000000), wk = 0.0032573 k( 130) = ( 0.0803571 0.0803571 0.0000000), wk = 0.0032573 k( 131) = ( 0.0714286 0.0714286 0.0000000), wk = 0.0032573 k( 132) = ( 0.0625000 0.0625000 0.0000000), wk = 0.0032573 k( 133) = ( 0.0535714 0.0535714 0.0000000), wk = 0.0032573 k( 134) = ( 0.0446429 0.0446429 0.0000000), wk = 0.0032573 k( 135) = ( 0.0357143 0.0357143 0.0000000), wk = 0.0032573 k( 136) = ( 0.0267857 0.0267857 0.0000000), wk = 0.0032573 k( 137) = ( 0.0178571 0.0178571 0.0000000), wk = 0.0032573 k( 138) = ( 0.0089286 0.0089286 0.0000000), wk = 0.0032573 k( 139) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 140) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0032573 k( 141) = ( 0.0072464 0.0072464 0.0072464), wk = 0.0032573 k( 142) = ( 0.0144928 0.0144928 0.0144928), wk = 0.0032573 k( 143) = ( 0.0217391 0.0217391 0.0217391), wk = 0.0032573 k( 144) = ( 0.0289855 0.0289855 0.0289855), wk = 0.0032573 k( 145) = ( 0.0362319 0.0362319 0.0362319), wk = 0.0032573 k( 146) = ( 0.0434783 0.0434783 0.0434783), wk = 0.0032573 k( 147) = ( 0.0507246 0.0507246 0.0507246), wk = 0.0032573 k( 148) = ( 0.0579710 0.0579710 0.0579710), wk = 0.0032573 k( 149) = ( 0.0652174 0.0652174 0.0652174), wk = 0.0032573 k( 150) = ( 0.0724638 0.0724638 0.0724638), wk = 0.0032573 k( 151) = ( 0.0797101 0.0797101 0.0797101), wk = 0.0032573 k( 152) = ( 0.0869565 0.0869565 0.0869565), wk = 0.0032573 k( 153) = ( 0.0942029 0.0942029 0.0942029), wk = 0.0032573 k( 154) = ( 0.1014493 0.1014493 0.1014493), wk = 0.0032573 k( 155) = ( 0.1086957 0.1086957 0.1086957), wk = 0.0032573 k( 156) = ( 0.1159420 0.1159420 0.1159420), wk = 0.0032573 k( 157) = ( 0.1231884 0.1231884 0.1231884), wk = 0.0032573 k( 158) = ( 0.1304348 0.1304348 0.1304348), wk = 0.0032573 k( 159) = ( 0.1376812 0.1376812 0.1376812), wk = 0.0032573 k( 160) = ( 0.1449275 0.1449275 0.1449275), wk = 0.0032573 k( 161) = ( 0.1521739 0.1521739 0.1521739), wk = 0.0032573 k( 162) = ( 0.1594203 0.1594203 0.1594203), wk = 0.0032573 k( 163) = ( 0.1666667 0.1666667 0.1666667), wk = 0.0032573 k( 164) = ( 0.1739130 0.1739130 0.1739130), wk = 0.0032573 k( 165) = ( 0.1811594 0.1811594 0.1811594), wk = 0.0032573 k( 166) = ( 0.1884058 0.1884058 0.1884058), wk = 0.0032573 k( 167) = ( 0.1956522 0.1956522 0.1956522), wk = 0.0032573 k( 168) = ( 0.2028986 0.2028986 0.2028986), wk = 0.0032573 k( 169) = ( 0.2101449 0.2101449 0.2101449), wk = 0.0032573 k( 170) = ( 0.2173913 0.2173913 0.2173913), wk = 0.0032573 k( 171) = ( 0.2246377 0.2246377 0.2246377), wk = 0.0032573 k( 172) = ( 0.2318841 0.2318841 0.2318841), wk = 0.0032573 k( 173) = ( 0.2391304 0.2391304 0.2391304), wk = 0.0032573 k( 174) = ( 0.2463768 0.2463768 0.2463768), wk = 0.0032573 k( 175) = ( 0.2536232 0.2536232 0.2536232), wk = 0.0032573 k( 176) = ( 0.2608696 0.2608696 0.2608696), wk = 0.0032573 k( 177) = ( 0.2681159 0.2681159 0.2681159), wk = 0.0032573 k( 178) = ( 0.2753623 0.2753623 0.2753623), wk = 0.0032573 k( 179) = ( 0.2826087 0.2826087 0.2826087), wk = 0.0032573 k( 180) = ( 0.2898551 0.2898551 0.2898551), wk = 0.0032573 k( 181) = ( 0.2971014 0.2971014 0.2971014), wk = 0.0032573 k( 182) = ( 0.3043478 0.3043478 0.3043478), wk = 0.0032573 k( 183) = ( 0.3115942 0.3115942 0.3115942), wk = 0.0032573 k( 184) = ( 0.3188406 0.3188406 0.3188406), wk = 0.0032573 k( 185) = ( 0.3260870 0.3260870 0.3260870), wk = 0.0032573 k( 186) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0032573 k( 187) = ( 0.3405797 0.3405797 0.3405797), wk = 0.0032573 k( 188) = ( 0.3478261 0.3478261 0.3478261), wk = 0.0032573 k( 189) = ( 0.3550725 0.3550725 0.3550725), wk = 0.0032573 k( 190) = ( 0.3623188 0.3623188 0.3623188), wk = 0.0032573 k( 191) = ( 0.3695652 0.3695652 0.3695652), wk = 0.0032573 k( 192) = ( 0.3768116 0.3768116 0.3768116), wk = 0.0032573 k( 193) = ( 0.3840580 0.3840580 0.3840580), wk = 0.0032573 k( 194) = ( 0.3913044 0.3913044 0.3913044), wk = 0.0032573 k( 195) = ( 0.3985507 0.3985507 0.3985507), wk = 0.0032573 k( 196) = ( 0.4057971 0.4057971 0.4057971), wk = 0.0032573 k( 197) = ( 0.4130435 0.4130435 0.4130435), wk = 0.0032573 k( 198) = ( 0.4202899 0.4202899 0.4202899), wk = 0.0032573 k( 199) = ( 0.4275362 0.4275362 0.4275362), wk = 0.0032573 k( 200) = ( 0.4347826 0.4347826 0.4347826), wk = 0.0032573 k( 201) = ( 0.4420290 0.4420290 0.4420290), wk = 0.0032573 k( 202) = ( 0.4492754 0.4492754 0.4492754), wk = 0.0032573 k( 203) = ( 0.4565217 0.4565217 0.4565217), wk = 0.0032573 k( 204) = ( 0.4637681 0.4637681 0.4637681), wk = 0.0032573 k( 205) = ( 0.4710145 0.4710145 0.4710145), wk = 0.0032573 k( 206) = ( 0.4782609 0.4782609 0.4782609), wk = 0.0032573 k( 207) = ( 0.4855073 0.4855073 0.4855073), wk = 0.0032573 k( 208) = ( 0.4927536 0.4927536 0.4927536), wk = 0.0032573 k( 209) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 210) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 k( 211) = ( 0.4910714 0.5000000 0.4910714), wk = 0.0032573 k( 212) = ( 0.4821429 0.5000000 0.4821429), wk = 0.0032573 k( 213) = ( 0.4732143 0.5000000 0.4732143), wk = 0.0032573 k( 214) = ( 0.4642857 0.5000000 0.4642857), wk = 0.0032573 k( 215) = ( 0.4553571 0.5000000 0.4553571), wk = 0.0032573 k( 216) = ( 0.4464286 0.5000000 0.4464286), wk = 0.0032573 k( 217) = ( 0.4375000 0.5000000 0.4375000), wk = 0.0032573 k( 218) = ( 0.4285714 0.5000000 0.4285714), wk = 0.0032573 k( 219) = ( 0.4196429 0.5000000 0.4196429), wk = 0.0032573 k( 220) = ( 0.4107143 0.5000000 0.4107143), wk = 0.0032573 k( 221) = ( 0.4017857 0.5000000 0.4017857), wk = 0.0032573 k( 222) = ( 0.3928571 0.5000000 0.3928571), wk = 0.0032573 k( 223) = ( 0.3839286 0.5000000 0.3839286), wk = 0.0032573 k( 224) = ( 0.3750000 0.5000000 0.3750000), wk = 0.0032573 k( 225) = ( 0.3660714 0.5000000 0.3660714), wk = 0.0032573 k( 226) = ( 0.3571429 0.5000000 0.3571429), wk = 0.0032573 k( 227) = ( 0.3482143 0.5000000 0.3482143), wk = 0.0032573 k( 228) = ( 0.3392857 0.5000000 0.3392857), wk = 0.0032573 k( 229) = ( 0.3303571 0.5000000 0.3303571), wk = 0.0032573 k( 230) = ( 0.3214286 0.5000000 0.3214286), wk = 0.0032573 k( 231) = ( 0.3125000 0.5000000 0.3125000), wk = 0.0032573 k( 232) = ( 0.3035714 0.5000000 0.3035714), wk = 0.0032573 k( 233) = ( 0.2946429 0.5000000 0.2946429), wk = 0.0032573 k( 234) = ( 0.2857143 0.5000000 0.2857143), wk = 0.0032573 k( 235) = ( 0.2767857 0.5000000 0.2767857), wk = 0.0032573 k( 236) = ( 0.2678571 0.5000000 0.2678571), wk = 0.0032573 k( 237) = ( 0.2589286 0.5000000 0.2589286), wk = 0.0032573 k( 238) = ( 0.2500000 0.5000000 0.2500000), wk = 0.0032573 k( 239) = ( 0.2410714 0.5000000 0.2410714), wk = 0.0032573 k( 240) = ( 0.2321429 0.5000000 0.2321429), wk = 0.0032573 k( 241) = ( 0.2232143 0.5000000 0.2232143), wk = 0.0032573 k( 242) = ( 0.2142857 0.5000000 0.2142857), wk = 0.0032573 k( 243) = ( 0.2053571 0.5000000 0.2053571), wk = 0.0032573 k( 244) = ( 0.1964286 0.5000000 0.1964286), wk = 0.0032573 k( 245) = ( 0.1875000 0.5000000 0.1875000), wk = 0.0032573 k( 246) = ( 0.1785714 0.5000000 0.1785714), wk = 0.0032573 k( 247) = ( 0.1696429 0.5000000 0.1696429), wk = 0.0032573 k( 248) = ( 0.1607143 0.5000000 0.1607143), wk = 0.0032573 k( 249) = ( 0.1517857 0.5000000 0.1517857), wk = 0.0032573 k( 250) = ( 0.1428571 0.5000000 0.1428571), wk = 0.0032573 k( 251) = ( 0.1339286 0.5000000 0.1339286), wk = 0.0032573 k( 252) = ( 0.1250000 0.5000000 0.1250000), wk = 0.0032573 k( 253) = ( 0.1160714 0.5000000 0.1160714), wk = 0.0032573 k( 254) = ( 0.1071429 0.5000000 0.1071429), wk = 0.0032573 k( 255) = ( 0.0982143 0.5000000 0.0982143), wk = 0.0032573 k( 256) = ( 0.0892857 0.5000000 0.0892857), wk = 0.0032573 k( 257) = ( 0.0803571 0.5000000 0.0803571), wk = 0.0032573 k( 258) = ( 0.0714286 0.5000000 0.0714286), wk = 0.0032573 k( 259) = ( 0.0625000 0.5000000 0.0625000), wk = 0.0032573 k( 260) = ( 0.0535714 0.5000000 0.0535714), wk = 0.0032573 k( 261) = ( 0.0446429 0.5000000 0.0446429), wk = 0.0032573 k( 262) = ( 0.0357143 0.5000000 0.0357143), wk = 0.0032573 k( 263) = ( 0.0267857 0.5000000 0.0267857), wk = 0.0032573 k( 264) = ( 0.0178571 0.5000000 0.0178571), wk = 0.0032573 k( 265) = ( 0.0089286 0.5000000 0.0089286), wk = 0.0032573 k( 266) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0032573 k( 267) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0032573 k( 268) = ( 0.5000000 0.5000000 0.0125000), wk = 0.0032573 k( 269) = ( 0.5000000 0.5000000 0.0250000), wk = 0.0032573 k( 270) = ( 0.5000000 0.5000000 0.0375000), wk = 0.0032573 k( 271) = ( 0.5000000 0.5000000 0.0500000), wk = 0.0032573 k( 272) = ( 0.5000000 0.5000000 0.0625000), wk = 0.0032573 k( 273) = ( 0.5000000 0.5000000 0.0750000), wk = 0.0032573 k( 274) = ( 0.5000000 0.5000000 0.0875000), wk = 0.0032573 k( 275) = ( 0.5000000 0.5000000 0.1000000), wk = 0.0032573 k( 276) = ( 0.5000000 0.5000000 0.1125000), wk = 0.0032573 k( 277) = ( 0.5000000 0.5000000 0.1250000), wk = 0.0032573 k( 278) = ( 0.5000000 0.5000000 0.1375000), wk = 0.0032573 k( 279) = ( 0.5000000 0.5000000 0.1500000), wk = 0.0032573 k( 280) = ( 0.5000000 0.5000000 0.1625000), wk = 0.0032573 k( 281) = ( 0.5000000 0.5000000 0.1750000), wk = 0.0032573 k( 282) = ( 0.5000000 0.5000000 0.1875000), wk = 0.0032573 k( 283) = ( 0.5000000 0.5000000 0.2000000), wk = 0.0032573 k( 284) = ( 0.5000000 0.5000000 0.2125000), wk = 0.0032573 k( 285) = ( 0.5000000 0.5000000 0.2250000), wk = 0.0032573 k( 286) = ( 0.5000000 0.5000000 0.2375000), wk = 0.0032573 k( 287) = ( 0.5000000 0.5000000 0.2500000), wk = 0.0032573 k( 288) = ( 0.5000000 0.5000000 0.2625000), wk = 0.0032573 k( 289) = ( 0.5000000 0.5000000 0.2750000), wk = 0.0032573 k( 290) = ( 0.5000000 0.5000000 0.2875000), wk = 0.0032573 k( 291) = ( 0.5000000 0.5000000 0.3000000), wk = 0.0032573 k( 292) = ( 0.5000000 0.5000000 0.3125000), wk = 0.0032573 k( 293) = ( 0.5000000 0.5000000 0.3250000), wk = 0.0032573 k( 294) = ( 0.5000000 0.5000000 0.3375000), wk = 0.0032573 k( 295) = ( 0.5000000 0.5000000 0.3500000), wk = 0.0032573 k( 296) = ( 0.5000000 0.5000000 0.3625000), wk = 0.0032573 k( 297) = ( 0.5000000 0.5000000 0.3750000), wk = 0.0032573 k( 298) = ( 0.5000000 0.5000000 0.3875000), wk = 0.0032573 k( 299) = ( 0.5000000 0.5000000 0.4000000), wk = 0.0032573 k( 300) = ( 0.5000000 0.5000000 0.4125000), wk = 0.0032573 k( 301) = ( 0.5000000 0.5000000 0.4250000), wk = 0.0032573 k( 302) = ( 0.5000000 0.5000000 0.4375000), wk = 0.0032573 k( 303) = ( 0.5000000 0.5000000 0.4500000), wk = 0.0032573 k( 304) = ( 0.5000000 0.5000000 0.4625000), wk = 0.0032573 k( 305) = ( 0.5000000 0.5000000 0.4750000), wk = 0.0032573 k( 306) = ( 0.5000000 0.5000000 0.4875000), wk = 0.0032573 k( 307) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0032573 Dense grid: 41755 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 40747 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 284, 48) NL pseudopotentials 0.24 Mb ( 142, 111) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1160) G-vector shells 0.00 Mb ( 295) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.83 Mb ( 284, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 111, 2, 48) Check: negative/imaginary core charge= -0.000004 0.000000 The potential is recalculated from file : ./BaTiO3.save/charge-density.dat Starting wfc are 34 randomized atomic wfcs + 14 random wfc Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.2 secs Computing kpt #: 2 total cpu time spent up to now is 3.0 secs Computing kpt #: 3 total cpu time spent up to now is 3.9 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 5.5 secs Computing kpt #: 6 total cpu time spent up to now is 6.3 secs Computing kpt #: 7 total cpu time spent up to now is 7.1 secs Computing kpt #: 8 total cpu time spent up to now is 7.9 secs Computing kpt #: 9 total cpu time spent up to now is 8.7 secs Computing kpt #: 10 total cpu time spent up to now is 9.5 secs Computing kpt #: 11 total cpu time spent up to now is 10.3 secs Computing kpt #: 12 total cpu time spent up to now is 11.0 secs Computing kpt #: 13 total cpu time spent up to now is 11.8 secs Computing kpt #: 14 total cpu time spent up to now is 12.6 secs Computing kpt #: 15 total cpu time spent up to now is 13.3 secs Computing kpt #: 16 total cpu time spent up to now is 14.1 secs Computing kpt #: 17 total cpu time spent up to now is 14.9 secs Computing kpt #: 18 total cpu time spent up to now is 15.6 secs Computing kpt #: 19 total cpu time spent up to now is 16.4 secs Computing kpt #: 20 total cpu time spent up to now is 17.1 secs Computing kpt #: 21 total cpu time spent up to now is 17.9 secs Computing kpt #: 22 total cpu time spent up to now is 18.6 secs Computing kpt #: 23 total cpu time spent up to now is 19.4 secs Computing kpt #: 24 total cpu time spent up to now is 20.1 secs Computing kpt #: 25 total cpu time spent up to now is 20.9 secs Computing kpt #: 26 total cpu time spent up to now is 21.6 secs Computing kpt #: 27 total cpu time spent up to now is 22.4 secs Computing kpt #: 28 total cpu time spent up to now is 23.1 secs Computing kpt #: 29 total cpu time spent up to now is 23.9 secs Computing kpt #: 30 total cpu time spent up to now is 24.6 secs Computing kpt #: 31 total cpu time spent up to now is 25.4 secs Computing kpt #: 32 total cpu time spent up to now is 26.1 secs Computing kpt #: 33 total cpu time spent up to now is 26.9 secs Computing kpt #: 34 total cpu time spent up to now is 27.7 secs Computing kpt #: 35 total cpu time spent up to now is 28.4 secs Computing kpt #: 36 total cpu time spent up to now is 29.2 secs Computing kpt #: 37 total cpu time spent up to now is 30.0 secs Computing kpt #: 38 total cpu time spent up to now is 30.7 secs Computing kpt #: 39 total cpu time spent up to now is 31.5 secs Computing kpt #: 40 total cpu time spent up to now is 32.2 secs Computing kpt #: 41 total cpu time spent up to now is 32.9 secs Computing kpt #: 42 total cpu time spent up to now is 33.6 secs Computing kpt #: 43 total cpu time spent up to now is 34.4 secs Computing kpt #: 44 total cpu time spent up to now is 35.2 secs Computing kpt #: 45 total cpu time spent up to now is 36.0 secs Computing kpt #: 46 total cpu time spent up to now is 36.7 secs Computing kpt #: 47 total cpu time spent up to now is 37.5 secs Computing kpt #: 48 total cpu time spent up to now is 38.2 secs Computing kpt #: 49 total cpu time spent up to now is 38.9 secs Computing kpt #: 50 total cpu time spent up to now is 39.7 secs Computing kpt #: 51 total cpu time spent up to now is 40.4 secs Computing kpt #: 52 total cpu time spent up to now is 41.1 secs Computing kpt #: 53 total cpu time spent up to now is 41.9 secs Computing kpt #: 54 total cpu time spent up to now is 42.6 secs Computing kpt #: 55 total cpu time spent up to now is 43.3 secs Computing kpt #: 56 total cpu time spent up to now is 44.0 secs Computing kpt #: 57 total cpu time spent up to now is 44.7 secs Computing kpt #: 58 total cpu time spent up to now is 45.4 secs Computing kpt #: 59 total cpu time spent up to now is 46.1 secs Computing kpt #: 60 total cpu time spent up to now is 46.8 secs Computing kpt #: 61 total cpu time spent up to now is 47.5 secs Computing kpt #: 62 total cpu time spent up to now is 48.1 secs Computing kpt #: 63 total cpu time spent up to now is 48.8 secs Computing kpt #: 64 total cpu time spent up to now is 49.5 secs Computing kpt #: 65 total cpu time spent up to now is 50.1 secs Computing kpt #: 66 total cpu time spent up to now is 50.8 secs Computing kpt #: 67 total cpu time spent up to now is 51.4 secs Computing kpt #: 68 total cpu time spent up to now is 52.1 secs Computing kpt #: 69 total cpu time spent up to now is 52.8 secs Computing kpt #: 70 total cpu time spent up to now is 53.4 secs Computing kpt #: 71 total cpu time spent up to now is 54.0 secs Computing kpt #: 72 total cpu time spent up to now is 54.7 secs Computing kpt #: 73 total cpu time spent up to now is 55.3 secs Computing kpt #: 74 total cpu time spent up to now is 55.9 secs Computing kpt #: 75 total cpu time spent up to now is 56.5 secs Computing kpt #: 76 total cpu time spent up to now is 57.1 secs Computing kpt #: 77 total cpu time spent up to now is 57.6 secs Computing kpt #: 78 total cpu time spent up to now is 58.2 secs Computing kpt #: 79 total cpu time spent up to now is 58.7 secs Computing kpt #: 80 total cpu time spent up to now is 59.2 secs Computing kpt #: 81 total cpu time spent up to now is 59.8 secs Computing kpt #: 82 total cpu time spent up to now is 60.3 secs Computing kpt #: 83 total cpu time spent up to now is 61.1 secs Computing kpt #: 84 total cpu time spent up to now is 61.8 secs Computing kpt #: 85 total cpu time spent up to now is 62.4 secs Computing kpt #: 86 total cpu time spent up to now is 63.0 secs Computing kpt #: 87 total cpu time spent up to now is 63.5 secs Computing kpt #: 88 total cpu time spent up to now is 64.0 secs Computing kpt #: 89 total cpu time spent up to now is 64.6 secs Computing kpt #: 90 total cpu time spent up to now is 65.1 secs Computing kpt #: 91 total cpu time spent up to now is 65.7 secs Computing kpt #: 92 total cpu time spent up to now is 66.4 secs Computing kpt #: 93 total cpu time spent up to now is 67.0 secs Computing kpt #: 94 total cpu time spent up to now is 67.7 secs Computing kpt #: 95 total cpu time spent up to now is 68.3 secs Computing kpt #: 96 total cpu time spent up to now is 69.0 secs Computing kpt #: 97 total cpu time spent up to now is 69.6 secs Computing kpt #: 98 total cpu time spent up to now is 70.3 secs Computing kpt #: 99 total cpu time spent up to now is 70.9 secs Computing kpt #: 100 total cpu time spent up to now is 71.6 secs Computing kpt #: 101 total cpu time spent up to now is 72.3 secs Computing kpt #: 102 total cpu time spent up to now is 72.9 secs Computing kpt #: 103 total cpu time spent up to now is 73.6 secs Computing kpt #: 104 total cpu time spent up to now is 74.3 secs Computing kpt #: 105 total cpu time spent up to now is 74.9 secs Computing kpt #: 106 total cpu time spent up to now is 75.6 secs Computing kpt #: 107 total cpu time spent up to now is 76.2 secs Computing kpt #: 108 total cpu time spent up to now is 77.0 secs Computing kpt #: 109 total cpu time spent up to now is 77.6 secs Computing kpt #: 110 total cpu time spent up to now is 78.3 secs Computing kpt #: 111 total cpu time spent up to now is 79.0 secs Computing kpt #: 112 total cpu time spent up to now is 79.6 secs Computing kpt #: 113 total cpu time spent up to now is 80.3 secs Computing kpt #: 114 total cpu time spent up to now is 81.0 secs Computing kpt #: 115 total cpu time spent up to now is 81.7 secs Computing kpt #: 116 total cpu time spent up to now is 82.4 secs Computing kpt #: 117 total cpu time spent up to now is 83.1 secs Computing kpt #: 118 total cpu time spent up to now is 83.8 secs Computing kpt #: 119 total cpu time spent up to now is 84.5 secs Computing kpt #: 120 total cpu time spent up to now is 85.2 secs Computing kpt #: 121 total cpu time spent up to now is 85.9 secs Computing kpt #: 122 total cpu time spent up to now is 86.6 secs Computing kpt #: 123 total cpu time spent up to now is 87.3 secs Computing kpt #: 124 total cpu time spent up to now is 88.0 secs Computing kpt #: 125 total cpu time spent up to now is 88.9 secs Computing kpt #: 126 total cpu time spent up to now is 89.7 secs Computing kpt #: 127 total cpu time spent up to now is 90.6 secs Computing kpt #: 128 total cpu time spent up to now is 91.3 secs Computing kpt #: 129 total cpu time spent up to now is 92.1 secs Computing kpt #: 130 total cpu time spent up to now is 93.2 secs Computing kpt #: 131 total cpu time spent up to now is 94.0 secs Computing kpt #: 132 total cpu time spent up to now is 94.8 secs Computing kpt #: 133 total cpu time spent up to now is 95.6 secs Computing kpt #: 134 total cpu time spent up to now is 96.3 secs Computing kpt #: 135 total cpu time spent up to now is 96.9 secs Computing kpt #: 136 total cpu time spent up to now is 97.6 secs Computing kpt #: 137 total cpu time spent up to now is 98.3 secs Computing kpt #: 138 total cpu time spent up to now is 99.0 secs Computing kpt #: 139 total cpu time spent up to now is 99.6 secs Computing kpt #: 140 total cpu time spent up to now is 100.2 secs Computing kpt #: 141 total cpu time spent up to now is 100.7 secs Computing kpt #: 142 total cpu time spent up to now is 101.4 secs Computing kpt #: 143 total cpu time spent up to now is 101.9 secs Computing kpt #: 144 total cpu time spent up to now is 102.5 secs Computing kpt #: 145 total cpu time spent up to now is 103.0 secs Computing kpt #: 146 total cpu time spent up to now is 103.6 secs Computing kpt #: 147 total cpu time spent up to now is 104.2 secs Computing kpt #: 148 total cpu time spent up to now is 104.8 secs Computing kpt #: 149 total cpu time spent up to now is 105.5 secs Computing kpt #: 150 total cpu time spent up to now is 106.1 secs Computing kpt #: 151 total cpu time spent up to now is 107.0 secs Computing kpt #: 152 total cpu time spent up to now is 107.7 secs Computing kpt #: 153 total cpu time spent up to now is 108.5 secs Computing kpt #: 154 total cpu time spent up to now is 109.4 secs Computing kpt #: 155 total cpu time spent up to now is 110.2 secs Computing kpt #: 156 total cpu time spent up to now is 110.9 secs Computing kpt #: 157 total cpu time spent up to now is 111.8 secs Computing kpt #: 158 total cpu time spent up to now is 112.7 secs Computing kpt #: 159 total cpu time spent up to now is 113.6 secs Computing kpt #: 160 total cpu time spent up to now is 114.4 secs Computing kpt #: 161 total cpu time spent up to now is 115.2 secs Computing kpt #: 162 total cpu time spent up to now is 116.3 secs Computing kpt #: 163 total cpu time spent up to now is 117.1 secs Computing kpt #: 164 total cpu time spent up to now is 117.8 secs Computing kpt #: 165 total cpu time spent up to now is 118.8 secs Computing kpt #: 166 total cpu time spent up to now is 119.8 secs Computing kpt #: 167 total cpu time spent up to now is 120.8 secs Computing kpt #: 168 total cpu time spent up to now is 121.5 secs Computing kpt #: 169 total cpu time spent up to now is 122.5 secs Computing kpt #: 170 total cpu time spent up to now is 123.5 secs Computing kpt #: 171 total cpu time spent up to now is 124.5 secs Computing kpt #: 172 total cpu time spent up to now is 125.6 secs Computing kpt #: 173 total cpu time spent up to now is 126.4 secs Computing kpt #: 174 total cpu time spent up to now is 127.3 secs Computing kpt #: 175 total cpu time spent up to now is 128.0 secs Computing kpt #: 176 total cpu time spent up to now is 129.0 secs Computing kpt #: 177 total cpu time spent up to now is 129.7 secs Computing kpt #: 178 total cpu time spent up to now is 130.5 secs Computing kpt #: 179 total cpu time spent up to now is 131.2 secs Computing kpt #: 180 total cpu time spent up to now is 132.0 secs Computing kpt #: 181 total cpu time spent up to now is 132.8 secs Computing kpt #: 182 total cpu time spent up to now is 133.5 secs Computing kpt #: 183 total cpu time spent up to now is 134.3 secs Computing kpt #: 184 total cpu time spent up to now is 135.1 secs Computing kpt #: 185 total cpu time spent up to now is 135.9 secs Computing kpt #: 186 total cpu time spent up to now is 136.8 secs Computing kpt #: 187 total cpu time spent up to now is 137.7 secs Computing kpt #: 188 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 139.2 secs Computing kpt #: 189 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 140.7 secs Computing kpt #: 190 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 142.3 secs Computing kpt #: 191 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 143.9 secs Computing kpt #: 192 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 145.4 secs Computing kpt #: 193 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 147.0 secs Computing kpt #: 194 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 148.5 secs Computing kpt #: 195 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 150.1 secs Computing kpt #: 196 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 151.6 secs Computing kpt #: 197 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 153.2 secs Computing kpt #: 198 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 154.7 secs Computing kpt #: 199 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 156.3 secs Computing kpt #: 200 total cpu time spent up to now is 157.7 secs Computing kpt #: 201 c_bands: 2 eigenvalues not converged total cpu time spent up to now is 159.3 secs Computing kpt #: 202 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 160.7 secs Computing kpt #: 203 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 162.2 secs Computing kpt #: 204 total cpu time spent up to now is 163.6 secs Computing kpt #: 205 total cpu time spent up to now is 164.3 secs Computing kpt #: 206 c_bands: 1 eigenvalues not converged total cpu time spent up to now is 165.8 secs Computing kpt #: 207 total cpu time spent up to now is 166.4 secs Computing kpt #: 208 total cpu time spent up to now is 167.1 secs Computing kpt #: 209 total cpu time spent up to now is 167.7 secs Computing kpt #: 210 total cpu time spent up to now is 168.3 secs Computing kpt #: 211 total cpu time spent up to now is 168.9 secs Computing kpt #: 212 total cpu time spent up to now is 169.6 secs Computing kpt #: 213 total cpu time spent up to now is 170.3 secs Computing kpt #: 214 total cpu time spent up to now is 170.9 secs Computing kpt #: 215 total cpu time spent up to now is 171.9 secs Computing kpt #: 216 total cpu time spent up to now is 173.3 secs Computing kpt #: 217 total cpu time spent up to now is 174.7 secs Computing kpt #: 218 total cpu time spent up to now is 176.0 secs Computing kpt #: 219 total cpu time spent up to now is 177.4 secs Computing kpt #: 220 total cpu time spent up to now is 178.5 secs Computing kpt #: 221 total cpu time spent up to now is 179.9 secs Computing kpt #: 222 total cpu time spent up to now is 181.1 secs Computing kpt #: 223 total cpu time spent up to now is 182.1 secs Computing kpt #: 224 total cpu time spent up to now is 183.2 secs Computing kpt #: 225 total cpu time spent up to now is 184.2 secs Computing kpt #: 226 total cpu time spent up to now is 185.2 secs Computing kpt #: 227 total cpu time spent up to now is 186.3 secs Computing kpt #: 228 total cpu time spent up to now is 187.3 secs Computing kpt #: 229 total cpu time spent up to now is 188.4 secs Computing kpt #: 230 total cpu time spent up to now is 189.5 secs Computing kpt #: 231 total cpu time spent up to now is 190.4 secs Computing kpt #: 232 total cpu time spent up to now is 191.2 secs Computing kpt #: 233 total cpu time spent up to now is 192.1 secs Computing kpt #: 234 total cpu time spent up to now is 193.0 secs Computing kpt #: 235 total cpu time spent up to now is 193.9 secs Computing kpt #: 236 total cpu time spent up to now is 194.8 secs Computing kpt #: 237 total cpu time spent up to now is 195.5 secs Computing kpt #: 238 total cpu time spent up to now is 196.3 secs Computing kpt #: 239 total cpu time spent up to now is 197.0 secs Computing kpt #: 240 total cpu time spent up to now is 197.7 secs Computing kpt #: 241 total cpu time spent up to now is 198.4 secs Computing kpt #: 242 total cpu time spent up to now is 199.1 secs Computing kpt #: 243 total cpu time spent up to now is 199.8 secs Computing kpt #: 244 total cpu time spent up to now is 200.5 secs Computing kpt #: 245 total cpu time spent up to now is 201.2 secs Computing kpt #: 246 total cpu time spent up to now is 201.9 secs Computing kpt #: 247 total cpu time spent up to now is 202.6 secs Computing kpt #: 248 total cpu time spent up to now is 203.3 secs Computing kpt #: 249 total cpu time spent up to now is 204.0 secs Computing kpt #: 250 total cpu time spent up to now is 204.6 secs Computing kpt #: 251 total cpu time spent up to now is 205.3 secs Computing kpt #: 252 total cpu time spent up to now is 206.1 secs Computing kpt #: 253 total cpu time spent up to now is 206.8 secs Computing kpt #: 254 total cpu time spent up to now is 207.5 secs Computing kpt #: 255 total cpu time spent up to now is 208.3 secs Computing kpt #: 256 total cpu time spent up to now is 209.0 secs Computing kpt #: 257 total cpu time spent up to now is 209.7 secs Computing kpt #: 258 total cpu time spent up to now is 210.4 secs Computing kpt #: 259 total cpu time spent up to now is 211.1 secs Computing kpt #: 260 total cpu time spent up to now is 211.9 secs Computing kpt #: 261 total cpu time spent up to now is 212.6 secs Computing kpt #: 262 total cpu time spent up to now is 213.4 secs Computing kpt #: 263 total cpu time spent up to now is 214.1 secs Computing kpt #: 264 total cpu time spent up to now is 214.9 secs Computing kpt #: 265 total cpu time spent up to now is 215.7 secs Computing kpt #: 266 total cpu time spent up to now is 216.4 secs Computing kpt #: 267 total cpu time spent up to now is 216.9 secs Computing kpt #: 268 total cpu time spent up to now is 217.5 secs Computing kpt #: 269 total cpu time spent up to now is 218.0 secs Computing kpt #: 270 total cpu time spent up to now is 218.5 secs Computing kpt #: 271 total cpu time spent up to now is 219.1 secs Computing kpt #: 272 total cpu time spent up to now is 219.6 secs Computing kpt #: 273 total cpu time spent up to now is 220.2 secs Computing kpt #: 274 total cpu time spent up to now is 220.7 secs Computing kpt #: 275 total cpu time spent up to now is 221.3 secs Computing kpt #: 276 total cpu time spent up to now is 221.8 secs Computing kpt #: 277 total cpu time spent up to now is 222.4 secs Computing kpt #: 278 total cpu time spent up to now is 222.9 secs Computing kpt #: 279 total cpu time spent up to now is 223.4 secs Computing kpt #: 280 total cpu time spent up to now is 224.0 secs Computing kpt #: 281 total cpu time spent up to now is 224.5 secs Computing kpt #: 282 total cpu time spent up to now is 225.2 secs Computing kpt #: 283 total cpu time spent up to now is 225.8 secs Computing kpt #: 284 total cpu time spent up to now is 226.4 secs Computing kpt #: 285 total cpu time spent up to now is 227.1 secs Computing kpt #: 286 total cpu time spent up to now is 227.8 secs Computing kpt #: 287 total cpu time spent up to now is 228.6 secs Computing kpt #: 288 total cpu time spent up to now is 229.4 secs Computing kpt #: 289 total cpu time spent up to now is 230.2 secs Computing kpt #: 290 total cpu time spent up to now is 231.1 secs Computing kpt #: 291 total cpu time spent up to now is 231.9 secs Computing kpt #: 292 total cpu time spent up to now is 232.7 secs Computing kpt #: 293 total cpu time spent up to now is 233.5 secs Computing kpt #: 294 total cpu time spent up to now is 234.2 secs Computing kpt #: 295 total cpu time spent up to now is 235.0 secs Computing kpt #: 296 total cpu time spent up to now is 235.9 secs Computing kpt #: 297 total cpu time spent up to now is 236.8 secs Computing kpt #: 298 total cpu time spent up to now is 237.6 secs Computing kpt #: 299 total cpu time spent up to now is 238.4 secs Computing kpt #: 300 total cpu time spent up to now is 239.3 secs Computing kpt #: 301 total cpu time spent up to now is 240.2 secs Computing kpt #: 302 total cpu time spent up to now is 241.2 secs Computing kpt #: 303 total cpu time spent up to now is 241.8 secs Computing kpt #: 304 total cpu time spent up to now is 242.6 secs Computing kpt #: 305 total cpu time spent up to now is 243.5 secs Computing kpt #: 306 total cpu time spent up to now is 244.1 secs Computing kpt #: 307 total cpu time spent up to now is 244.7 secs ethr = 2.50E-08, avg # of iterations = 39.2 total cpu time spent up to now is 244.7 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -45.6748 -45.6748 -22.3492 -22.3492 -21.6949 -21.6949 -21.6949 -21.6949 -13.8826 -13.8826 -6.1445 -6.1445 -5.4819 -5.4819 -5.4819 -5.4819 -0.4214 -0.4214 1.4741 1.4741 1.4741 1.4741 8.3406 8.3406 8.5843 8.5843 8.5843 8.5843 9.6320 9.6320 9.6320 9.6320 9.6476 9.6476 10.5798 10.5798 10.7239 10.7239 10.7239 10.7239 12.6388 12.6388 12.6388 12.6388 12.6695 12.6695 14.9808 14.9808 k = 0.0000 0.0125-0.0000 ( 5097 PWs) bands (ev): -45.6748 -45.6748 -22.3492 -22.3492 -21.6949 -21.6949 -21.6949 -21.6949 -13.8824 -13.8824 -6.1445 -6.1445 -5.4819 -5.4819 -5.4819 -5.4819 -0.4210 -0.4210 1.4744 1.4744 1.4747 1.4747 8.3396 8.3396 8.5822 8.5822 8.5838 8.5838 9.6299 9.6299 9.6303 9.6303 9.6457 9.6457 10.5773 10.5773 10.7202 10.7202 10.7225 10.7225 12.6402 12.6402 12.6426 12.6426 12.6722 12.6722 14.9809 14.9809 k = 0.0000 0.0250-0.0000 ( 5097 PWs) bands (ev): -45.6748 -45.6748 -22.3493 -22.3493 -21.6951 -21.6951 -21.6949 -21.6949 -13.8818 -13.8818 -6.1447 -6.1447 -5.4817 -5.4817 -5.4817 -5.4817 -0.4199 -0.4199 1.4753 1.4753 1.4765 1.4765 8.3363 8.3363 8.5758 8.5758 8.5823 8.5823 9.6236 9.6236 9.6252 9.6252 9.6401 9.6401 10.5697 10.5697 10.7095 10.7095 10.7182 10.7182 12.6433 12.6433 12.6538 12.6538 12.6810 12.6810 14.9809 14.9811 k = 0.0000 0.0375-0.0000 ( 5089 PWs) bands (ev): -45.6748 -45.6748 -22.3494 -22.3494 -21.6954 -21.6954 -21.6948 -21.6948 -13.8808 -13.8808 -6.1450 -6.1450 -5.4814 -5.4814 -5.4814 -5.4814 -0.4179 -0.4179 1.4769 1.4769 1.4794 1.4794 8.3307 8.3307 8.5653 8.5653 8.5797 8.5797 9.6133 9.6133 9.6165 9.6165 9.6309 9.6309 10.5566 10.5566 10.6927 10.6927 10.7112 10.7112 12.6467 12.6467 12.6723 12.6723 12.6973 12.6973 14.9810 14.9810 k = 0.0000 0.0500-0.0000 ( 5089 PWs) bands (ev): -45.6748 -45.6748 -22.3496 -22.3496 -21.6959 -21.6959 -21.6948 -21.6948 -13.8793 -13.8793 -6.1455 -6.1455 -5.4810 -5.4810 -5.4808 -5.4808 -0.4152 -0.4152 1.4790 1.4790 1.4836 1.4836 8.3225 8.3225 8.5511 8.5511 8.5761 8.5761 9.5990 9.5990 9.6043 9.6043 9.6185 9.6185 10.5372 10.5372 10.6712 10.6712 10.7016 10.7016 12.6498 12.6498 12.6977 12.6977 12.7212 12.7212 14.9812 14.9812 k = 0.0000 0.0625-0.0000 ( 5085 PWs) bands (ev): -45.6748 -45.6748 -22.3499 -22.3499 -21.6964 -21.6964 -21.6948 -21.6948 -13.8775 -13.8775 -6.1463 -6.1463 -5.4805 -5.4805 -5.4799 -5.4799 -0.4118 -0.4118 1.4818 1.4818 1.4888 1.4888 8.3111 8.3111 8.5339 8.5339 8.5714 8.5714 9.5812 9.5812 9.5884 9.5884 9.6035 9.6035 10.5102 10.5102 10.6470 10.6470 10.6896 10.6896 12.6529 12.6529 12.7297 12.7297 12.7523 12.7523 14.9814 14.9814 k = 0.0000 0.0750-0.0000 ( 5077 PWs) bands (ev): -45.6748 -45.6748 -22.3501 -22.3501 -21.6971 -21.6971 -21.6947 -21.6947 -13.8753 -13.8753 -6.1475 -6.1475 -5.4799 -5.4799 -5.4787 -5.4787 -0.4076 -0.4076 1.4851 1.4851 1.4952 1.4952 8.2960 8.2960 8.5143 8.5143 8.5655 8.5655 9.5599 9.5599 9.5690 9.5690 9.5861 9.5861 10.4750 10.4750 10.6220 10.6220 10.6755 10.6755 12.6560 12.6560 12.7677 12.7677 12.7898 12.7898 14.9816 14.9816 k = 0.0000 0.0875-0.0000 ( 5077 PWs) bands (ev): -45.6747 -45.6747 -22.3505 -22.3505 -21.6979 -21.6979 -21.6947 -21.6947 -13.8727 -13.8727 -6.1491 -6.1491 -5.4792 -5.4792 -5.4769 -5.4769 -0.4028 -0.4028 1.4890 1.4890 1.5026 1.5026 8.2765 8.2765 8.4933 8.4933 8.5584 8.5584 9.5357 9.5357 9.5465 9.5465 9.5665 9.5665 10.4313 10.4313 10.5973 10.5973 10.6595 10.6595 12.6593 12.6593 12.8112 12.8112 12.8330 12.8330 14.9819 14.9819 k = 0.0000 0.1000-0.0000 ( 5089 PWs) bands (ev): -45.6747 -45.6747 -22.3508 -22.3508 -21.6988 -21.6988 -21.6946 -21.6946 -13.8698 -13.8698 -6.1512 -6.1512 -5.4784 -5.4784 -5.4744 -5.4744 -0.3973 -0.3973 1.4934 1.4934 1.5111 1.5111 8.2517 8.2517 8.4717 8.4717 8.5501 8.5501 9.5088 9.5088 9.5214 9.5214 9.5448 9.5448 10.3801 10.3801 10.5734 10.5734 10.6417 10.6417 12.6630 12.6630 12.8598 12.8598 12.8814 12.8814 14.9821 14.9821 k = 0.0000 0.1125-0.0000 ( 5089 PWs) bands (ev): -45.6747 -45.6747 -22.3513 -22.3513 -21.6998 -21.6998 -21.6946 -21.6946 -13.8665 -13.8665 -6.1541 -6.1541 -5.4775 -5.4775 -5.4713 -5.4713 -0.3912 -0.3912 1.4984 1.4984 1.5205 1.5205 8.2212 8.2212 8.4506 8.4506 8.5405 8.5405 9.4797 9.4797 9.4942 9.4942 9.5211 9.5211 10.3224 10.3224 10.5500 10.5500 10.6225 10.6225 12.6670 12.6670 12.9127 12.9127 12.9342 12.9342 14.9824 14.9824 k = 0.0000 0.1250-0.0000 ( 5097 PWs) bands (ev): -45.6747 -45.6747 -22.3517 -22.3517 -21.7009 -21.7009 -21.6945 -21.6945 -13.8628 -13.8628 -6.1576 -6.1576 -5.4766 -5.4766 -5.4672 -5.4672 -0.3845 -0.3845 1.5038 1.5038 1.5309 1.5309 8.1846 8.1846 8.4303 8.4303 8.5296 8.5296 9.4488 9.4488 9.4655 9.4655 9.4956 9.4956 10.2598 10.2598 10.5270 10.5270 10.6021 10.6021 12.6713 12.6713 12.9695 12.9695 12.9910 12.9910 14.9828 14.9828 k = 0.0000 0.1375-0.0000 ( 5089 PWs) bands (ev): -45.6746 -45.6746 -22.3522 -22.3522 -21.7020 -21.7020 -21.6944 -21.6944 -13.8589 -13.8589 -6.1620 -6.1620 -5.4755 -5.4755 -5.4622 -5.4622 -0.3774 -0.3774 1.5097 1.5097 1.5421 1.5421 8.1421 8.1421 8.4110 8.4110 8.5172 8.5172 9.4164 9.4164 9.4357 9.4357 9.4684 9.4684 10.1934 10.1934 10.5040 10.5040 10.5806 10.5806 12.6759 12.6759 13.0296 13.0296 13.0510 13.0510 14.9831 14.9831 k = 0.0000 0.1500-0.0000 ( 5097 PWs) bands (ev): -45.6746 -45.6746 -22.3528 -22.3528 -21.7033 -21.7033 -21.6944 -21.6944 -13.8547 -13.8547 -6.1674 -6.1674 -5.4744 -5.4744 -5.4560 -5.4560 -0.3698 -0.3698 1.5161 1.5161 1.5542 1.5542 8.0940 8.0940 8.3926 8.3926 8.5034 8.5034 9.3830 9.3830 9.4052 9.4052 9.4398 9.4398 10.1243 10.1243 10.4811 10.4811 10.5583 10.5583 12.6808 12.6808 13.0924 13.0924 13.1140 13.1140 14.9834 14.9834 k = 0.0000 0.1625-0.0000 ( 5105 PWs) bands (ev): -45.6745 -45.6745 -22.3533 -22.3533 -21.7046 -21.7046 -21.6943 -21.6943 -13.8503 -13.8503 -6.1737 -6.1737 -5.4732 -5.4732 -5.4488 -5.4488 -0.3617 -0.3617 1.5228 1.5228 1.5670 1.5670 8.0412 8.0412 8.3749 8.3749 8.4880 8.4880 9.3490 9.3490 9.3747 9.3747 9.4099 9.4099 10.0533 10.0533 10.4582 10.4582 10.5353 10.5353 12.6860 12.6860 13.1576 13.1576 13.1792 13.1792 14.9837 14.9837 k = 0.0000 0.1750-0.0000 ( 5109 PWs) bands (ev): -45.6745 -45.6745 -22.3539 -22.3539 -21.7060 -21.7060 -21.6942 -21.6942 -13.8456 -13.8456 -6.1809 -6.1809 -5.4719 -5.4719 -5.4403 -5.4403 -0.3534 -0.3534 1.5299 1.5299 1.5804 1.5804 7.9841 7.9841 8.3575 8.3575 8.4712 8.4712 9.3148 9.3148 9.3444 9.3444 9.3791 9.3791 9.9812 9.9812 10.4353 10.4353 10.5119 10.5119 12.6915 12.6915 13.2245 13.2245 13.2462 13.2462 14.9841 14.9841 k = 0.0000 0.1875-0.0000 ( 5117 PWs) bands (ev): -45.6745 -45.6745 -22.3546 -22.3546 -21.7074 -21.7074 -21.6941 -21.6941 -13.8407 -13.8407 -6.1892 -6.1892 -5.4706 -5.4706 -5.4307 -5.4307 -0.3447 -0.3447 1.5374 1.5374 1.5944 1.5944 7.9236 7.9236 8.3401 8.3401 8.4528 8.4528 9.2807 9.2807 9.3146 9.3146 9.3475 9.3475 9.9087 9.9087 10.4124 10.4124 10.4880 10.4880 12.6972 12.6972 13.2928 13.2928 13.3146 13.3146 14.9844 14.9844 k = 0.0000 0.2000-0.0000 ( 5121 PWs) bands (ev): -45.6744 -45.6744 -22.3552 -22.3552 -21.7089 -21.7089 -21.6940 -21.6940 -13.8357 -13.8357 -6.1984 -6.1984 -5.4692 -5.4692 -5.4199 -5.4199 -0.3358 -0.3358 1.5451 1.5451 1.6090 1.6090 7.8603 7.8603 8.3225 8.3225 8.4329 8.4329 9.2470 9.2470 9.2859 9.2859 9.3153 9.3153 9.8364 9.8364 10.3897 10.3897 10.4640 10.4640 12.7031 12.7031 13.3620 13.3620 13.3839 13.3839 14.9847 14.9847 k = 0.0000 0.2125-0.0000 ( 5113 PWs) bands (ev): -45.6744 -45.6744 -22.3559 -22.3559 -21.7104 -21.7104 -21.6939 -21.6939 -13.8304 -13.8304 -6.2086 -6.2086 -5.4678 -5.4678 -5.4080 -5.4080 -0.3267 -0.3267 1.5531 1.5531 1.6239 1.6239 7.7948 7.7948 8.3046 8.3046 8.4117 8.4117 9.2140 9.2140 9.2582 9.2582 9.2828 9.2828 9.7646 9.7646 10.3671 10.3671 10.4400 10.4400 12.7092 12.7092 13.4317 13.4317 13.4537 13.4537 14.9851 14.9851 k = 0.0000 0.2250-0.0000 ( 5121 PWs) bands (ev): -45.6743 -45.6743 -22.3566 -22.3566 -21.7119 -21.7119 -21.6938 -21.6938 -13.8251 -13.8251 -6.2195 -6.2195 -5.4664 -5.4664 -5.3950 -5.3950 -0.3174 -0.3174 1.5612 1.5612 1.6392 1.6392 7.7277 7.7277 8.2863 8.2863 8.3890 8.3890 9.1820 9.1820 9.2320 9.2320 9.2502 9.2502 9.6939 9.6939 10.3449 10.3449 10.4160 10.4160 12.7154 12.7154 13.5015 13.5015 13.5237 13.5237 14.9854 14.9854 k = 0.0000 0.2375-0.0000 ( 5121 PWs) bands (ev): -45.6743 -45.6743 -22.3573 -22.3573 -21.7135 -21.7135 -21.6937 -21.6937 -13.8197 -13.8197 -6.2312 -6.2312 -5.4650 -5.4650 -5.3810 -5.3810 -0.3082 -0.3082 1.5695 1.5695 1.6547 1.6547 7.6596 7.6596 8.2675 8.2675 8.3652 8.3652 9.1512 9.1512 9.2071 9.2071 9.2177 9.2177 9.6247 9.6247 10.3230 10.3230 10.3922 10.3922 12.7217 12.7217 13.5711 13.5711 13.5934 13.5934 14.9857 14.9857 k = 0.0000 0.2500-0.0000 ( 5109 PWs) bands (ev): -45.6742 -45.6742 -22.3580 -22.3580 -21.7150 -21.7150 -21.6936 -21.6936 -13.8143 -13.8143 -6.2435 -6.2435 -5.4635 -5.4635 -5.3663 -5.3663 -0.2989 -0.2989 1.5779 1.5779 1.6704 1.6704 7.5909 7.5909 8.2482 8.2482 8.3404 8.3404 9.1217 9.1217 9.1830 9.1830 9.1864 9.1864 9.5571 9.5571 10.3016 10.3016 10.3687 10.3687 12.7280 12.7280 13.6400 13.6400 13.6626 13.6626 14.9861 14.9861 k = 0.0000 0.2625-0.0000 ( 5125 PWs) bands (ev): -45.6742 -45.6742 -22.3587 -22.3587 -21.7166 -21.7166 -21.6936 -21.6936 -13.8088 -13.8088 -6.2563 -6.2563 -5.4621 -5.4621 -5.3508 -5.3508 -0.2896 -0.2896 1.5864 1.5864 1.6861 1.6861 7.5221 7.5221 8.2285 8.2285 8.3148 8.3148 9.0937 9.0937 9.1530 9.1530 9.1632 9.1632 9.4915 9.4915 10.2807 10.2807 10.3456 10.3456 12.7344 12.7344 13.7080 13.7080 13.7307 13.7307 14.9864 14.9864 k = 0.0000 0.2750-0.0000 ( 5125 PWs) bands (ev): -45.6742 -45.6742 -22.3594 -22.3594 -21.7181 -21.7181 -21.6935 -21.6935 -13.8034 -13.8034 -6.2695 -6.2695 -5.4606 -5.4606 -5.3348 -5.3348 -0.2805 -0.2805 1.5948 1.5948 1.7017 1.7017 7.4539 7.4539 8.2084 8.2084 8.2886 8.2886 9.0672 9.0672 9.1219 9.1219 9.1432 9.1432 9.4282 9.4282 10.2604 10.2604 10.3231 10.3231 12.7408 12.7408 13.7748 13.7748 13.7976 13.7976 14.9867 14.9867 k = 0.0000 0.2875-0.0000 ( 5117 PWs) bands (ev): -45.6741 -45.6741 -22.3601 -22.3601 -21.7196 -21.7196 -21.6934 -21.6934 -13.7980 -13.7980 -6.2829 -6.2829 -5.4592 -5.4592 -5.3184 -5.3184 -0.2715 -0.2715 1.6032 1.6032 1.7172 1.7172 7.3866 7.3866 8.1882 8.1882 8.2620 8.2620 9.0424 9.0424 9.0915 9.0915 9.1250 9.1250 9.3673 9.3673 10.2408 10.2408 10.3013 10.3013 12.7471 12.7471 13.8399 13.8399 13.8629 13.8629 14.9870 14.9870 k = 0.0000 0.3000-0.0000 ( 5113 PWs) bands (ev): -45.6741 -45.6741 -22.3608 -22.3608 -21.7211 -21.7211 -21.6933 -21.6933 -13.7927 -13.7927 -6.2964 -6.2964 -5.4578 -5.4578 -5.3017 -5.3017 -0.2627 -0.2627 1.6114 1.6114 1.7325 1.7325 7.3206 7.3206 8.1678 8.1678 8.2354 8.2354 9.0193 9.0193 9.0620 9.0620 9.1084 9.1084 9.3091 9.3091 10.2220 10.2220 10.2802 10.2802 12.7533 12.7533 13.9031 13.9031 13.9264 13.9264 14.9873 14.9873 k = 0.0000 0.3125-0.0000 ( 5113 PWs) bands (ev): -45.6740 -45.6740 -22.3615 -22.3615 -21.7225 -21.7225 -21.6932 -21.6932 -13.7876 -13.7876 -6.3099 -6.3099 -5.4564 -5.4564 -5.2851 -5.2851 -0.2541 -0.2541 1.6195 1.6195 1.7474 1.7474 7.2564 7.2564 8.1475 8.1475 8.2089 8.2089 8.9978 8.9978 9.0337 9.0337 9.0934 9.0934 9.2537 9.2537 10.2040 10.2040 10.2599 10.2599 12.7594 12.7594 13.9642 13.9642 13.9876 13.9876 14.9876 14.9876 k = 0.0000 0.3250-0.0000 ( 5114 PWs) bands (ev): -45.6740 -45.6740 -22.3621 -22.3621 -21.7239 -21.7239 -21.6931 -21.6931 -13.7825 -13.7825 -6.3231 -6.3231 -5.4551 -5.4551 -5.2685 -5.2685 -0.2459 -0.2459 1.6274 1.6274 1.7619 1.7619 7.1945 7.1945 8.1275 8.1275 8.1828 8.1828 8.9780 8.9780 9.0065 9.0065 9.0797 9.0797 9.2012 9.2012 10.1868 10.1868 10.2405 10.2405 12.7653 12.7653 14.0228 14.0228 14.0463 14.0463 14.9878 14.9878 k = 0.0000 0.3375-0.0000 ( 5106 PWs) bands (ev): -45.6739 -45.6739 -22.3628 -22.3628 -21.7252 -21.7252 -21.6930 -21.6930 -13.7777 -13.7777 -6.3361 -6.3361 -5.4538 -5.4538 -5.2522 -5.2522 -0.2381 -0.2381 1.6350 1.6350 1.7758 1.7758 7.1351 7.1351 8.1078 8.1078 8.1575 8.1575 8.9598 8.9598 8.9807 8.9807 9.0674 9.0674 9.1519 9.1519 10.1706 10.1706 10.2221 10.2221 12.7710 12.7710 14.0786 14.0786 14.1024 14.1024 14.9881 14.9881 k = 0.0000 0.3500-0.0000 ( 5114 PWs) bands (ev): -45.6739 -45.6739 -22.3634 -22.3634 -21.7265 -21.7265 -21.6929 -21.6929 -13.7731 -13.7731 -6.3486 -6.3486 -5.4526 -5.4526 -5.2364 -5.2364 -0.2306 -0.2306 1.6423 1.6423 1.7891 1.7891 7.0786 7.0786 8.0888 8.0888 8.1330 8.1330 8.9431 8.9431 8.9563 8.9563 9.0564 9.0564 9.1058 9.1058 10.1554 10.1554 10.2048 10.2048 12.7764 12.7764 14.1315 14.1315 14.1554 14.1554 14.9884 14.9884 k = 0.0000 0.3625-0.0000 ( 5114 PWs) bands (ev): -45.6739 -45.6739 -22.3640 -22.3640 -21.7277 -21.7277 -21.6929 -21.6929 -13.7687 -13.7687 -6.3606 -6.3606 -5.4515 -5.4515 -5.2211 -5.2211 -0.2236 -0.2236 1.6492 1.6492 1.8017 1.8017 7.0254 7.0254 8.0705 8.0705 8.1097 8.1097 8.9279 8.9279 8.9336 8.9336 9.0465 9.0465 9.0631 9.0631 10.1413 10.1413 10.1887 10.1887 12.7816 12.7816 14.1811 14.1811 14.2051 14.2051 14.9886 14.9886 k = 0.0000 0.3750-0.0000 ( 5118 PWs) bands (ev): -45.6738 -45.6738 -22.3645 -22.3645 -21.7288 -21.7288 -21.6928 -21.6928 -13.7646 -13.7646 -6.3719 -6.3719 -5.4504 -5.4504 -5.2066 -5.2066 -0.2170 -0.2170 1.6557 1.6557 1.8136 1.8136 6.9758 6.9758 8.0532 8.0532 8.0877 8.0877 8.9125 8.9125 8.9141 8.9141 9.0239 9.0239 9.0377 9.0377 10.1282 10.1282 10.1737 10.1737 12.7864 12.7864 14.2272 14.2272 14.2514 14.2514 14.9888 14.9888 k = 0.0000 0.3875-0.0000 ( 5118 PWs) bands (ev): -45.6738 -45.6738 -22.3650 -22.3650 -21.7298 -21.7298 -21.6927 -21.6927 -13.7608 -13.7608 -6.3825 -6.3825 -5.4494 -5.4494 -5.1930 -5.1930 -0.2110 -0.2110 1.6617 1.6617 1.8245 1.8245 6.9300 6.9300 8.0369 8.0369 8.0672 8.0672 8.8931 8.8931 8.9015 8.9015 8.9884 8.9884 9.0300 9.0300 10.1163 10.1163 10.1600 10.1600 12.7909 12.7909 14.2696 14.2696 14.2940 14.2940 14.9890 14.9890 k = 0.0000 0.4000-0.0000 ( 5110 PWs) bands (ev): -45.6738 -45.6738 -22.3655 -22.3655 -21.7307 -21.7307 -21.6927 -21.6927 -13.7573 -13.7573 -6.3921 -6.3921 -5.4485 -5.4485 -5.1805 -5.1805 -0.2055 -0.2055 1.6673 1.6673 1.8345 1.8345 6.8883 6.8883 8.0220 8.0220 8.0484 8.0484 8.8756 8.8756 8.8900 8.8900 8.9569 8.9569 9.0232 9.0232 10.1056 10.1056 10.1477 10.1477 12.7950 12.7950 14.3082 14.3082 14.3327 14.3327 14.9892 14.9892 k = 0.0000 0.4125-0.0000 ( 5102 PWs) bands (ev): -45.6738 -45.6738 -22.3659 -22.3659 -21.7315 -21.7315 -21.6926 -21.6926 -13.7542 -13.7542 -6.4009 -6.4009 -5.4477 -5.4477 -5.1691 -5.1691 -0.2005 -0.2005 1.6722 1.6722 1.8435 1.8435 6.8510 6.8510 8.0085 8.0085 8.0315 8.0315 8.8600 8.8600 8.8793 8.8793 8.9295 8.9295 9.0174 9.0174 10.0960 10.0960 10.1366 10.1366 12.7987 12.7987 14.3427 14.3427 14.3672 14.3672 14.9894 14.9894 k = 0.0000 0.4250-0.0000 ( 5106 PWs) bands (ev): -45.6737 -45.6737 -22.3663 -22.3663 -21.7323 -21.7323 -21.6926 -21.6926 -13.7515 -13.7515 -6.4086 -6.4086 -5.4470 -5.4470 -5.1590 -5.1590 -0.1962 -0.1962 1.6766 1.6766 1.8514 1.8514 6.8183 6.8183 7.9965 7.9965 8.0166 8.0166 8.8463 8.8463 8.8687 8.8687 8.9070 8.9070 9.0124 9.0124 10.0877 10.0877 10.1270 10.1270 12.8019 12.8019 14.3729 14.3729 14.3976 14.3976 14.9895 14.9895 k = 0.0000 0.4375-0.0000 ( 5094 PWs) bands (ev): -45.6737 -45.6737 -22.3666 -22.3666 -21.7329 -21.7329 -21.6925 -21.6925 -13.7491 -13.7491 -6.4153 -6.4153 -5.4463 -5.4463 -5.1503 -5.1503 -0.1925 -0.1925 1.6804 1.6804 1.8582 1.8582 6.7903 6.7903 7.9861 7.9861 8.0038 8.0038 8.8347 8.8347 8.8578 8.8578 8.8900 8.8900 9.0082 9.0082 10.0806 10.0806 10.1188 10.1188 12.8047 12.8047 14.3987 14.3987 14.4235 14.4235 14.9897 14.9897 k = 0.0000 0.4500-0.0000 ( 5086 PWs) bands (ev): -45.6737 -45.6737 -22.3668 -22.3668 -21.7334 -21.7334 -21.6925 -21.6925 -13.7472 -13.7472 -6.4208 -6.4208 -5.4458 -5.4458 -5.1430 -5.1430 -0.1895 -0.1895 1.6835 1.6835 1.8639 1.8639 6.7672 6.7672 7.9775 7.9775 7.9932 7.9932 8.8251 8.8251 8.8465 8.8465 8.8784 8.8784 9.0048 9.0048 10.0747 10.0747 10.1121 10.1121 12.8070 12.8070 14.4201 14.4201 14.4449 14.4449 14.9898 14.9898 k = 0.0000 0.4625-0.0000 ( 5094 PWs) bands (ev): -45.6737 -45.6737 -22.3670 -22.3670 -21.7338 -21.7338 -21.6925 -21.6925 -13.7456 -13.7456 -6.4251 -6.4251 -5.4454 -5.4454 -5.1373 -5.1373 -0.1871 -0.1871 1.6860 1.6860 1.8683 1.8683 6.7490 6.7490 7.9708 7.9708 7.9848 7.9848 8.8176 8.8176 8.8362 8.8362 8.8709 8.8709 9.0022 9.0022 10.0702 10.0702 10.1068 10.1068 12.8088 12.8088 14.4367 14.4367 14.4616 14.4616 14.9899 14.9899 k = 0.0000 0.4750-0.0000 ( 5094 PWs) bands (ev): -45.6737 -45.6737 -22.3672 -22.3672 -21.7341 -21.7341 -21.6924 -21.6924 -13.7445 -13.7445 -6.4283 -6.4283 -5.4451 -5.4451 -5.1332 -5.1332 -0.1854 -0.1854 1.6877 1.6877 1.8714 1.8714 6.7360 6.7360 7.9659 7.9659 7.9788 7.9788 8.8123 8.8123 8.8281 8.8281 8.8662 8.8662 9.0004 9.0004 10.0669 10.0669 10.1030 10.1030 12.8101 12.8101 14.4487 14.4487 14.4736 14.4736 14.9899 14.9899 k = 0.0000 0.4875-0.0000 ( 5082 PWs) bands (ev): -45.6737 -45.6737 -22.3673 -22.3673 -21.7343 -21.7343 -21.6924 -21.6924 -13.7439 -13.7439 -6.4302 -6.4302 -5.4450 -5.4450 -5.1307 -5.1307 -0.1843 -0.1843 1.6888 1.6888 1.8734 1.8734 6.7282 6.7282 7.9629 7.9629 7.9752 7.9752 8.8090 8.8090 8.8230 8.8230 8.8636 8.8636 8.9993 8.9993 10.0650 10.0650 10.1008 10.1008 12.8109 12.8109 14.4559 14.4559 14.4809 14.4809 14.9900 14.9900 k = 0.0000 0.5000-0.0000 ( 5078 PWs) bands (ev): -45.6737 -45.6737 -22.3673 -22.3673 -21.7343 -21.7343 -21.6924 -21.6924 -13.7437 -13.7437 -6.4308 -6.4308 -5.4449 -5.4449 -5.1299 -5.1299 -0.1840 -0.1840 1.6891 1.6891 1.8740 1.8740 6.7256 6.7256 7.9619 7.9619 7.9740 7.9740 8.8080 8.8080 8.8213 8.8213 8.8628 8.8628 8.9989 8.9989 10.0643 10.0643 10.1000 10.1000 12.8112 12.8112 14.4584 14.4584 14.4833 14.4833 14.9900 14.9900 k = 0.0000 0.5000-0.0000 ( 5078 PWs) bands (ev): -45.6737 -45.6737 -22.3673 -22.3673 -21.7343 -21.7343 -21.6924 -21.6924 -13.7437 -13.7437 -6.4308 -6.4308 -5.4449 -5.4449 -5.1299 -5.1299 -0.1840 -0.1840 1.6891 1.6891 1.8740 1.8740 6.7256 6.7256 7.9619 7.9619 7.9740 7.9740 8.8080 8.8080 8.8213 8.8213 8.8628 8.8628 8.9989 8.9989 10.0643 10.0643 10.1000 10.1000 12.8112 12.8112 14.4584 14.4584 14.4833 14.4833 14.9900 14.9900 k = 0.0125 0.5000-0.0000 ( 5078 PWs) bands (ev): -45.6737 -45.6737 -22.3673 -22.3673 -21.7344 -21.7344 -21.6925 -21.6925 -13.7435 -13.7435 -6.4300 -6.4300 -5.4447 -5.4447 -5.1303 -5.1303 -0.1842 -0.1842 1.6891 1.6891 1.8733 1.8733 6.7252 6.7252 7.9619 7.9619 7.9740 7.9740 8.7650 8.7650 8.8136 8.8136 8.8937 8.8937 9.0187 9.0187 10.0615 10.0615 10.0971 10.0971 12.8145 12.8145 14.4584 14.4584 14.4834 14.4834 14.9936 14.9936 k = 0.0250 0.5000-0.0000 ( 5086 PWs) bands (ev): -45.6737 -45.6737 -22.3674 -22.3674 -21.7344 -21.7344 -21.6926 -21.6926 -13.7431 -13.7431 -6.4276 -6.4276 -5.4442 -5.4442 -5.1315 -5.1315 -0.1847 -0.1847 1.6888 1.6888 1.8712 1.8712 6.7242 6.7242 7.9619 7.9619 7.9739 7.9739 8.6883 8.6883 8.8186 8.8186 8.9102 8.9102 9.0738 9.0738 10.0529 10.0529 10.0886 10.0886 12.8242 12.8242 14.4586 14.4586 14.4836 14.4836 15.0046 15.0046 k = 0.0375 0.5000-0.0000 ( 5090 PWs) bands (ev): -45.6737 -45.6737 -22.3675 -22.3675 -21.7345 -21.7345 -21.6928 -21.6928 -13.7425 -13.7425 -6.4236 -6.4236 -5.4434 -5.4434 -5.1335 -5.1335 -0.1855 -0.1855 1.6885 1.6885 1.8678 1.8678 6.7225 6.7225 7.9617 7.9617 7.9738 7.9738 8.6072 8.6072 8.8273 8.8273 8.9106 8.9106 9.1456 9.1456 10.0387 10.0387 10.0750 10.0750 12.8403 12.8403 14.4590 14.4590 14.4840 14.4840 15.0225 15.0225 k = 0.0500 0.5000-0.0000 ( 5088 PWs) bands (ev): -45.6736 -45.6736 -22.3677 -22.3677 -21.7345 -21.7345 -21.6931 -21.6931 -13.7416 -13.7416 -6.4180 -6.4180 -5.4422 -5.4422 -5.1363 -5.1363 -0.1867 -0.1867 1.6879 1.6879 1.8631 1.8631 6.7201 6.7201 7.9611 7.9611 7.9736 7.9736 8.5246 8.5246 8.8390 8.8390 8.9042 8.9042 9.2226 9.2226 10.0188 10.0188 10.0570 10.0570 12.8624 12.8624 14.4596 14.4596 14.4845 14.4845 15.0468 15.0468 k = 0.0625 0.5000-0.0000 ( 5084 PWs) bands (ev): -45.6736 -45.6736 -22.3679 -22.3679 -21.7347 -21.7347 -21.6935 -21.6935 -13.7405 -13.7405 -6.4108 -6.4108 -5.4407 -5.4407 -5.1399 -5.1399 -0.1882 -0.1882 1.6871 1.6871 1.8572 1.8572 6.7172 6.7172 7.9599 7.9599 7.9732 7.9732 8.4415 8.4415 8.8527 8.8527 8.8949 8.8949 9.3009 9.3009 9.9937 9.9937 10.0353 10.0353 12.8904 12.8904 14.4603 14.4603 14.4853 14.4853 15.0769 15.0769 k = 0.0750 0.5000-0.0000 ( 5088 PWs) bands (ev): -45.6736 -45.6736 -22.3681 -22.3681 -21.7348 -21.7348 -21.6940 -21.6940 -13.7391 -13.7391 -6.4022 -6.4022 -5.4390 -5.4390 -5.1443 -5.1443 -0.1900 -0.1900 1.6862 1.6862 1.8502 1.8502 6.7137 6.7137 7.9573 7.9573 7.9730 7.9730 8.3585 8.3585 8.8612 8.8612 8.8907 8.8907 9.3791 9.3791 9.9641 9.9641 10.0103 10.0103 12.9238 12.9238 14.4612 14.4612 14.4865 14.4865 15.1120 15.1120 k = 0.0875 0.5000-0.0000 ( 5100 PWs) bands (ev): -45.6736 -45.6736 -22.3684 -22.3684 -21.7350 -21.7350 -21.6945 -21.6945 -13.7374 -13.7374 -6.3920 -6.3920 -5.4369 -5.4369 -5.1494 -5.1494 -0.1921 -0.1921 1.6850 1.6850 1.8422 1.8422 6.7097 6.7097 7.9529 7.9529 7.9729 7.9729 8.2758 8.2758 8.8516 8.8516 8.9050 8.9050 9.4565 9.4565 9.9311 9.9311 9.9825 9.9825 12.9622 12.9622 14.4623 14.4623 14.4880 14.4880 15.1512 15.1512 k = 0.1000 0.5000-0.0000 ( 5086 PWs) bands (ev): -45.6736 -45.6736 -22.3687 -22.3687 -21.7352 -21.7352 -21.6951 -21.6951 -13.7356 -13.7356 -6.3804 -6.3804 -5.4346 -5.4346 -5.1552 -5.1552 -0.1945 -0.1945 1.6834 1.6834 1.8334 1.8334 6.7053 6.7053 7.9458 7.9458 7.9732 7.9732 8.1937 8.1937 8.8330 8.8330 8.9286 8.9286 9.5326 9.5326 9.8958 9.8958 9.9522 9.9522 13.0052 13.0052 14.4636 14.4636 14.4901 14.4901 15.1936 15.1936 k = 0.1125 0.5000-0.0000 ( 5094 PWs) bands (ev): -45.6735 -45.6735 -22.3691 -22.3691 -21.7355 -21.7355 -21.6958 -21.6958 -13.7335 -13.7335 -6.3675 -6.3675 -5.4320 -5.4320 -5.1616 -5.1616 -0.1972 -0.1972 1.6815 1.6815 1.8240 1.8240 6.7005 6.7005 7.9355 7.9355 7.9738 7.9738 8.1126 8.1126 8.8107 8.8107 8.9564 8.9564 9.6072 9.6072 9.8596 9.8596 9.9196 9.9196 13.0523 13.0523 14.4649 14.4649 14.4929 14.4929 15.2382 15.2382 k = 0.1250 0.5000-0.0000 ( 5096 PWs) bands (ev): -45.6735 -45.6735 -22.3695 -22.3695 -21.7358 -21.7358 -21.6965 -21.6965 -13.7313 -13.7313 -6.3531 -6.3531 -5.4293 -5.4293 -5.1687 -5.1687 -0.2002 -0.2002 1.6791 1.6791 1.8143 1.8143 6.6953 6.6953 7.9214 7.9214 7.9746 7.9746 8.0328 8.0328 8.7858 8.7858 8.9872 8.9872 9.6799 9.6799 9.8239 9.8239 9.8852 9.8852 13.1031 13.1031 14.4663 14.4663 14.4966 14.4966 15.2841 15.2841 k = 0.1375 0.5000-0.0000 ( 5096 PWs) bands (ev): -45.6735 -45.6735 -22.3699 -22.3699 -21.7361 -21.7361 -21.6973 -21.6973 -13.7288 -13.7288 -6.3376 -6.3376 -5.4263 -5.4263 -5.1764 -5.1764 -0.2034 -0.2034 1.6759 1.6759 1.8045 1.8045 6.6899 6.6899 7.9017 7.9017 7.9548 7.9548 7.9763 7.9763 8.7588 8.7588 9.0206 9.0206 9.7491 9.7491 9.7910 9.7910 9.8495 9.8495 13.1570 13.1570 14.4676 14.4676 14.5012 14.5012 15.3304 15.3304 k = 0.1500 0.5000-0.0000 ( 5084 PWs) bands (ev): -45.6734 -45.6734 -22.3704 -22.3704 -21.7365 -21.7365 -21.6980 -21.6980 -13.7262 -13.7262 -6.3208 -6.3208 -5.4233 -5.4233 -5.1846 -5.1846 -0.2069 -0.2069 1.6719 1.6719 1.7949 1.7949 6.6842 6.6842 7.8639 7.8639 7.8928 7.8928 7.9772 7.9772 8.7298 8.7298 9.0562 9.0562 9.7552 9.7552 9.8094 9.8094 9.8248 9.8248 13.2137 13.2137 14.4688 14.4688 14.5070 14.5070 15.3763 15.3763 k = 0.1625 0.5000-0.0000 ( 5090 PWs) bands (ev): -45.6734 -45.6734 -22.3709 -22.3709 -21.7369 -21.7369 -21.6988 -21.6988 -13.7234 -13.7234 -6.3029 -6.3029 -5.4201 -5.4201 -5.1933 -5.1933 -0.2106 -0.2106 1.6669 1.6669 1.7860 1.7860 6.6783 6.6783 7.7938 7.7938 7.8594 7.8594 7.9785 7.9785 8.6992 8.6992 9.0939 9.0939 9.7272 9.7272 9.7740 9.7740 9.8883 9.8883 13.2727 13.2727 14.4700 14.4700 14.5141 14.5141 15.4212 15.4212 k = 0.1750 0.5000-0.0000 ( 5090 PWs) bands (ev): -45.6734 -45.6734 -22.3714 -22.3714 -21.7373 -21.7373 -21.6996 -21.6996 -13.7205 -13.7205 -6.2839 -6.2839 -5.4169 -5.4169 -5.2025 -5.2025 -0.2144 -0.2144 1.6605 1.6605 1.7780 1.7780 6.6723 6.6723 7.7198 7.7198 7.8263 7.8263 7.9800 7.9800 8.6672 8.6672 9.1332 9.1332 9.7020 9.7020 9.7367 9.7367 9.9523 9.9523 13.3335 13.3335 14.4711 14.4711 14.5225 14.5225 15.4644 15.4644 k = 0.1875 0.5000-0.0000 ( 5094 PWs) bands (ev): -45.6733 -45.6733 -22.3720 -22.3720 -21.7378 -21.7378 -21.7004 -21.7004 -13.7175 -13.7175 -6.2640 -6.2640 -5.4136 -5.4136 -5.2120 -5.2120 -0.2185 -0.2185 1.6527 1.6527 1.7713 1.7713 6.6660 6.6660 7.6468 7.6468 7.7889 7.7889 7.9816 7.9816 8.6340 8.6340 9.1739 9.1739 9.6778 9.6778 9.7025 9.7025 10.0139 10.0139 13.3957 13.3957 14.4720 14.4720 14.5324 14.5324 15.5055 15.5055 k = 0.2000 0.5000-0.0000 ( 5090 PWs) bands (ev): -45.6733 -45.6733 -22.3725 -22.3725 -21.7384 -21.7384 -21.7012 -21.7012 -13.7143 -13.7143 -6.2432 -6.2432 -5.4104 -5.4104 -5.2219 -5.2219 -0.2227 -0.2227 1.6434 1.6434 1.7659 1.7659 6.6597 6.6597 7.5755 7.5755 7.7470 7.7470 7.9833 7.9833 8.5999 8.5999 9.2157 9.2157 9.6473 9.6473 9.6797 9.6797 10.0730 10.0730 13.4591 13.4591 14.4729 14.4729 14.5436 14.5436 15.5442 15.5442 k = 0.2125 0.5000-0.0000 ( 5102 PWs) bands (ev): -45.6732 -45.6732 -22.3731 -22.3731 -21.7390 -21.7390 -21.7020 -21.7020 -13.7111 -13.7111 -6.2217 -6.2217 -5.4072 -5.4072 -5.2321 -5.2321 -0.2270 -0.2270 1.6327 1.6327 1.7620 1.7620 6.6531 6.6531 7.5059 7.5059 7.7006 7.7006 7.9851 7.9851 8.5651 8.5651 9.2583 9.2583 9.6107 9.6107 9.6683 9.6683 10.1294 10.1294 13.5231 13.5231 14.4737 14.4737 14.5562 14.5562 15.5803 15.5803 k = 0.2250 0.5000-0.0000 ( 5110 PWs) bands (ev): -45.6732 -45.6732 -22.3737 -22.3737 -21.7396 -21.7396 -21.7028 -21.7028 -13.7078 -13.7078 -6.1995 -6.1995 -5.4042 -5.4042 -5.2424 -5.2424 -0.2314 -0.2314 1.6209 1.6209 1.7594 1.7594 6.6464 6.6464 7.4384 7.4384 7.6504 7.6504 7.9870 7.9870 8.5298 8.5298 9.3013 9.3013 9.5726 9.5726 9.6638 9.6638 10.1830 10.1830 13.5874 13.5874 14.4745 14.4745 14.5702 14.5702 15.6137 15.6137 k = 0.2375 0.5000-0.0000 ( 5102 PWs) bands (ev): -45.6731 -45.6731 -22.3743 -22.3743 -21.7403 -21.7403 -21.7035 -21.7035 -13.7044 -13.7044 -6.1767 -6.1767 -5.4012 -5.4012 -5.2529 -5.2529 -0.2359 -0.2359 1.6081 1.6081 1.7579 1.7579 6.6394 6.6394 7.3729 7.3729 7.5970 7.5970 7.9889 7.9889 8.4943 8.4943 9.3445 9.3445 9.5346 9.5346 9.6647 9.6647 10.2338 10.2338 13.6516 13.6516 14.4753 14.4753 14.5856 14.5856 15.6443 15.6443 k = 0.2500 0.5000-0.0000 ( 5102 PWs) bands (ev): -45.6731 -45.6731 -22.3749 -22.3749 -21.7411 -21.7411 -21.7042 -21.7042 -13.7010 -13.7010 -6.1535 -6.1535 -5.3985 -5.3985 -5.2635 -5.2635 -0.2405 -0.2405 1.5948 1.5948 1.7575 1.7575 6.6322 6.6322 7.3098 7.3098 7.5410 7.5410 7.9909 7.9909 8.4588 8.4588 9.3873 9.3873 9.4971 9.4971 9.6703 9.6703 10.2818 10.2818 13.7155 13.7155 14.4760 14.4760 14.6023 14.6023 15.6721 15.6721 k = 0.2625 0.5000-0.0000 ( 5102 PWs) bands (ev): -45.6730 -45.6730 -22.3756 -22.3756 -21.7418 -21.7418 -21.7049 -21.7049 -13.6976 -13.6976 -6.1300 -6.1300 -5.3960 -5.3960 -5.2741 -5.2741 -0.2450 -0.2450 1.5810 1.5810 1.7578 1.7578 6.6247 6.6247 7.2490 7.2490 7.4833 7.4833 7.9930 7.9930 8.4235 8.4235 9.4294 9.4294 9.4606 9.4606 9.6801 9.6801 10.3269 10.3269 13.7786 13.7786 14.4768 14.4768 14.6201 14.6201 15.6973 15.6973 k = 0.2750 0.5000-0.0000 ( 5106 PWs) bands (ev): -45.6730 -45.6730 -22.3762 -22.3762 -21.7426 -21.7426 -21.7055 -21.7055 -13.6943 -13.6943 -6.1063 -6.1063 -5.3938 -5.3938 -5.2846 -5.2846 -0.2495 -0.2495 1.5671 1.5671 1.7589 1.7589 6.6168 6.6168 7.1907 7.1907 7.4248 7.4248 7.9950 7.9950 8.3886 8.3886 9.4241 9.4241 9.4716 9.4716 9.6936 9.6936 10.3690 10.3690 13.8407 13.8407 14.4775 14.4775 14.6390 14.6390 15.7200 15.7200 k = 0.2875 0.5000-0.0000 ( 5110 PWs) bands (ev): -45.6730 -45.6730 -22.3768 -22.3768 -21.7434 -21.7434 -21.7060 -21.7060 -13.6909 -13.6909 -6.0824 -6.0824 -5.3919 -5.3919 -5.2950 -5.2950 -0.2540 -0.2540 1.5533 1.5533 1.7604 1.7604 6.6083 6.6083 7.1349 7.1349 7.3662 7.3662 7.9972 7.9972 8.3543 8.3543 9.3897 9.3897 9.5116 9.5116 9.7104 9.7104 10.4083 10.4083 13.9014 13.9014 14.4781 14.4781 14.6588 14.6588 15.7403 15.7403 k = 0.3000 0.5000-0.0000 ( 5110 PWs) bands (ev): -45.6729 -45.6729 -22.3774 -22.3774 -21.7443 -21.7443 -21.7066 -21.7066 -13.6876 -13.6876 -6.0587 -6.0587 -5.3903 -5.3903 -5.3052 -5.3052 -0.2584 -0.2584 1.5397 1.5397 1.7624 1.7624 6.5993 6.5993 7.0818 7.0818 7.3084 7.3084 7.9993 7.9993 8.3208 8.3208 9.3565 9.3565 9.5502 9.5502 9.7298 9.7298 10.4448 10.4448 13.9605 13.9605 14.4788 14.4788 14.6793 14.6793 15.7584 15.7584 k = 0.3125 0.5000-0.0000 ( 5114 PWs) bands (ev): -45.6729 -45.6729 -22.3780 -22.3780 -21.7451 -21.7451 -21.7070 -21.7070 -13.6844 -13.6844 -6.0351 -6.0351 -5.3892 -5.3892 -5.3152 -5.3152 -0.2627 -0.2627 1.5264 1.5264 1.7647 1.7647 6.5896 6.5896 7.0314 7.0314 7.2522 7.2522 8.0014 8.0014 8.2883 8.2883 9.3246 9.3246 9.5869 9.5869 9.7515 9.7515 10.4785 10.4785 14.0177 14.0177 14.4794 14.4794 14.7004 14.7004 15.7745 15.7745 k = 0.3250 0.5000-0.0000 ( 5112 PWs) bands (ev): -45.6728 -45.6728 -22.3786 -22.3786 -21.7459 -21.7459 -21.7075 -21.7075 -13.6813 -13.6813 -6.0119 -6.0119 -5.3884 -5.3884 -5.3248 -5.3248 -0.2668 -0.2668 1.5136 1.5136 1.7673 1.7673 6.5790 6.5790 6.9839 6.9839 7.1983 7.1983 8.0035 8.0035 8.2570 8.2570 9.2943 9.2943 9.6215 9.6215 9.7750 9.7750 10.5094 10.5094 14.0726 14.0726 14.4801 14.4801 14.7219 14.7219 15.7887 15.7887 k = 0.3375 0.5000-0.0000 ( 5126 PWs) bands (ev): -45.6728 -45.6728 -22.3791 -22.3791 -21.7468 -21.7468 -21.7079 -21.7079 -13.6783 -13.6783 -5.9892 -5.9892 -5.3880 -5.3880 -5.3340 -5.3340 -0.2708 -0.2708 1.5014 1.5014 1.7700 1.7700 6.5676 6.5676 6.9393 6.9393 7.1474 7.1474 8.0055 8.0055 8.2271 8.2271 9.2657 9.2657 9.6539 9.6539 9.7996 9.7996 10.5377 10.5377 14.1251 14.1251 14.4807 14.4807 14.7434 14.7434 15.8011 15.8011 k = 0.3500 0.5000-0.0000 ( 5122 PWs) bands (ev): -45.6728 -45.6728 -22.3797 -22.3797 -21.7476 -21.7476 -21.7082 -21.7082 -13.6755 -13.6755 -5.9671 -5.9671 -5.3882 -5.3882 -5.3427 -5.3427 -0.2746 -0.2746 1.4898 1.4898 1.7728 1.7728 6.5551 6.5551 6.8977 6.8977 7.1002 7.1002 8.0075 8.0075 8.1987 8.1987 9.2388 9.2388 9.6840 9.6840 9.8250 9.8250 10.5633 10.5633 14.1748 14.1748 14.4813 14.4813 14.7647 14.7647 15.8120 15.8120 k = 0.3625 0.5000-0.0000 ( 5126 PWs) bands (ev): -45.6727 -45.6727 -22.3802 -22.3802 -21.7484 -21.7484 -21.7085 -21.7085 -13.6728 -13.6728 -5.9458 -5.9458 -5.3887 -5.3887 -5.3508 -5.3508 -0.2781 -0.2781 1.4789 1.4789 1.7757 1.7757 6.5417 6.5417 6.8591 6.8591 7.0570 7.0570 8.0095 8.0095 8.1719 8.1719 9.2137 9.2137 9.7118 9.7118 9.8503 9.8503 10.5865 10.5865 14.2215 14.2215 14.4819 14.4819 14.7857 14.7857 15.8215 15.8215 k = 0.3750 0.5000-0.0000 ( 5134 PWs) bands (ev): -45.6727 -45.6727 -22.3806 -22.3806 -21.7491 -21.7491 -21.7088 -21.7088 -13.6702 -13.6702 -5.9254 -5.9254 -5.3898 -5.3898 -5.3583 -5.3583 -0.2815 -0.2815 1.4689 1.4689 1.7785 1.7785 6.5273 6.5273 6.8236 6.8236 7.0182 7.0182 8.0114 8.0114 8.1470 8.1470 9.1905 9.1905 9.7372 9.7372 9.8752 9.8752 10.6072 10.6072 14.2650 14.2650 14.4824 14.4824 14.8060 14.8060 15.8297 15.8297 k = 0.3875 0.5000-0.0000 ( 5136 PWs) bands (ev): -45.6727 -45.6727 -22.3811 -22.3811 -21.7498 -21.7498 -21.7090 -21.7090 -13.6679 -13.6679 -5.9062 -5.9062 -5.3914 -5.3914 -5.3649 -5.3649 -0.2845 -0.2845 1.4596 1.4596 1.7812 1.7812 6.5123 6.5123 6.7914 6.7914 6.9840 6.9840 8.0131 8.0131 8.1240 8.1240 9.1693 9.1693 9.7603 9.7603 9.8992 9.8992 10.6256 10.6256 14.3051 14.3051 14.4830 14.4830 14.8253 14.8253 15.8368 15.8368 k = 0.4000 0.5000-0.0000 ( 5138 PWs) bands (ev): -45.6726 -45.6726 -22.3815 -22.3815 -21.7504 -21.7504 -21.7092 -21.7092 -13.6658 -13.6658 -5.8883 -5.8883 -5.3934 -5.3934 -5.3707 -5.3707 -0.2873 -0.2873 1.4513 1.4513 1.7838 1.7838 6.4969 6.4969 6.7623 6.7623 6.9545 6.9545 8.0147 8.0147 8.1031 8.1031 9.1502 9.1502 9.7811 9.7811 9.9216 9.9216 10.6418 10.6418 14.3414 14.3414 14.4835 14.4835 14.8434 14.8434 15.8428 15.8428 k = 0.4125 0.5000-0.0000 ( 5134 PWs) bands (ev): -45.6726 -45.6726 -22.3819 -22.3819 -21.7510 -21.7510 -21.7094 -21.7094 -13.6638 -13.6638 -5.8719 -5.8719 -5.3960 -5.3960 -5.3756 -5.3756 -0.2898 -0.2898 1.4439 1.4439 1.7862 1.7862 6.4815 6.4815 6.7366 6.7366 6.9295 6.9295 8.0162 8.0162 8.0844 8.0844 9.1332 9.1332 9.7996 9.7996 9.9423 9.9423 10.6558 10.6558 14.3739 14.3739 14.4841 14.4841 14.8601 14.8601 15.8478 15.8478 k = 0.4250 0.5000-0.0000 ( 5134 PWs) bands (ev): -45.6726 -45.6726 -22.3822 -22.3822 -21.7515 -21.7515 -21.7095 -21.7095 -13.6622 -13.6622 -5.8571 -5.8571 -5.3988 -5.3988 -5.3795 -5.3795 -0.2920 -0.2920 1.4374 1.4374 1.7883 1.7883 6.4667 6.4667 6.7142 6.7142 6.9088 6.9088 8.0176 8.0176 8.0680 8.0680 9.1183 9.1183 9.8158 9.8158 9.9608 9.9608 10.6678 10.6678 14.4023 14.4023 14.4847 14.4847 14.8751 14.8751 15.8520 15.8520 k = 0.4375 0.5000-0.0000 ( 5132 PWs) bands (ev): -45.6726 -45.6726 -22.3825 -22.3825 -21.7520 -21.7520 -21.7097 -21.7097 -13.6607 -13.6607 -5.8443 -5.8443 -5.4018 -5.4018 -5.3826 -5.3826 -0.2939 -0.2939 1.4319 1.4319 1.7902 1.7902 6.4530 6.4530 6.6952 6.6952 6.8921 6.8921 8.0187 8.0187 8.0540 8.0540 9.1056 9.1056 9.8295 9.8295 9.9768 9.9768 10.6777 10.6777 14.4263 14.4263 14.4854 14.4854 14.8882 14.8882 15.8554 15.8554 k = 0.4500 0.5000-0.0000 ( 5140 PWs) bands (ev): -45.6725 -45.6725 -22.3827 -22.3827 -21.7524 -21.7524 -21.7098 -21.7098 -13.6595 -13.6595 -5.8334 -5.8334 -5.4045 -5.4045 -5.3850 -5.3850 -0.2955 -0.2955 1.4273 1.4273 1.7918 1.7918 6.4410 6.4410 6.6796 6.6796 6.8789 6.8789 8.0197 8.0197 8.0424 8.0424 9.0952 9.0952 9.8409 9.8409 9.9902 9.9902 10.6858 10.6858 14.4458 14.4458 14.4864 14.4864 14.8992 14.8992 15.8581 15.8581 k = 0.4625 0.5000-0.0000 ( 5128 PWs) bands (ev): -45.6725 -45.6725 -22.3829 -22.3829 -21.7527 -21.7527 -21.7098 -21.7098 -13.6586 -13.6586 -5.8248 -5.8248 -5.4069 -5.4069 -5.3868 -5.3868 -0.2967 -0.2967 1.4238 1.4238 1.7931 1.7931 6.4311 6.4311 6.6674 6.6674 6.8691 6.8691 8.0204 8.0204 8.0333 8.0333 9.0871 9.0871 9.8498 9.8498 10.0008 10.0008 10.6920 10.6920 14.4603 14.4603 14.4880 14.4880 14.9079 14.9079 15.8601 15.8601 k = 0.4750 0.5000-0.0000 ( 5120 PWs) bands (ev): -45.6725 -45.6725 -22.3830 -22.3830 -21.7529 -21.7529 -21.7099 -21.7099 -13.6579 -13.6579 -5.8185 -5.8185 -5.4086 -5.4086 -5.3881 -5.3881 -0.2976 -0.2976 1.4213 1.4213 1.7940 1.7940 6.4238 6.4238 6.6587 6.6587 6.8623 6.8623 8.0209 8.0209 8.0269 8.0269 9.0812 9.0812 9.8562 9.8562 10.0085 10.0085 10.6964 10.6964 14.4694 14.4694 14.4904 14.4904 14.9142 14.9142 15.8616 15.8616 k = 0.4875 0.5000-0.0000 ( 5112 PWs) bands (ev): -45.6725 -45.6725 -22.3831 -22.3831 -21.7530 -21.7530 -21.7099 -21.7099 -13.6575 -13.6575 -5.8147 -5.8147 -5.4097 -5.4097 -5.3889 -5.3889 -0.2981 -0.2981 1.4197 1.4197 1.7946 1.7946 6.4193 6.4193 6.6534 6.6534 6.8582 6.8582 8.0209 8.0209 8.0233 8.0233 9.0777 9.0777 9.8600 9.8600 10.0131 10.0131 10.6990 10.6990 14.4738 14.4738 14.4929 14.4929 14.9180 14.9180 15.8624 15.8624 k = 0.5000 0.5000-0.0000 ( 5112 PWs) bands (ev): -45.6725 -45.6725 -22.3831 -22.3831 -21.7530 -21.7530 -21.7099 -21.7099 -13.6573 -13.6573 -5.8134 -5.8134 -5.4101 -5.4101 -5.3891 -5.3891 -0.2983 -0.2983 1.4192 1.4192 1.7948 1.7948 6.4177 6.4177 6.6517 6.6517 6.8569 6.8569 8.0205 8.0205 8.0224 8.0224 9.0766 9.0766 9.8613 9.8613 10.0147 10.0147 10.6999 10.6999 14.4751 14.4751 14.4940 14.4940 14.9193 14.9193 15.8627 15.8627 k = 0.5000 0.5000-0.0000 ( 5112 PWs) bands (ev): -45.6725 -45.6725 -22.3831 -22.3831 -21.7530 -21.7530 -21.7099 -21.7099 -13.6573 -13.6573 -5.8134 -5.8134 -5.4101 -5.4101 -5.3891 -5.3891 -0.2983 -0.2983 1.4192 1.4192 1.7948 1.7948 6.4177 6.4177 6.6517 6.6517 6.8569 6.8569 8.0205 8.0205 8.0224 8.0224 9.0766 9.0766 9.8613 9.8613 10.0147 10.0147 10.6999 10.6999 14.4751 14.4751 14.4940 14.4940 14.9193 14.9193 15.8627 15.8627 k = 0.4911 0.4911-0.0000 ( 5112 PWs) bands (ev): -45.6725 -45.6725 -22.3831 -22.3831 -21.7530 -21.7530 -21.7099 -21.7099 -13.6575 -13.6575 -5.8147 -5.8147 -5.4097 -5.4097 -5.3889 -5.3889 -0.2981 -0.2981 1.4197 1.4197 1.7946 1.7946 6.4193 6.4193 6.6535 6.6535 6.8583 6.8583 8.0211 8.0211 8.0231 8.0231 9.0778 9.0778 9.8600 9.8600 10.0131 10.0131 10.6990 10.6990 14.4739 14.4739 14.4928 14.4928 14.9180 14.9180 15.8624 15.8624 k = 0.4821 0.4821-0.0000 ( 5122 PWs) bands (ev): -45.6725 -45.6725 -22.3830 -22.3830 -21.7529 -21.7529 -21.7099 -21.7099 -13.6579 -13.6579 -5.8186 -5.8186 -5.4087 -5.4087 -5.3880 -5.3880 -0.2976 -0.2976 1.4213 1.4213 1.7940 1.7940 6.4240 6.4240 6.6588 6.6588 6.8623 6.8623 8.0225 8.0225 8.0254 8.0254 9.0813 9.0813 9.8560 9.8560 10.0085 10.0085 10.6963 10.6963 14.4703 14.4703 14.4893 14.4893 14.9141 14.9141 15.8616 15.8616 k = 0.4732 0.4732-0.0000 ( 5132 PWs) bands (ev): -45.6725 -45.6725 -22.3829 -22.3829 -21.7527 -21.7527 -21.7098 -21.7098 -13.6586 -13.6586 -5.8249 -5.8249 -5.4074 -5.4074 -5.3863 -5.3863 -0.2967 -0.2967 1.4239 1.4239 1.7931 1.7931 6.4317 6.4317 6.6678 6.6678 6.8690 6.8690 8.0244 8.0244 8.0296 8.0296 9.0873 9.0873 9.8490 9.8490 10.0012 10.0012 10.6919 10.6919 14.4643 14.4643 14.4835 14.4835 14.9075 14.9075 15.8601 15.8601 k = 0.4643 0.4643-0.0000 ( 5124 PWs) bands (ev): -45.6725 -45.6725 -22.3827 -22.3827 -21.7523 -21.7523 -21.7098 -21.7098 -13.6596 -13.6596 -5.8333 -5.8333 -5.4061 -5.4061 -5.3837 -5.3837 -0.2955 -0.2955 1.4274 1.4274 1.7918 1.7918 6.4423 6.4423 6.6805 6.6805 6.8784 6.8784 8.0268 8.0268 8.0357 8.0357 9.0956 9.0956 9.8388 9.8388 9.9918 9.9918 10.6858 10.6858 14.4558 14.4558 14.4755 14.4755 14.8983 14.8983 15.8581 15.8581 k = 0.4554 0.4554-0.0000 ( 5124 PWs) bands (ev): -45.6726 -45.6726 -22.3824 -22.3824 -21.7520 -21.7520 -21.7097 -21.7097 -13.6608 -13.6608 -5.8437 -5.8437 -5.4052 -5.4052 -5.3800 -5.3800 -0.2940 -0.2940 1.4319 1.4319 1.7901 1.7901 6.4558 6.4558 6.6969 6.6969 6.8904 6.8904 8.0299 8.0299 8.0435 8.0435 9.1062 9.1062 9.8249 9.8249 9.9809 9.9809 10.6780 10.6780 14.4446 14.4446 14.4655 14.4655 14.8865 14.8865 15.8554 15.8554 k = 0.4464 0.4464-0.0000 ( 5135 PWs) bands (ev): -45.6726 -45.6726 -22.3821 -22.3821 -21.7515 -21.7515 -21.7096 -21.7096 -13.6623 -13.6623 -5.8558 -5.8558 -5.4049 -5.4049 -5.3754 -5.3754 -0.2922 -0.2922 1.4373 1.4373 1.7882 1.7882 6.4718 6.4718 6.7172 6.7172 6.9051 6.9051 8.0337 8.0337 8.0531 8.0531 9.1192 9.1192 9.8070 9.8070 9.9693 9.9693 10.6687 10.6687 14.4308 14.4308 14.4536 14.4536 14.8721 14.8721 15.8521 15.8521 k = 0.4375 0.4375-0.0000 ( 5135 PWs) bands (ev): -45.6726 -45.6726 -22.3818 -22.3818 -21.7509 -21.7509 -21.7094 -21.7094 -13.6641 -13.6641 -5.8692 -5.8692 -5.4049 -5.4049 -5.3701 -5.3701 -0.2902 -0.2902 1.4436 1.4436 1.7860 1.7860 6.4903 6.4903 6.7414 6.7414 6.9223 6.9223 8.0380 8.0380 8.0645 8.0645 9.1344 9.1344 9.7848 9.7848 9.9576 9.9576 10.6578 10.6578 14.4143 14.4143 14.4399 14.4399 14.8550 14.8550 15.8482 15.8482 k = 0.4286 0.4286-0.0000 ( 5121 PWs) bands (ev): -45.6726 -45.6726 -22.3814 -22.3814 -21.7503 -21.7503 -21.7093 -21.7093 -13.6662 -13.6662 -5.8836 -5.8836 -5.4054 -5.4054 -5.3645 -5.3645 -0.2879 -0.2879 1.4506 1.4506 1.7836 1.7836 6.5111 6.5111 6.7697 6.7697 6.9421 6.9421 8.0430 8.0430 8.0776 8.0776 9.1518 9.1518 9.7584 9.7584 9.9462 9.9462 10.6454 10.6454 14.3952 14.3952 14.4243 14.4243 14.8354 14.8354 15.8435 15.8435 k = 0.4196 0.4196-0.0000 ( 5125 PWs) bands (ev): -45.6727 -45.6727 -22.3810 -22.3810 -21.7496 -21.7496 -21.7091 -21.7091 -13.6686 -13.6686 -5.8989 -5.8989 -5.4062 -5.4062 -5.3589 -5.3589 -0.2856 -0.2856 1.4583 1.4583 1.7810 1.7810 6.5339 6.5339 6.8021 6.8021 6.9643 6.9643 8.0486 8.0486 8.0923 8.0923 9.1714 9.1714 9.7283 9.7283 9.9352 9.9352 10.6318 10.6318 14.3734 14.3734 14.4069 14.4069 14.8132 14.8132 15.8381 15.8381 k = 0.4107 0.4107-0.0000 ( 5125 PWs) bands (ev): -45.6727 -45.6727 -22.3805 -22.3805 -21.7488 -21.7488 -21.7089 -21.7089 -13.6712 -13.6712 -5.9147 -5.9147 -5.4072 -5.4072 -5.3535 -5.3535 -0.2831 -0.2831 1.4666 1.4666 1.7782 1.7782 6.5586 6.5586 6.8386 6.8386 6.9890 6.9890 8.0548 8.0548 8.1088 8.1088 9.1931 9.1931 9.6948 9.6948 9.9247 9.9247 10.6169 10.6169 14.3491 14.3491 14.3877 14.3877 14.7884 14.7884 15.8319 15.8319 k = 0.4018 0.4018-0.0000 ( 5111 PWs) bands (ev): -45.6727 -45.6727 -22.3800 -22.3800 -21.7479 -21.7479 -21.7087 -21.7087 -13.6741 -13.6741 -5.9309 -5.9309 -5.4084 -5.4084 -5.3485 -5.3485 -0.2805 -0.2805 1.4753 1.4753 1.7755 1.7755 6.5851 6.5851 6.8792 6.8792 7.0160 7.0160 8.0615 8.0615 8.1270 8.1270 9.2169 9.2169 9.6588 9.6588 9.9146 9.9146 10.6009 10.6009 14.3225 14.3225 14.3667 14.3667 14.7612 14.7612 15.8249 15.8249 k = 0.3929 0.3929-0.0000 ( 5115 PWs) bands (ev): -45.6728 -45.6728 -22.3794 -22.3794 -21.7469 -21.7469 -21.7085 -21.7085 -13.6773 -13.6773 -5.9472 -5.9472 -5.4097 -5.4097 -5.3441 -5.3441 -0.2780 -0.2780 1.4843 1.4843 1.7727 1.7727 6.6132 6.6132 6.9240 6.9240 7.0453 7.0453 8.0689 8.0689 8.1468 8.1468 9.2426 9.2426 9.6208 9.6208 9.9047 9.9047 10.5840 10.5840 14.2935 14.2935 14.3439 14.3439 14.7316 14.7316 15.8171 15.8171 k = 0.3839 0.3839-0.0000 ( 5103 PWs) bands (ev): -45.6728 -45.6728 -22.3788 -22.3788 -21.7459 -21.7459 -21.7082 -21.7082 -13.6807 -13.6807 -5.9634 -5.9634 -5.4112 -5.4112 -5.3403 -5.3403 -0.2755 -0.2755 1.4934 1.4934 1.7701 1.7701 6.6429 6.6429 6.9727 6.9727 7.0768 7.0768 8.0767 8.0767 8.1682 8.1682 9.2703 9.2703 9.5817 9.5817 9.8949 9.8949 10.5662 10.5662 14.2623 14.2623 14.3192 14.3192 14.6997 14.6997 15.8084 15.8084 k = 0.3750 0.3750-0.0000 ( 5109 PWs) bands (ev): -45.6729 -45.6729 -22.3782 -22.3782 -21.7448 -21.7448 -21.7079 -21.7079 -13.6844 -13.6844 -5.9795 -5.9795 -5.4129 -5.4129 -5.3372 -5.3372 -0.2731 -0.2731 1.5025 1.5025 1.7676 1.7676 6.6740 6.6740 7.0253 7.0253 7.1105 7.1105 8.0851 8.0851 8.1913 8.1913 9.2997 9.2997 9.5421 9.5421 9.8853 9.8853 10.5478 10.5478 14.2291 14.2291 14.2928 14.2928 14.6654 14.6654 15.7989 15.7989 k = 0.3661 0.3661-0.0000 ( 5099 PWs) bands (ev): -45.6729 -45.6729 -22.3775 -22.3775 -21.7437 -21.7437 -21.7077 -21.7077 -13.6883 -13.6883 -5.9953 -5.9953 -5.4146 -5.4146 -5.3350 -5.3350 -0.2708 -0.2708 1.5114 1.5114 1.7653 1.7653 6.7066 6.7066 7.0816 7.0816 7.1462 7.1462 8.0940 8.0940 8.2159 8.2159 9.3308 9.3308 9.5028 9.5028 9.8757 9.8757 10.5288 10.5288 14.1939 14.1939 14.2645 14.2645 14.6291 14.6291 15.7884 15.7884 k = 0.3571 0.3571-0.0000 ( 5111 PWs) bands (ev): -45.6730 -45.6730 -22.3767 -22.3767 -21.7425 -21.7425 -21.7074 -21.7074 -13.6925 -13.6925 -6.0106 -6.0106 -5.4165 -5.4165 -5.3336 -5.3336 -0.2688 -0.2688 1.5198 1.5198 1.7634 1.7634 6.7406 6.7406 7.1414 7.1414 7.1839 7.1839 8.1034 8.1034 8.2421 8.2421 9.3634 9.3634 9.4645 9.4645 9.8660 9.8660 10.5095 10.5095 14.1568 14.1568 14.2345 14.2345 14.5906 14.5906 15.7770 15.7770 k = 0.3482 0.3482-0.0000 ( 5113 PWs) bands (ev): -45.6730 -45.6730 -22.3760 -22.3760 -21.7412 -21.7412 -21.7071 -21.7071 -13.6969 -13.6969 -6.0254 -6.0254 -5.4184 -5.4184 -5.3331 -5.3331 -0.2670 -0.2670 1.5277 1.5277 1.7619 1.7619 6.7761 6.7761 7.2040 7.2040 7.2239 7.2239 8.1133 8.1133 8.2698 8.2698 9.3965 9.3965 9.4286 9.4286 9.8563 9.8563 10.4901 10.4901 14.1180 14.1180 14.2028 14.2028 14.5502 14.5502 15.7646 15.7646 k = 0.3393 0.3393-0.0000 ( 5125 PWs) bands (ev): -45.6731 -45.6731 -22.3752 -22.3752 -21.7399 -21.7399 -21.7067 -21.7067 -13.7016 -13.7016 -6.0396 -6.0396 -5.4205 -5.4205 -5.3334 -5.3334 -0.2654 -0.2654 1.5348 1.5348 1.7608 1.7608 6.8129 6.8129 7.2617 7.2617 7.2736 7.2736 8.1236 8.1236 8.2990 8.2990 9.3906 9.3906 9.4352 9.4352 9.8467 9.8467 10.4707 10.4707 14.0775 14.0775 14.1693 14.1693 14.5079 14.5079 15.7512 15.7512 k = 0.3304 0.3304-0.0000 ( 5125 PWs) bands (ev): -45.6731 -45.6731 -22.3744 -22.3744 -21.7385 -21.7385 -21.7064 -21.7064 -13.7064 -13.7064 -6.0531 -6.0531 -5.4226 -5.4226 -5.3345 -5.3345 -0.2643 -0.2643 1.5409 1.5409 1.7601 1.7601 6.8511 6.8511 7.3059 7.3059 7.3413 7.3413 8.1344 8.1344 8.3297 8.3297 9.3590 9.3590 9.4714 9.4714 9.8370 9.8370 10.4515 10.4515 14.0356 14.0356 14.1341 14.1341 14.4639 14.4639 15.7369 15.7369 k = 0.3214 0.3214-0.0000 ( 5121 PWs) bands (ev): -45.6732 -45.6732 -22.3735 -22.3735 -21.7371 -21.7371 -21.7060 -21.7060 -13.7115 -13.7115 -6.0658 -6.0658 -5.4247 -5.4247 -5.3365 -5.3365 -0.2635 -0.2635 1.5460 1.5460 1.7599 1.7599 6.8907 6.8907 7.3502 7.3502 7.4129 7.4129 8.1456 8.1456 8.3618 8.3618 9.3299 9.3299 9.5094 9.5094 9.8273 9.8273 10.4326 10.4326 13.9922 13.9922 14.0974 14.0974 14.4182 14.4182 15.7216 15.7216 k = 0.3125 0.3125-0.0000 ( 5109 PWs) bands (ev): -45.6732 -45.6732 -22.3727 -22.3727 -21.7356 -21.7356 -21.7057 -21.7057 -13.7168 -13.7168 -6.0778 -6.0778 -5.4269 -5.4269 -5.3393 -5.3393 -0.2631 -0.2631 1.5500 1.5500 1.7600 1.7600 6.9317 6.9317 7.3957 7.3957 7.4871 7.4871 8.1573 8.1573 8.3953 8.3953 9.3045 9.3045 9.5485 9.5485 9.8177 9.8177 10.4144 10.4144 13.9476 13.9476 14.0590 14.0590 14.3711 14.3711 15.7054 15.7054 k = 0.3036 0.3036-0.0000 ( 5109 PWs) bands (ev): -45.6733 -45.6733 -22.3718 -22.3718 -21.7341 -21.7341 -21.7053 -21.7053 -13.7223 -13.7223 -6.0888 -6.0888 -5.4292 -5.4292 -5.3428 -5.3428 -0.2632 -0.2632 1.5528 1.5528 1.7603 1.7603 6.9741 6.9741 7.4422 7.4422 7.5633 7.5633 8.1693 8.1693 8.4301 8.4301 9.2831 9.2831 9.5885 9.5885 9.8083 9.8083 10.3969 10.3969 13.9018 13.9018 14.0191 14.0191 14.3225 14.3225 15.6881 15.6882 k = 0.2946 0.2946-0.0000 ( 5111 PWs) bands (ev): -45.6734 -45.6734 -22.3709 -22.3709 -21.7326 -21.7326 -21.7049 -21.7049 -13.7280 -13.7280 -6.0990 -6.0990 -5.4315 -5.4315 -5.3469 -5.3469 -0.2637 -0.2637 1.5545 1.5545 1.7606 1.7606 7.0178 7.0178 7.4897 7.4897 7.6414 7.6414 8.1818 8.1818 8.4662 8.4662 9.2663 9.2663 9.6290 9.6290 9.7991 9.7991 10.3804 10.3804 13.8550 13.8550 13.9778 13.9778 14.2726 14.2726 15.6700 15.6700 k = 0.2857 0.2857-0.0000 ( 5099 PWs) bands (ev): -45.6734 -45.6734 -22.3700 -22.3700 -21.7310 -21.7310 -21.7045 -21.7045 -13.7338 -13.7338 -6.1084 -6.1084 -5.4338 -5.4338 -5.3517 -5.3517 -0.2647 -0.2647 1.5552 1.5552 1.7608 1.7608 7.0630 7.0630 7.5380 7.5380 7.7208 7.7208 8.1947 8.1947 8.5035 8.5035 9.2545 9.2545 9.6696 9.6696 9.7906 9.7906 10.3651 10.3651 13.8073 13.8073 13.9350 13.9350 14.2215 14.2215 15.6508 15.6508 k = 0.2768 0.2768-0.0000 ( 5113 PWs) bands (ev): -45.6735 -45.6735 -22.3690 -22.3690 -21.7294 -21.7294 -21.7041 -21.7041 -13.7398 -13.7398 -6.1168 -6.1168 -5.4362 -5.4362 -5.3570 -5.3570 -0.2662 -0.2662 1.5549 1.5549 1.7606 1.7606 7.1096 7.1096 7.5868 7.5868 7.8014 7.8014 8.2080 8.2080 8.5420 8.5420 9.2480 9.2480 9.7090 9.7090 9.7841 9.7841 10.3512 10.3512 13.7589 13.7589 13.8909 13.8909 14.1694 14.1694 15.6308 15.6308 k = 0.2679 0.2679-0.0000 ( 5105 PWs) bands (ev): -45.6735 -45.6735 -22.3681 -22.3681 -21.7278 -21.7278 -21.7037 -21.7037 -13.7459 -13.7459 -6.1243 -6.1243 -5.4385 -5.4385 -5.3628 -5.3628 -0.2682 -0.2682 1.5538 1.5538 1.7598 1.7598 7.1575 7.1575 7.6361 7.6361 7.8826 7.8826 8.2217 8.2217 8.5816 8.5816 9.2471 9.2471 9.7402 9.7402 9.7862 9.7862 10.3388 10.3388 13.7098 13.7098 13.8455 13.8455 14.1162 14.1162 15.6098 15.6098 k = 0.2589 0.2589-0.0000 ( 5097 PWs) bands (ev): -45.6736 -45.6736 -22.3671 -22.3671 -21.7262 -21.7262 -21.7033 -21.7033 -13.7521 -13.7521 -6.1310 -6.1310 -5.4409 -5.4409 -5.3691 -5.3691 -0.2708 -0.2708 1.5520 1.5520 1.7582 1.7582 7.2068 7.2068 7.6856 7.6856 7.9640 7.9640 8.2361 8.2361 8.6222 8.6222 9.2522 9.2522 9.7478 9.7478 9.8123 9.8123 10.3283 10.3283 13.6602 13.6602 13.7989 13.7989 14.0621 14.0621 15.5880 15.5880 k = 0.2500 0.2500-0.0000 ( 5077 PWs) bands (ev): -45.6737 -45.6737 -22.3662 -22.3662 -21.7246 -21.7246 -21.7028 -21.7028 -13.7584 -13.7584 -6.1368 -6.1368 -5.4432 -5.4432 -5.3756 -5.3756 -0.2738 -0.2738 1.5497 1.5497 1.7557 1.7557 7.2575 7.2575 7.7352 7.7352 8.0449 8.0449 8.2514 8.2514 8.6638 8.6638 9.2633 9.2633 9.7428 9.7428 9.8514 9.8514 10.3196 10.3196 13.6103 13.6103 13.7513 13.7513 14.0072 14.0072 15.5653 15.5653 k = 0.2411 0.2411-0.0000 ( 5093 PWs) bands (ev): -45.6737 -45.6737 -22.3652 -22.3652 -21.7229 -21.7229 -21.7024 -21.7024 -13.7648 -13.7648 -6.1418 -6.1418 -5.4455 -5.4455 -5.3824 -5.3824 -0.2773 -0.2773 1.5468 1.5468 1.7520 1.7520 7.3095 7.3095 7.7845 7.7845 8.1241 8.1241 8.2683 8.2683 8.7063 8.7063 9.2807 9.2807 9.7353 9.7353 9.8932 9.8932 10.3131 10.3131 13.5601 13.5601 13.7026 13.7026 13.9515 13.9515 15.5419 15.5419 k = 0.2321 0.2321-0.0000 ( 5089 PWs) bands (ev): -45.6738 -45.6738 -22.3643 -22.3643 -21.7213 -21.7213 -21.7020 -21.7020 -13.7713 -13.7713 -6.1460 -6.1460 -5.4478 -5.4478 -5.3893 -5.3893 -0.2814 -0.2814 1.5435 1.5435 1.7472 1.7472 7.3627 7.3627 7.8333 7.8333 8.1984 8.1984 8.2899 8.2899 8.7495 8.7495 9.3046 9.3046 9.7271 9.7271 9.9357 9.9357 10.3089 10.3089 13.5099 13.5099 13.6530 13.6530 13.8951 13.8951 15.5177 15.5177 k = 0.2232 0.2232-0.0000 ( 5093 PWs) bands (ev): -45.6739 -45.6739 -22.3633 -22.3633 -21.7197 -21.7197 -21.7016 -21.7016 -13.7777 -13.7777 -6.1494 -6.1494 -5.4501 -5.4501 -5.3963 -5.3963 -0.2859 -0.2859 1.5400 1.5400 1.7411 1.7411 7.4172 7.4172 7.8815 7.8815 8.2563 8.2563 8.3271 8.3271 8.7935 8.7935 9.3348 9.3348 9.7188 9.7188 9.9782 9.9782 10.3072 10.3072 13.4597 13.4597 13.6027 13.6027 13.8381 13.8381 15.4928 15.4928 k = 0.2143 0.2143-0.0000 ( 5093 PWs) bands (ev): -45.6739 -45.6739 -22.3624 -22.3624 -21.7181 -21.7181 -21.7012 -21.7012 -13.7842 -13.7842 -6.1522 -6.1522 -5.4524 -5.4524 -5.4034 -5.4034 -0.2908 -0.2908 1.5363 1.5363 1.7336 1.7336 7.4726 7.4726 7.9288 7.9288 8.2881 8.2881 8.3894 8.3894 8.8381 8.8381 9.3714 9.3714 9.7107 9.7107 10.0205 10.0205 10.3080 10.3080 13.4097 13.4097 13.5517 13.5517 13.7806 13.7806 15.4673 15.4673 k = 0.2054 0.2054-0.0000 ( 5093 PWs) bands (ev): -45.6740 -45.6740 -22.3615 -22.3615 -21.7165 -21.7165 -21.7007 -21.7007 -13.7907 -13.7907 -6.1543 -6.1543 -5.4546 -5.4546 -5.4104 -5.4104 -0.2962 -0.2962 1.5324 1.5324 1.7249 1.7249 7.5291 7.5291 7.9750 7.9750 8.3086 8.3086 8.4617 8.4617 8.8832 8.8832 9.4141 9.4141 9.7028 9.7028 10.0622 10.0622 10.3117 10.3117 13.3600 13.3600 13.5002 13.5002 13.7226 13.7226 15.4413 15.4413 k = 0.1964 0.1964-0.0000 ( 5089 PWs) bands (ev): -45.6741 -45.6741 -22.3606 -22.3606 -21.7149 -21.7149 -21.7003 -21.7003 -13.7971 -13.7971 -6.1558 -6.1558 -5.4567 -5.4567 -5.4172 -5.4172 -0.3020 -0.3020 1.5284 1.5284 1.7150 1.7150 7.5862 7.5862 8.0199 8.0199 8.3260 8.3260 8.5356 8.5356 8.9286 8.9286 9.4627 9.4627 9.6952 9.6952 10.1031 10.1031 10.3181 10.3181 13.3108 13.3108 13.4483 13.4483 13.6642 13.6642 15.4148 15.4148 k = 0.1875 0.1875-0.0000 ( 5091 PWs) bands (ev): -45.6741 -45.6741 -22.3597 -22.3597 -21.7133 -21.7133 -21.6999 -21.6999 -13.8034 -13.8034 -6.1567 -6.1567 -5.4588 -5.4588 -5.4239 -5.4239 -0.3081 -0.3081 1.5244 1.5244 1.7038 1.7038 7.6439 7.6439 8.0632 8.0632 8.3425 8.3425 8.6089 8.6089 8.9743 8.9743 9.5168 9.5168 9.6881 9.6881 10.1431 10.1431 10.3276 10.3276 13.2621 13.2621 13.3962 13.3962 13.6054 13.6054 15.3879 15.3879 k = 0.1786 0.1786-0.0000 ( 5103 PWs) bands (ev): -45.6742 -45.6742 -22.3588 -22.3588 -21.7118 -21.7118 -21.6995 -21.6995 -13.8097 -13.8097 -6.1572 -6.1572 -5.4608 -5.4608 -5.4303 -5.4303 -0.3146 -0.3146 1.5204 1.5204 1.6916 1.6916 7.7018 7.7018 8.1048 8.1048 8.3587 8.3587 8.6810 8.6810 9.0201 9.0201 9.5758 9.5758 9.6814 9.6814 10.1818 10.1818 10.3401 10.3401 13.2143 13.2143 13.3440 13.3440 13.5463 13.5463 15.3607 15.3607 k = 0.1696 0.1696-0.0000 ( 5107 PWs) bands (ev): -45.6742 -45.6742 -22.3580 -22.3580 -21.7104 -21.7104 -21.6991 -21.6991 -13.8159 -13.8159 -6.1574 -6.1574 -5.4628 -5.4628 -5.4364 -5.4364 -0.3214 -0.3214 1.5164 1.5164 1.6785 1.6785 7.7597 7.7597 8.1445 8.1445 8.3748 8.3748 8.7516 8.7516 9.0658 9.0658 9.6386 9.6386 9.6757 9.6757 10.2191 10.2191 10.3558 10.3558 13.1673 13.1673 13.2920 13.2920 13.4870 13.4870 15.3334 15.3334 k = 0.1607 0.1607-0.0000 ( 5105 PWs) bands (ev): -45.6743 -45.6743 -22.3572 -22.3572 -21.7089 -21.7089 -21.6987 -21.6987 -13.8219 -13.8219 -6.1571 -6.1571 -5.4647 -5.4647 -5.4422 -5.4422 -0.3284 -0.3284 1.5125 1.5125 1.6646 1.6646 7.8172 7.8172 8.1822 8.1822 8.3909 8.3909 8.8206 8.8206 9.1113 9.1113 9.6680 9.6680 9.7074 9.7074 10.2547 10.2547 10.3745 10.3745 13.1214 13.1214 13.2403 13.2403 13.4275 13.4275 15.3060 15.3060 k = 0.1518 0.1518-0.0000 ( 5109 PWs) bands (ev): -45.6743 -45.6743 -22.3564 -22.3564 -21.7075 -21.7075 -21.6983 -21.6983 -13.8277 -13.8277 -6.1566 -6.1566 -5.4665 -5.4665 -5.4475 -5.4475 -0.3355 -0.3355 1.5088 1.5088 1.6501 1.6501 7.8738 7.8738 8.2178 8.2178 8.4070 8.4070 8.8883 8.8883 9.1565 9.1565 9.6633 9.6633 9.7767 9.7767 10.2887 10.2887 10.3962 10.3962 13.0766 13.0766 13.1890 13.1890 13.3681 13.3681 15.2786 15.2786 k = 0.1429 0.1429-0.0000 ( 5109 PWs) bands (ev): -45.6744 -45.6744 -22.3556 -22.3556 -21.7062 -21.7062 -21.6980 -21.6980 -13.8334 -13.8334 -6.1559 -6.1559 -5.4683 -5.4683 -5.4525 -5.4525 -0.3428 -0.3428 1.5051 1.5051 1.6352 1.6352 7.9291 7.9291 8.2514 8.2514 8.4231 8.4231 8.9545 8.9545 9.2011 9.2011 9.6587 9.6587 9.8485 9.8485 10.3211 10.3211 10.4203 10.4203 13.0332 13.0332 13.1386 13.1386 13.3087 13.3087 15.2515 15.2515 k = 0.1339 0.1339-0.0000 ( 5105 PWs) bands (ev): -45.6744 -45.6744 -22.3549 -22.3549 -21.7049 -21.7049 -21.6976 -21.6976 -13.8389 -13.8389 -6.1550 -6.1550 -5.4699 -5.4699 -5.4570 -5.4570 -0.3502 -0.3502 1.5016 1.5016 1.6201 1.6201 7.9825 7.9825 8.2831 8.2831 8.4392 8.4392 9.0194 9.0194 9.2448 9.2448 9.6546 9.6546 9.9215 9.9215 10.3522 10.3522 10.4463 10.4463 12.9913 12.9913 13.0891 13.0891 13.2497 13.2497 15.2247 15.2247 k = 0.1250 0.1250-0.0000 ( 5101 PWs) bands (ev): -45.6745 -45.6745 -22.3542 -22.3542 -21.7037 -21.7037 -21.6973 -21.6973 -13.8441 -13.8441 -6.1540 -6.1540 -5.4715 -5.4715 -5.4611 -5.4611 -0.3575 -0.3575 1.4982 1.4982 1.6048 1.6048 8.0335 8.0335 8.3130 8.3130 8.4552 8.4552 9.0828 9.0828 9.2876 9.2876 9.6510 9.6510 9.9948 9.9948 10.3824 10.3824 10.4735 10.4735 12.9510 12.9510 13.0408 13.0408 13.1911 13.1911 15.1984 15.1984 k = 0.1161 0.1161-0.0000 ( 5097 PWs) bands (ev): -45.6745 -45.6745 -22.3535 -22.3535 -21.7025 -21.7025 -21.6970 -21.6970 -13.8491 -13.8491 -6.1530 -6.1530 -5.4729 -5.4729 -5.4647 -5.4647 -0.3648 -0.3648 1.4951 1.4951 1.5897 1.5897 8.0815 8.0815 8.3414 8.3414 8.4708 8.4708 9.1448 9.1448 9.3292 9.3292 9.6479 9.6479 10.0675 10.0675 10.4121 10.4121 10.5012 10.5012 12.9125 12.9125 12.9940 12.9940 13.1332 13.1332 15.1728 15.1728 k = 0.1071 0.1071-0.0000 ( 5097 PWs) bands (ev): -45.6746 -45.6746 -22.3529 -22.3529 -21.7015 -21.7015 -21.6967 -21.6967 -13.8538 -13.8538 -6.1519 -6.1519 -5.4743 -5.4743 -5.4679 -5.4679 -0.3719 -0.3719 1.4921 1.4921 1.5749 1.5749 8.1259 8.1259 8.3688 8.3688 8.4861 8.4861 9.2050 9.2050 9.3692 9.3692 9.6453 9.6453 10.1388 10.1388 10.4415 10.4415 10.5288 10.5288 12.8760 12.8760 12.9489 12.9489 13.0763 13.0763 15.1480 15.1480 k = 0.0982 0.0982-0.0000 ( 5087 PWs) bands (ev): -45.6746 -45.6746 -22.3523 -22.3523 -21.7004 -21.7004 -21.6964 -21.6964 -13.8582 -13.8582 -6.1508 -6.1508 -5.4756 -5.4756 -5.4707 -5.4707 -0.3788 -0.3788 1.4893 1.4893 1.5606 1.5606 8.1660 8.1660 8.3953 8.3953 8.5007 8.5007 9.2634 9.2634 9.4075 9.4075 9.6432 9.6432 10.2076 10.2076 10.4707 10.4707 10.5557 10.5557 12.8415 12.8415 12.9059 12.9059 13.0208 13.0208 15.1242 15.1242 k = 0.0893 0.0893-0.0000 ( 5087 PWs) bands (ev): -45.6746 -45.6746 -22.3518 -22.3518 -21.6995 -21.6995 -21.6962 -21.6962 -13.8622 -13.8622 -6.1498 -6.1498 -5.4767 -5.4767 -5.4730 -5.4730 -0.3854 -0.3854 1.4867 1.4867 1.5470 1.5470 8.2016 8.2016 8.4212 8.4212 8.5145 8.5145 9.3194 9.3194 9.4438 9.4438 9.6416 9.6416 10.2729 10.2729 10.4998 10.4998 10.5816 10.5816 12.8093 12.8093 12.8652 12.8652 12.9670 12.9670 15.1016 15.1016 k = 0.0804 0.0804-0.0000 ( 5083 PWs) bands (ev): -45.6747 -45.6747 -22.3513 -22.3513 -21.6986 -21.6986 -21.6959 -21.6959 -13.8660 -13.8660 -6.1488 -6.1488 -5.4778 -5.4778 -5.4750 -5.4750 -0.3917 -0.3917 1.4844 1.4844 1.5341 1.5341 8.2324 8.2324 8.4466 8.4466 8.5273 8.5273 9.3727 9.3727 9.4778 9.4778 9.6403 9.6403 10.3338 10.3338 10.5289 10.5289 10.6061 10.6061 12.7794 12.7794 12.8272 12.8272 12.9155 12.9155 15.0805 15.0805 k = 0.0714 0.0714-0.0000 ( 5087 PWs) bands (ev): -45.6747 -45.6747 -22.3509 -22.3509 -21.6979 -21.6979 -21.6957 -21.6957 -13.8694 -13.8694 -6.1479 -6.1479 -5.4787 -5.4787 -5.4767 -5.4767 -0.3975 -0.3975 1.4823 1.4823 1.5222 1.5222 8.2585 8.2585 8.4713 8.4713 8.5390 8.5390 9.4227 9.4227 9.5093 9.5093 9.6394 9.6394 10.3891 10.3891 10.5581 10.5581 10.6289 10.6289 12.7520 12.7520 12.7921 12.7921 12.8669 12.8669 15.0609 15.0609 k = 0.0625 0.0625-0.0000 ( 5091 PWs) bands (ev): -45.6747 -45.6747 -22.3505 -22.3505 -21.6972 -21.6972 -21.6955 -21.6955 -13.8725 -13.8725 -6.1471 -6.1471 -5.4795 -5.4795 -5.4781 -5.4781 -0.4028 -0.4028 1.4804 1.4804 1.5114 1.5114 8.2801 8.2801 8.4949 8.4949 8.5495 8.5495 9.4689 9.4689 9.5378 9.5378 9.6388 9.6388 10.4376 10.4376 10.5874 10.5874 10.6498 10.6498 12.7273 12.7273 12.7601 12.7601 12.8218 12.8218 15.0430 15.0430 k = 0.0536 0.0536-0.0000 ( 5087 PWs) bands (ev): -45.6748 -45.6748 -22.3502 -22.3502 -21.6966 -21.6966 -21.6953 -21.6953 -13.8751 -13.8751 -6.1464 -6.1464 -5.4802 -5.4802 -5.4792 -5.4792 -0.4075 -0.4075 1.4787 1.4787 1.5018 1.5018 8.2977 8.2977 8.5167 8.5167 8.5586 8.5586 9.5107 9.5107 9.5633 9.5633 9.6385 9.6385 10.4786 10.4786 10.6165 10.6165 10.6685 10.6685 12.7052 12.7052 12.7316 12.7316 12.7811 12.7811 15.0271 15.0271 k = 0.0446 0.0446-0.0000 ( 5087 PWs) bands (ev): -45.6748 -45.6748 -22.3499 -22.3499 -21.6961 -21.6961 -21.6952 -21.6952 -13.8774 -13.8774 -6.1458 -6.1458 -5.4808 -5.4808 -5.4801 -5.4801 -0.4117 -0.4117 1.4773 1.4773 1.4936 1.4936 8.3117 8.3117 8.5363 8.5363 8.5665 8.5665 9.5472 9.5472 9.5853 9.5853 9.6384 9.6384 10.5118 10.5118 10.6447 10.6447 10.6849 10.6849 12.6859 12.6859 12.7064 12.7064 12.7457 12.7457 15.0134 15.0134 k = 0.0357 0.0357-0.0000 ( 5095 PWs) bands (ev): -45.6748 -45.6748 -22.3496 -22.3496 -21.6956 -21.6956 -21.6951 -21.6951 -13.8793 -13.8793 -6.1453 -6.1453 -5.4812 -5.4812 -5.4808 -5.4808 -0.4151 -0.4151 1.4762 1.4762 1.4866 1.4866 8.3226 8.3226 8.5530 8.5530 8.5729 8.5729 9.5780 9.5780 9.6036 9.6036 9.6387 9.6387 10.5375 10.5375 10.6707 10.6707 10.6986 10.6986 12.6696 12.6696 12.6846 12.6846 12.7168 12.7168 15.0018 15.0018 k = 0.0268 0.0268-0.0000 ( 5093 PWs) bands (ev): -45.6748 -45.6748 -22.3495 -22.3495 -21.6953 -21.6953 -21.6950 -21.6950 -13.8807 -13.8807 -6.1449 -6.1449 -5.4815 -5.4815 -5.4813 -5.4813 -0.4179 -0.4179 1.4753 1.4753 1.4812 1.4812 8.3307 8.3307 8.5665 8.5665 8.5779 8.5779 9.6022 9.6022 9.6178 9.6178 9.6397 9.6397 10.5565 10.5565 10.6928 10.6928 10.7095 10.7095 12.6565 12.6565 12.6661 12.6661 12.6950 12.6950 14.9927 14.9927 k = 0.0179 0.0179-0.0000 ( 5097 PWs) bands (ev): -45.6748 -45.6748 -22.3493 -22.3493 -21.6951 -21.6951 -21.6949 -21.6949 -13.8818 -13.8818 -6.1447 -6.1447 -5.4818 -5.4818 -5.4817 -5.4817 -0.4198 -0.4198 1.4746 1.4746 1.4773 1.4773 8.3363 8.3363 8.5763 8.5763 8.5815 8.5815 9.6192 9.6192 9.6270 9.6270 9.6422 9.6422 10.5696 10.5696 10.7097 10.7097 10.7175 10.7175 12.6468 12.6468 12.6515 12.6515 12.6804 12.6804 14.9862 14.9862 k = 0.0089 0.0089-0.0000 ( 5097 PWs) bands (ev): -45.6748 -45.6748 -22.3492 -22.3492 -21.6949 -21.6949 -21.6949 -21.6949 -13.8824 -13.8824 -6.1445 -6.1445 -5.4819 -5.4819 -5.4819 -5.4819 -0.4210 -0.4210 1.4742 1.4742 1.4749 1.4749 8.3396 8.3396 8.5823 8.5823 8.5836 8.5836 9.6289 9.6289 9.6310 9.6310 9.6458 9.6458 10.5773 10.5773 10.7203 10.7203 10.7223 10.7223 12.6408 12.6408 12.6421 12.6421 12.6722 12.6722 14.9822 14.9822 k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -45.6748 -45.6748 -22.3492 -22.3492 -21.6949 -21.6949 -21.6949 -21.6949 -13.8826 -13.8826 -6.1445 -6.1445 -5.4819 -5.4819 -5.4819 -5.4819 -0.4214 -0.4214 1.4741 1.4741 1.4741 1.4741 8.3406 8.3406 8.5843 8.5843 8.5843 8.5843 9.6320 9.6320 9.6320 9.6320 9.6476 9.6476 10.5798 10.5798 10.7239 10.7239 10.7239 10.7239 12.6388 12.6388 12.6388 12.6388 12.6695 12.6695 14.9808 14.9808 k = 0.0000 0.0000 0.0000 ( 5137 PWs) bands (ev): -45.6748 -45.6748 -22.3492 -22.3492 -21.6949 -21.6949 -21.6949 -21.6949 -13.8826 -13.8826 -6.1445 -6.1445 -5.4819 -5.4819 -5.4819 -5.4819 -0.4214 -0.4214 1.4741 1.4741 1.4741 1.4741 8.3406 8.3406 8.5843 8.5843 8.5843 8.5843 9.6320 9.6320 9.6320 9.6320 9.6476 9.6476 10.5798 10.5798 10.7239 10.7239 10.7239 10.7239 12.6388 12.6388 12.6388 12.6388 12.6695 12.6695 14.9808 14.9808 k = 0.0072 0.0072 0.0072 ( 5104 PWs) bands (ev): -45.6748 -45.6748 -22.3492 -22.3492 -21.6949 -21.6949 -21.6949 -21.6949 -13.8824 -13.8824 -6.1445 -6.1445 -5.4819 -5.4819 -5.4819 -5.4819 -0.4210 -0.4210 1.4742 1.4742 1.4749 1.4749 8.3396 8.3396 8.5824 8.5824 8.5836 8.5836 9.6289 9.6289 9.6311 9.6311 9.6459 9.6459 10.5773 10.5773 10.7204 10.7204 10.7222 10.7222 12.6412 12.6412 12.6417 12.6417 12.6721 12.6721 14.9834 14.9835 k = 0.0145 0.0145 0.0145 ( 5095 PWs) bands (ev): -45.6748 -45.6748 -22.3493 -22.3493 -21.6950 -21.6950 -21.6950 -21.6950 -13.8818 -13.8818 -6.1447 -6.1447 -5.4818 -5.4818 -5.4817 -5.4817 -0.4199 -0.4199 1.4745 1.4745 1.4774 1.4774 8.3363 8.3363 8.5767 8.5767 8.5812 8.5812 9.6195 9.6195 9.6258 9.6258 9.6433 9.6433 10.5698 10.5698 10.7101 10.7101 10.7173 10.7173 12.6483 12.6483 12.6501 12.6501 12.6799 12.6799 14.9912 14.9913 k = 0.0217 0.0217 0.0217 ( 5095 PWs) bands (ev): -45.6748 -45.6748 -22.3495 -22.3495 -21.6952 -21.6952 -21.6951 -21.6951 -13.8808 -13.8808 -6.1449 -6.1449 -5.4816 -5.4816 -5.4813 -5.4813 -0.4179 -0.4179 1.4749 1.4749 1.4815 1.4815 8.3308 8.3308 8.5674 8.5674 8.5772 8.5772 9.6041 9.6041 9.6125 9.6125 9.6438 9.6438 10.5569 10.5569 10.6935 10.6935 10.7092 10.7092 12.6600 12.6600 12.6639 12.6639 12.6928 12.6928 15.0042 15.0042 k = 0.0290 0.0290 0.0290 ( 5101 PWs) bands (ev): -45.6748 -45.6748 -22.3496 -22.3496 -21.6954 -21.6954 -21.6953 -21.6953 -13.8793 -13.8793 -6.1452 -6.1452 -5.4813 -5.4813 -5.4808 -5.4808 -0.4152 -0.4152 1.4754 1.4754 1.4872 1.4872 8.3229 8.3229 8.5545 8.5545 8.5717 8.5717 9.5829 9.5829 9.5920 9.5920 9.6467 9.6467 10.5383 10.5383 10.6715 10.6715 10.6980 10.6980 12.6758 12.6758 12.6828 12.6828 12.7108 12.7108 15.0222 15.0224 k = 0.0362 0.0362 0.0362 ( 5086 PWs) bands (ev): -45.6748 -45.6748 -22.3499 -22.3499 -21.6956 -21.6956 -21.6956 -21.6956 -13.8774 -13.8774 -6.1456 -6.1456 -5.4809 -5.4809 -5.4801 -5.4801 -0.4118 -0.4118 1.4761 1.4761 1.4945 1.4945 8.3124 8.3124 8.5385 8.5385 8.5646 8.5646 9.5563 9.5563 9.5656 9.5656 9.6510 9.6510 10.5133 10.5133 10.6455 10.6455 10.6840 10.6840 12.6956 12.6956 12.7066 12.7066 12.7335 12.7335 15.0451 15.0452 k = 0.0435 0.0435 0.0435 ( 5092 PWs) bands (ev): -45.6748 -45.6748 -22.3502 -22.3502 -21.6960 -21.6960 -21.6959 -21.6959 -13.8752 -13.8752 -6.1460 -6.1460 -5.4804 -5.4804 -5.4793 -5.4793 -0.4078 -0.4078 1.4768 1.4768 1.5033 1.5033 8.2990 8.2990 8.5198 8.5198 8.5558 8.5558 9.5248 9.5248 9.5339 9.5339 9.6566 9.6566 10.4809 10.4809 10.6168 10.6168 10.6674 10.6674 12.7190 12.7190 12.7347 12.7347 12.7607 12.7607 15.0731 15.0734 k = 0.0507 0.0507 0.0507 ( 5086 PWs) bands (ev): -45.6747 -45.6747 -22.3505 -22.3505 -21.6964 -21.6964 -21.6963 -21.6963 -13.8726 -13.8726 -6.1464 -6.1464 -5.4798 -5.4798 -5.4784 -5.4784 -0.4032 -0.4032 1.4776 1.4776 1.5135 1.5135 8.2823 8.2823 8.4987 8.4987 8.5455 8.5455 9.4890 9.4890 9.4976 9.4976 9.6633 9.6633 10.4407 10.4407 10.5871 10.5871 10.6484 10.6484 12.7457 12.7457 12.7667 12.7667 12.7919 12.7919 15.1053 15.1057 k = 0.0580 0.0580 0.0580 ( 5092 PWs) bands (ev): -45.6747 -45.6747 -22.3509 -22.3509 -21.6968 -21.6968 -21.6967 -21.6967 -13.8695 -13.8695 -6.1467 -6.1467 -5.4791 -5.4791 -5.4773 -5.4773 -0.3980 -0.3980 1.4784 1.4784 1.5252 1.5252 8.2619 8.2619 8.4759 8.4759 8.5335 8.5335 9.4492 9.4492 9.4573 9.4573 9.6710 9.6710 10.3925 10.3925 10.5571 10.5571 10.6274 10.6274 12.7756 12.7756 12.8021 12.8021 12.8267 12.8267 15.1424 15.1429 k = 0.0652 0.0652 0.0652 ( 5080 PWs) bands (ev): -45.6747 -45.6747 -22.3513 -22.3513 -21.6974 -21.6974 -21.6972 -21.6972 -13.8661 -13.8661 -6.1470 -6.1470 -5.4783 -5.4783 -5.4760 -5.4760 -0.3924 -0.3924 1.4791 1.4791 1.5381 1.5381 8.2373 8.2373 8.4521 8.4521 8.5198 8.5198 9.4063 9.4063 9.4135 9.4135 9.6798 9.6798 10.3368 10.3368 10.5271 10.5271 10.6045 10.6045 12.8083 12.8083 12.8406 12.8406 12.8647 12.8647 15.1833 15.1844 k = 0.0725 0.0725 0.0725 ( 5092 PWs) bands (ev): -45.6746 -45.6746 -22.3518 -22.3518 -21.6979 -21.6979 -21.6977 -21.6977 -13.8624 -13.8624 -6.1471 -6.1471 -5.4774 -5.4774 -5.4746 -5.4746 -0.3865 -0.3865 1.4797 1.4797 1.5522 1.5522 8.2083 8.2083 8.4277 8.4277 8.5045 8.5045 9.3606 9.3606 9.3667 9.3667 9.6896 9.6896 10.2745 10.2745 10.4972 10.4972 10.5801 10.5801 12.8438 12.8438 12.8817 12.8817 12.9053 12.9053 15.2293 15.2297 k = 0.0797 0.0797 0.0797 ( 5092 PWs) bands (ev): -45.6746 -45.6746 -22.3523 -22.3523 -21.6985 -21.6985 -21.6983 -21.6983 -13.8583 -13.8583 -6.1470 -6.1470 -5.4764 -5.4764 -5.4730 -5.4730 -0.3803 -0.3803 1.4801 1.4801 1.5675 1.5675 8.1745 8.1745 8.4032 8.4032 8.4875 8.4875 9.3129 9.3129 9.3175 9.3175 9.7003 9.7003 10.2066 10.2066 10.4672 10.4672 10.5544 10.5544 12.8818 12.8818 12.9249 12.9249 12.9481 12.9481 15.2775 15.2784 k = 0.0870 0.0870 0.0870 ( 5092 PWs) bands (ev): -45.6746 -45.6746 -22.3529 -22.3529 -21.6992 -21.6992 -21.6989 -21.6989 -13.8539 -13.8539 -6.1466 -6.1466 -5.4752 -5.4752 -5.4712 -5.4712 -0.3740 -0.3740 1.4803 1.4803 1.5837 1.5837 8.1361 8.1361 8.3787 8.3787 8.4688 8.4688 9.2636 9.2636 9.2665 9.2665 9.7121 9.7121 10.1340 10.1340 10.4371 10.4371 10.5278 10.5278 12.9222 12.9222 12.9700 12.9700 12.9929 12.9929 15.3309 15.3317 k = 0.0942 0.0942 0.0942 ( 5098 PWs) bands (ev): -45.6745 -45.6745 -22.3535 -22.3535 -21.6999 -21.6999 -21.6996 -21.6996 -13.8492 -13.8492 -6.1459 -6.1459 -5.4739 -5.4739 -5.4692 -5.4692 -0.3676 -0.3676 1.4801 1.4801 1.6007 1.6007 8.0931 8.0931 8.3544 8.3544 8.4483 8.4483 9.2134 9.2134 9.2141 9.2141 9.7248 9.7248 10.0573 10.0573 10.4070 10.4070 10.5004 10.5004 12.9647 12.9647 13.0166 13.0166 13.0393 13.0393 15.3860 15.3860 k = 0.1014 0.1014 0.1014 ( 5116 PWs) bands (ev): -45.6745 -45.6745 -22.3542 -22.3542 -21.7007 -21.7007 -21.7004 -21.7004 -13.8442 -13.8442 -6.1449 -6.1449 -5.4724 -5.4724 -5.4671 -5.4671 -0.3612 -0.3612 1.4796 1.4796 1.6184 1.6184 8.0461 8.0461 8.3302 8.3302 8.4262 8.4262 9.1608 9.1608 9.1627 9.1627 9.7384 9.7384 9.9773 9.9773 10.3769 10.3769 10.4726 10.4726 13.0093 13.0093 13.0645 13.0645 13.0869 13.0869 15.4451 15.4451 k = 0.1087 0.1087 0.1087 ( 5110 PWs) bands (ev): -45.6744 -45.6744 -22.3549 -22.3549 -21.7015 -21.7015 -21.7011 -21.7011 -13.8390 -13.8390 -6.1434 -6.1434 -5.4707 -5.4707 -5.4647 -5.4647 -0.3550 -0.3550 1.4786 1.4786 1.6367 1.6367 7.9956 7.9956 8.3058 8.3058 8.4023 8.4023 9.1071 9.1071 9.1120 9.1120 9.7529 9.7529 9.8944 9.8944 10.3471 10.3471 10.4446 10.4446 13.0557 13.0557 13.1134 13.1134 13.1356 13.1356 15.5071 15.5071 k = 0.1159 0.1159 0.1159 ( 5116 PWs) bands (ev): -45.6744 -45.6744 -22.3556 -22.3556 -21.7024 -21.7024 -21.7020 -21.7020 -13.8335 -13.8335 -6.1414 -6.1414 -5.4689 -5.4689 -5.4622 -5.4622 -0.3490 -0.3490 1.4770 1.4770 1.6552 1.6552 7.9420 7.9420 8.2810 8.2810 8.3768 8.3768 9.0534 9.0534 9.0617 9.0617 9.7682 9.7682 9.8094 9.8094 10.3175 10.3175 10.4166 10.4166 13.1038 13.1038 13.1632 13.1632 13.1851 13.1851 15.5719 15.5740 k = 0.1232 0.1232 0.1232 ( 5116 PWs) bands (ev): -45.6743 -45.6743 -22.3564 -22.3564 -21.7033 -21.7033 -21.7028 -21.7028 -13.8277 -13.8277 -6.1388 -6.1388 -5.4670 -5.4670 -5.4595 -5.4595 -0.3435 -0.3435 1.4749 1.4749 1.6740 1.6740 7.8858 7.8858 8.2557 8.2557 8.3495 8.3495 9.0001 9.0001 9.0122 9.0122 9.7224 9.7224 9.7846 9.7846 10.2885 10.2885 10.3889 10.3889 13.1535 13.1535 13.2137 13.2137 13.2354 13.2354 15.6389 15.6389 k = 0.1304 0.1304 0.1304 ( 5119 PWs) bands (ev): -45.6743 -45.6743 -22.3572 -22.3572 -21.7043 -21.7043 -21.7037 -21.7037 -13.8217 -13.8217 -6.1356 -6.1356 -5.4648 -5.4648 -5.4566 -5.4566 -0.3384 -0.3384 1.4720 1.4720 1.6926 1.6926 7.8278 7.8278 8.2297 8.2297 8.3207 8.3207 8.9474 8.9474 8.9639 8.9639 9.6342 9.6342 9.8017 9.8017 10.2602 10.2602 10.3616 10.3616 13.2045 13.2045 13.2647 13.2647 13.2861 13.2861 15.7083 15.7084 k = 0.1377 0.1377 0.1377 ( 5107 PWs) bands (ev): -45.6742 -45.6742 -22.3581 -22.3581 -21.7053 -21.7053 -21.7047 -21.7047 -13.8156 -13.8156 -6.1318 -6.1318 -5.4624 -5.4624 -5.4534 -5.4534 -0.3339 -0.3339 1.4684 1.4684 1.7110 1.7110 7.7683 7.7683 8.2029 8.2029 8.2902 8.2902 8.8958 8.8958 8.9171 8.9171 9.5449 9.5449 9.8196 9.8196 10.2329 10.2329 10.3349 10.3349 13.2569 13.2569 13.3161 13.3161 13.3374 13.3374 15.7798 15.7798 k = 0.1449 0.1449 0.1449 ( 5107 PWs) bands (ev): -45.6742 -45.6742 -22.3589 -22.3589 -21.7063 -21.7063 -21.7057 -21.7057 -13.8093 -13.8093 -6.1272 -6.1272 -5.4598 -5.4598 -5.4501 -5.4501 -0.3301 -0.3301 1.4640 1.4640 1.7289 1.7289 7.7079 7.7079 8.1752 8.1752 8.2583 8.2583 8.8454 8.8454 8.8720 8.8720 9.4549 9.4549 9.8383 9.8383 10.2065 10.2065 10.3092 10.3092 13.3103 13.3103 13.3679 13.3679 13.3890 13.3890 15.8531 15.8531 k = 0.1522 0.1522 0.1522 ( 5101 PWs) bands (ev): -45.6741 -45.6741 -22.3599 -22.3599 -21.7073 -21.7073 -21.7067 -21.7067 -13.8028 -13.8028 -6.1218 -6.1218 -5.4571 -5.4571 -5.4465 -5.4465 -0.3270 -0.3270 1.4586 1.4586 1.7459 1.7459 7.6472 7.6472 8.1465 8.1465 8.2250 8.2250 8.7965 8.7965 8.8287 8.8287 9.3646 9.3646 9.8577 9.8577 10.1815 10.1815 10.2844 10.2844 13.3647 13.3647 13.4200 13.4200 13.4408 13.4408 15.9280 15.9280 k = 0.1594 0.1594 0.1594 ( 5101 PWs) bands (ev): -45.6740 -45.6740 -22.3608 -22.3608 -21.7084 -21.7084 -21.7077 -21.7077 -13.7962 -13.7962 -6.1155 -6.1155 -5.4541 -5.4541 -5.4427 -5.4427 -0.3249 -0.3249 1.4522 1.4522 1.7620 1.7620 7.5865 7.5865 8.1169 8.1169 8.1904 8.1904 8.7493 8.7493 8.7876 8.7876 9.2741 9.2741 9.8778 9.8778 10.1578 10.1578 10.2608 10.2608 13.4199 13.4199 13.4724 13.4724 13.4929 13.4929 16.0048 16.0051 k = 0.1667 0.1667 0.1667 ( 5088 PWs) bands (ev): -45.6740 -45.6740 -22.3618 -22.3618 -21.7095 -21.7095 -21.7088 -21.7088 -13.7895 -13.7895 -6.1084 -6.1084 -5.4509 -5.4509 -5.4388 -5.4388 -0.3237 -0.3237 1.4448 1.4448 1.7767 1.7767 7.5265 7.5265 8.0863 8.0863 8.1547 8.1547 8.7039 8.7039 8.7487 8.7487 9.1838 9.1838 9.8987 9.8987 10.1357 10.1357 10.2385 10.2385 13.4758 13.4758 13.5248 13.5248 13.5451 13.5451 16.0832 16.0860 k = 0.1739 0.1739 0.1739 ( 5100 PWs) bands (ev): -45.6739 -45.6739 -22.3627 -22.3627 -21.7107 -21.7107 -21.7099 -21.7099 -13.7827 -13.7827 -6.1003 -6.1003 -5.4474 -5.4474 -5.4345 -5.4345 -0.3235 -0.3235 1.4364 1.4364 1.7899 1.7899 7.4675 7.4675 8.0547 8.0547 8.1180 8.1180 8.6606 8.6606 8.7121 8.7121 9.0938 9.0938 9.9201 9.9201 10.1153 10.1153 10.2176 10.2176 13.5323 13.5323 13.5774 13.5774 13.5975 13.5975 16.1610 16.1649 k = 0.1812 0.1812 0.1812 ( 5100 PWs) bands (ev): -45.6738 -45.6738 -22.3638 -22.3638 -21.7118 -21.7118 -21.7111 -21.7111 -13.7758 -13.7758 -6.0912 -6.0912 -5.4438 -5.4438 -5.4301 -5.4301 -0.3245 -0.3245 1.4268 1.4268 1.8013 1.8013 7.4100 7.4100 8.0222 8.0222 8.0805 8.0805 8.6194 8.6194 8.6778 8.6778 9.0045 9.0045 9.9422 9.9422 10.0968 10.0968 10.1983 10.1983 13.5891 13.5891 13.6301 13.6301 13.6499 13.6499 16.2404 16.2405 k = 0.1884 0.1884 0.1884 ( 5103 PWs) bands (ev): -45.6737 -45.6737 -22.3648 -22.3648 -21.7130 -21.7130 -21.7122 -21.7122 -13.7689 -13.7689 -6.0812 -6.0812 -5.4399 -5.4399 -5.4255 -5.4255 -0.3266 -0.3266 1.4160 1.4160 1.8105 1.8105 7.3546 7.3546 7.9888 7.9888 8.0423 8.0423 8.5803 8.5803 8.6459 8.6459 8.9159 8.9159 9.9648 9.9648 10.0802 10.0802 10.1806 10.1806 13.6462 13.6462 13.6828 13.6828 13.7023 13.7023 16.3208 16.3209 k = 0.1957 0.1957 0.1957 ( 5103 PWs) bands (ev): -45.6737 -45.6737 -22.3658 -22.3658 -21.7142 -21.7142 -21.7134 -21.7134 -13.7619 -13.7619 -6.0700 -6.0700 -5.4357 -5.4357 -5.4206 -5.4206 -0.3300 -0.3300 1.4041 1.4041 1.8174 1.8174 7.3015 7.3015 7.9546 7.9546 8.0035 8.0035 8.5435 8.5435 8.6165 8.6165 8.8284 8.8284 9.9879 9.9879 10.0656 10.0656 10.1647 10.1647 13.7034 13.7034 13.7354 13.7354 13.7548 13.7548 16.4020 16.4057 k = 0.2029 0.2029 0.2029 ( 5103 PWs) bands (ev): -45.6736 -45.6736 -22.3669 -22.3669 -21.7154 -21.7154 -21.7146 -21.7146 -13.7549 -13.7549 -6.0578 -6.0578 -5.4313 -5.4313 -5.4155 -5.4155 -0.3346 -0.3346 1.3909 1.3909 1.8217 1.8217 7.2512 7.2512 7.9198 7.9198 7.9643 7.9643 8.5090 8.5090 8.5895 8.5895 8.7422 8.7422 10.0114 10.0114 10.0533 10.0533 10.1507 10.1507 13.7606 13.7606 13.7880 13.7880 13.8072 13.8072 16.4833 16.4836 k = 0.2101 0.2101 0.2101 ( 5112 PWs) bands (ev): -45.6735 -45.6735 -22.3680 -22.3680 -21.7166 -21.7166 -21.7158 -21.7158 -13.7480 -13.7480 -6.0445 -6.0445 -5.4267 -5.4267 -5.4103 -5.4103 -0.3405 -0.3405 1.3765 1.3765 1.8231 1.8231 7.2039 7.2039 7.8843 7.8843 7.9247 7.9247 8.4767 8.4767 8.5650 8.5650 8.6575 8.6575 10.0342 10.0342 10.0443 10.0443 10.1385 10.1385 13.8177 13.8177 13.8405 13.8405 13.8596 13.8596 16.5648 16.5648 k = 0.2174 0.2174 0.2174 ( 5109 PWs) bands (ev): -45.6734 -45.6734 -22.3690 -22.3690 -21.7179 -21.7179 -21.7170 -21.7170 -13.7410 -13.7410 -6.0301 -6.0301 -5.4219 -5.4219 -5.4048 -5.4048 -0.3478 -0.3478 1.3610 1.3610 1.8215 1.8215 7.1600 7.1600 7.8482 7.8482 7.8850 7.8850 8.4464 8.4464 8.5429 8.5429 8.5746 8.5746 10.0341 10.0341 10.0610 10.0610 10.1283 10.1283 13.8744 13.8744 13.8929 13.8929 13.9119 13.9119 16.6466 16.6476 k = 0.2246 0.2246 0.2246 ( 5109 PWs) bands (ev): -45.6734 -45.6734 -22.3701 -22.3701 -21.7191 -21.7191 -21.7183 -21.7183 -13.7341 -13.7341 -6.0146 -6.0146 -5.4168 -5.4168 -5.3991 -5.3991 -0.3564 -0.3564 1.3442 1.3442 1.8166 1.8166 7.1197 7.1197 7.8118 7.8118 7.8451 7.8451 8.4177 8.4177 8.4944 8.4944 8.5233 8.5233 10.0286 10.0286 10.0855 10.0855 10.1202 10.1202 13.9307 13.9307 13.9451 13.9451 13.9640 13.9640 16.7284 16.7285 k = 0.2319 0.2319 0.2319 ( 5115 PWs) bands (ev): -45.6733 -45.6733 -22.3712 -22.3712 -21.7203 -21.7203 -21.7195 -21.7195 -13.7272 -13.7272 -5.9980 -5.9980 -5.4115 -5.4115 -5.3932 -5.3932 -0.3663 -0.3663 1.3263 1.3263 1.8083 1.8083 7.0831 7.0831 7.7750 7.7750 7.8052 7.8052 8.3865 8.3865 8.4211 8.4211 8.5060 8.5060 10.0253 10.0253 10.1106 10.1106 10.1141 10.1141 13.9865 13.9865 13.9970 13.9970 14.0160 14.0160 16.8101 16.8112 k = 0.2391 0.2391 0.2391 ( 5115 PWs) bands (ev): -45.6732 -45.6732 -22.3723 -22.3723 -21.7216 -21.7216 -21.7208 -21.7208 -13.7204 -13.7204 -5.9803 -5.9803 -5.4060 -5.4060 -5.3871 -5.3871 -0.3776 -0.3776 1.3072 1.3072 1.7965 1.7965 7.0502 7.0502 7.7379 7.7379 7.7654 7.7654 8.3292 8.3292 8.3785 8.3785 8.4911 8.4911 10.0243 10.0243 10.1101 10.1101 10.1360 10.1360 14.0416 14.0416 14.0486 14.0486 14.0678 14.0678 16.8915 16.8952 k = 0.2464 0.2464 0.2464 ( 5100 PWs) bands (ev): -45.6731 -45.6731 -22.3734 -22.3734 -21.7228 -21.7228 -21.7220 -21.7220 -13.7137 -13.7137 -5.9614 -5.9614 -5.4003 -5.4003 -5.3809 -5.3809 -0.3902 -0.3902 1.2871 1.2871 1.7812 1.7812 7.0211 7.0211 7.7007 7.7007 7.7257 7.7257 8.2577 8.2577 8.3550 8.3550 8.4786 8.4786 10.0256 10.0256 10.1083 10.1083 10.1617 10.1617 14.0960 14.0960 14.0999 14.0999 14.1194 14.1194 16.9721 16.9763 k = 0.2536 0.2536 0.2536 ( 5100 PWs) bands (ev): -45.6731 -45.6731 -22.3745 -22.3745 -21.7241 -21.7241 -21.7233 -21.7233 -13.7070 -13.7070 -5.9415 -5.9415 -5.3944 -5.3944 -5.3745 -5.3745 -0.4041 -0.4041 1.2659 1.2659 1.7623 1.7623 6.9955 6.9955 7.6634 7.6634 7.6861 7.6861 8.1872 8.1872 8.3358 8.3358 8.4682 8.4682 10.0293 10.0293 10.1086 10.1086 10.1875 10.1875 14.1494 14.1494 14.1508 14.1508 14.1706 14.1706 17.0526 17.0563 k = 0.2609 0.2609 0.2609 ( 5100 PWs) bands (ev): -45.6730 -45.6730 -22.3756 -22.3756 -21.7253 -21.7253 -21.7245 -21.7245 -13.7005 -13.7005 -5.9206 -5.9206 -5.3883 -5.3883 -5.3679 -5.3679 -0.4192 -0.4192 1.2438 1.2438 1.7398 1.7398 6.9731 6.9731 7.6262 7.6262 7.6468 7.6468 8.1197 8.1197 8.3192 8.3192 8.4600 8.4600 10.0353 10.0353 10.1111 10.1111 10.2134 10.2134 14.2012 14.2012 14.2019 14.2019 14.2215 14.2215 17.1320 17.1336 k = 0.2681 0.2681 0.2681 ( 5094 PWs) bands (ev): -45.6729 -45.6729 -22.3767 -22.3767 -21.7265 -21.7265 -21.7258 -21.7258 -13.6940 -13.6940 -5.8986 -5.8986 -5.3820 -5.3820 -5.3612 -5.3612 -0.4356 -0.4356 1.2208 1.2208 1.7139 1.7139 6.9536 6.9536 7.5891 7.5891 7.6079 7.6079 8.0559 8.0559 8.3049 8.3049 8.4538 8.4538 10.0437 10.0437 10.1159 10.1159 10.2394 10.2394 14.2511 14.2511 14.2534 14.2534 14.2720 14.2720 17.2105 17.2124 k = 0.2754 0.2754 0.2754 ( 5094 PWs) bands (ev): -45.6728 -45.6728 -22.3778 -22.3778 -21.7278 -21.7278 -21.7270 -21.7270 -13.6877 -13.6877 -5.8757 -5.8757 -5.3755 -5.3755 -5.3544 -5.3544 -0.4532 -0.4532 1.1970 1.1970 1.6846 1.6846 6.9365 6.9365 7.5522 7.5522 7.5693 7.5693 7.9965 7.9965 8.2926 8.2926 8.4495 8.4495 10.0545 10.0545 10.1228 10.1228 10.2653 10.2653 14.3003 14.3003 14.3038 14.3038 14.3218 14.3218 17.2876 17.2909 k = 0.2826 0.2826 0.2826 ( 5094 PWs) bands (ev): -45.6727 -45.6727 -22.3789 -22.3789 -21.7290 -21.7290 -21.7282 -21.7282 -13.6815 -13.6815 -5.8518 -5.8518 -5.3689 -5.3689 -5.3475 -5.3475 -0.4719 -0.4719 1.1725 1.1725 1.6521 1.6521 6.9210 6.9210 7.5155 7.5155 7.5311 7.5311 7.9421 7.9421 8.2823 8.2823 8.4471 8.4471 10.0674 10.0674 10.1320 10.1320 10.2913 10.2913 14.3489 14.3489 14.3533 14.3533 14.3709 14.3709 17.3640 17.3665 k = 0.2899 0.2899 0.2899 ( 5094 PWs) bands (ev): -45.6727 -45.6727 -22.3799 -22.3799 -21.7302 -21.7302 -21.7295 -21.7295 -13.6755 -13.6755 -5.8271 -5.8271 -5.3622 -5.3622 -5.3405 -5.3405 -0.4916 -0.4916 1.1474 1.1474 1.6167 1.6167 6.9063 6.9063 7.4793 7.4793 7.4935 7.4935 7.8934 7.8934 8.2739 8.2739 8.4463 8.4463 10.0826 10.0826 10.1433 10.1433 10.3171 10.3171 14.3968 14.3968 14.4017 14.4017 14.4192 14.4192 17.4386 17.4412 k = 0.2971 0.2971 0.2971 ( 5094 PWs) bands (ev): -45.6726 -45.6726 -22.3810 -22.3810 -21.7313 -21.7313 -21.7307 -21.7307 -13.6695 -13.6695 -5.8015 -5.8015 -5.3553 -5.3553 -5.3334 -5.3334 -0.5123 -0.5123 1.1217 1.1217 1.5786 1.5786 6.8918 6.8918 7.4435 7.4435 7.4564 7.4564 7.8511 7.8511 8.2674 8.2674 8.4469 8.4469 10.1000 10.1000 10.1568 10.1568 10.3427 10.3427 14.4439 14.4439 14.4491 14.4491 14.4665 14.4665 17.5125 17.5140 k = 0.3043 0.3043 0.3043 ( 5094 PWs) bands (ev): -45.6725 -45.6725 -22.3820 -22.3820 -21.7325 -21.7325 -21.7318 -21.7318 -13.6638 -13.6638 -5.7753 -5.7753 -5.3483 -5.3483 -5.3262 -5.3262 -0.5338 -0.5338 1.0957 1.0957 1.5379 1.5379 6.8763 6.8763 7.4082 7.4082 7.4200 7.4200 7.8158 7.8158 8.2626 8.2626 8.4490 8.4490 10.1194 10.1194 10.1723 10.1723 10.3682 10.3682 14.4901 14.4901 14.4955 14.4955 14.5127 14.5127 17.5836 17.5846 k = 0.3116 0.3116 0.3116 ( 5085 PWs) bands (ev): -45.6724 -45.6724 -22.3830 -22.3830 -21.7336 -21.7336 -21.7330 -21.7330 -13.6582 -13.6582 -5.7483 -5.7483 -5.3413 -5.3413 -5.3190 -5.3190 -0.5562 -0.5562 1.0693 1.0693 1.4952 1.4952 6.8592 6.8592 7.3736 7.3736 7.3843 7.3843 7.7881 7.7881 8.2595 8.2595 8.4522 8.4522 10.1408 10.1408 10.1900 10.1900 10.3933 10.3933 14.5354 14.5354 14.5408 14.5408 14.5577 14.5577 17.6527 17.6534 k = 0.3188 0.3188 0.3188 ( 5067 PWs) bands (ev): -45.6724 -45.6724 -22.3840 -22.3840 -21.7347 -21.7347 -21.7342 -21.7342 -13.6528 -13.6528 -5.7208 -5.7208 -5.3342 -5.3342 -5.3118 -5.3118 -0.5793 -0.5793 1.0427 1.0427 1.4506 1.4506 6.8398 6.8398 7.3397 7.3397 7.3493 7.3493 7.7683 7.7683 8.2580 8.2580 8.4565 8.4565 10.1640 10.1640 10.2096 10.2096 10.4182 10.4182 14.5796 14.5796 14.5850 14.5850 14.6016 14.6016 17.7196 17.7196 k = 0.3261 0.3261 0.3261 ( 5067 PWs) bands (ev): -45.6723 -45.6723 -22.3850 -22.3850 -21.7358 -21.7358 -21.7353 -21.7353 -13.6475 -13.6475 -5.6928 -5.6928 -5.3271 -5.3271 -5.3046 -5.3046 -0.6030 -0.6030 1.0161 1.0161 1.4044 1.4044 6.8177 6.8177 7.3065 7.3065 7.3152 7.3152 7.7565 7.7565 8.2580 8.2580 8.4616 8.4616 10.1891 10.1891 10.2310 10.2310 10.4426 10.4426 14.6228 14.6228 14.6281 14.6281 14.6441 14.6441 17.7830 17.7838 k = 0.3333 0.3333 0.3333 ( 5082 PWs) bands (ev): -45.6722 -45.6722 -22.3860 -22.3860 -21.7369 -21.7369 -21.7364 -21.7364 -13.6424 -13.6424 -5.6645 -5.6645 -5.3199 -5.3199 -5.2975 -5.2975 -0.6272 -0.6272 0.9895 0.9895 1.3572 1.3572 6.7927 6.7927 7.2741 7.2741 7.2820 7.2820 7.7524 7.7524 8.2597 8.2597 8.4674 8.4674 10.2157 10.2157 10.2543 10.2543 10.4666 10.4666 14.6648 14.6648 14.6699 14.6699 14.6854 14.6854 17.8427 17.8450 k = 0.3406 0.3406 0.3406 ( 5070 PWs) bands (ev): -45.6722 -45.6722 -22.3869 -22.3869 -21.7379 -21.7379 -21.7374 -21.7374 -13.6375 -13.6375 -5.6358 -5.6358 -5.3128 -5.3128 -5.2904 -5.2904 -0.6518 -0.6518 0.9631 0.9631 1.3090 1.3090 6.7650 6.7650 7.2427 7.2427 7.2497 7.2497 7.7556 7.7556 8.2628 8.2628 8.4739 8.4739 10.2437 10.2437 10.2792 10.2792 10.4901 10.4901 14.7055 14.7055 14.7104 14.7104 14.7252 14.7252 17.8982 17.9011 k = 0.3478 0.3478 0.3478 ( 5079 PWs) bands (ev): -45.6721 -45.6721 -22.3878 -22.3878 -21.7389 -21.7389 -21.7385 -21.7385 -13.6328 -13.6328 -5.6070 -5.6070 -5.3057 -5.3057 -5.2834 -5.2834 -0.6767 -0.6767 0.9369 0.9369 1.2605 1.2605 6.7348 6.7348 7.2122 7.2122 7.2185 7.2185 7.7651 7.7651 8.2676 8.2676 8.4807 8.4807 10.2731 10.2731 10.3056 10.3056 10.5130 10.5130 14.7450 14.7450 14.7496 14.7496 14.7638 14.7638 17.9486 17.9538 k = 0.3551 0.3551 0.3551 ( 5079 PWs) bands (ev): -45.6720 -45.6720 -22.3886 -22.3886 -21.7399 -21.7399 -21.7395 -21.7395 -13.6283 -13.6283 -5.5781 -5.5781 -5.2987 -5.2987 -5.2764 -5.2764 -0.7018 -0.7018 0.9110 0.9110 1.2117 1.2117 6.7027 6.7027 7.1827 7.1827 7.1883 7.1883 7.7800 7.7800 8.2739 8.2739 8.4879 8.4879 10.3036 10.3036 10.3333 10.3333 10.5353 10.5353 14.7832 14.7832 14.7874 14.7874 14.8009 14.8009 17.9931 17.9954 k = 0.3623 0.3623 0.3623 ( 5082 PWs) bands (ev): -45.6720 -45.6720 -22.3895 -22.3895 -21.7408 -21.7408 -21.7404 -21.7404 -13.6239 -13.6239 -5.5494 -5.5494 -5.2918 -5.2918 -5.2696 -5.2696 -0.7269 -0.7269 0.8857 0.8857 1.1632 1.1632 6.6692 6.6692 7.1542 7.1542 7.1592 7.1592 7.7993 7.7993 8.2819 8.2819 8.4952 8.4952 10.3349 10.3349 10.3621 10.3621 10.5569 10.5569 14.8199 14.8199 14.8237 14.8237 14.8366 14.8366 18.0291 18.0296 k = 0.3696 0.3696 0.3696 ( 5079 PWs) bands (ev): -45.6719 -45.6719 -22.3903 -22.3903 -21.7417 -21.7417 -21.7413 -21.7413 -13.6198 -13.6198 -5.5208 -5.5208 -5.2850 -5.2850 -5.2630 -5.2630 -0.7520 -0.7520 0.8610 0.8610 1.1152 1.1152 6.6348 6.6348 7.1269 7.1269 7.1313 7.1313 7.8218 7.8218 8.2916 8.2916 8.5027 8.5027 10.3670 10.3670 10.3919 10.3919 10.5778 10.5778 14.8551 14.8551 14.8585 14.8585 14.8708 14.8708 18.0548 18.0570 k = 0.3768 0.3768 0.3768 ( 5073 PWs) bands (ev): -45.6719 -45.6719 -22.3911 -22.3911 -21.7425 -21.7425 -21.7422 -21.7422 -13.6159 -13.6159 -5.4926 -5.4926 -5.2783 -5.2783 -5.2565 -5.2565 -0.7768 -0.7768 0.8369 0.8369 1.0680 1.0680 6.6002 6.6002 7.1008 7.1008 7.1047 7.1047 7.8464 7.8464 8.3031 8.3031 8.5101 8.5101 10.3995 10.3995 10.4223 10.4223 10.5980 10.5980 14.8888 14.8888 14.8917 14.8917 14.9036 14.9036 18.0684 18.0715 k = 0.3841 0.3841 0.3841 ( 5073 PWs) bands (ev): -45.6718 -45.6718 -22.3918 -22.3918 -21.7433 -21.7433 -21.7431 -21.7431 -13.6121 -13.6121 -5.4650 -5.4650 -5.2718 -5.2718 -5.2503 -5.2503 -0.8013 -0.8013 0.8136 0.8136 1.0219 1.0219 6.5657 6.5657 7.0759 7.0759 7.0793 7.0793 7.8722 7.8722 8.3165 8.3165 8.5174 8.5174 10.4322 10.4322 10.4532 10.4532 10.6172 10.6172 14.9209 14.9209 14.9233 14.9233 14.9348 14.9348 18.0684 18.0700 k = 0.3913 0.3913 0.3913 ( 5073 PWs) bands (ev): -45.6718 -45.6718 -22.3925 -22.3925 -21.7441 -21.7441 -21.7439 -21.7439 -13.6086 -13.6086 -5.4379 -5.4379 -5.2655 -5.2655 -5.2442 -5.2442 -0.8253 -0.8253 0.7913 0.7913 0.9772 0.9772 6.5317 6.5317 7.0523 7.0523 7.0553 7.0553 7.8981 7.8981 8.3318 8.3318 8.5246 8.5246 10.4649 10.4649 10.4844 10.4844 10.6357 10.6357 14.9513 14.9513 14.9532 14.9532 14.9645 14.9645 18.0553 18.0582 k = 0.3986 0.3986 0.3986 ( 5073 PWs) bands (ev): -45.6717 -45.6717 -22.3931 -22.3931 -21.7448 -21.7448 -21.7446 -21.7446 -13.6053 -13.6053 -5.4117 -5.4117 -5.2594 -5.2594 -5.2384 -5.2384 -0.8487 -0.8487 0.7699 0.7699 0.9342 0.9342 6.4988 6.4988 7.0301 7.0301 7.0326 7.0326 7.9235 7.9235 8.3491 8.3491 8.5315 8.5315 10.4972 10.4972 10.5154 10.5154 10.6531 10.6531 14.9800 14.9800 14.9814 14.9814 14.9926 14.9926 18.0311 18.0315 k = 0.4058 0.4058 0.4058 ( 5067 PWs) bands (ev): -45.6717 -45.6717 -22.3938 -22.3938 -21.7455 -21.7455 -21.7454 -21.7454 -13.6022 -13.6022 -5.3864 -5.3864 -5.2536 -5.2536 -5.2329 -5.2329 -0.8713 -0.8713 0.7496 0.7496 0.8931 0.8931 6.4670 6.4670 7.0091 7.0091 7.0113 7.0113 7.9475 7.9475 8.3681 8.3681 8.5381 8.5381 10.5290 10.5290 10.5460 10.5460 10.6697 10.6697 15.0069 15.0069 15.0078 15.0078 15.0191 15.0191 17.9986 17.9990 k = 0.4130 0.4130 0.4130 ( 5073 PWs) bands (ev): -45.6716 -45.6716 -22.3943 -22.3943 -21.7462 -21.7462 -21.7460 -21.7460 -13.5993 -13.5993 -5.3623 -5.3623 -5.2480 -5.2480 -5.2277 -5.2277 -0.8931 -0.8931 0.7304 0.7304 0.8542 0.8542 6.4368 6.4368 6.9896 6.9896 6.9914 6.9914 7.9697 7.9697 8.3888 8.3888 8.5443 8.5443 10.5599 10.5599 10.5760 10.5760 10.6852 10.6852 15.0321 15.0321 15.0326 15.0326 15.0438 15.0438 17.9611 17.9625 k = 0.4203 0.4203 0.4203 ( 5061 PWs) bands (ev): -45.6716 -45.6716 -22.3949 -22.3949 -21.7468 -21.7468 -21.7466 -21.7466 -13.5967 -13.5967 -5.3395 -5.3395 -5.2426 -5.2426 -5.2229 -5.2229 -0.9137 -0.9137 0.7125 0.7125 0.8176 0.8176 6.4084 6.4084 6.9715 6.9715 6.9730 6.9730 7.9898 7.9898 8.4108 8.4108 8.5502 8.5502 10.5897 10.5897 10.6050 10.6050 10.6996 10.6996 15.0554 15.0554 15.0555 15.0555 15.0668 15.0668 17.9206 17.9209 k = 0.4275 0.4275 0.4275 ( 5070 PWs) bands (ev): -45.6716 -45.6716 -22.3954 -22.3954 -21.7473 -21.7473 -21.7472 -21.7472 -13.5942 -13.5942 -5.3182 -5.3182 -5.2375 -5.2375 -5.2183 -5.2183 -0.9332 -0.9332 0.6959 0.6959 0.7835 0.7835 6.3819 6.3819 6.9549 6.9549 6.9561 6.9561 8.0076 8.0076 8.4335 8.4335 8.5556 8.5556 10.6180 10.6180 10.6328 10.6328 10.7130 10.7130 15.0766 15.0766 15.0768 15.0768 15.0880 15.0880 17.8794 17.8797 k = 0.4348 0.4348 0.4348 ( 5076 PWs) bands (ev): -45.6715 -45.6715 -22.3958 -22.3958 -21.7478 -21.7478 -21.7477 -21.7477 -13.5920 -13.5920 -5.2986 -5.2986 -5.2327 -5.2327 -5.2142 -5.2142 -0.9513 -0.9513 0.6806 0.6806 0.7522 0.7522 6.3575 6.3575 6.9398 6.9398 6.9408 6.9408 8.0232 8.0232 8.4565 8.4565 8.5606 8.5606 10.6445 10.6445 10.6590 10.6590 10.7252 10.7252 15.0959 15.0959 15.0963 15.0963 15.1074 15.1074 17.8390 17.8391 k = 0.4420 0.4420 0.4420 ( 5070 PWs) bands (ev): -45.6715 -45.6715 -22.3962 -22.3962 -21.7483 -21.7483 -21.7482 -21.7482 -13.5900 -13.5900 -5.2809 -5.2809 -5.2280 -5.2280 -5.2104 -5.2104 -0.9680 -0.9680 0.6668 0.6668 0.7238 0.7238 6.3353 6.3353 6.9262 6.9262 6.9270 6.9270 8.0365 8.0365 8.4790 8.4790 8.5651 8.5651 10.6691 10.6691 10.6834 10.6834 10.7363 10.7363 15.1134 15.1134 15.1138 15.1138 15.1248 15.1248 17.8006 17.8012 k = 0.4493 0.4493 0.4493 ( 5082 PWs) bands (ev): -45.6715 -45.6715 -22.3966 -22.3966 -21.7487 -21.7487 -21.7486 -21.7486 -13.5883 -13.5883 -5.2653 -5.2653 -5.2234 -5.2234 -5.2070 -5.2070 -0.9830 -0.9830 0.6545 0.6545 0.6984 0.6984 6.3155 6.3155 6.9141 6.9141 6.9147 6.9147 8.0478 8.0478 8.5006 8.5006 8.5691 8.5691 10.6914 10.6914 10.7056 10.7056 10.7463 10.7463 15.1289 15.1289 15.1293 15.1293 15.1403 15.1403 17.7648 17.7651 k = 0.4565 0.4565 0.4565 ( 5079 PWs) bands (ev): -45.6714 -45.6714 -22.3969 -22.3969 -21.7490 -21.7490 -21.7490 -21.7490 -13.5868 -13.5868 -5.2522 -5.2522 -5.2186 -5.2186 -5.2040 -5.2040 -0.9963 -0.9963 0.6437 0.6437 0.6762 0.6762 6.2982 6.2982 6.9036 6.9036 6.9041 6.9041 8.0573 8.0573 8.5206 8.5206 8.5726 8.5726 10.7111 10.7111 10.7254 10.7254 10.7552 10.7552 15.1424 15.1424 15.1428 15.1428 15.1538 15.1538 17.7325 17.7361 k = 0.4638 0.4638 0.4638 ( 5085 PWs) bands (ev): -45.6714 -45.6714 -22.3972 -22.3972 -21.7493 -21.7493 -21.7493 -21.7493 -13.5855 -13.5855 -5.2419 -5.2419 -5.2136 -5.2136 -5.2015 -5.2015 -1.0078 -1.0078 0.6345 0.6345 0.6572 0.6572 6.2834 6.2834 6.8947 6.8947 6.8950 6.8950 8.0649 8.0649 8.5385 8.5385 8.5756 8.5756 10.7280 10.7280 10.7427 10.7427 10.7629 10.7629 15.1540 15.1540 15.1543 15.1543 15.1653 15.1653 17.7043 17.7044 k = 0.4710 0.4710 0.4710 ( 5073 PWs) bands (ev): -45.6714 -45.6714 -22.3974 -22.3974 -21.7495 -21.7495 -21.7495 -21.7495 -13.5844 -13.5844 -5.2345 -5.2345 -5.2083 -5.2083 -5.1994 -5.1994 -1.0174 -1.0174 0.6270 0.6270 0.6415 0.6415 6.2712 6.2712 6.8874 6.8874 6.8876 6.8876 8.0710 8.0710 8.5538 8.5538 8.5781 8.5781 10.7417 10.7417 10.7571 10.7571 10.7696 10.7696 15.1635 15.1635 15.1637 15.1637 15.1748 15.1748 17.6806 17.6810 k = 0.4783 0.4783 0.4783 ( 5055 PWs) bands (ev): -45.6714 -45.6714 -22.3975 -22.3975 -21.7497 -21.7497 -21.7497 -21.7497 -13.5836 -13.5836 -5.2295 -5.2295 -5.2033 -5.2033 -5.1978 -5.1978 -1.0249 -1.0249 0.6211 0.6211 0.6293 0.6293 6.2616 6.2616 6.8817 6.8817 6.8818 6.8818 8.0756 8.0756 8.5661 8.5661 8.5800 8.5800 10.7523 10.7523 10.7685 10.7685 10.7752 10.7752 15.1709 15.1709 15.1710 15.1710 15.1821 15.1821 17.6619 17.6632 k = 0.4855 0.4855 0.4855 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3977 -22.3977 -21.7499 -21.7499 -21.7499 -21.7499 -13.5830 -13.5830 -5.2265 -5.2265 -5.1992 -5.1992 -5.1966 -5.1966 -1.0303 -1.0303 0.6168 0.6168 0.6205 0.6205 6.2548 6.2548 6.8777 6.8777 6.8777 6.8777 8.0789 8.0789 8.5751 8.5751 8.5814 8.5814 10.7595 10.7595 10.7767 10.7767 10.7795 10.7795 15.1762 15.1762 15.1763 15.1763 15.1874 15.1874 17.6483 17.6486 k = 0.4928 0.4928 0.4928 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3977 -22.3977 -21.7499 -21.7499 -21.7499 -21.7499 -13.5826 -13.5826 -5.2248 -5.2248 -5.1966 -5.1966 -5.1959 -5.1959 -1.0335 -1.0335 0.6143 0.6143 0.6152 0.6152 6.2507 6.2507 6.8752 6.8752 6.8752 6.8752 8.0808 8.0808 8.5806 8.5806 8.5822 8.5822 10.7637 10.7637 10.7817 10.7817 10.7824 10.7824 15.1794 15.1794 15.1794 15.1794 15.1906 15.1906 17.6403 17.6405 k = 0.5000 0.5000 0.5000 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3978 -22.3978 -21.7500 -21.7500 -21.7500 -21.7500 -13.5825 -13.5825 -5.2242 -5.2242 -5.1957 -5.1957 -5.1957 -5.1957 -1.0346 -1.0346 0.6134 0.6134 0.6134 0.6134 6.2493 6.2493 6.8744 6.8744 6.8744 6.8744 8.0814 8.0814 8.5825 8.5825 8.5825 8.5825 10.7650 10.7650 10.7834 10.7834 10.7834 10.7834 15.1805 15.1805 15.1805 15.1805 15.1917 15.1917 17.6373 17.6373 k = 0.5000 0.5000 0.5000 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3978 -22.3978 -21.7500 -21.7500 -21.7500 -21.7500 -13.5825 -13.5825 -5.2242 -5.2242 -5.1957 -5.1957 -5.1957 -5.1957 -1.0346 -1.0346 0.6134 0.6134 0.6134 0.6134 6.2493 6.2493 6.8744 6.8744 6.8744 6.8744 8.0814 8.0814 8.5825 8.5825 8.5825 8.5825 10.7650 10.7650 10.7834 10.7834 10.7834 10.7834 15.1805 15.1805 15.1805 15.1805 15.1917 15.1917 17.6373 17.6373 k = 0.4911 0.5000 0.4911 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3977 -22.3977 -21.7500 -21.7500 -21.7499 -21.7499 -13.5826 -13.5826 -5.2248 -5.2248 -5.1966 -5.1966 -5.1959 -5.1959 -1.0335 -1.0335 0.6143 0.6143 0.6151 0.6151 6.2507 6.2507 6.8748 6.8748 6.8757 6.8757 8.0808 8.0808 8.5806 8.5806 8.5822 8.5822 10.7637 10.7637 10.7816 10.7816 10.7825 10.7825 15.1793 15.1793 15.1796 15.1796 15.1906 15.1906 17.6397 17.6400 k = 0.4821 0.5000 0.4821 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3977 -22.3977 -21.7499 -21.7499 -21.7498 -21.7498 -13.5830 -13.5830 -5.2265 -5.2265 -5.1992 -5.1992 -5.1967 -5.1967 -1.0302 -1.0302 0.6171 0.6171 0.6203 0.6203 6.2549 6.2549 6.8760 6.8760 6.8794 6.8794 8.0788 8.0788 8.5751 8.5751 8.5813 8.5813 10.7594 10.7594 10.7764 10.7764 10.7799 10.7799 15.1755 15.1755 15.1768 15.1768 15.1875 15.1875 17.6469 17.6470 k = 0.4732 0.5000 0.4732 ( 5050 PWs) bands (ev): -45.6714 -45.6714 -22.3975 -22.3975 -21.7499 -21.7499 -21.7496 -21.7496 -13.5836 -13.5836 -5.2295 -5.2295 -5.2033 -5.2033 -5.1980 -5.1980 -1.0247 -1.0247 0.6216 0.6216 0.6290 0.6290 6.2617 6.2617 6.8781 6.8781 6.8857 6.8857 8.0756 8.0756 8.5660 8.5660 8.5799 8.5799 10.7516 10.7516 10.7678 10.7678 10.7761 10.7761 15.1691 15.1691 15.1723 15.1723 15.1824 15.1824 17.6586 17.6587 k = 0.4643 0.5000 0.4643 ( 5068 PWs) bands (ev): -45.6714 -45.6714 -22.3974 -22.3974 -21.7498 -21.7498 -21.7493 -21.7493 -13.5844 -13.5844 -5.2345 -5.2345 -5.2083 -5.2083 -5.1998 -5.1998 -1.0171 -1.0171 0.6280 0.6280 0.6410 0.6410 6.2712 6.2712 6.8811 6.8811 6.8945 6.8945 8.0708 8.0708 8.5535 8.5535 8.5779 8.5779 10.7400 10.7400 10.7563 10.7563 10.7713 10.7713 15.1600 15.1600 15.1659 15.1659 15.1756 15.1756 17.6747 17.6747 k = 0.4554 0.5000 0.4554 ( 5086 PWs) bands (ev): -45.6714 -45.6714 -22.3972 -22.3972 -21.7497 -21.7497 -21.7489 -21.7489 -13.5855 -13.5855 -5.2418 -5.2418 -5.2137 -5.2137 -5.2021 -5.2021 -1.0075 -1.0075 0.6362 0.6362 0.6563 0.6563 6.2831 6.2831 6.8851 6.8851 6.9058 6.9058 8.0646 8.0646 8.5379 8.5379 8.5754 8.5754 10.7244 10.7244 10.7423 10.7423 10.7657 10.7657 15.1481 15.1481 15.1578 15.1578 15.1671 15.1671 17.6947 17.6948 k = 0.4464 0.5000 0.4464 ( 5084 PWs) bands (ev): -45.6714 -45.6714 -22.3969 -22.3969 -21.7496 -21.7496 -21.7484 -21.7484 -13.5868 -13.5868 -5.2519 -5.2519 -5.2189 -5.2189 -5.2047 -5.2047 -0.9958 -0.9958 0.6461 0.6461 0.6749 0.6749 6.2973 6.2973 6.8903 6.8903 6.9195 6.9195 8.0566 8.0566 8.5196 8.5196 8.5725 8.5725 10.7048 10.7048 10.7261 10.7261 10.7592 10.7592 15.1335 15.1335 15.1480 15.1480 15.1571 15.1571 17.7182 17.7182 k = 0.4375 0.5000 0.4375 ( 5084 PWs) bands (ev): -45.6715 -45.6715 -22.3966 -22.3966 -21.7494 -21.7494 -21.7478 -21.7478 -13.5883 -13.5883 -5.2649 -5.2649 -5.2239 -5.2239 -5.2078 -5.2078 -0.9822 -0.9822 0.6578 0.6578 0.6967 0.6967 6.3135 6.3135 6.8968 6.8968 6.9356 6.9356 8.0466 8.0466 8.4990 8.4990 8.5691 8.5691 10.6815 10.6815 10.7079 10.7079 10.7517 10.7517 15.1161 15.1161 15.1366 15.1366 15.1456 15.1456 17.7444 17.7445 k = 0.4286 0.5000 0.4286 ( 5084 PWs) bands (ev): -45.6715 -45.6715 -22.3962 -22.3962 -21.7492 -21.7492 -21.7472 -21.7472 -13.5901 -13.5901 -5.2804 -5.2804 -5.2287 -5.2287 -5.2112 -5.2112 -0.9669 -0.9669 0.6712 0.6712 0.7214 0.7214 6.3316 6.3316 6.9048 6.9048 6.9540 6.9540 8.0345 8.0345 8.4767 8.4767 8.5653 8.5653 10.6547 10.6547 10.6881 10.6881 10.7431 10.7431 15.0961 15.0961 15.1236 15.1236 15.1327 15.1327 17.7727 17.7728 k = 0.4196 0.5000 0.4196 ( 5078 PWs) bands (ev): -45.6715 -45.6715 -22.3958 -22.3958 -21.7491 -21.7491 -21.7465 -21.7465 -13.5921 -13.5921 -5.2983 -5.2983 -5.2336 -5.2336 -5.2150 -5.2150 -0.9499 -0.9499 0.6862 0.6862 0.7491 0.7491 6.3511 6.3511 6.9146 6.9146 6.9748 6.9748 8.0198 8.0198 8.4534 8.4534 8.5613 8.5613 10.6248 10.6248 10.6667 10.6667 10.7334 10.7334 15.0736 15.0736 15.1092 15.1092 15.1184 15.1184 17.8022 17.8023 k = 0.4107 0.5000 0.4107 ( 5070 PWs) bands (ev): -45.6716 -45.6716 -22.3954 -22.3954 -21.7488 -21.7488 -21.7457 -21.7457 -13.5942 -13.5942 -5.3182 -5.3182 -5.2385 -5.2385 -5.2190 -5.2190 -0.9313 -0.9313 0.7029 0.7029 0.7796 0.7796 6.3716 6.3716 6.9263 6.9263 6.9978 6.9978 8.0022 8.0022 8.4297 8.4297 8.5570 8.5570 10.5921 10.5921 10.6442 10.6442 10.7225 10.7225 15.0487 15.0487 15.0933 15.0933 15.1027 15.1027 17.8317 17.8317 k = 0.4018 0.5000 0.4018 ( 5074 PWs) bands (ev): -45.6716 -45.6716 -22.3949 -22.3949 -21.7486 -21.7486 -21.7448 -21.7448 -13.5966 -13.5966 -5.3401 -5.3401 -5.2435 -5.2435 -5.2233 -5.2233 -0.9113 -0.9113 0.7212 0.7212 0.8126 0.8126 6.3928 6.3928 6.9404 6.9404 7.0230 7.0230 7.9815 7.9815 8.4065 8.4065 8.5525 8.5525 10.5567 10.5567 10.6206 10.6206 10.7103 10.7103 15.0213 15.0213 15.0762 15.0762 15.0858 15.0858 17.8595 17.8595 k = 0.3929 0.5000 0.3929 ( 5078 PWs) bands (ev): -45.6716 -45.6716 -22.3944 -22.3944 -21.7484 -21.7484 -21.7438 -21.7438 -13.5992 -13.5992 -5.3637 -5.3637 -5.2485 -5.2485 -5.2279 -5.2279 -0.8900 -0.8900 0.7410 0.7410 0.8480 0.8480 6.4141 6.4141 6.9572 6.9572 7.0503 7.0503 7.9572 7.9572 8.3844 8.3844 8.5480 8.5480 10.5191 10.5191 10.5962 10.5962 10.6968 10.6968 14.9916 14.9916 15.0579 15.0579 15.0678 15.0678 17.8835 17.8835 k = 0.3839 0.5000 0.3839 ( 5082 PWs) bands (ev): -45.6717 -45.6717 -22.3938 -22.3938 -21.7481 -21.7481 -21.7428 -21.7428 -13.6020 -13.6020 -5.3889 -5.3889 -5.2536 -5.2536 -5.2327 -5.2327 -0.8676 -0.8676 0.7622 0.7622 0.8856 0.8856 6.4352 6.4352 6.9769 6.9769 7.0795 7.0795 7.9295 7.9295 8.3641 8.3641 8.5436 8.5436 10.4795 10.4795 10.5712 10.5712 10.6820 10.6820 14.9597 14.9597 15.0384 15.0384 15.0487 15.0487 17.9007 17.9008 k = 0.3750 0.5000 0.3750 ( 5086 PWs) bands (ev): -45.6717 -45.6717 -22.3932 -22.3932 -21.7478 -21.7478 -21.7417 -21.7417 -13.6050 -13.6050 -5.4155 -5.4155 -5.2586 -5.2586 -5.2377 -5.2377 -0.8441 -0.8441 0.7849 0.7849 0.9252 0.9252 6.4556 6.4556 6.9998 6.9998 7.1108 7.1108 7.8982 7.8982 8.3461 8.3461 8.5392 8.5392 10.4382 10.4382 10.5458 10.5458 10.6657 10.6657 14.9255 14.9255 15.0179 15.0179 15.0287 15.0287 17.9079 17.9079 k = 0.3661 0.5000 0.3661 ( 5082 PWs) bands (ev): -45.6718 -45.6718 -22.3926 -22.3926 -21.7475 -21.7475 -21.7406 -21.7406 -13.6082 -13.6082 -5.4435 -5.4435 -5.2635 -5.2635 -5.2429 -5.2429 -0.8198 -0.8198 0.8088 0.8088 0.9664 0.9664 6.4748 6.4748 7.0261 7.0261 7.1438 7.1438 7.8637 7.8637 8.3307 8.3307 8.5352 8.5352 10.3954 10.3954 10.5201 10.5201 10.6481 10.6481 14.8892 14.8892 14.9964 14.9964 15.0079 15.0079 17.9019 17.9019 k = 0.3571 0.5000 0.3571 ( 5090 PWs) bands (ev): -45.6718 -45.6718 -22.3919 -22.3919 -21.7472 -21.7472 -21.7393 -21.7393 -13.6115 -13.6115 -5.4727 -5.4727 -5.2683 -5.2683 -5.2482 -5.2482 -0.7948 -0.7948 0.8341 0.8341 1.0092 1.0092 6.4927 6.4927 7.0560 7.0560 7.1785 7.1785 7.8265 7.8265 8.3180 8.3180 8.5316 8.5316 10.3516 10.3516 10.4942 10.4942 10.6289 10.6289 14.8507 14.8507 14.9742 14.9742 14.9865 14.9865 17.8809 17.8809 k = 0.3482 0.5000 0.3482 ( 5082 PWs) bands (ev): -45.6719 -45.6719 -22.3912 -22.3912 -21.7468 -21.7468 -21.7381 -21.7381 -13.6150 -13.6150 -5.5030 -5.5030 -5.2730 -5.2730 -5.2537 -5.2537 -0.7691 -0.7691 0.8605 0.8605 1.0531 1.0531 6.5089 6.5089 7.0892 7.0892 7.2147 7.2147 7.7873 7.7873 8.3081 8.3081 8.5287 8.5287 10.3069 10.3069 10.4682 10.4682 10.6082 10.6082 14.8102 14.8102 14.9512 14.9512 14.9645 14.9645 17.8451 17.8452 k = 0.3393 0.5000 0.3393 ( 5080 PWs) bands (ev): -45.6719 -45.6719 -22.3905 -22.3905 -21.7465 -21.7465 -21.7367 -21.7367 -13.6187 -13.6187 -5.5342 -5.5342 -5.2774 -5.2774 -5.2591 -5.2591 -0.7430 -0.7430 0.8881 0.8881 1.0978 1.0978 6.5235 6.5235 7.1258 7.1258 7.2524 7.2524 7.7467 7.7467 8.3006 8.3006 8.5265 8.5265 10.2617 10.2617 10.4422 10.4422 10.5859 10.5859 14.7676 14.7676 14.9276 14.9276 14.9421 14.9421 17.7965 17.7965 k = 0.3304 0.5000 0.3304 ( 5068 PWs) bands (ev): -45.6720 -45.6720 -22.3897 -22.3897 -21.7461 -21.7461 -21.7354 -21.7354 -13.6225 -13.6225 -5.5662 -5.5662 -5.2816 -5.2816 -5.2645 -5.2645 -0.7165 -0.7165 0.9166 0.9166 1.1432 1.1432 6.5363 6.5363 7.1653 7.1653 7.2914 7.2914 7.7056 7.7056 8.2956 8.2956 8.5255 8.5255 10.2163 10.2163 10.4162 10.4162 10.5620 10.5620 14.7231 14.7231 14.9036 14.9036 14.9194 14.9194 17.7373 17.7373 k = 0.3214 0.5000 0.3214 ( 5080 PWs) bands (ev): -45.6720 -45.6720 -22.3890 -22.3890 -21.7458 -21.7458 -21.7340 -21.7340 -13.6264 -13.6264 -5.5989 -5.5989 -5.2858 -5.2858 -5.2696 -5.2696 -0.6897 -0.6897 0.9461 0.9461 1.1888 1.1888 6.5476 6.5476 7.2073 7.2073 7.3314 7.3314 7.6648 7.6648 8.2929 8.2929 8.5257 8.5257 10.1711 10.1711 10.3901 10.3901 10.5364 10.5364 14.6766 14.6766 14.8793 14.8793 14.8964 14.8964 17.6696 17.6696 k = 0.3125 0.5000 0.3125 ( 5076 PWs) bands (ev): -45.6721 -45.6721 -22.3882 -22.3882 -21.7454 -21.7454 -21.7325 -21.7325 -13.6305 -13.6305 -5.6321 -5.6321 -5.2901 -5.2901 -5.2742 -5.2742 -0.6629 -0.6629 0.9764 0.9764 1.2343 1.2343 6.5573 6.5573 7.2513 7.2513 7.3724 7.3724 7.6251 7.6251 8.2921 8.2921 8.5278 8.5278 10.1263 10.1263 10.3641 10.3641 10.5091 10.5091 14.6283 14.6283 14.8548 14.8548 14.8734 14.8734 17.5953 17.5953 k = 0.3036 0.5000 0.3036 ( 5084 PWs) bands (ev): -45.6721 -45.6721 -22.3874 -22.3874 -21.7450 -21.7450 -21.7310 -21.7310 -13.6346 -13.6346 -5.6659 -5.6659 -5.2947 -5.2947 -5.2780 -5.2780 -0.6361 -0.6361 1.0075 1.0075 1.2794 1.2794 6.5659 6.5659 7.2966 7.2966 7.4140 7.4140 7.5874 7.5874 8.2932 8.2932 8.5319 8.5319 10.0822 10.0822 10.3380 10.3380 10.4800 10.4800 14.5780 14.5780 14.8303 14.8303 14.8504 14.8504 17.5156 17.5156 k = 0.2946 0.5000 0.2946 ( 5096 PWs) bands (ev): -45.6722 -45.6722 -22.3865 -22.3865 -21.7446 -21.7446 -21.7295 -21.7295 -13.6389 -13.6389 -5.6999 -5.6999 -5.2999 -5.2999 -5.2808 -5.2808 -0.6094 -0.6094 1.0392 1.0392 1.3239 1.3239 6.5733 6.5733 7.3424 7.3424 7.4561 7.4561 7.5524 7.5524 8.2957 8.2957 8.5388 8.5388 10.0392 10.0392 10.3118 10.3118 10.4492 10.4492 14.5260 14.5260 14.8059 14.8059 14.8274 14.8274 17.4316 17.4316 k = 0.2857 0.5000 0.2857 ( 5096 PWs) bands (ev): -45.6723 -45.6723 -22.3857 -22.3857 -21.7441 -21.7441 -21.7279 -21.7279 -13.6432 -13.6432 -5.7341 -5.7341 -5.3055 -5.3055 -5.2826 -5.2826 -0.5829 -0.5829 1.0715 1.0715 1.3673 1.3673 6.5798 6.5798 7.3874 7.3874 7.4984 7.4984 7.5216 7.5216 8.2996 8.2996 8.5488 8.5488 9.9976 9.9976 10.2855 10.2855 10.4167 10.4167 14.4723 14.4723 14.7817 14.7817 14.8047 14.8047 17.3440 17.3440 k = 0.2768 0.5000 0.2768 ( 5096 PWs) bands (ev): -45.6723 -45.6723 -22.3849 -22.3849 -21.7437 -21.7437 -21.7263 -21.7263 -13.6476 -13.6476 -5.7685 -5.7685 -5.3114 -5.3114 -5.2833 -5.2833 -0.5567 -0.5567 1.1041 1.1041 1.4094 1.4094 6.5856 6.5856 7.4278 7.4278 7.4985 7.4985 7.5408 7.5408 8.3043 8.3043 8.5628 8.5628 9.9578 9.9578 10.2590 10.2590 10.3824 10.3824 14.4170 14.4170 14.7579 14.7579 14.7822 14.7822 17.2535 17.2535 k = 0.2679 0.5000 0.2679 ( 5104 PWs) bands (ev): -45.6724 -45.6724 -22.3840 -22.3840 -21.7433 -21.7433 -21.7248 -21.7248 -13.6520 -13.6520 -5.8028 -5.8028 -5.3177 -5.3177 -5.2832 -5.2832 -0.5309 -0.5309 1.1371 1.1371 1.4498 1.4498 6.5908 6.5908 7.4453 7.4453 7.5016 7.5016 7.5828 7.5828 8.3097 8.3097 8.5812 8.5812 9.9201 9.9201 10.2323 10.2323 10.3463 10.3463 14.3600 14.3600 14.7347 14.7347 14.7601 14.7601 17.1607 17.1607 k = 0.2589 0.5000 0.2589 ( 5104 PWs) bands (ev): -45.6725 -45.6725 -22.3832 -22.3832 -21.7429 -21.7429 -21.7231 -21.7231 -13.6565 -13.6565 -5.8370 -5.8370 -5.3240 -5.3240 -5.2822 -5.2822 -0.5057 -0.5057 1.1704 1.1704 1.4884 1.4884 6.5956 6.5956 7.4349 7.4349 7.5356 7.5356 7.6241 7.6241 8.3155 8.3155 8.6046 8.6046 9.8849 9.8849 10.2052 10.2052 10.3085 10.3085 14.3016 14.3016 14.7121 14.7121 14.7385 14.7385 17.0659 17.0659 k = 0.2500 0.5000 0.2500 ( 5104 PWs) bands (ev): -45.6725 -45.6725 -22.3823 -22.3823 -21.7424 -21.7424 -21.7215 -21.7215 -13.6610 -13.6610 -5.8710 -5.8710 -5.3305 -5.3305 -5.2804 -5.2804 -0.4811 -0.4811 1.2037 1.2037 1.5249 1.5249 6.6001 6.6001 7.4224 7.4224 7.5748 7.5748 7.6646 7.6646 8.3214 8.3214 8.6335 8.6335 9.8524 9.8524 10.1777 10.1777 10.2690 10.2690 14.2417 14.2417 14.6902 14.6902 14.7174 14.7174 16.9695 16.9695 k = 0.2411 0.5000 0.2411 ( 5104 PWs) bands (ev): -45.6726 -45.6726 -22.3815 -22.3815 -21.7420 -21.7420 -21.7199 -21.7199 -13.6656 -13.6656 -5.9047 -5.9047 -5.3370 -5.3370 -5.2778 -5.2778 -0.4571 -0.4571 1.2370 1.2370 1.5590 1.5590 6.6045 6.6045 7.4138 7.4138 7.6130 7.6130 7.7038 7.7038 8.3273 8.3273 8.6680 8.6680 9.8231 9.8231 10.1496 10.1496 10.2279 10.2279 14.1806 14.1806 14.6691 14.6691 14.6970 14.6970 16.8720 16.8720 k = 0.2321 0.5000 0.2321 ( 5104 PWs) bands (ev): -45.6726 -45.6726 -22.3806 -22.3806 -21.7415 -21.7415 -21.7183 -21.7183 -13.6701 -13.6701 -5.9380 -5.9380 -5.3435 -5.3435 -5.2746 -5.2746 -0.4339 -0.4339 1.2701 1.2701 1.5907 1.5907 6.6088 6.6088 7.4105 7.4105 7.6490 7.6490 7.7413 7.7413 8.3333 8.3333 8.7083 8.7083 9.7972 9.7972 10.1209 10.1209 10.1853 10.1853 14.1182 14.1182 14.6490 14.6490 14.6773 14.6773 16.7736 16.7736 k = 0.2232 0.5000 0.2232 ( 5104 PWs) bands (ev): -45.6727 -45.6727 -22.3798 -22.3798 -21.7411 -21.7411 -21.7167 -21.7167 -13.6746 -13.6746 -5.9707 -5.9707 -5.3500 -5.3500 -5.2707 -5.2707 -0.4116 -0.4116 1.3030 1.3030 1.6198 1.6198 6.6131 6.6131 7.4128 7.4128 7.6823 7.6823 7.7770 7.7770 8.3393 8.3393 8.7541 8.7541 9.7750 9.7750 10.0913 10.0913 10.1414 10.1414 14.0549 14.0549 14.6299 14.6299 14.6583 14.6583 16.6747 16.6747 k = 0.2143 0.5000 0.2143 ( 5100 PWs) bands (ev): -45.6728 -45.6728 -22.3789 -22.3789 -21.7407 -21.7407 -21.7151 -21.7151 -13.6791 -13.6791 -6.0029 -6.0029 -5.3564 -5.3564 -5.2661 -5.2661 -0.3902 -0.3902 1.3356 1.3356 1.6462 1.6462 6.6175 6.6175 7.4211 7.4211 7.7129 7.7129 7.8104 7.8104 8.3456 8.3456 8.8052 8.8052 9.7569 9.7569 10.0603 10.0603 10.0966 10.0966 13.9905 13.9905 14.6118 14.6118 14.6403 14.6403 16.5755 16.5756 k = 0.2054 0.5000 0.2054 ( 5108 PWs) bands (ev): -45.6728 -45.6728 -22.3781 -22.3781 -21.7402 -21.7402 -21.7135 -21.7135 -13.6836 -13.6836 -6.0344 -6.0344 -5.3627 -5.3627 -5.2609 -5.2609 -0.3697 -0.3697 1.3675 1.3675 1.6700 1.6700 6.6220 6.6220 7.4355 7.4355 7.7408 7.7408 7.8413 7.8413 8.3522 8.3522 8.8609 8.8609 9.7431 9.7431 10.0266 10.0266 10.0523 10.0523 13.9255 13.9255 14.5949 14.5949 14.6231 14.6231 16.4765 16.4765 k = 0.1964 0.5000 0.1964 ( 5108 PWs) bands (ev): -45.6729 -45.6729 -22.3773 -22.3773 -21.7398 -21.7398 -21.7120 -21.7120 -13.6879 -13.6879 -6.0651 -6.0651 -5.3689 -5.3689 -5.2552 -5.2552 -0.3503 -0.3503 1.3989 1.3989 1.6911 1.6911 6.6267 6.6267 7.4561 7.4561 7.7660 7.7660 7.8695 7.8695 8.3594 8.3594 8.9208 8.9208 9.7338 9.7338 9.9873 9.9873 10.0114 10.0114 13.8598 13.8598 14.5790 14.5790 14.6069 14.6069 16.3778 16.3778 k = 0.1875 0.5000 0.1875 ( 5104 PWs) bands (ev): -45.6730 -45.6730 -22.3765 -22.3765 -21.7394 -21.7394 -21.7105 -21.7105 -13.6922 -13.6922 -6.0950 -6.0950 -5.3750 -5.3750 -5.2490 -5.2490 -0.3320 -0.3320 1.4294 1.4294 1.7098 1.7098 6.6316 6.6316 7.4826 7.4826 7.7889 7.7889 7.8947 7.8947 8.3672 8.3672 8.9842 8.9842 9.7289 9.7289 9.9414 9.9414 9.9748 9.9748 13.7937 13.7937 14.5643 14.5643 14.5918 14.5918 16.2798 16.2798 k = 0.1786 0.5000 0.1786 ( 5116 PWs) bands (ev): -45.6730 -45.6730 -22.3757 -22.3757 -21.7390 -21.7390 -21.7090 -21.7090 -13.6965 -13.6965 -6.1239 -6.1239 -5.3809 -5.3809 -5.2423 -5.2423 -0.3148 -0.3148 1.4590 1.4590 1.7260 1.7260 6.6367 6.6367 7.5151 7.5151 7.8095 7.8095 7.9167 7.9167 8.3759 8.3759 9.0505 9.0505 9.7287 9.7287 9.8920 9.8920 9.9396 9.9396 13.7273 13.7273 14.5507 14.5507 14.5777 14.5777 16.1829 16.1829 k = 0.1696 0.5000 0.1696 ( 5108 PWs) bands (ev): -45.6731 -45.6731 -22.3750 -22.3750 -21.7386 -21.7386 -21.7075 -21.7075 -13.7006 -13.7006 -6.1519 -6.1519 -5.3866 -5.3866 -5.2353 -5.2353 -0.2988 -0.2988 1.4875 1.4875 1.7401 1.7401 6.6420 6.6420 7.5534 7.5534 7.8282 7.8282 7.9357 7.9357 8.3855 8.3855 9.1191 9.1191 9.7329 9.7329 9.8408 9.8408 9.9040 9.9040 13.6610 13.6610 14.5383 14.5383 14.5647 14.5647 16.0872 16.0872 k = 0.1607 0.5000 0.1607 ( 5108 PWs) bands (ev): -45.6731 -45.6731 -22.3743 -22.3743 -21.7382 -21.7382 -21.7061 -21.7061 -13.7046 -13.7046 -6.1789 -6.1789 -5.3922 -5.3922 -5.2280 -5.2280 -0.2839 -0.2839 1.5147 1.5147 1.7523 1.7523 6.6475 6.6475 7.5970 7.5970 7.8450 7.8450 7.9515 7.9515 8.3962 8.3962 9.1893 9.1893 9.7413 9.7413 9.7884 9.7884 9.8676 9.8676 13.5948 13.5948 14.5269 14.5269 14.5528 14.5528 15.9931 15.9931 k = 0.1518 0.5000 0.1518 ( 5124 PWs) bands (ev): -45.6732 -45.6732 -22.3736 -22.3736 -21.7378 -21.7378 -21.7048 -21.7048 -13.7084 -13.7084 -6.2047 -6.2047 -5.3975 -5.3975 -5.2205 -5.2205 -0.2703 -0.2703 1.5404 1.5404 1.7628 1.7628 6.6532 6.6532 7.6458 7.6458 7.8603 7.8603 7.9643 7.9643 8.4082 8.4082 9.2605 9.2605 9.7351 9.7351 9.7538 9.7538 9.8300 9.8300 13.5290 13.5290 14.5166 14.5166 14.5421 14.5421 15.9011 15.9011 k = 0.1429 0.5000 0.1429 ( 5110 PWs) bands (ev): -45.6732 -45.6732 -22.3729 -22.3729 -21.7375 -21.7375 -21.7035 -21.7035 -13.7121 -13.7121 -6.2294 -6.2294 -5.4026 -5.4026 -5.2127 -5.2127 -0.2578 -0.2578 1.5644 1.5644 1.7720 1.7720 6.6591 6.6591 7.6994 7.6994 7.8743 7.8743 7.9742 7.9742 8.4215 8.4215 9.3321 9.3321 9.6814 9.6814 9.7684 9.7684 9.7924 9.7924 13.4640 13.4640 14.5074 14.5074 14.5324 14.5324 15.8113 15.8113 k = 0.1339 0.5000 0.1339 ( 5108 PWs) bands (ev): -45.6733 -45.6733 -22.3723 -22.3723 -21.7371 -21.7371 -21.7022 -21.7022 -13.7157 -13.7157 -6.2528 -6.2528 -5.4075 -5.4075 -5.2049 -5.2049 -0.2465 -0.2465 1.5866 1.5866 1.7803 1.7803 6.6650 6.6650 7.7573 7.7573 7.8870 7.8870 7.9815 7.9815 8.4363 8.4363 9.4034 9.4034 9.6273 9.6273 9.7480 9.7480 9.7914 9.7914 13.4000 13.4000 14.4992 14.4992 14.5239 14.5239 15.7242 15.7242 k = 0.1250 0.5000 0.1250 ( 5108 PWs) bands (ev): -45.6733 -45.6733 -22.3716 -22.3716 -21.7368 -21.7368 -21.7010 -21.7010 -13.7191 -13.7191 -6.2750 -6.2750 -5.4121 -5.4121 -5.1971 -5.1971 -0.2364 -0.2364 1.6066 1.6066 1.7879 1.7879 6.6710 6.6710 7.8189 7.8189 7.8989 7.8989 7.9865 7.9865 8.4525 8.4525 9.4736 9.4736 9.5732 9.5732 9.7063 9.7063 9.8129 9.8129 13.3372 13.3372 14.4919 14.4919 14.5164 14.5164 15.6401 15.6401 k = 0.1161 0.5000 0.1161 ( 5096 PWs) bands (ev): -45.6734 -45.6734 -22.3711 -22.3711 -21.7365 -21.7365 -21.6999 -21.6999 -13.7223 -13.7223 -6.2958 -6.2958 -5.4165 -5.4165 -5.1894 -5.1894 -0.2274 -0.2274 1.6244 1.6244 1.7953 1.7953 6.6770 6.6770 7.8816 7.8816 7.9121 7.9121 7.9895 7.9895 8.4704 8.4704 9.5150 9.5150 9.5464 9.5464 9.6625 9.6625 9.8372 9.8372 13.2761 13.2761 14.4856 14.4856 14.5099 14.5099 15.5594 15.5594 k = 0.1071 0.5000 0.1071 ( 5100 PWs) bands (ev): -45.6734 -45.6734 -22.3705 -22.3705 -21.7362 -21.7362 -21.6988 -21.6988 -13.7253 -13.7253 -6.3153 -6.3153 -5.4205 -5.4205 -5.1819 -5.1819 -0.2195 -0.2195 1.6396 1.6396 1.8027 1.8027 6.6829 6.6829 7.9142 7.9142 7.9575 7.9575 7.9908 7.9908 8.4898 8.4898 9.4629 9.4629 9.6046 9.6046 9.6234 9.6234 9.8630 9.8630 13.2169 13.2169 14.4801 14.4801 14.5044 14.5044 15.4825 15.4825 k = 0.0982 0.5000 0.0982 ( 5104 PWs) bands (ev): -45.6735 -45.6735 -22.3700 -22.3700 -21.7359 -21.7359 -21.6978 -21.6978 -13.7282 -13.7282 -6.3334 -6.3334 -5.4243 -5.4243 -5.1746 -5.1746 -0.2126 -0.2126 1.6524 1.6524 1.8103 1.8103 6.6887 6.6887 7.9243 7.9243 7.9904 7.9904 8.0274 8.0274 8.5110 8.5110 9.4089 9.4089 9.5666 9.5666 9.6782 9.6782 9.8899 9.8899 13.1601 13.1601 14.4754 14.4754 14.4997 14.4997 15.4097 15.4097 k = 0.0893 0.5000 0.0893 ( 5104 PWs) bands (ev): -45.6735 -45.6735 -22.3696 -22.3696 -21.7356 -21.7356 -21.6969 -21.6969 -13.7308 -13.7308 -6.3500 -6.3500 -5.4278 -5.4278 -5.1676 -5.1676 -0.2067 -0.2067 1.6626 1.6626 1.8183 1.8183 6.6943 6.6943 7.9322 7.9322 7.9893 7.9893 8.1005 8.1005 8.5339 8.5339 9.3551 9.3551 9.5169 9.5169 9.7399 9.7399 9.9172 9.9172 13.1059 13.1059 14.4714 14.4714 14.4959 14.4959 15.3415 15.3415 k = 0.0804 0.5000 0.0804 ( 5092 PWs) bands (ev): -45.6735 -45.6735 -22.3692 -22.3692 -21.7354 -21.7354 -21.6961 -21.6961 -13.7332 -13.7332 -6.3651 -6.3651 -5.4310 -5.4310 -5.1610 -5.1610 -0.2016 -0.2016 1.6706 1.6706 1.8265 1.8265 6.6996 6.6996 7.9390 7.9390 7.9873 7.9873 8.1755 8.1755 8.5586 8.5586 9.3019 9.3019 9.4648 9.4648 9.7983 9.7983 9.9442 9.9442 13.0550 13.0550 14.4682 14.4682 14.4927 14.4927 15.2782 15.2782 k = 0.0714 0.5000 0.0714 ( 5088 PWs) bands (ev): -45.6736 -45.6736 -22.3688 -22.3688 -21.7352 -21.7352 -21.6953 -21.6953 -13.7353 -13.7353 -6.3788 -6.3788 -5.4339 -5.4339 -5.1549 -5.1549 -0.1973 -0.1973 1.6766 1.6766 1.8348 1.8348 6.7046 6.7046 7.9449 7.9449 7.9849 7.9849 8.2518 8.2518 8.5850 8.5850 9.2493 9.2493 9.4106 9.4106 9.8525 9.8525 9.9704 9.9704 13.0076 13.0076 14.4656 14.4656 14.4902 14.4902 15.2203 15.2203 k = 0.0625 0.5000 0.0625 ( 5096 PWs) bands (ev): -45.6736 -45.6736 -22.3684 -22.3684 -21.7350 -21.7350 -21.6947 -21.6947 -13.7373 -13.7373 -6.3909 -6.3909 -5.4365 -5.4365 -5.1493 -5.1493 -0.1938 -0.1938 1.6810 1.6810 1.8428 1.8428 6.7092 6.7092 7.9500 7.9500 7.9822 7.9822 8.3289 8.3289 8.6131 8.6131 9.1976 9.1976 9.3545 9.3545 9.9019 9.9019 9.9954 9.9954 12.9643 12.9643 14.4635 14.4635 14.4881 14.4882 15.1681 15.1681 k = 0.0536 0.5000 0.0536 ( 5088 PWs) bands (ev): -45.6736 -45.6736 -22.3681 -22.3681 -21.7348 -21.7348 -21.6941 -21.6941 -13.7389 -13.7389 -6.4014 -6.4014 -5.4387 -5.4387 -5.1443 -5.1443 -0.1910 -0.1910 1.6840 1.6840 1.8504 1.8504 6.7134 6.7134 7.9542 7.9542 7.9797 7.9797 8.4062 8.4062 8.6428 8.6428 9.1467 9.1467 9.2966 9.2966 9.9457 9.9457 10.0187 10.0187 12.9255 12.9255 14.4618 14.4618 14.4866 14.4866 15.1221 15.1221 k = 0.0446 0.5000 0.0446 ( 5076 PWs) bands (ev): -45.6736 -45.6736 -22.3679 -22.3679 -21.7347 -21.7347 -21.6936 -21.6936 -13.7404 -13.7404 -6.4103 -6.4103 -5.4406 -5.4406 -5.1400 -5.1400 -0.1887 -0.1887 1.6861 1.6861 1.8572 1.8572 6.7170 6.7170 7.9574 7.9574 7.9774 7.9774 8.4833 8.4833 8.6741 8.6741 9.0968 9.0968 9.2373 9.2373 9.9832 9.9832 10.0400 10.0400 12.8917 12.8917 14.4606 14.4606 14.4854 14.4854 15.0824 15.0824 k = 0.0357 0.5000 0.0357 ( 5084 PWs) bands (ev): -45.6736 -45.6736 -22.3677 -22.3677 -21.7345 -21.7345 -21.6932 -21.6932 -13.7415 -13.7415 -6.4177 -6.4177 -5.4421 -5.4421 -5.1364 -5.1364 -0.1869 -0.1869 1.6875 1.6875 1.8630 1.8630 6.7200 6.7200 7.9598 7.9598 7.9756 7.9756 8.5595 8.5595 8.7066 8.7066 9.0478 9.0478 9.1771 9.1771 10.0137 10.0137 10.0591 10.0591 12.8634 12.8634 14.4597 14.4597 14.4846 14.4846 15.0495 15.0495 k = 0.0268 0.5000 0.0268 ( 5084 PWs) bands (ev): -45.6737 -45.6737 -22.3675 -22.3675 -21.7345 -21.7345 -21.6928 -21.6928 -13.7425 -13.7425 -6.4234 -6.4234 -5.4434 -5.4434 -5.1336 -5.1336 -0.1856 -0.1856 1.6883 1.6883 1.8677 1.8677 6.7224 6.7224 7.9612 7.9612 7.9746 7.9746 8.6342 8.6342 8.7397 8.7397 8.9995 8.9995 9.1176 9.1176 10.0367 10.0367 10.0755 10.0755 12.8408 12.8408 14.4591 14.4591 14.4840 14.4840 15.0236 15.0236 k = 0.0179 0.5000 0.0179 ( 5084 PWs) bands (ev): -45.6737 -45.6737 -22.3674 -22.3674 -21.7344 -21.7344 -21.6926 -21.6926 -13.7431 -13.7431 -6.4275 -6.4275 -5.4442 -5.4442 -5.1315 -5.1315 -0.1847 -0.1847 1.6888 1.6888 1.8712 1.8712 6.7242 6.7242 7.9618 7.9618 7.9741 7.9741 8.7061 8.7061 8.7718 8.7718 8.9512 8.9512 9.0618 9.0618 10.0524 10.0524 10.0886 10.0886 12.8245 12.8245 14.4587 14.4587 14.4836 14.4836 15.0050 15.0050 k = 0.0089 0.5000 0.0089 ( 5080 PWs) bands (ev): -45.6737 -45.6737 -22.3673 -22.3673 -21.7344 -21.7344 -21.6925 -21.6925 -13.7435 -13.7435 -6.4300 -6.4300 -5.4447 -5.4447 -5.1303 -5.1303 -0.1842 -0.1842 1.6891 1.6891 1.8733 1.8733 6.7252 6.7252 7.9619 7.9619 7.9740 7.9740 8.7730 8.7730 8.7989 8.7989 8.9018 8.9018 9.0173 9.0173 10.0614 10.0614 10.0971 10.0971 12.8145 12.8145 14.4584 14.4584 14.4834 14.4834 14.9937 14.9937 k = 0.0000 0.5000-0.0000 ( 5078 PWs) bands (ev): -45.6737 -45.6737 -22.3673 -22.3673 -21.7343 -21.7343 -21.6924 -21.6924 -13.7437 -13.7437 -6.4308 -6.4308 -5.4449 -5.4449 -5.1299 -5.1299 -0.1840 -0.1840 1.6891 1.6891 1.8740 1.8740 6.7256 6.7256 7.9619 7.9619 7.9740 7.9740 8.8080 8.8080 8.8213 8.8213 8.8628 8.8628 8.9989 8.9989 10.0643 10.0643 10.1000 10.1000 12.8112 12.8112 14.4584 14.4584 14.4833 14.4833 14.9900 14.9900 k = 0.5000 0.5000-0.0000 ( 5112 PWs) bands (ev): -45.6725 -45.6725 -22.3831 -22.3831 -21.7530 -21.7530 -21.7099 -21.7099 -13.6573 -13.6573 -5.8134 -5.8134 -5.4101 -5.4101 -5.3891 -5.3891 -0.2983 -0.2983 1.4192 1.4192 1.7948 1.7948 6.4177 6.4177 6.6517 6.6517 6.8569 6.8569 8.0205 8.0205 8.0224 8.0224 9.0766 9.0766 9.8613 9.8613 10.0147 10.0147 10.6999 10.6999 14.4751 14.4751 14.4940 14.4940 14.9193 14.9193 15.8627 15.8627 k = 0.5000 0.5000 0.0125 ( 5112 PWs) bands (ev): -45.6725 -45.6725 -22.3831 -22.3831 -21.7530 -21.7530 -21.7100 -21.7100 -13.6572 -13.6572 -5.8126 -5.8126 -5.4098 -5.4098 -5.3889 -5.3889 -0.2995 -0.2995 1.4178 1.4178 1.7924 1.7924 6.4178 6.4178 6.6550 6.6550 6.8569 6.8569 8.0213 8.0213 8.0239 8.0239 9.0717 9.0717 9.8622 9.8622 10.0151 10.0151 10.7000 10.7000 14.4760 14.4760 14.4949 14.4949 14.9197 14.9197 15.8680 15.8680 k = 0.5000 0.5000 0.0250 ( 5120 PWs) bands (ev): -45.6725 -45.6725 -22.3832 -22.3832 -21.7530 -21.7530 -21.7102 -21.7102 -13.6569 -13.6569 -5.8100 -5.8100 -5.4089 -5.4089 -5.3881 -5.3881 -0.3031 -0.3031 1.4137 1.4137 1.7852 1.7852 6.4179 6.4179 6.6648 6.6648 6.8570 6.8570 8.0235 8.0235 8.0283 8.0283 9.0572 9.0572 9.8650 9.8650 10.0165 10.0165 10.7003 10.7003 14.4790 14.4790 14.4976 14.4976 14.9209 14.9209 15.8839 15.8839 k = 0.5000 0.5000 0.0375 ( 5120 PWs) bands (ev): -45.6725 -45.6725 -22.3833 -22.3833 -21.7530 -21.7530 -21.7105 -21.7105 -13.6563 -13.6563 -5.8057 -5.8057 -5.4074 -5.4074 -5.3869 -5.3869 -0.3090 -0.3090 1.4069 1.4069 1.7733 1.7733 6.4182 6.4182 6.6810 6.6810 6.8572 6.8572 8.0272 8.0272 8.0355 8.0355 9.0332 9.0332 9.8696 9.8696 10.0188 10.0188 10.7009 10.7009 14.4838 14.4838 14.5022 14.5022 14.9228 14.9228 15.9102 15.9102 k = 0.5000 0.5000 0.0500 ( 5120 PWs) bands (ev): -45.6725 -45.6725 -22.3834 -22.3834 -21.7530 -21.7530 -21.7110 -21.7110 -13.6555 -13.6555 -5.7997 -5.7997 -5.4053 -5.4053 -5.3851 -5.3851 -0.3173 -0.3173 1.3973 1.3973 1.7569 1.7569 6.4185 6.4185 6.7034 6.7034 6.8574 6.8574 8.0323 8.0323 8.0455 8.0455 9.0001 9.0001 9.8760 9.8760 10.0221 10.0221 10.7017 10.7017 14.4905 14.4905 14.5086 14.5086 14.9256 14.9256 15.9464 15.9464 k = 0.5000 0.5000 0.0625 ( 5128 PWs) bands (ev): -45.6725 -45.6725 -22.3836 -22.3836 -21.7529 -21.7529 -21.7115 -21.7115 -13.6545 -13.6545 -5.7920 -5.7920 -5.4026 -5.4026 -5.3829 -5.3829 -0.3278 -0.3278 1.3853 1.3853 1.7361 1.7361 6.4189 6.4189 6.7318 6.7318 6.8576 6.8576 8.0388 8.0388 8.0580 8.0580 8.9584 8.9584 9.8844 9.8844 10.0265 10.0265 10.7028 10.7028 14.4991 14.4991 14.5168 14.5168 14.9290 14.9290 15.9921 15.9921 k = 0.5000 0.5000 0.0750 ( 5128 PWs) bands (ev): -45.6725 -45.6725 -22.3838 -22.3838 -21.7529 -21.7529 -21.7122 -21.7122 -13.6533 -13.6533 -5.7827 -5.7827 -5.3994 -5.3994 -5.3802 -5.3802 -0.3405 -0.3405 1.3707 1.3707 1.7114 1.7114 6.4194 6.4194 6.7657 6.7657 6.8579 6.8579 8.0464 8.0464 8.0731 8.0731 8.9086 8.9086 9.8946 9.8946 10.0320 10.0320 10.7040 10.7040 14.5095 14.5095 14.5267 14.5267 14.9332 14.9332 16.0467 16.0467 k = 0.5000 0.5000 0.0875 ( 5116 PWs) bands (ev): -45.6724 -45.6724 -22.3841 -22.3841 -21.7528 -21.7528 -21.7130 -21.7130 -13.6519 -13.6519 -5.7718 -5.7718 -5.3956 -5.3956 -5.3770 -5.3770 -0.3553 -0.3553 1.3538 1.3538 1.6828 1.6828 6.4200 6.4200 6.8049 6.8049 6.8584 6.8584 8.0553 8.0553 8.0904 8.0904 8.8513 8.8513 9.9068 9.9068 10.0386 10.0386 10.7055 10.7055 14.5217 14.5217 14.5384 14.5384 14.9381 14.9381 16.1095 16.1095 k = 0.5000 0.5000 0.1000 ( 5108 PWs) bands (ev): -45.6724 -45.6724 -22.3844 -22.3844 -21.7528 -21.7528 -21.7139 -21.7139 -13.6503 -13.6503 -5.7594 -5.7594 -5.3912 -5.3912 -5.3734 -5.3734 -0.3721 -0.3721 1.3347 1.3347 1.6509 1.6509 6.4205 6.4205 6.8480 6.8480 6.8597 6.8597 8.0651 8.0651 8.1097 8.1097 8.7873 8.7873 9.9210 9.9210 10.0465 10.0465 10.7071 10.7071 14.5356 14.5356 14.5516 14.5516 14.9437 14.9437 16.1797 16.1797 k = 0.5000 0.5000 0.1125 ( 5108 PWs) bands (ev): -45.6724 -45.6724 -22.3847 -22.3847 -21.7527 -21.7527 -21.7149 -21.7149 -13.6485 -13.6485 -5.7455 -5.7455 -5.3864 -5.3864 -5.3693 -5.3693 -0.3908 -0.3908 1.3135 1.3135 1.6159 1.6159 6.4211 6.4211 6.8586 6.8586 6.8979 6.8979 8.0758 8.0758 8.1308 8.1308 8.7172 8.7172 9.9372 9.9372 10.0558 10.0558 10.7090 10.7090 14.5511 14.5511 14.5664 14.5664 14.9500 14.9500 16.2566 16.2566 k = 0.5000 0.5000 0.1250 ( 5124 PWs) bands (ev): -45.6724 -45.6724 -22.3851 -22.3851 -21.7526 -21.7526 -21.7160 -21.7160 -13.6465 -13.6465 -5.7303 -5.7303 -5.3810 -5.3810 -5.3649 -5.3649 -0.4112 -0.4112 1.2904 1.2904 1.5782 1.5782 6.4217 6.4217 6.8593 6.8593 6.9500 6.9500 8.0873 8.0873 8.1534 8.1534 8.6419 8.6419 9.9553 9.9553 10.0665 10.0665 10.7110 10.7110 14.5682 14.5682 14.5828 14.5828 14.9569 14.9569 16.3393 16.3393 k = 0.5000 0.5000 0.1375 ( 5116 PWs) bands (ev): -45.6723 -45.6723 -22.3855 -22.3855 -21.7525 -21.7525 -21.7172 -21.7172 -13.6444 -13.6444 -5.7137 -5.7137 -5.3752 -5.3752 -5.3601 -5.3601 -0.4332 -0.4332 1.2656 1.2656 1.5382 1.5382 6.4222 6.4222 6.8598 6.8598 7.0056 7.0056 8.0995 8.0995 8.1772 8.1772 8.5620 8.5620 9.9755 9.9755 10.0788 10.0788 10.7132 10.7132 14.5867 14.5867 14.6005 14.6005 14.9643 14.9643 16.4269 16.4269 k = 0.5000 0.5000 0.1500 ( 5116 PWs) bands (ev): -45.6723 -45.6723 -22.3860 -22.3860 -21.7524 -21.7524 -21.7184 -21.7184 -13.6421 -13.6421 -5.6959 -5.6959 -5.3690 -5.3690 -5.3549 -5.3549 -0.4566 -0.4566 1.2392 1.2392 1.4963 1.4963 6.4226 6.4226 6.8604 6.8604 7.0641 7.0641 8.1122 8.1122 8.2019 8.2019 8.4784 8.4784 9.9978 9.9978 10.0928 10.0928 10.7156 10.7156 14.6066 14.6066 14.6197 14.6197 14.9723 14.9723 16.5186 16.5186 k = 0.5000 0.5000 0.1625 ( 5116 PWs) bands (ev): -45.6722 -45.6722 -22.3864 -22.3864 -21.7523 -21.7523 -21.7198 -21.7198 -13.6397 -13.6397 -5.6769 -5.6769 -5.3623 -5.3623 -5.3494 -5.3494 -0.4813 -0.4813 1.2115 1.2115 1.4528 1.4528 6.4230 6.4230 6.8610 6.8610 7.1249 7.1249 8.1253 8.1253 8.2272 8.2272 8.3918 8.3918 10.0220 10.0220 10.1085 10.1085 10.7181 10.7181 14.6278 14.6278 14.6400 14.6400 14.9808 14.9808 16.6133 16.6133 k = 0.5000 0.5000 0.1750 ( 5116 PWs) bands (ev): -45.6722 -45.6722 -22.3869 -22.3869 -21.7522 -21.7522 -21.7212 -21.7212 -13.6372 -13.6372 -5.6569 -5.6569 -5.3553 -5.3553 -5.3436 -5.3436 -0.5071 -0.5071 1.1827 1.1827 1.4080 1.4080 6.4231 6.4231 6.8616 6.8616 7.1875 7.1875 8.1387 8.1387 8.2529 8.2529 8.3029 8.3029 10.0482 10.0482 10.1260 10.1260 10.7207 10.7207 14.6501 14.6501 14.6616 14.6616 14.9897 14.9897 16.7103 16.7103 k = 0.5000 0.5000 0.1875 ( 5100 PWs) bands (ev): -45.6722 -45.6722 -22.3874 -22.3874 -21.7521 -21.7521 -21.7226 -21.7226 -13.6345 -13.6345 -5.6360 -5.6360 -5.3480 -5.3480 -5.3375 -5.3375 -0.5339 -0.5339 1.1529 1.1529 1.3624 1.3624 6.4231 6.4231 6.8622 6.8622 7.2514 7.2514 8.1525 8.1525 8.2124 8.2124 8.2786 8.2786 10.0762 10.0762 10.1454 10.1454 10.7235 10.7235 14.6735 14.6735 14.6841 14.6841 14.9990 14.9990 16.8086 16.8086 k = 0.5000 0.5000 0.2000 ( 5100 PWs) bands (ev): -45.6721 -45.6721 -22.3879 -22.3879 -21.7520 -21.7520 -21.7241 -21.7241 -13.6318 -13.6318 -5.6143 -5.6143 -5.3403 -5.3403 -5.3312 -5.3312 -0.5614 -0.5614 1.1224 1.1224 1.3162 1.3162 6.4227 6.4227 6.8629 6.8629 7.3159 7.3159 8.1210 8.1210 8.1664 8.1664 8.3040 8.3040 10.1061 10.1061 10.1667 10.1667 10.7263 10.7263 14.6978 14.6978 14.7077 14.7077 15.0087 15.0087 16.9072 16.9072 k = 0.5000 0.5000 0.2125 ( 5100 PWs) bands (ev): -45.6721 -45.6721 -22.3885 -22.3885 -21.7519 -21.7519 -21.7256 -21.7256 -13.6290 -13.6290 -5.5919 -5.5919 -5.3325 -5.3325 -5.3247 -5.3247 -0.5896 -0.5896 1.0913 1.0913 1.2698 1.2698 6.4221 6.4221 6.8635 6.8635 7.3806 7.3806 8.0294 8.0294 8.1806 8.1806 8.3290 8.3290 10.1377 10.1377 10.1899 10.1899 10.7292 10.7292 14.7229 14.7229 14.7321 14.7321 15.0186 15.0186 17.0051 17.0051 k = 0.5000 0.5000 0.2250 ( 5108 PWs) bands (ev): -45.6720 -45.6720 -22.3890 -22.3890 -21.7517 -21.7517 -21.7272 -21.7272 -13.6261 -13.6261 -5.5690 -5.5690 -5.3244 -5.3244 -5.3180 -5.3180 -0.6181 -0.6181 1.0599 1.0599 1.2235 1.2235 6.4210 6.4210 6.8642 6.8642 7.4450 7.4450 7.9381 7.9381 8.1950 8.1950 8.3531 8.3531 10.1708 10.1708 10.2150 10.2150 10.7322 10.7322 14.7487 14.7487 14.7572 14.7572 15.0288 15.0288 17.1013 17.1013 k = 0.5000 0.5000 0.2375 ( 5108 PWs) bands (ev): -45.6720 -45.6720 -22.3896 -22.3896 -21.7516 -21.7516 -21.7288 -21.7288 -13.6232 -13.6232 -5.5456 -5.5456 -5.3161 -5.3161 -5.3113 -5.3113 -0.6469 -0.6469 1.0283 1.0283 1.1774 1.1774 6.4195 6.4195 6.8649 6.8649 7.5084 7.5084 7.8479 7.8479 8.2097 8.2097 8.3764 8.3764 10.2053 10.2053 10.2419 10.2419 10.7352 10.7352 14.7750 14.7750 14.7829 14.7829 15.0391 15.0391 17.1945 17.1945 k = 0.5000 0.5000 0.2500 ( 5088 PWs) bands (ev): -45.6719 -45.6719 -22.3902 -22.3902 -21.7515 -21.7515 -21.7303 -21.7303 -13.6202 -13.6202 -5.5220 -5.5220 -5.3078 -5.3078 -5.3044 -5.3044 -0.6758 -0.6758 0.9968 0.9968 1.1320 1.1320 6.4174 6.4174 6.8656 6.8656 7.5703 7.5703 7.7592 7.7592 8.2249 8.2249 8.3986 8.3986 10.2411 10.2411 10.2704 10.2704 10.7383 10.7383 14.8018 14.8018 14.8090 14.8090 15.0495 15.0495 17.2834 17.2834 k = 0.5000 0.5000 0.2625 ( 5096 PWs) bands (ev): -45.6719 -45.6719 -22.3908 -22.3908 -21.7514 -21.7514 -21.7319 -21.7319 -13.6173 -13.6173 -5.4982 -5.4982 -5.2993 -5.2993 -5.2975 -5.2975 -0.7045 -0.7045 0.9655 0.9655 1.0874 1.0874 6.4147 6.4147 6.8663 6.8663 7.6301 7.6301 7.6727 7.6727 8.2406 8.2406 8.4195 8.4195 10.2778 10.2778 10.3005 10.3005 10.7413 10.7413 14.8288 14.8288 14.8355 14.8355 15.0599 15.0599 17.3667 17.3667 k = 0.5000 0.5000 0.2750 ( 5088 PWs) bands (ev): -45.6719 -45.6719 -22.3913 -22.3913 -21.7513 -21.7513 -21.7335 -21.7335 -13.6144 -13.6144 -5.4744 -5.4744 -5.2909 -5.2909 -5.2906 -5.2906 -0.7330 -0.7330 0.9347 0.9347 1.0439 1.0439 6.4112 6.4112 6.8670 6.8670 7.5888 7.5888 7.6873 7.6873 8.2571 8.2571 8.4391 8.4391 10.3153 10.3153 10.3320 10.3320 10.7443 10.7443 14.8559 14.8559 14.8622 14.8622 15.0703 15.0703 17.4427 17.4427 k = 0.5000 0.5000 0.2875 ( 5096 PWs) bands (ev): -45.6718 -45.6718 -22.3919 -22.3919 -21.7511 -21.7511 -21.7350 -21.7350 -13.6115 -13.6115 -5.4508 -5.4508 -5.2837 -5.2837 -5.2825 -5.2825 -0.7610 -0.7610 0.9044 0.9044 1.0016 1.0016 6.4068 6.4068 6.8676 6.8676 7.5082 7.5082 7.7413 7.7413 8.2745 8.2745 8.4573 8.4573 10.3532 10.3532 10.3646 10.3646 10.7473 10.7473 14.8831 14.8831 14.8890 14.8890 15.0806 15.0806 17.5099 17.5099 k = 0.5000 0.5000 0.3000 ( 5088 PWs) bands (ev): -45.6718 -45.6718 -22.3925 -22.3925 -21.7510 -21.7510 -21.7365 -21.7365 -13.6087 -13.6087 -5.4274 -5.4274 -5.2768 -5.2768 -5.2743 -5.2743 -0.7884 -0.7884 0.8749 0.8749 0.9608 0.9608 6.4015 6.4015 6.8683 6.8683 7.4313 7.4313 7.7915 7.7915 8.2930 8.2930 8.4741 8.4741 10.3914 10.3914 10.3980 10.3980 10.7503 10.7503 14.9100 14.9100 14.9156 14.9156 15.0907 15.0907 17.5668 17.5668 k = 0.5000 0.5000 0.3125 ( 5088 PWs) bands (ev): -45.6717 -45.6717 -22.3930 -22.3930 -21.7509 -21.7509 -21.7379 -21.7379 -13.6059 -13.6059 -5.4046 -5.4046 -5.2701 -5.2701 -5.2661 -5.2661 -0.8150 -0.8150 0.8464 0.8464 0.9216 0.9216 6.3951 6.3951 6.8690 6.8690 7.3586 7.3586 7.8376 7.8376 8.3129 8.3129 8.4894 8.4894 10.4295 10.4295 10.4320 10.4320 10.7532 10.7532 14.9367 14.9367 14.9420 14.9420 15.1007 15.1007 17.6124 17.6124 k = 0.5000 0.5000 0.3250 ( 5084 PWs) bands (ev): -45.6717 -45.6717 -22.3936 -22.3936 -21.7508 -21.7508 -21.7393 -21.7393 -13.6032 -13.6032 -5.3824 -5.3824 -5.2636 -5.2636 -5.2582 -5.2582 -0.8406 -0.8406 0.8189 0.8189 0.8842 0.8842 6.3875 6.3875 6.8696 6.8696 7.2904 7.2904 7.8791 7.8791 8.3342 8.3342 8.5033 8.5033 10.4662 10.4662 10.4672 10.4672 10.7560 10.7560 14.9628 14.9628 14.9680 14.9680 15.1103 15.1103 17.6467 17.6467 k = 0.5000 0.5000 0.3375 ( 5092 PWs) bands (ev): -45.6717 -45.6717 -22.3941 -22.3941 -21.7507 -21.7507 -21.7407 -21.7407 -13.6006 -13.6006 -5.3610 -5.3610 -5.2572 -5.2572 -5.2505 -5.2505 -0.8652 -0.8652 0.7926 0.7926 0.8487 0.8487 6.3787 6.3787 6.8702 6.8702 7.2273 7.2273 7.9158 7.9158 8.3569 8.3569 8.5158 8.5158 10.5003 10.5003 10.5042 10.5042 10.7587 10.7587 14.9883 14.9883 14.9935 14.9935 15.1196 15.1196 17.6705 17.6705 k = 0.5000 0.5000 0.3500 ( 5088 PWs) bands (ev): -45.6716 -45.6716 -22.3946 -22.3946 -21.7506 -21.7506 -21.7420 -21.7420 -13.5982 -13.5982 -5.3405 -5.3405 -5.2510 -5.2510 -5.2432 -5.2432 -0.8886 -0.8886 0.7677 0.7677 0.8154 0.8154 6.3687 6.3687 6.8708 6.8708 7.1695 7.1695 7.9477 7.9477 8.3807 8.3807 8.5270 8.5270 10.5338 10.5338 10.5401 10.5401 10.7613 10.7613 15.0130 15.0130 15.0181 15.0181 15.1284 15.1284 17.6851 17.6851 k = 0.5000 0.5000 0.3625 ( 5096 PWs) bands (ev): -45.6716 -45.6716 -22.3951 -22.3951 -21.7505 -21.7505 -21.7432 -21.7432 -13.5958 -13.5958 -5.3212 -5.3212 -5.2450 -5.2450 -5.2362 -5.2362 -0.9106 -0.9106 0.7443 0.7443 0.7842 0.7842 6.3575 6.3575 6.8713 6.8713 7.1172 7.1172 7.9750 7.9750 8.4054 8.4054 8.5370 8.5370 10.5665 10.5665 10.5747 10.5747 10.7638 10.7638 15.0367 15.0367 15.0418 15.0418 15.1368 15.1368 17.6925 17.6925 k = 0.5000 0.5000 0.3750 ( 5088 PWs) bands (ev): -45.6715 -45.6715 -22.3955 -22.3955 -21.7504 -21.7504 -21.7443 -21.7443 -13.5936 -13.5936 -5.3032 -5.3032 -5.2393 -5.2393 -5.2296 -5.2296 -0.9311 -0.9311 0.7226 0.7226 0.7554 0.7554 6.3453 6.3453 6.8718 6.8718 7.0705 7.0705 7.9981 7.9981 8.4303 8.4303 8.5457 8.5457 10.5979 10.5979 10.6076 10.6076 10.7661 10.7661 15.0592 15.0592 15.0644 15.0644 15.1447 15.1447 17.6945 17.6945 k = 0.5000 0.5000 0.3875 ( 5088 PWs) bands (ev): -45.6715 -45.6715 -22.3959 -22.3959 -21.7503 -21.7503 -21.7453 -21.7453 -13.5916 -13.5916 -5.2867 -5.2867 -5.2337 -5.2337 -5.2235 -5.2235 -0.9500 -0.9500 0.7025 0.7025 0.7291 0.7291 6.3324 6.3324 6.8723 6.8723 7.0295 7.0295 8.0173 8.0173 8.4550 8.4550 8.5533 8.5533 10.6276 10.6276 10.6385 10.6385 10.7683 10.7683 15.0804 15.0804 15.0857 15.0857 15.1520 15.1520 17.6927 17.6927 k = 0.5000 0.5000 0.4000 ( 5072 PWs) bands (ev): -45.6715 -45.6715 -22.3963 -22.3963 -21.7503 -21.7503 -21.7463 -21.7463 -13.5898 -13.5898 -5.2719 -5.2719 -5.2283 -5.2283 -5.2179 -5.2179 -0.9672 -0.9672 0.6843 0.6843 0.7052 0.7052 6.3190 6.3190 6.8727 6.8727 6.9940 6.9940 8.0331 8.0331 8.4788 8.4788 8.5599 8.5599 10.6554 10.6554 10.6671 10.6671 10.7703 10.7703 15.1000 15.1000 15.1054 15.1054 15.1587 15.1587 17.6883 17.6883 k = 0.5000 0.5000 0.4125 ( 5072 PWs) bands (ev): -45.6715 -45.6715 -22.3966 -22.3966 -21.7502 -21.7502 -21.7471 -21.7471 -13.5881 -13.5881 -5.2590 -5.2590 -5.2229 -5.2229 -5.2129 -5.2129 -0.9827 -0.9827 0.6680 0.6680 0.6840 0.6840 6.3056 6.3056 6.8731 6.8731 6.9638 6.9638 8.0460 8.0460 8.5011 8.5011 8.5655 8.5655 10.6807 10.6807 10.6931 10.6931 10.7722 10.7722 15.1178 15.1178 15.1233 15.1233 15.1649 15.1649 17.6821 17.6822 k = 0.5000 0.5000 0.4250 ( 5084 PWs) bands (ev): -45.6714 -45.6714 -22.3969 -22.3969 -21.7501 -21.7501 -21.7479 -21.7479 -13.5867 -13.5867 -5.2483 -5.2483 -5.2176 -5.2176 -5.2084 -5.2084 -0.9962 -0.9962 0.6538 0.6538 0.6655 0.6655 6.2926 6.2926 6.8734 6.8734 6.9386 6.9386 8.0563 8.0563 8.5215 8.5215 8.5702 8.5702 10.7032 10.7032 10.7163 10.7163 10.7740 10.7740 15.1338 15.1338 15.1393 15.1393 15.1703 15.1703 17.6750 17.6750 k = 0.5000 0.5000 0.4375 ( 5080 PWs) bands (ev): -45.6714 -45.6714 -22.3972 -22.3972 -21.7501 -21.7501 -21.7485 -21.7485 -13.5854 -13.5854 -5.2399 -5.2399 -5.2122 -5.2122 -5.2046 -5.2046 -1.0078 -1.0078 0.6416 0.6416 0.6497 0.6497 6.2805 6.2805 6.8737 6.8737 6.9181 6.9181 8.0646 8.0646 8.5394 8.5394 8.5741 8.5741 10.7227 10.7227 10.7363 10.7363 10.7757 10.7757 15.1477 15.1477 15.1530 15.1530 15.1753 15.1753 17.6672 17.6672 k = 0.5000 0.5000 0.4500 ( 5072 PWs) bands (ev): -45.6714 -45.6714 -22.3974 -22.3974 -21.7500 -21.7500 -21.7490 -21.7490 -13.5844 -13.5844 -5.2336 -5.2336 -5.2070 -5.2070 -5.2014 -5.2014 -1.0174 -1.0174 0.6315 0.6315 0.6367 0.6367 6.2699 6.2699 6.8740 6.8740 6.9018 6.9018 8.0709 8.0709 8.5546 8.5546 8.5771 8.5771 10.7387 10.7387 10.7530 10.7530 10.7773 10.7773 15.1593 15.1593 15.1641 15.1641 15.1797 15.1797 17.6591 17.6591 k = 0.5000 0.5000 0.4625 ( 5048 PWs) bands (ev): -45.6714 -45.6714 -22.3975 -22.3975 -21.7500 -21.7500 -21.7494 -21.7494 -13.5836 -13.5836 -5.2293 -5.2293 -5.2023 -5.2023 -5.1989 -5.1989 -1.0249 -1.0249 0.6236 0.6236 0.6265 0.6265 6.2612 6.2612 6.8742 6.8742 6.8896 6.8896 8.0756 8.0756 8.5666 8.5666 8.5795 8.5795 10.7510 10.7510 10.7662 10.7662 10.7791 10.7791 15.1685 15.1685 15.1722 15.1722 15.1839 15.1839 17.6511 17.6512 k = 0.5000 0.5000 0.4750 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3977 -22.3977 -21.7500 -21.7500 -21.7497 -21.7497 -13.5830 -13.5830 -5.2264 -5.2264 -5.1987 -5.1987 -5.1971 -5.1971 -1.0303 -1.0303 0.6180 0.6180 0.6192 0.6192 6.2547 6.2547 6.8743 6.8743 6.8811 6.8811 8.0789 8.0789 8.5754 8.5754 8.5812 8.5812 10.7592 10.7592 10.7757 10.7757 10.7810 10.7810 15.1751 15.1751 15.1772 15.1772 15.1878 15.1878 17.6440 17.6442 k = 0.5000 0.5000 0.4875 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3977 -22.3977 -21.7500 -21.7500 -21.7499 -21.7499 -13.5826 -13.5826 -5.2248 -5.2248 -5.1964 -5.1964 -5.1960 -5.1960 -1.0336 -1.0336 0.6145 0.6145 0.6149 0.6149 6.2507 6.2507 6.8744 6.8744 6.8761 6.8761 8.0808 8.0808 8.5807 8.5807 8.5821 8.5821 10.7637 10.7637 10.7815 10.7815 10.7827 10.7827 15.1791 15.1791 15.1797 15.1797 15.1907 15.1907 17.6391 17.6408 k = 0.5000 0.5000 0.5000 ( 5040 PWs) bands (ev): -45.6714 -45.6714 -22.3978 -22.3978 -21.7500 -21.7500 -21.7500 -21.7500 -13.5825 -13.5825 -5.2242 -5.2242 -5.1957 -5.1957 -5.1957 -5.1957 -1.0346 -1.0346 0.6134 0.6134 0.6134 0.6134 6.2493 6.2493 6.8744 6.8744 6.8744 6.8744 8.0814 8.0814 8.5825 8.5825 8.5825 8.5825 10.7650 10.7650 10.7834 10.7834 10.7834 10.7834 15.1805 15.1805 15.1805 15.1805 15.1917 15.1917 17.6373 17.6373 Writing output data file BaTiO3.save init_run : 0.19s CPU 0.30s WALL ( 1 calls) electrons : 239.96s CPU 243.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.01s WALL ( 1 calls) potinit : 0.01s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 239.96s CPU 243.16s 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 : 0.03s CPU 0.05s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 307 calls) cegterg : 230.26s CPU 232.98s WALL ( 748 calls) Called by sum_band: Called by *egterg: h_psi : 132.50s CPU 134.68s WALL ( 13096 calls) s_psi : 4.24s CPU 4.34s WALL ( 13096 calls) g_psi : 0.31s CPU 0.41s WALL ( 12041 calls) cdiaghg : 74.07s CPU 75.09s WALL ( 12348 calls) cegterg:over : 9.27s CPU 9.14s WALL ( 12041 calls) cegterg:upda : 8.54s CPU 8.42s WALL ( 12041 calls) cegterg:last : 4.49s CPU 4.57s WALL ( 1948 calls) cdiaghg:chol : 4.09s CPU 4.19s WALL ( 12348 calls) cdiaghg:inve : 2.70s CPU 2.75s WALL ( 12348 calls) cdiaghg:para : 4.17s CPU 4.21s WALL ( 24696 calls) Called by h_psi: h_psi:vloc : 119.39s CPU 121.34s WALL ( 13096 calls) h_psi:vnl : 12.78s CPU 12.96s WALL ( 13096 calls) add_vuspsi : 6.01s CPU 6.24s WALL ( 13096 calls) General routines calbec : 6.71s CPU 6.68s WALL ( 13096 calls) fft : 0.01s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 113.38s CPU 115.26s WALL ( 1098020 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.14s CPU 0.25s WALL ( 614 calls) Parallel routines fft_scatter : 38.86s CPU 39.33s WALL ( 1098043 calls) PWSCF : 4m15.46s CPU 4m27.73s WALL This run was terminated on: 14: 3:30 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=