Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 8:56 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: ./BaMoO3.save/ file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 25 7 1215 584 97 Max 42 26 8 1222 598 102 Sum 1489 933 285 43819 21247 3575 bravais-lattice index = 14 lattice parameter (alat) = 7.6352 a.u. unit-cell volume = 445.1123 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 42.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 Ry Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.635249 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 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= 301 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 -0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 -0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 -0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 -0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 -0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 -0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 -0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 -0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 -0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 -0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 -0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 -0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 -0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 -0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 -0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 -0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 -0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 -0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 -0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 -0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 -0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 -0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 -0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 -0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 -0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 -0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 -0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 -0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 -0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 -0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 -0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 -0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 -0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 -0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 -0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 -0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 -0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 -0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 -0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 -0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 -0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 -0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 -0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 -0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 -0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 -0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 -0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 -0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 -0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 -0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 -0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 -0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 -0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 -0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 -0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 -0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 -0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 -0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 -0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 -0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 -0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 -0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 -0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 -0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 -0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 -0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 -0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 -0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 -0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 -0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 -0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 -0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 -0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 -0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 -0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 -0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545454 -0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454545 -0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 -0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 -0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 -0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 -0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 -0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 -0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 -0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 -0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 -0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454545 -0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 -0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 -0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 -0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 -0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 -0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 -0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 -0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 -0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 -0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 -0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 -0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 -0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 -0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 -0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 -0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 -0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 -0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545454 -0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 -0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 -0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 -0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 -0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 -0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 -0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 -0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 -0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545454 -0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454545 -0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 -0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 -0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 -0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 -0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441176 0.0441176), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808823 0.0808823), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691176 0.1691176), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941176 0.2941176), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191176 0.4191176), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545454), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454545), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454545), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545454), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545454), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545454), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454545), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 -0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 -0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512820), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 2) = ( 0.0000000 0.0128205 0.0000000), wk = 0.0033223 k( 3) = ( 0.0000000 0.0256410 0.0000000), wk = 0.0033223 k( 4) = ( 0.0000000 0.0384615 0.0000000), wk = 0.0033223 k( 5) = ( 0.0000000 0.0512821 0.0000000), wk = 0.0033223 k( 6) = ( 0.0000000 0.0641026 0.0000000), wk = 0.0033223 k( 7) = ( 0.0000000 0.0769231 0.0000000), wk = 0.0033223 k( 8) = ( 0.0000000 0.0897436 0.0000000), wk = 0.0033223 k( 9) = ( 0.0000000 0.1025641 0.0000000), wk = 0.0033223 k( 10) = ( 0.0000000 0.1153846 0.0000000), wk = 0.0033223 k( 11) = ( 0.0000000 0.1282051 0.0000000), wk = 0.0033223 k( 12) = ( 0.0000000 0.1410256 0.0000000), wk = 0.0033223 k( 13) = ( 0.0000000 0.1538461 0.0000000), wk = 0.0033223 k( 14) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0033223 k( 15) = ( 0.0000000 0.1794872 0.0000000), wk = 0.0033223 k( 16) = ( 0.0000000 0.1923077 0.0000000), wk = 0.0033223 k( 17) = ( 0.0000000 0.2051282 0.0000000), wk = 0.0033223 k( 18) = ( 0.0000000 0.2179487 0.0000000), wk = 0.0033223 k( 19) = ( 0.0000000 0.2307692 0.0000000), wk = 0.0033223 k( 20) = ( 0.0000000 0.2435897 0.0000000), wk = 0.0033223 k( 21) = ( 0.0000000 0.2564103 0.0000000), wk = 0.0033223 k( 22) = ( 0.0000000 0.2692308 0.0000000), wk = 0.0033223 k( 23) = ( 0.0000000 0.2820513 0.0000000), wk = 0.0033223 k( 24) = ( 0.0000000 0.2948718 0.0000000), wk = 0.0033223 k( 25) = ( 0.0000000 0.3076923 0.0000000), wk = 0.0033223 k( 26) = ( 0.0000000 0.3205128 0.0000000), wk = 0.0033223 k( 27) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0033223 k( 28) = ( 0.0000000 0.3461538 0.0000000), wk = 0.0033223 k( 29) = ( 0.0000000 0.3589744 0.0000000), wk = 0.0033223 k( 30) = ( 0.0000000 0.3717949 0.0000000), wk = 0.0033223 k( 31) = ( 0.0000000 0.3846154 0.0000000), wk = 0.0033223 k( 32) = ( 0.0000000 0.3974359 0.0000000), wk = 0.0033223 k( 33) = ( 0.0000000 0.4102564 0.0000000), wk = 0.0033223 k( 34) = ( 0.0000000 0.4230769 0.0000000), wk = 0.0033223 k( 35) = ( 0.0000000 0.4358974 0.0000000), wk = 0.0033223 k( 36) = ( 0.0000000 0.4487179 0.0000000), wk = 0.0033223 k( 37) = ( 0.0000000 0.4615385 0.0000000), wk = 0.0033223 k( 38) = ( 0.0000000 0.4743590 0.0000000), wk = 0.0033223 k( 39) = ( 0.0000000 0.4871795 0.0000000), wk = 0.0033223 k( 40) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 41) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 42) = ( 0.0128205 0.5000000 0.0000000), wk = 0.0033223 k( 43) = ( 0.0256410 0.5000000 0.0000000), wk = 0.0033223 k( 44) = ( 0.0384615 0.5000000 0.0000000), wk = 0.0033223 k( 45) = ( 0.0512821 0.5000000 0.0000000), wk = 0.0033223 k( 46) = ( 0.0641026 0.5000000 0.0000000), wk = 0.0033223 k( 47) = ( 0.0769231 0.5000000 0.0000000), wk = 0.0033223 k( 48) = ( 0.0897436 0.5000000 0.0000000), wk = 0.0033223 k( 49) = ( 0.1025641 0.5000000 0.0000000), wk = 0.0033223 k( 50) = ( 0.1153846 0.5000000 0.0000000), wk = 0.0033223 k( 51) = ( 0.1282051 0.5000000 0.0000000), wk = 0.0033223 k( 52) = ( 0.1410256 0.5000000 0.0000000), wk = 0.0033223 k( 53) = ( 0.1538461 0.5000000 0.0000000), wk = 0.0033223 k( 54) = ( 0.1666667 0.5000000 0.0000000), wk = 0.0033223 k( 55) = ( 0.1794872 0.5000000 0.0000000), wk = 0.0033223 k( 56) = ( 0.1923077 0.5000000 0.0000000), wk = 0.0033223 k( 57) = ( 0.2051282 0.5000000 0.0000000), wk = 0.0033223 k( 58) = ( 0.2179487 0.5000000 0.0000000), wk = 0.0033223 k( 59) = ( 0.2307692 0.5000000 0.0000000), wk = 0.0033223 k( 60) = ( 0.2435897 0.5000000 0.0000000), wk = 0.0033223 k( 61) = ( 0.2564103 0.5000000 0.0000000), wk = 0.0033223 k( 62) = ( 0.2692308 0.5000000 0.0000000), wk = 0.0033223 k( 63) = ( 0.2820513 0.5000000 0.0000000), wk = 0.0033223 k( 64) = ( 0.2948718 0.5000000 0.0000000), wk = 0.0033223 k( 65) = ( 0.3076923 0.5000000 0.0000000), wk = 0.0033223 k( 66) = ( 0.3205128 0.5000000 -0.0000000), wk = 0.0033223 k( 67) = ( 0.3333333 0.5000000 -0.0000000), wk = 0.0033223 k( 68) = ( 0.3461538 0.5000000 0.0000000), wk = 0.0033223 k( 69) = ( 0.3589744 0.5000000 0.0000000), wk = 0.0033223 k( 70) = ( 0.3717949 0.5000000 0.0000000), wk = 0.0033223 k( 71) = ( 0.3846154 0.5000000 0.0000000), wk = 0.0033223 k( 72) = ( 0.3974359 0.5000000 0.0000000), wk = 0.0033223 k( 73) = ( 0.4102564 0.5000000 0.0000000), wk = 0.0033223 k( 74) = ( 0.4230769 0.5000000 0.0000000), wk = 0.0033223 k( 75) = ( 0.4358974 0.5000000 0.0000000), wk = 0.0033223 k( 76) = ( 0.4487179 0.5000000 0.0000000), wk = 0.0033223 k( 77) = ( 0.4615385 0.5000000 0.0000000), wk = 0.0033223 k( 78) = ( 0.4743590 0.5000000 0.0000000), wk = 0.0033223 k( 79) = ( 0.4871795 0.5000000 0.0000000), wk = 0.0033223 k( 80) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 81) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 82) = ( 0.4909091 0.4909091 0.0000000), wk = 0.0033223 k( 83) = ( 0.4818182 0.4818182 0.0000000), wk = 0.0033223 k( 84) = ( 0.4727273 0.4727273 0.0000000), wk = 0.0033223 k( 85) = ( 0.4636364 0.4636364 0.0000000), wk = 0.0033223 k( 86) = ( 0.4545455 0.4545455 0.0000000), wk = 0.0033223 k( 87) = ( 0.4454546 0.4454546 0.0000000), wk = 0.0033223 k( 88) = ( 0.4363636 0.4363636 0.0000000), wk = 0.0033223 k( 89) = ( 0.4272727 0.4272727 0.0000000), wk = 0.0033223 k( 90) = ( 0.4181818 0.4181818 0.0000000), wk = 0.0033223 k( 91) = ( 0.4090909 0.4090909 0.0000000), wk = 0.0033223 k( 92) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0033223 k( 93) = ( 0.3909091 0.3909091 0.0000000), wk = 0.0033223 k( 94) = ( 0.3818182 0.3818182 0.0000000), wk = 0.0033223 k( 95) = ( 0.3727273 0.3727273 0.0000000), wk = 0.0033223 k( 96) = ( 0.3636364 0.3636364 0.0000000), wk = 0.0033223 k( 97) = ( 0.3545454 0.3545454 0.0000000), wk = 0.0033223 k( 98) = ( 0.3454546 0.3454546 0.0000000), wk = 0.0033223 k( 99) = ( 0.3363636 0.3363636 0.0000000), wk = 0.0033223 k( 100) = ( 0.3272727 0.3272727 0.0000000), wk = 0.0033223 k( 101) = ( 0.3181818 0.3181818 0.0000000), wk = 0.0033223 k( 102) = ( 0.3090909 0.3090909 0.0000000), wk = 0.0033223 k( 103) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0033223 k( 104) = ( 0.2909091 0.2909091 0.0000000), wk = 0.0033223 k( 105) = ( 0.2818182 0.2818182 0.0000000), wk = 0.0033223 k( 106) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0033223 k( 107) = ( 0.2636364 0.2636364 0.0000000), wk = 0.0033223 k( 108) = ( 0.2545455 0.2545455 0.0000000), wk = 0.0033223 k( 109) = ( 0.2454545 0.2454545 0.0000000), wk = 0.0033223 k( 110) = ( 0.2363636 0.2363636 0.0000000), wk = 0.0033223 k( 111) = ( 0.2272727 0.2272727 0.0000000), wk = 0.0033223 k( 112) = ( 0.2181818 0.2181818 0.0000000), wk = 0.0033223 k( 113) = ( 0.2090909 0.2090909 0.0000000), wk = 0.0033223 k( 114) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0033223 k( 115) = ( 0.1909091 0.1909091 0.0000000), wk = 0.0033223 k( 116) = ( 0.1818182 0.1818182 0.0000000), wk = 0.0033223 k( 117) = ( 0.1727273 0.1727273 0.0000000), wk = 0.0033223 k( 118) = ( 0.1636364 0.1636364 0.0000000), wk = 0.0033223 k( 119) = ( 0.1545455 0.1545455 0.0000000), wk = 0.0033223 k( 120) = ( 0.1454545 0.1454545 0.0000000), wk = 0.0033223 k( 121) = ( 0.1363636 0.1363636 0.0000000), wk = 0.0033223 k( 122) = ( 0.1272727 0.1272727 0.0000000), wk = 0.0033223 k( 123) = ( 0.1181818 0.1181818 0.0000000), wk = 0.0033223 k( 124) = ( 0.1090909 0.1090909 0.0000000), wk = 0.0033223 k( 125) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0033223 k( 126) = ( 0.0909091 0.0909091 0.0000000), wk = 0.0033223 k( 127) = ( 0.0818182 0.0818182 0.0000000), wk = 0.0033223 k( 128) = ( 0.0727273 0.0727273 0.0000000), wk = 0.0033223 k( 129) = ( 0.0636364 0.0636364 0.0000000), wk = 0.0033223 k( 130) = ( 0.0545455 0.0545455 0.0000000), wk = 0.0033223 k( 131) = ( 0.0454546 0.0454546 0.0000000), wk = 0.0033223 k( 132) = ( 0.0363636 0.0363636 0.0000000), wk = 0.0033223 k( 133) = ( 0.0272727 0.0272727 0.0000000), wk = 0.0033223 k( 134) = ( 0.0181818 0.0181818 0.0000000), wk = 0.0033223 k( 135) = ( 0.0090909 0.0090909 0.0000000), wk = 0.0033223 k( 136) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 137) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033223 k( 138) = ( 0.0073529 0.0073529 0.0073529), wk = 0.0033223 k( 139) = ( 0.0147059 0.0147059 0.0147059), wk = 0.0033223 k( 140) = ( 0.0220588 0.0220588 0.0220588), wk = 0.0033223 k( 141) = ( 0.0294118 0.0294118 0.0294118), wk = 0.0033223 k( 142) = ( 0.0367647 0.0367647 0.0367647), wk = 0.0033223 k( 143) = ( 0.0441177 0.0441177 0.0441177), wk = 0.0033223 k( 144) = ( 0.0514706 0.0514706 0.0514706), wk = 0.0033223 k( 145) = ( 0.0588235 0.0588235 0.0588235), wk = 0.0033223 k( 146) = ( 0.0661765 0.0661765 0.0661765), wk = 0.0033223 k( 147) = ( 0.0735294 0.0735294 0.0735294), wk = 0.0033223 k( 148) = ( 0.0808824 0.0808824 0.0808824), wk = 0.0033223 k( 149) = ( 0.0882353 0.0882353 0.0882353), wk = 0.0033223 k( 150) = ( 0.0955882 0.0955882 0.0955882), wk = 0.0033223 k( 151) = ( 0.1029412 0.1029412 0.1029412), wk = 0.0033223 k( 152) = ( 0.1102941 0.1102941 0.1102941), wk = 0.0033223 k( 153) = ( 0.1176471 0.1176471 0.1176471), wk = 0.0033223 k( 154) = ( 0.1250000 0.1250000 0.1250000), wk = 0.0033223 k( 155) = ( 0.1323529 0.1323529 0.1323529), wk = 0.0033223 k( 156) = ( 0.1397059 0.1397059 0.1397059), wk = 0.0033223 k( 157) = ( 0.1470588 0.1470588 0.1470588), wk = 0.0033223 k( 158) = ( 0.1544118 0.1544118 0.1544118), wk = 0.0033223 k( 159) = ( 0.1617647 0.1617647 0.1617647), wk = 0.0033223 k( 160) = ( 0.1691177 0.1691177 0.1691177), wk = 0.0033223 k( 161) = ( 0.1764706 0.1764706 0.1764706), wk = 0.0033223 k( 162) = ( 0.1838235 0.1838235 0.1838235), wk = 0.0033223 k( 163) = ( 0.1911765 0.1911765 0.1911765), wk = 0.0033223 k( 164) = ( 0.1985294 0.1985294 0.1985294), wk = 0.0033223 k( 165) = ( 0.2058823 0.2058823 0.2058823), wk = 0.0033223 k( 166) = ( 0.2132353 0.2132353 0.2132353), wk = 0.0033223 k( 167) = ( 0.2205882 0.2205882 0.2205882), wk = 0.0033223 k( 168) = ( 0.2279412 0.2279412 0.2279412), wk = 0.0033223 k( 169) = ( 0.2352941 0.2352941 0.2352941), wk = 0.0033223 k( 170) = ( 0.2426471 0.2426471 0.2426471), wk = 0.0033223 k( 171) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0033223 k( 172) = ( 0.2573529 0.2573529 0.2573529), wk = 0.0033223 k( 173) = ( 0.2647059 0.2647059 0.2647059), wk = 0.0033223 k( 174) = ( 0.2720588 0.2720588 0.2720588), wk = 0.0033223 k( 175) = ( 0.2794118 0.2794118 0.2794118), wk = 0.0033223 k( 176) = ( 0.2867647 0.2867647 0.2867647), wk = 0.0033223 k( 177) = ( 0.2941177 0.2941177 0.2941177), wk = 0.0033223 k( 178) = ( 0.3014706 0.3014706 0.3014706), wk = 0.0033223 k( 179) = ( 0.3088235 0.3088235 0.3088235), wk = 0.0033223 k( 180) = ( 0.3161765 0.3161765 0.3161765), wk = 0.0033223 k( 181) = ( 0.3235294 0.3235294 0.3235294), wk = 0.0033223 k( 182) = ( 0.3308823 0.3308823 0.3308823), wk = 0.0033223 k( 183) = ( 0.3382353 0.3382353 0.3382353), wk = 0.0033223 k( 184) = ( 0.3455882 0.3455882 0.3455882), wk = 0.0033223 k( 185) = ( 0.3529412 0.3529412 0.3529412), wk = 0.0033223 k( 186) = ( 0.3602941 0.3602941 0.3602941), wk = 0.0033223 k( 187) = ( 0.3676471 0.3676471 0.3676471), wk = 0.0033223 k( 188) = ( 0.3750000 0.3750000 0.3750000), wk = 0.0033223 k( 189) = ( 0.3823529 0.3823529 0.3823529), wk = 0.0033223 k( 190) = ( 0.3897059 0.3897059 0.3897059), wk = 0.0033223 k( 191) = ( 0.3970588 0.3970588 0.3970588), wk = 0.0033223 k( 192) = ( 0.4044118 0.4044118 0.4044118), wk = 0.0033223 k( 193) = ( 0.4117647 0.4117647 0.4117647), wk = 0.0033223 k( 194) = ( 0.4191177 0.4191177 0.4191177), wk = 0.0033223 k( 195) = ( 0.4264706 0.4264706 0.4264706), wk = 0.0033223 k( 196) = ( 0.4338235 0.4338235 0.4338235), wk = 0.0033223 k( 197) = ( 0.4411765 0.4411765 0.4411765), wk = 0.0033223 k( 198) = ( 0.4485294 0.4485294 0.4485294), wk = 0.0033223 k( 199) = ( 0.4558823 0.4558823 0.4558823), wk = 0.0033223 k( 200) = ( 0.4632353 0.4632353 0.4632353), wk = 0.0033223 k( 201) = ( 0.4705882 0.4705882 0.4705882), wk = 0.0033223 k( 202) = ( 0.4779412 0.4779412 0.4779412), wk = 0.0033223 k( 203) = ( 0.4852941 0.4852941 0.4852941), wk = 0.0033223 k( 204) = ( 0.4926471 0.4926471 0.4926471), wk = 0.0033223 k( 205) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 206) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 k( 207) = ( 0.4909091 0.5000000 0.4909091), wk = 0.0033223 k( 208) = ( 0.4818182 0.5000000 0.4818182), wk = 0.0033223 k( 209) = ( 0.4727273 0.5000000 0.4727273), wk = 0.0033223 k( 210) = ( 0.4636364 0.5000000 0.4636364), wk = 0.0033223 k( 211) = ( 0.4545455 0.5000000 0.4545455), wk = 0.0033223 k( 212) = ( 0.4454546 0.5000000 0.4454546), wk = 0.0033223 k( 213) = ( 0.4363636 0.5000000 0.4363636), wk = 0.0033223 k( 214) = ( 0.4272727 0.5000000 0.4272727), wk = 0.0033223 k( 215) = ( 0.4181818 0.5000000 0.4181818), wk = 0.0033223 k( 216) = ( 0.4090909 0.5000000 0.4090909), wk = 0.0033223 k( 217) = ( 0.4000000 0.5000000 0.4000000), wk = 0.0033223 k( 218) = ( 0.3909091 0.5000000 0.3909091), wk = 0.0033223 k( 219) = ( 0.3818182 0.5000000 0.3818182), wk = 0.0033223 k( 220) = ( 0.3727273 0.5000000 0.3727273), wk = 0.0033223 k( 221) = ( 0.3636364 0.5000000 0.3636364), wk = 0.0033223 k( 222) = ( 0.3545454 0.5000000 0.3545454), wk = 0.0033223 k( 223) = ( 0.3454546 0.5000000 0.3454546), wk = 0.0033223 k( 224) = ( 0.3363636 0.5000000 0.3363636), wk = 0.0033223 k( 225) = ( 0.3272727 0.5000000 0.3272727), wk = 0.0033223 k( 226) = ( 0.3181818 0.5000000 0.3181818), wk = 0.0033223 k( 227) = ( 0.3090909 0.5000000 0.3090909), wk = 0.0033223 k( 228) = ( 0.3000000 0.5000000 0.3000000), wk = 0.0033223 k( 229) = ( 0.2909091 0.5000000 0.2909091), wk = 0.0033223 k( 230) = ( 0.2818182 0.5000000 0.2818182), wk = 0.0033223 k( 231) = ( 0.2727273 0.5000000 0.2727273), wk = 0.0033223 k( 232) = ( 0.2636364 0.5000000 0.2636364), wk = 0.0033223 k( 233) = ( 0.2545455 0.5000000 0.2545455), wk = 0.0033223 k( 234) = ( 0.2454545 0.5000000 0.2454545), wk = 0.0033223 k( 235) = ( 0.2363636 0.5000000 0.2363636), wk = 0.0033223 k( 236) = ( 0.2272727 0.5000000 0.2272727), wk = 0.0033223 k( 237) = ( 0.2181818 0.5000000 0.2181818), wk = 0.0033223 k( 238) = ( 0.2090909 0.5000000 0.2090909), wk = 0.0033223 k( 239) = ( 0.2000000 0.5000000 0.2000000), wk = 0.0033223 k( 240) = ( 0.1909091 0.5000000 0.1909091), wk = 0.0033223 k( 241) = ( 0.1818182 0.5000000 0.1818182), wk = 0.0033223 k( 242) = ( 0.1727273 0.5000000 0.1727273), wk = 0.0033223 k( 243) = ( 0.1636364 0.5000000 0.1636364), wk = 0.0033223 k( 244) = ( 0.1545455 0.5000000 0.1545455), wk = 0.0033223 k( 245) = ( 0.1454545 0.5000000 0.1454545), wk = 0.0033223 k( 246) = ( 0.1363636 0.5000000 0.1363636), wk = 0.0033223 k( 247) = ( 0.1272727 0.5000000 0.1272727), wk = 0.0033223 k( 248) = ( 0.1181818 0.5000000 0.1181818), wk = 0.0033223 k( 249) = ( 0.1090909 0.5000000 0.1090909), wk = 0.0033223 k( 250) = ( 0.1000000 0.5000000 0.1000000), wk = 0.0033223 k( 251) = ( 0.0909091 0.5000000 0.0909091), wk = 0.0033223 k( 252) = ( 0.0818182 0.5000000 0.0818182), wk = 0.0033223 k( 253) = ( 0.0727273 0.5000000 0.0727273), wk = 0.0033223 k( 254) = ( 0.0636364 0.5000000 0.0636364), wk = 0.0033223 k( 255) = ( 0.0545455 0.5000000 0.0545455), wk = 0.0033223 k( 256) = ( 0.0454546 0.5000000 0.0454546), wk = 0.0033223 k( 257) = ( 0.0363636 0.5000000 0.0363636), wk = 0.0033223 k( 258) = ( 0.0272727 0.5000000 0.0272727), wk = 0.0033223 k( 259) = ( 0.0181818 0.5000000 0.0181818), wk = 0.0033223 k( 260) = ( 0.0090909 0.5000000 0.0090909), wk = 0.0033223 k( 261) = ( 0.0000000 0.5000000 0.0000000), wk = 0.0033223 k( 262) = ( 0.5000000 0.5000000 0.0000000), wk = 0.0033223 k( 263) = ( 0.5000000 0.5000000 0.0128205), wk = 0.0033223 k( 264) = ( 0.5000000 0.5000000 0.0256410), wk = 0.0033223 k( 265) = ( 0.5000000 0.5000000 0.0384615), wk = 0.0033223 k( 266) = ( 0.5000000 0.5000000 0.0512821), wk = 0.0033223 k( 267) = ( 0.5000000 0.5000000 0.0641026), wk = 0.0033223 k( 268) = ( 0.5000000 0.5000000 0.0769231), wk = 0.0033223 k( 269) = ( 0.5000000 0.5000000 0.0897436), wk = 0.0033223 k( 270) = ( 0.5000000 0.5000000 0.1025641), wk = 0.0033223 k( 271) = ( 0.5000000 0.5000000 0.1153846), wk = 0.0033223 k( 272) = ( 0.5000000 0.5000000 0.1282051), wk = 0.0033223 k( 273) = ( 0.5000000 0.5000000 0.1410256), wk = 0.0033223 k( 274) = ( 0.5000000 0.5000000 0.1538461), wk = 0.0033223 k( 275) = ( 0.5000000 0.5000000 0.1666667), wk = 0.0033223 k( 276) = ( 0.5000000 0.5000000 0.1794872), wk = 0.0033223 k( 277) = ( 0.5000000 0.5000000 0.1923077), wk = 0.0033223 k( 278) = ( 0.5000000 0.5000000 0.2051282), wk = 0.0033223 k( 279) = ( 0.5000000 0.5000000 0.2179487), wk = 0.0033223 k( 280) = ( 0.5000000 0.5000000 0.2307692), wk = 0.0033223 k( 281) = ( 0.5000000 0.5000000 0.2435897), wk = 0.0033223 k( 282) = ( 0.5000000 0.5000000 0.2564103), wk = 0.0033223 k( 283) = ( 0.5000000 0.5000000 0.2692308), wk = 0.0033223 k( 284) = ( 0.5000000 0.5000000 0.2820513), wk = 0.0033223 k( 285) = ( 0.5000000 0.5000000 0.2948718), wk = 0.0033223 k( 286) = ( 0.5000000 0.5000000 0.3076923), wk = 0.0033223 k( 287) = ( 0.5000000 0.5000000 0.3205128), wk = 0.0033223 k( 288) = ( 0.5000000 0.5000000 0.3333333), wk = 0.0033223 k( 289) = ( 0.5000000 0.5000000 0.3461538), wk = 0.0033223 k( 290) = ( 0.5000000 0.5000000 0.3589744), wk = 0.0033223 k( 291) = ( 0.5000000 0.5000000 0.3717949), wk = 0.0033223 k( 292) = ( 0.5000000 0.5000000 0.3846154), wk = 0.0033223 k( 293) = ( 0.5000000 0.5000000 0.3974359), wk = 0.0033223 k( 294) = ( 0.5000000 0.5000000 0.4102564), wk = 0.0033223 k( 295) = ( 0.5000000 0.5000000 0.4230769), wk = 0.0033223 k( 296) = ( 0.5000000 0.5000000 0.4358974), wk = 0.0033223 k( 297) = ( 0.5000000 0.5000000 0.4487179), wk = 0.0033223 k( 298) = ( 0.5000000 0.5000000 0.4615385), wk = 0.0033223 k( 299) = ( 0.5000000 0.5000000 0.4743590), wk = 0.0033223 k( 300) = ( 0.5000000 0.5000000 0.4871795), wk = 0.0033223 k( 301) = ( 0.5000000 0.5000000 0.5000000), wk = 0.0033223 Dense grid: 43819 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 21247 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 166, 50) NL pseudopotentials 0.14 Mb ( 83, 111) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1217) G-vector shells 0.00 Mb ( 294) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 166, 200) Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.17 Mb ( 111, 2, 50) Check: negative/imaginary core charge= -0.000003 0.000000 The potential is recalculated from file : ./BaMoO3.save/charge-density.dat Starting wfc are 54 randomized atomic wfcs Band Structure Calculation Davidson diagonalization with overlap Computing kpt #: 1 total cpu time spent up to now is 2.6 secs Computing kpt #: 2 total cpu time spent up to now is 2.9 secs Computing kpt #: 3 total cpu time spent up to now is 3.2 secs Computing kpt #: 4 total cpu time spent up to now is 3.5 secs Computing kpt #: 5 total cpu time spent up to now is 3.7 secs Computing kpt #: 6 total cpu time spent up to now is 4.0 secs Computing kpt #: 7 total cpu time spent up to now is 4.3 secs Computing kpt #: 8 total cpu time spent up to now is 4.6 secs Computing kpt #: 9 total cpu time spent up to now is 4.9 secs Computing kpt #: 10 total cpu time spent up to now is 5.2 secs Computing kpt #: 11 total cpu time spent up to now is 5.5 secs Computing kpt #: 12 total cpu time spent up to now is 5.8 secs Computing kpt #: 13 total cpu time spent up to now is 6.2 secs Computing kpt #: 14 total cpu time spent up to now is 6.5 secs Computing kpt #: 15 total cpu time spent up to now is 6.8 secs Computing kpt #: 16 total cpu time spent up to now is 7.2 secs Computing kpt #: 17 total cpu time spent up to now is 7.5 secs Computing kpt #: 18 total cpu time spent up to now is 7.9 secs Computing kpt #: 19 total cpu time spent up to now is 8.2 secs Computing kpt #: 20 total cpu time spent up to now is 8.5 secs Computing kpt #: 21 total cpu time spent up to now is 8.9 secs Computing kpt #: 22 total cpu time spent up to now is 9.2 secs Computing kpt #: 23 total cpu time spent up to now is 9.5 secs Computing kpt #: 24 total cpu time spent up to now is 9.9 secs Computing kpt #: 25 total cpu time spent up to now is 10.2 secs Computing kpt #: 26 total cpu time spent up to now is 10.6 secs Computing kpt #: 27 total cpu time spent up to now is 10.9 secs Computing kpt #: 28 total cpu time spent up to now is 11.2 secs Computing kpt #: 29 total cpu time spent up to now is 11.6 secs Computing kpt #: 30 total cpu time spent up to now is 11.9 secs Computing kpt #: 31 total cpu time spent up to now is 12.3 secs Computing kpt #: 32 total cpu time spent up to now is 12.6 secs Computing kpt #: 33 total cpu time spent up to now is 13.0 secs Computing kpt #: 34 total cpu time spent up to now is 13.3 secs Computing kpt #: 35 total cpu time spent up to now is 13.7 secs Computing kpt #: 36 total cpu time spent up to now is 14.0 secs Computing kpt #: 37 total cpu time spent up to now is 14.4 secs Computing kpt #: 38 total cpu time spent up to now is 14.8 secs Computing kpt #: 39 total cpu time spent up to now is 15.1 secs Computing kpt #: 40 total cpu time spent up to now is 15.5 secs Computing kpt #: 41 total cpu time spent up to now is 15.9 secs Computing kpt #: 42 total cpu time spent up to now is 16.3 secs Computing kpt #: 43 total cpu time spent up to now is 16.7 secs Computing kpt #: 44 total cpu time spent up to now is 17.0 secs Computing kpt #: 45 total cpu time spent up to now is 17.4 secs Computing kpt #: 46 total cpu time spent up to now is 17.8 secs Computing kpt #: 47 total cpu time spent up to now is 18.3 secs Computing kpt #: 48 total cpu time spent up to now is 18.7 secs Computing kpt #: 49 total cpu time spent up to now is 19.1 secs Computing kpt #: 50 total cpu time spent up to now is 19.5 secs Computing kpt #: 51 total cpu time spent up to now is 19.8 secs Computing kpt #: 52 total cpu time spent up to now is 20.1 secs Computing kpt #: 53 total cpu time spent up to now is 20.5 secs Computing kpt #: 54 total cpu time spent up to now is 20.8 secs Computing kpt #: 55 total cpu time spent up to now is 21.1 secs Computing kpt #: 56 total cpu time spent up to now is 21.4 secs Computing kpt #: 57 total cpu time spent up to now is 21.8 secs Computing kpt #: 58 total cpu time spent up to now is 22.1 secs Computing kpt #: 59 total cpu time spent up to now is 22.4 secs Computing kpt #: 60 total cpu time spent up to now is 22.7 secs Computing kpt #: 61 total cpu time spent up to now is 23.0 secs Computing kpt #: 62 total cpu time spent up to now is 23.3 secs Computing kpt #: 63 total cpu time spent up to now is 23.6 secs Computing kpt #: 64 total cpu time spent up to now is 23.9 secs Computing kpt #: 65 total cpu time spent up to now is 24.2 secs Computing kpt #: 66 total cpu time spent up to now is 24.5 secs Computing kpt #: 67 total cpu time spent up to now is 24.8 secs Computing kpt #: 68 total cpu time spent up to now is 25.2 secs Computing kpt #: 69 total cpu time spent up to now is 25.5 secs Computing kpt #: 70 total cpu time spent up to now is 25.8 secs Computing kpt #: 71 total cpu time spent up to now is 26.2 secs Computing kpt #: 72 total cpu time spent up to now is 26.6 secs Computing kpt #: 73 total cpu time spent up to now is 26.9 secs Computing kpt #: 74 total cpu time spent up to now is 27.3 secs Computing kpt #: 75 total cpu time spent up to now is 27.6 secs Computing kpt #: 76 total cpu time spent up to now is 28.0 secs Computing kpt #: 77 total cpu time spent up to now is 28.3 secs Computing kpt #: 78 total cpu time spent up to now is 28.7 secs Computing kpt #: 79 total cpu time spent up to now is 29.1 secs Computing kpt #: 80 total cpu time spent up to now is 29.4 secs Computing kpt #: 81 total cpu time spent up to now is 29.8 secs Computing kpt #: 82 total cpu time spent up to now is 30.1 secs Computing kpt #: 83 total cpu time spent up to now is 30.5 secs Computing kpt #: 84 total cpu time spent up to now is 30.9 secs Computing kpt #: 85 total cpu time spent up to now is 31.2 secs Computing kpt #: 86 total cpu time spent up to now is 31.6 secs Computing kpt #: 87 total cpu time spent up to now is 32.0 secs Computing kpt #: 88 total cpu time spent up to now is 32.3 secs Computing kpt #: 89 total cpu time spent up to now is 32.7 secs Computing kpt #: 90 total cpu time spent up to now is 33.0 secs Computing kpt #: 91 total cpu time spent up to now is 33.4 secs Computing kpt #: 92 total cpu time spent up to now is 33.7 secs Computing kpt #: 93 total cpu time spent up to now is 34.0 secs Computing kpt #: 94 total cpu time spent up to now is 34.4 secs Computing kpt #: 95 total cpu time spent up to now is 34.7 secs Computing kpt #: 96 total cpu time spent up to now is 35.0 secs Computing kpt #: 97 total cpu time spent up to now is 35.4 secs Computing kpt #: 98 total cpu time spent up to now is 35.7 secs Computing kpt #: 99 total cpu time spent up to now is 36.0 secs Computing kpt #: 100 total cpu time spent up to now is 36.3 secs Computing kpt #: 101 total cpu time spent up to now is 36.7 secs Computing kpt #: 102 total cpu time spent up to now is 37.0 secs Computing kpt #: 103 total cpu time spent up to now is 37.3 secs Computing kpt #: 104 total cpu time spent up to now is 37.6 secs Computing kpt #: 105 total cpu time spent up to now is 38.0 secs Computing kpt #: 106 total cpu time spent up to now is 38.3 secs Computing kpt #: 107 total cpu time spent up to now is 38.6 secs Computing kpt #: 108 total cpu time spent up to now is 38.9 secs Computing kpt #: 109 total cpu time spent up to now is 39.3 secs Computing kpt #: 110 total cpu time spent up to now is 39.6 secs Computing kpt #: 111 total cpu time spent up to now is 39.9 secs Computing kpt #: 112 total cpu time spent up to now is 40.3 secs Computing kpt #: 113 total cpu time spent up to now is 40.6 secs Computing kpt #: 114 total cpu time spent up to now is 40.9 secs Computing kpt #: 115 total cpu time spent up to now is 41.3 secs Computing kpt #: 116 total cpu time spent up to now is 41.6 secs Computing kpt #: 117 total cpu time spent up to now is 41.9 secs Computing kpt #: 118 total cpu time spent up to now is 42.3 secs Computing kpt #: 119 total cpu time spent up to now is 42.6 secs Computing kpt #: 120 total cpu time spent up to now is 42.9 secs Computing kpt #: 121 total cpu time spent up to now is 43.3 secs Computing kpt #: 122 total cpu time spent up to now is 43.6 secs Computing kpt #: 123 total cpu time spent up to now is 43.9 secs Computing kpt #: 124 total cpu time spent up to now is 44.2 secs Computing kpt #: 125 total cpu time spent up to now is 44.5 secs Computing kpt #: 126 total cpu time spent up to now is 44.8 secs Computing kpt #: 127 total cpu time spent up to now is 45.1 secs Computing kpt #: 128 total cpu time spent up to now is 45.4 secs Computing kpt #: 129 total cpu time spent up to now is 45.7 secs Computing kpt #: 130 total cpu time spent up to now is 46.0 secs Computing kpt #: 131 total cpu time spent up to now is 46.3 secs Computing kpt #: 132 total cpu time spent up to now is 46.6 secs Computing kpt #: 133 total cpu time spent up to now is 46.9 secs Computing kpt #: 134 total cpu time spent up to now is 47.2 secs Computing kpt #: 135 total cpu time spent up to now is 47.4 secs Computing kpt #: 136 total cpu time spent up to now is 47.7 secs Computing kpt #: 137 total cpu time spent up to now is 48.0 secs Computing kpt #: 138 total cpu time spent up to now is 48.3 secs Computing kpt #: 139 total cpu time spent up to now is 48.6 secs Computing kpt #: 140 total cpu time spent up to now is 48.9 secs Computing kpt #: 141 total cpu time spent up to now is 49.2 secs Computing kpt #: 142 total cpu time spent up to now is 49.5 secs Computing kpt #: 143 total cpu time spent up to now is 49.8 secs Computing kpt #: 144 total cpu time spent up to now is 50.1 secs Computing kpt #: 145 total cpu time spent up to now is 50.4 secs Computing kpt #: 146 total cpu time spent up to now is 50.6 secs Computing kpt #: 147 total cpu time spent up to now is 50.9 secs Computing kpt #: 148 total cpu time spent up to now is 51.2 secs Computing kpt #: 149 total cpu time spent up to now is 51.5 secs Computing kpt #: 150 total cpu time spent up to now is 51.8 secs Computing kpt #: 151 total cpu time spent up to now is 52.1 secs Computing kpt #: 152 total cpu time spent up to now is 52.3 secs Computing kpt #: 153 total cpu time spent up to now is 52.6 secs Computing kpt #: 154 total cpu time spent up to now is 52.9 secs Computing kpt #: 155 total cpu time spent up to now is 53.2 secs Computing kpt #: 156 total cpu time spent up to now is 53.5 secs Computing kpt #: 157 total cpu time spent up to now is 53.8 secs Computing kpt #: 158 total cpu time spent up to now is 54.1 secs Computing kpt #: 159 total cpu time spent up to now is 54.4 secs Computing kpt #: 160 total cpu time spent up to now is 54.7 secs Computing kpt #: 161 total cpu time spent up to now is 55.0 secs Computing kpt #: 162 total cpu time spent up to now is 55.3 secs Computing kpt #: 163 total cpu time spent up to now is 55.6 secs Computing kpt #: 164 total cpu time spent up to now is 56.0 secs Computing kpt #: 165 total cpu time spent up to now is 56.3 secs Computing kpt #: 166 total cpu time spent up to now is 56.6 secs Computing kpt #: 167 total cpu time spent up to now is 56.9 secs Computing kpt #: 168 total cpu time spent up to now is 57.3 secs Computing kpt #: 169 total cpu time spent up to now is 57.6 secs Computing kpt #: 170 total cpu time spent up to now is 57.9 secs Computing kpt #: 171 total cpu time spent up to now is 58.2 secs Computing kpt #: 172 total cpu time spent up to now is 58.6 secs Computing kpt #: 173 total cpu time spent up to now is 58.9 secs Computing kpt #: 174 total cpu time spent up to now is 59.2 secs Computing kpt #: 175 total cpu time spent up to now is 59.6 secs Computing kpt #: 176 total cpu time spent up to now is 59.9 secs Computing kpt #: 177 total cpu time spent up to now is 60.3 secs Computing kpt #: 178 total cpu time spent up to now is 60.6 secs Computing kpt #: 179 total cpu time spent up to now is 61.0 secs Computing kpt #: 180 total cpu time spent up to now is 61.3 secs Computing kpt #: 181 total cpu time spent up to now is 61.7 secs Computing kpt #: 182 total cpu time spent up to now is 62.0 secs Computing kpt #: 183 total cpu time spent up to now is 62.3 secs Computing kpt #: 184 total cpu time spent up to now is 62.6 secs Computing kpt #: 185 total cpu time spent up to now is 63.0 secs Computing kpt #: 186 total cpu time spent up to now is 63.3 secs Computing kpt #: 187 total cpu time spent up to now is 63.6 secs Computing kpt #: 188 total cpu time spent up to now is 63.9 secs Computing kpt #: 189 total cpu time spent up to now is 64.2 secs Computing kpt #: 190 total cpu time spent up to now is 64.5 secs Computing kpt #: 191 total cpu time spent up to now is 64.9 secs Computing kpt #: 192 total cpu time spent up to now is 65.2 secs Computing kpt #: 193 total cpu time spent up to now is 65.5 secs Computing kpt #: 194 total cpu time spent up to now is 65.8 secs Computing kpt #: 195 total cpu time spent up to now is 66.1 secs Computing kpt #: 196 total cpu time spent up to now is 66.5 secs Computing kpt #: 197 total cpu time spent up to now is 66.8 secs Computing kpt #: 198 total cpu time spent up to now is 67.1 secs Computing kpt #: 199 total cpu time spent up to now is 67.4 secs Computing kpt #: 200 total cpu time spent up to now is 67.8 secs Computing kpt #: 201 total cpu time spent up to now is 68.1 secs Computing kpt #: 202 total cpu time spent up to now is 68.4 secs Computing kpt #: 203 total cpu time spent up to now is 68.7 secs Computing kpt #: 204 total cpu time spent up to now is 69.1 secs Computing kpt #: 205 total cpu time spent up to now is 69.4 secs Computing kpt #: 206 total cpu time spent up to now is 69.7 secs Computing kpt #: 207 total cpu time spent up to now is 70.1 secs Computing kpt #: 208 total cpu time spent up to now is 70.4 secs Computing kpt #: 209 total cpu time spent up to now is 70.7 secs Computing kpt #: 210 total cpu time spent up to now is 71.1 secs Computing kpt #: 211 total cpu time spent up to now is 71.4 secs Computing kpt #: 212 total cpu time spent up to now is 71.7 secs Computing kpt #: 213 total cpu time spent up to now is 72.0 secs Computing kpt #: 214 total cpu time spent up to now is 72.4 secs Computing kpt #: 215 total cpu time spent up to now is 72.7 secs Computing kpt #: 216 total cpu time spent up to now is 73.0 secs Computing kpt #: 217 total cpu time spent up to now is 73.3 secs Computing kpt #: 218 total cpu time spent up to now is 73.7 secs Computing kpt #: 219 total cpu time spent up to now is 74.0 secs Computing kpt #: 220 total cpu time spent up to now is 74.3 secs Computing kpt #: 221 total cpu time spent up to now is 74.6 secs Computing kpt #: 222 total cpu time spent up to now is 74.9 secs Computing kpt #: 223 total cpu time spent up to now is 75.2 secs Computing kpt #: 224 total cpu time spent up to now is 75.5 secs Computing kpt #: 225 total cpu time spent up to now is 75.9 secs Computing kpt #: 226 total cpu time spent up to now is 76.2 secs Computing kpt #: 227 total cpu time spent up to now is 76.5 secs Computing kpt #: 228 total cpu time spent up to now is 76.8 secs Computing kpt #: 229 total cpu time spent up to now is 77.2 secs Computing kpt #: 230 total cpu time spent up to now is 77.5 secs Computing kpt #: 231 total cpu time spent up to now is 77.9 secs Computing kpt #: 232 total cpu time spent up to now is 78.2 secs Computing kpt #: 233 total cpu time spent up to now is 78.6 secs Computing kpt #: 234 total cpu time spent up to now is 79.0 secs Computing kpt #: 235 total cpu time spent up to now is 79.4 secs Computing kpt #: 236 total cpu time spent up to now is 79.7 secs Computing kpt #: 237 total cpu time spent up to now is 80.1 secs Computing kpt #: 238 total cpu time spent up to now is 80.5 secs Computing kpt #: 239 total cpu time spent up to now is 80.9 secs Computing kpt #: 240 total cpu time spent up to now is 81.3 secs Computing kpt #: 241 total cpu time spent up to now is 81.6 secs Computing kpt #: 242 total cpu time spent up to now is 82.0 secs Computing kpt #: 243 total cpu time spent up to now is 82.3 secs Computing kpt #: 244 total cpu time spent up to now is 82.7 secs Computing kpt #: 245 total cpu time spent up to now is 83.0 secs Computing kpt #: 246 total cpu time spent up to now is 83.3 secs Computing kpt #: 247 total cpu time spent up to now is 83.7 secs Computing kpt #: 248 total cpu time spent up to now is 84.0 secs Computing kpt #: 249 total cpu time spent up to now is 84.4 secs Computing kpt #: 250 total cpu time spent up to now is 84.7 secs Computing kpt #: 251 total cpu time spent up to now is 85.1 secs Computing kpt #: 252 total cpu time spent up to now is 85.4 secs Computing kpt #: 253 total cpu time spent up to now is 85.7 secs Computing kpt #: 254 total cpu time spent up to now is 86.1 secs Computing kpt #: 255 total cpu time spent up to now is 86.4 secs Computing kpt #: 256 total cpu time spent up to now is 86.8 secs Computing kpt #: 257 total cpu time spent up to now is 87.1 secs Computing kpt #: 258 total cpu time spent up to now is 87.5 secs Computing kpt #: 259 total cpu time spent up to now is 87.8 secs Computing kpt #: 260 total cpu time spent up to now is 88.2 secs Computing kpt #: 261 total cpu time spent up to now is 88.5 secs Computing kpt #: 262 total cpu time spent up to now is 88.9 secs Computing kpt #: 263 total cpu time spent up to now is 89.3 secs Computing kpt #: 264 total cpu time spent up to now is 89.6 secs Computing kpt #: 265 total cpu time spent up to now is 90.0 secs Computing kpt #: 266 total cpu time spent up to now is 90.4 secs Computing kpt #: 267 total cpu time spent up to now is 90.7 secs Computing kpt #: 268 total cpu time spent up to now is 91.1 secs Computing kpt #: 269 total cpu time spent up to now is 91.5 secs Computing kpt #: 270 total cpu time spent up to now is 91.8 secs Computing kpt #: 271 total cpu time spent up to now is 92.2 secs Computing kpt #: 272 total cpu time spent up to now is 92.5 secs Computing kpt #: 273 total cpu time spent up to now is 92.9 secs Computing kpt #: 274 total cpu time spent up to now is 93.2 secs Computing kpt #: 275 total cpu time spent up to now is 93.6 secs Computing kpt #: 276 total cpu time spent up to now is 94.0 secs Computing kpt #: 277 total cpu time spent up to now is 94.3 secs Computing kpt #: 278 total cpu time spent up to now is 94.7 secs Computing kpt #: 279 total cpu time spent up to now is 95.1 secs Computing kpt #: 280 total cpu time spent up to now is 95.5 secs Computing kpt #: 281 total cpu time spent up to now is 95.8 secs Computing kpt #: 282 total cpu time spent up to now is 96.2 secs Computing kpt #: 283 total cpu time spent up to now is 96.6 secs Computing kpt #: 284 total cpu time spent up to now is 96.9 secs Computing kpt #: 285 total cpu time spent up to now is 97.2 secs Computing kpt #: 286 total cpu time spent up to now is 97.6 secs Computing kpt #: 287 total cpu time spent up to now is 97.9 secs Computing kpt #: 288 total cpu time spent up to now is 98.3 secs Computing kpt #: 289 total cpu time spent up to now is 98.6 secs Computing kpt #: 290 total cpu time spent up to now is 98.9 secs Computing kpt #: 291 total cpu time spent up to now is 99.3 secs Computing kpt #: 292 total cpu time spent up to now is 99.6 secs Computing kpt #: 293 total cpu time spent up to now is 99.9 secs Computing kpt #: 294 total cpu time spent up to now is 100.3 secs Computing kpt #: 295 total cpu time spent up to now is 100.6 secs Computing kpt #: 296 total cpu time spent up to now is 100.9 secs Computing kpt #: 297 total cpu time spent up to now is 101.3 secs Computing kpt #: 298 total cpu time spent up to now is 101.6 secs Computing kpt #: 299 total cpu time spent up to now is 102.0 secs Computing kpt #: 300 total cpu time spent up to now is 102.3 secs Computing kpt #: 301 total cpu time spent up to now is 102.6 secs ethr = 2.38E-08, avg # of iterations = 18.8 total cpu time spent up to now is 102.6 secs End of band structure calculation k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -48.2587 -48.2587 -24.0994 -24.0994 -21.6199 -21.6199 -21.6199 -21.6199 -13.3925 -13.3925 -5.6431 -5.6431 -5.2147 -5.2147 -5.2147 -5.2147 0.0595 0.0595 1.9916 1.9916 1.9916 1.9916 8.9471 8.9471 9.3092 9.3092 9.3092 9.3092 10.0915 10.0915 10.0915 10.0915 10.1070 10.1070 10.8213 10.8213 10.9736 10.9736 10.9736 10.9736 12.5064 12.5064 12.5064 12.5064 12.6377 12.6377 16.0078 16.0078 16.0078 16.0078 k = 0.0000 0.0128-0.0000 ( 2621 PWs) bands (ev): -48.2589 -48.2589 -24.0996 -24.0996 -21.6201 -21.6201 -21.6199 -21.6199 -13.3923 -13.3923 -5.6430 -5.6430 -5.2146 -5.2146 -5.2142 -5.2142 0.0598 0.0598 1.9919 1.9919 1.9921 1.9921 8.9456 8.9456 9.3061 9.3061 9.3086 9.3086 10.0885 10.0885 10.0896 10.0896 10.1045 10.1045 10.8184 10.8184 10.9691 10.9691 10.9718 10.9718 12.5085 12.5085 12.5122 12.5122 12.6417 12.6417 16.0078 16.0078 16.0152 16.0152 k = 0.0000 0.0256-0.0000 ( 2633 PWs) bands (ev): -48.2590 -48.2590 -24.0997 -24.0997 -21.6204 -21.6204 -21.6200 -21.6200 -13.3918 -13.3918 -5.6428 -5.6428 -5.2145 -5.2145 -5.2129 -5.2129 0.0607 0.0607 1.9926 1.9926 1.9933 1.9933 8.9410 8.9410 9.2968 9.2968 9.3070 9.3070 10.0794 10.0794 10.0833 10.0833 10.0978 10.0978 10.8095 10.8095 10.9562 10.9562 10.9664 10.9664 12.5141 12.5141 12.5297 12.5297 12.6539 12.6539 16.0080 16.0080 16.0372 16.0372 k = 0.0000 0.0385-0.0000 ( 2649 PWs) bands (ev): -48.2592 -48.2592 -24.0999 -24.0999 -21.6209 -21.6209 -21.6201 -21.6201 -13.3910 -13.3910 -5.6425 -5.6425 -5.2143 -5.2143 -5.2106 -5.2106 0.0622 0.0622 1.9937 1.9937 1.9955 1.9955 8.9329 8.9329 9.2818 9.2818 9.3043 9.3043 10.0645 10.0645 10.0716 10.0716 10.0880 10.0880 10.7942 10.7942 10.9361 10.9361 10.9577 10.9577 12.5219 12.5219 12.5582 12.5582 12.6756 12.6756 16.0082 16.0082 16.0734 16.0734 k = 0.0000 0.0513-0.0000 ( 2649 PWs) bands (ev): -48.2592 -48.2592 -24.1001 -24.1001 -21.6215 -21.6215 -21.6200 -21.6200 -13.3897 -13.3897 -5.6422 -5.6422 -5.2139 -5.2139 -5.2073 -5.2073 0.0642 0.0642 1.9953 1.9953 1.9984 1.9984 8.9210 8.9210 9.2616 9.2616 9.3006 9.3006 10.0441 10.0441 10.0536 10.0536 10.0766 10.0766 10.7720 10.7720 10.9107 10.9107 10.9462 10.9462 12.5301 12.5301 12.5970 12.5970 12.7076 12.7076 16.0085 16.0085 16.1227 16.1227 k = 0.0000 0.0641-0.0000 ( 2645 PWs) bands (ev): -48.2591 -48.2591 -24.1003 -24.1003 -21.6222 -21.6222 -21.6200 -21.6200 -13.3882 -13.3882 -5.6421 -5.6421 -5.2135 -5.2135 -5.2028 -5.2028 0.0669 0.0669 1.9973 1.9973 2.0022 2.0022 8.9044 8.9044 9.2369 9.2369 9.2957 9.2957 10.0185 10.0185 10.0298 10.0298 10.0633 10.0633 10.7418 10.7418 10.8826 10.8826 10.9323 10.9323 12.5379 12.5379 12.6453 12.6453 12.7499 12.7499 16.0089 16.0089 16.1840 16.1840 k = 0.0000 0.0769-0.0000 ( 2637 PWs) bands (ev): -48.2590 -48.2590 -24.1005 -24.1005 -21.6230 -21.6230 -21.6199 -21.6199 -13.3863 -13.3863 -5.6423 -5.6423 -5.2130 -5.2130 -5.1970 -5.1970 0.0700 0.0700 1.9997 1.9997 2.0068 2.0068 8.8820 8.8820 9.2090 9.2090 9.2897 9.2897 9.9882 9.9882 10.0012 10.0012 10.0480 10.0480 10.7030 10.7030 10.8544 10.8544 10.9164 10.9164 12.5451 12.5451 12.7021 12.7021 12.8019 12.8019 16.0094 16.0094 16.2559 16.2559 k = 0.0000 0.0897-0.0000 ( 2653 PWs) bands (ev): -48.2592 -48.2592 -24.1009 -24.1009 -21.6242 -21.6242 -21.6199 -21.6199 -13.3841 -13.3841 -5.6430 -5.6430 -5.2124 -5.2124 -5.1897 -5.1897 0.0737 0.0737 2.0025 2.0025 2.0121 2.0121 8.8524 8.8524 9.1794 9.1794 9.2826 9.2826 9.9537 9.9537 9.9685 9.9685 10.0306 10.0306 10.6558 10.6558 10.8275 10.8275 10.8991 10.8991 12.5517 12.5517 12.7663 12.7663 12.8623 12.8623 16.0099 16.0099 16.3369 16.3369 k = 0.0000 0.1026-0.0000 ( 2653 PWs) bands (ev): -48.2592 -48.2592 -24.1012 -24.1012 -21.6253 -21.6253 -21.6199 -21.6199 -13.3817 -13.3817 -5.6444 -5.6444 -5.2117 -5.2117 -5.1808 -5.1808 0.0778 0.0778 2.0058 2.0058 2.0182 2.0182 8.8144 8.8144 9.1497 9.1497 9.2744 9.2744 9.9157 9.9157 9.9325 9.9325 10.0111 10.0111 10.6016 10.6016 10.8023 10.8023 10.8807 10.8807 12.5580 12.5580 12.8369 12.8369 12.9301 12.9301 16.0104 16.0104 16.4254 16.4254 k = 0.0000 0.1154-0.0000 ( 2649 PWs) bands (ev): -48.2591 -48.2591 -24.1016 -24.1016 -21.6266 -21.6266 -21.6198 -21.6198 -13.3789 -13.3789 -5.6465 -5.6465 -5.2110 -5.2110 -5.1701 -5.1701 0.0825 0.0825 2.0094 2.0094 2.0249 2.0249 8.7667 8.7667 9.1213 9.1213 9.2650 9.2650 9.8747 9.8747 9.8937 9.8937 9.9897 9.9897 10.5422 10.5422 10.7786 10.7786 10.8616 10.8616 12.5642 12.5642 12.9132 12.9132 13.0041 13.0041 16.0109 16.0109 16.5197 16.5197 k = 0.0000 0.1282-0.0000 ( 2661 PWs) bands (ev): -48.2592 -48.2592 -24.1021 -24.1021 -21.6281 -21.6281 -21.6198 -21.6198 -13.3759 -13.3759 -5.6495 -5.6495 -5.2102 -5.2102 -5.1575 -5.1575 0.0875 0.0875 2.0133 2.0133 2.0323 2.0323 8.7090 8.7090 9.0950 9.0950 9.2544 9.2544 9.8313 9.8313 9.8529 9.8529 9.9666 9.9666 10.4794 10.4794 10.7561 10.7561 10.8419 10.8419 12.5704 12.5704 12.9941 12.9941 13.0833 13.0833 16.0115 16.0115 16.6178 16.6178 k = 0.0000 0.1410-0.0000 ( 2657 PWs) bands (ev): -48.2591 -48.2591 -24.1025 -24.1025 -21.6296 -21.6296 -21.6197 -21.6197 -13.3726 -13.3726 -5.6536 -5.6536 -5.2093 -5.2093 -5.1431 -5.1431 0.0929 0.0929 2.0176 2.0176 2.0404 2.0404 8.6416 8.6416 9.0712 9.0712 9.2425 9.2425 9.7861 9.7861 9.8106 9.8106 9.9419 9.9419 10.4144 10.4144 10.7345 10.7345 10.8220 10.8220 12.5768 12.5768 13.0790 13.0790 13.1668 13.1668 16.0121 16.0121 16.7173 16.7173 k = 0.0000 0.1538-0.0000 ( 2653 PWs) bands (ev): -48.2591 -48.2591 -24.1030 -24.1030 -21.6312 -21.6312 -21.6196 -21.6196 -13.3691 -13.3691 -5.6587 -5.6587 -5.2083 -5.2083 -5.1267 -5.1267 0.0987 0.0987 2.0222 2.0222 2.0490 2.0490 8.5653 8.5653 9.0494 9.0494 9.2295 9.2295 9.7396 9.7396 9.7674 9.7674 9.9159 9.9159 10.3486 10.3486 10.7135 10.7135 10.8019 10.8019 12.5834 12.5834 13.1671 13.1671 13.2539 13.2539 16.0126 16.0126 16.8151 16.8151 k = 0.0000 0.1667-0.0000 ( 2653 PWs) bands (ev): -48.2590 -48.2590 -24.1035 -24.1035 -21.6330 -21.6330 -21.6195 -21.6195 -13.3654 -13.3654 -5.6649 -5.6649 -5.2073 -5.2073 -5.1083 -5.1083 0.1048 0.1048 2.0271 2.0271 2.0581 2.0581 8.4813 8.4813 9.0294 9.0294 9.2151 9.2151 9.6924 9.6924 9.7238 9.7238 9.8887 9.8887 10.2828 10.2828 10.6932 10.6932 10.7819 10.7819 12.5901 12.5901 13.2579 13.2579 13.3438 13.3438 16.0132 16.0132 16.8979 16.8979 k = 0.0000 0.1795-0.0000 ( 2653 PWs) bands (ev): -48.2590 -48.2590 -24.1041 -24.1041 -21.6348 -21.6348 -21.6193 -21.6193 -13.3615 -13.3615 -5.6722 -5.6722 -5.2063 -5.2063 -5.0881 -5.0881 0.1112 0.1112 2.0322 2.0322 2.0677 2.0677 8.3907 8.3907 9.0105 9.0105 9.1995 9.1995 9.6449 9.6449 9.6804 9.6804 9.8607 9.8607 10.2175 10.2175 10.6735 10.6735 10.7620 10.7620 12.5971 12.5971 13.3506 13.3506 13.4360 13.4360 16.0138 16.0138 16.9644 16.9644 k = 0.0000 0.1923-0.0000 ( 2661 PWs) bands (ev): -48.2591 -48.2591 -24.1047 -24.1047 -21.6367 -21.6367 -21.6193 -21.6193 -13.3574 -13.3574 -5.6804 -5.6804 -5.2052 -5.2052 -5.0662 -5.0662 0.1178 0.1178 2.0375 2.0375 2.0776 2.0776 8.2949 8.2949 8.9925 8.9925 9.1826 9.1826 9.5975 9.5975 9.6376 9.6376 9.8319 9.8319 10.1533 10.1533 10.6543 10.6543 10.7423 10.7423 12.6042 12.6042 13.4449 13.4449 13.5298 13.5298 16.0145 16.0145 17.0337 17.0337 k = 0.0000 0.2051-0.0000 ( 2669 PWs) bands (ev): -48.2591 -48.2591 -24.1053 -24.1053 -21.6386 -21.6386 -21.6192 -21.6192 -13.3532 -13.3532 -5.6896 -5.6896 -5.2040 -5.2040 -5.0427 -5.0427 0.1246 0.1246 2.0431 2.0431 2.0880 2.0880 8.1950 8.1950 8.9750 8.9750 9.1644 9.1644 9.5507 9.5507 9.5957 9.5957 9.8027 9.8027 10.0906 10.0906 10.6356 10.6356 10.7230 10.7230 12.6115 12.6115 13.5400 13.5400 13.6248 13.6248 16.0151 16.0151 17.1053 17.1053 k = 0.0000 0.2179-0.0000 ( 2669 PWs) bands (ev): -48.2591 -48.2591 -24.1059 -24.1059 -21.6406 -21.6406 -21.6190 -21.6190 -13.3489 -13.3489 -5.6996 -5.6996 -5.2029 -5.2029 -5.0177 -5.0177 0.1315 0.1315 2.0487 2.0487 2.0986 2.0986 8.0922 8.0922 8.9577 8.9577 9.1450 9.1450 9.5046 9.5046 9.5551 9.5551 9.7731 9.7731 10.0295 10.0295 10.6175 10.6175 10.7041 10.7041 12.6189 12.6189 13.6357 13.6357 13.7203 13.7203 16.0157 16.0157 17.1788 17.1788 k = 0.0000 0.2308-0.0000 ( 2669 PWs) bands (ev): -48.2591 -48.2591 -24.1065 -24.1065 -21.6426 -21.6426 -21.6189 -21.6189 -13.3445 -13.3445 -5.7103 -5.7103 -5.2017 -5.2017 -4.9915 -4.9915 0.1385 0.1385 2.0545 2.0545 2.1094 2.1094 7.9873 7.9873 8.9406 8.9406 9.1244 9.1244 9.4598 9.4598 9.5162 9.5162 9.7435 9.7435 9.9704 9.9704 10.6000 10.6000 10.6857 10.6857 12.6265 12.6265 13.7314 13.7314 13.8160 13.8160 16.0163 16.0163 17.2537 17.2537 k = 0.0000 0.2436-0.0000 ( 2669 PWs) bands (ev): -48.2590 -48.2590 -24.1071 -24.1071 -21.6446 -21.6446 -21.6188 -21.6188 -13.3401 -13.3401 -5.7215 -5.7215 -5.2005 -5.2005 -4.9643 -4.9643 0.1455 0.1455 2.0603 2.0603 2.1203 2.1203 7.8815 7.8815 8.9235 8.9235 9.1027 9.1027 9.4163 9.4163 9.4791 9.4791 9.7140 9.7140 9.9132 9.9132 10.5832 10.5832 10.6679 10.6679 12.6341 12.6341 13.8266 13.8266 13.9113 13.9113 16.0169 16.0169 17.3297 17.3297 k = 0.0000 0.2564-0.0000 ( 2669 PWs) bands (ev): -48.2590 -48.2590 -24.1077 -24.1077 -21.6467 -21.6467 -21.6187 -21.6187 -13.3357 -13.3357 -5.7332 -5.7332 -5.1993 -5.1993 -4.9363 -4.9363 0.1526 0.1526 2.0662 2.0662 2.1313 2.1313 7.7755 7.7755 8.9064 8.9064 9.0800 9.0800 9.3744 9.3744 9.4439 9.4439 9.6848 9.6848 9.8581 9.8581 10.5669 10.5669 10.6507 10.6507 12.6417 12.6417 13.9210 13.9210 14.0058 14.0058 16.0176 16.0176 17.4063 17.4063 k = 0.0000 0.2692-0.0000 ( 2669 PWs) bands (ev): -48.2589 -48.2589 -24.1083 -24.1083 -21.6487 -21.6487 -21.6186 -21.6186 -13.3312 -13.3312 -5.7452 -5.7452 -5.1981 -5.1981 -4.9077 -4.9077 0.1596 0.1596 2.0721 2.0721 2.1423 2.1423 7.6703 7.6703 8.8892 8.8892 9.0566 9.0566 9.3344 9.3344 9.4108 9.4108 9.6561 9.6561 9.8051 9.8051 10.5514 10.5514 10.6342 10.6342 12.6493 12.6493 14.0140 14.0140 14.0991 14.0991 16.0182 16.0182 17.4830 17.4830 k = 0.0000 0.2821-0.0000 ( 2677 PWs) bands (ev): -48.2590 -48.2590 -24.1090 -24.1090 -21.6507 -21.6507 -21.6185 -21.6185 -13.3268 -13.3268 -5.7573 -5.7573 -5.1970 -5.1970 -4.8788 -4.8788 0.1665 0.1665 2.0780 2.0780 2.1532 2.1532 7.5665 7.5665 8.8721 8.8721 9.0326 9.0326 9.2963 9.2963 9.3798 9.3798 9.6279 9.6279 9.7545 9.7545 10.5365 10.5365 10.6184 10.6184 12.6569 12.6569 14.1053 14.1053 14.1908 14.1908 16.0188 16.0188 17.5594 17.5594 k = 0.0000 0.2949-0.0000 ( 2677 PWs) bands (ev): -48.2590 -48.2590 -24.1096 -24.1096 -21.6526 -21.6526 -21.6184 -21.6184 -13.3225 -13.3225 -5.7695 -5.7695 -5.1958 -5.1958 -4.8499 -4.8499 0.1733 0.1733 2.0837 2.0837 2.1640 2.1640 7.4650 7.4650 8.8549 8.8549 9.0083 9.0083 9.2603 9.2603 9.3509 9.3509 9.6006 9.6006 9.7061 9.7061 10.5224 10.5224 10.6034 10.6034 12.6644 12.6644 14.1945 14.1945 14.2803 14.2803 16.0194 16.0194 17.6349 17.6349 k = 0.0000 0.3077-0.0000 ( 2677 PWs) bands (ev): -48.2589 -48.2589 -24.1102 -24.1102 -21.6546 -21.6546 -21.6183 -21.6183 -13.3182 -13.3182 -5.7816 -5.7816 -5.1947 -5.1947 -4.8210 -4.8210 0.1799 0.1799 2.0894 2.0894 2.1746 2.1746 7.3664 7.3664 8.8379 8.8379 8.9841 8.9841 9.2266 9.2266 9.3240 9.3240 9.5743 9.5743 9.6602 9.6602 10.5091 10.5091 10.5893 10.5893 12.6717 12.6717 14.2811 14.2811 14.3672 14.3672 16.0201 16.0201 17.7092 17.7092 k = 0.0000 0.3205-0.0000 ( 2669 PWs) bands (ev): -48.2588 -48.2588 -24.1107 -24.1107 -21.6564 -21.6564 -21.6181 -21.6181 -13.3141 -13.3141 -5.7934 -5.7934 -5.1936 -5.1936 -4.7926 -4.7926 0.1863 0.1863 2.0949 2.0949 2.1849 2.1849 7.2712 7.2712 8.8210 8.8210 8.9600 8.9600 9.1951 9.1951 9.2991 9.2991 9.5490 9.5490 9.6167 9.6167 10.4965 10.4965 10.5760 10.5760 12.6788 12.6788 14.3647 14.3647 14.4512 14.4512 16.0207 16.0207 17.7816 17.7816 k = 0.0000 0.3333-0.0000 ( 2677 PWs) bands (ev): -48.2588 -48.2588 -24.1113 -24.1113 -21.6582 -21.6582 -21.6180 -21.6180 -13.3101 -13.3101 -5.8050 -5.8050 -5.1925 -5.1925 -4.7649 -4.7649 0.1924 0.1924 2.1002 2.1002 2.1948 2.1948 7.1801 7.1801 8.8045 8.8045 8.9365 8.9365 9.1660 9.1660 9.2761 9.2761 9.5249 9.5249 9.5758 9.5758 10.4848 10.4848 10.5635 10.5635 12.6857 12.6857 14.4449 14.4449 14.5318 14.5318 16.0213 16.0213 17.8518 17.8518 k = 0.0000 0.3462-0.0000 ( 2669 PWs) bands (ev): -48.2587 -48.2587 -24.1118 -24.1118 -21.6598 -21.6598 -21.6179 -21.6179 -13.3063 -13.3063 -5.8161 -5.8161 -5.1915 -5.1915 -4.7380 -4.7380 0.1983 0.1983 2.1053 2.1053 2.2044 2.2044 7.0936 7.0936 8.7884 8.7884 8.9139 8.9139 9.1392 9.1392 9.2550 9.2550 9.5022 9.5022 9.5374 9.5374 10.4739 10.4739 10.5520 10.5520 12.6923 12.6923 14.5212 14.5212 14.6085 14.6085 16.0219 16.0219 17.9193 17.9193 k = 0.0000 0.3590-0.0000 ( 2661 PWs) bands (ev): -48.2586 -48.2586 -24.1123 -24.1123 -21.6614 -21.6614 -21.6178 -21.6178 -13.3027 -13.3027 -5.8267 -5.8267 -5.1905 -5.1905 -4.7123 -4.7123 0.2038 0.2038 2.1102 2.1102 2.2134 2.2134 7.0122 7.0122 8.7729 8.7729 8.8922 8.8922 9.1148 9.1148 9.2356 9.2356 9.4808 9.4808 9.5018 9.5018 10.4639 10.4639 10.5413 10.5413 12.6985 12.6985 14.5933 14.5933 14.6810 14.6810 16.0225 16.0225 17.9836 17.9836 k = 0.0000 0.3718-0.0000 ( 2653 PWs) bands (ev): -48.2585 -48.2585 -24.1127 -24.1127 -21.6628 -21.6628 -21.6177 -21.6177 -13.2993 -13.2993 -5.8367 -5.8367 -5.1896 -5.1896 -4.6879 -4.6879 0.2089 0.2089 2.1147 2.1147 2.2218 2.2218 6.9364 6.9364 8.7580 8.7580 8.8718 8.8718 9.0927 9.0927 9.2179 9.2179 9.4611 9.4611 9.4689 9.4689 10.4547 10.4547 10.5316 10.5316 12.7044 12.7044 14.6608 14.6608 14.7489 14.7489 16.0230 16.0230 18.0441 18.0441 k = 0.0000 0.3846-0.0000 ( 2653 PWs) bands (ev): -48.2584 -48.2584 -24.1131 -24.1131 -21.6642 -21.6642 -21.6176 -21.6176 -13.2961 -13.2961 -5.8460 -5.8460 -5.1888 -5.1888 -4.6651 -4.6651 0.2137 0.2137 2.1189 2.1189 2.2297 2.2297 6.8665 6.8665 8.7441 8.7441 8.8529 8.8529 9.0730 9.0730 9.2019 9.2019 9.4389 9.4389 9.4429 9.4429 10.4463 10.4463 10.5229 10.5229 12.7098 12.7098 14.7232 14.7232 14.8116 14.8116 16.0236 16.0236 18.1005 18.1005 k = 0.0000 0.3974-0.0000 ( 2657 PWs) bands (ev): -48.2585 -48.2585 -24.1135 -24.1135 -21.6655 -21.6655 -21.6175 -21.6175 -13.2933 -13.2933 -5.8546 -5.8546 -5.1880 -5.1880 -4.6441 -4.6441 0.2180 0.2180 2.1227 2.1227 2.2369 2.2369 6.8029 6.8029 8.7312 8.7312 8.8356 8.8356 9.0555 9.0555 9.1876 9.1876 9.4117 9.4117 9.4264 9.4264 10.4388 10.4388 10.5150 10.5150 12.7148 12.7148 14.7802 14.7802 14.8690 14.8690 16.0241 16.0241 18.1523 18.1523 k = 0.0000 0.4103-0.0000 ( 2658 PWs) bands (ev): -48.2584 -48.2584 -24.1139 -24.1139 -21.6666 -21.6666 -21.6175 -21.6175 -13.2907 -13.2907 -5.8623 -5.8623 -5.1873 -5.1873 -4.6250 -4.6250 0.2219 0.2219 2.1262 2.1262 2.2434 2.2434 6.7459 6.7459 8.7194 8.7194 8.8200 8.8200 9.0402 9.0402 9.1749 9.1749 9.3876 9.3876 9.4117 9.4117 10.4322 10.4322 10.5081 10.5081 12.7193 12.7193 14.8315 14.8315 14.9205 14.9205 16.0246 16.0246 18.1992 18.1992 k = 0.0000 0.4231-0.0000 ( 2658 PWs) bands (ev): -48.2584 -48.2584 -24.1142 -24.1142 -21.6676 -21.6676 -21.6174 -21.6174 -13.2884 -13.2884 -5.8691 -5.8691 -5.1868 -5.1868 -4.6081 -4.6081 0.2253 0.2253 2.1293 2.1293 2.2491 2.2491 6.6960 6.6960 8.7089 8.7089 8.8063 8.8063 9.0270 9.0270 9.1639 9.1639 9.3665 9.3665 9.3989 9.3989 10.4265 10.4265 10.5021 10.5021 12.7233 12.7233 14.8766 14.8766 14.9659 14.9659 16.0250 16.0250 18.2406 18.2406 k = 0.0000 0.4359-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1145 -24.1145 -21.6685 -21.6685 -21.6174 -21.6174 -13.2865 -13.2865 -5.8749 -5.8749 -5.1862 -5.1862 -4.5936 -4.5936 0.2282 0.2282 2.1319 2.1319 2.2540 2.2540 6.6533 6.6533 8.6998 8.6998 8.7946 8.7946 9.0160 9.0160 9.1546 9.1546 9.3486 9.3486 9.3879 9.3879 10.4217 10.4217 10.4970 10.4970 12.7267 12.7267 14.9154 14.9154 15.0049 15.0049 16.0254 16.0254 18.2763 18.2763 k = 0.0000 0.4487-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1148 -24.1148 -21.6692 -21.6692 -21.6174 -21.6174 -13.2849 -13.2849 -5.8798 -5.8798 -5.1858 -5.1858 -4.5815 -4.5815 0.2306 0.2306 2.1341 2.1341 2.2580 2.2580 6.6180 6.6180 8.6922 8.6922 8.7849 8.7849 9.0071 9.0071 9.1469 9.1469 9.3338 9.3338 9.3789 9.3789 10.4177 10.4177 10.4929 10.4929 12.7295 12.7295 14.9475 14.9475 15.0371 15.0371 16.0257 16.0257 18.3059 18.3059 k = 0.0000 0.4615-0.0000 ( 2674 PWs) bands (ev): -48.2586 -48.2586 -24.1150 -24.1150 -21.6698 -21.6698 -21.6174 -21.6174 -13.2836 -13.2836 -5.8836 -5.8836 -5.1855 -5.1855 -4.5719 -4.5719 0.2325 0.2325 2.1358 2.1358 2.2612 2.2612 6.5904 6.5904 8.6863 8.6863 8.7773 8.7773 9.0002 9.0002 9.1410 9.1410 9.3223 9.3223 9.3718 9.3718 10.4146 10.4146 10.4897 10.4897 12.7317 12.7317 14.9727 14.9727 15.0625 15.0625 16.0260 16.0260 18.3293 18.3293 k = 0.0000 0.4744-0.0000 ( 2670 PWs) bands (ev): -48.2585 -48.2585 -24.1151 -24.1151 -21.6702 -21.6702 -21.6173 -21.6173 -13.2827 -13.2827 -5.8863 -5.8863 -5.1853 -5.1853 -4.5650 -4.5650 0.2339 0.2339 2.1370 2.1370 2.2635 2.2635 6.5706 6.5706 8.6819 8.6819 8.7718 8.7718 8.9952 8.9952 9.1367 9.1367 9.3140 9.3140 9.3667 9.3667 10.4125 10.4125 10.4874 10.4874 12.7333 12.7333 14.9908 14.9908 15.0807 15.0807 16.0262 16.0262 18.3461 18.3461 k = 0.0000 0.4872-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1151 -24.1151 -21.6704 -21.6704 -21.6173 -21.6173 -13.2821 -13.2821 -5.8879 -5.8879 -5.1851 -5.1851 -4.5608 -4.5608 0.2347 0.2347 2.1377 2.1377 2.2649 2.2649 6.5586 6.5586 8.6793 8.6793 8.7685 8.7685 8.9923 8.9923 9.1341 9.1341 9.3090 9.3090 9.3637 9.3637 10.4111 10.4111 10.4860 10.4860 12.7343 12.7343 15.0017 15.0017 15.0917 15.0917 16.0263 16.0263 18.3562 18.3562 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1152 -24.1152 -21.6705 -21.6705 -21.6173 -21.6173 -13.2820 -13.2820 -5.8885 -5.8885 -5.1851 -5.1851 -4.5595 -4.5595 0.2350 0.2350 2.1380 2.1380 2.2654 2.2654 6.5546 6.5546 8.6784 8.6784 8.7674 8.7674 8.9913 8.9913 9.1333 9.1333 9.3074 9.3074 9.3626 9.3626 10.4107 10.4107 10.4855 10.4855 12.7346 12.7346 15.0054 15.0054 15.0954 15.0954 16.0264 16.0264 18.3596 18.3596 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1152 -24.1152 -21.6705 -21.6705 -21.6173 -21.6173 -13.2820 -13.2820 -5.8885 -5.8885 -5.1851 -5.1851 -4.5595 -4.5595 0.2350 0.2350 2.1380 2.1380 2.2654 2.2654 6.5546 6.5546 8.6784 8.6784 8.7674 8.7674 8.9913 8.9913 9.1333 9.1333 9.3074 9.3074 9.3626 9.3626 10.4107 10.4107 10.4855 10.4855 12.7346 12.7346 15.0054 15.0054 15.0954 15.0954 16.0264 16.0264 18.3596 18.3596 k = 0.0128 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1152 -24.1152 -21.6705 -21.6705 -21.6174 -21.6174 -13.2819 -13.2819 -5.8876 -5.8876 -5.1846 -5.1846 -4.5598 -4.5598 0.2348 0.2348 2.1379 2.1379 2.2648 2.2648 6.5545 6.5545 8.6774 8.6774 8.7665 8.7665 8.9778 8.9778 9.1144 9.1144 9.3283 9.3283 9.3743 9.3743 10.4070 10.4070 10.4816 10.4816 12.7397 12.7397 15.0056 15.0056 15.0956 15.0956 16.0317 16.0317 18.3615 18.3615 k = 0.0256 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1153 -24.1153 -21.6705 -21.6705 -21.6175 -21.6175 -13.2815 -13.2815 -5.8849 -5.8849 -5.1834 -5.1834 -4.5608 -4.5608 0.2344 0.2344 2.1377 2.1377 2.2631 2.2631 6.5539 6.5539 8.6744 8.6744 8.7638 8.7638 8.9353 8.9353 9.0856 9.0856 9.3488 9.3488 9.4255 9.4255 10.3961 10.3961 10.4699 10.4699 12.7548 12.7548 15.0062 15.0062 15.0963 15.0963 16.0477 16.0477 18.3669 18.3669 k = 0.0385 0.5000-0.0000 ( 2674 PWs) bands (ev): -48.2586 -48.2586 -24.1154 -24.1154 -21.6706 -21.6706 -21.6179 -21.6179 -13.2810 -13.2810 -5.8806 -5.8806 -5.1813 -5.1813 -4.5624 -4.5624 0.2336 0.2336 2.1374 2.1374 2.2603 2.2603 6.5530 6.5530 8.6689 8.6689 8.7591 8.7591 8.8699 8.8699 9.0651 9.0651 9.3606 9.3606 9.5005 9.5005 10.3778 10.3778 10.4515 10.4515 12.7795 12.7795 15.0072 15.0072 15.0975 15.0975 16.0738 16.0738 18.3760 18.3760 k = 0.0513 0.5000-0.0000 ( 2670 PWs) bands (ev): -48.2585 -48.2585 -24.1156 -24.1156 -21.6707 -21.6707 -21.6183 -21.6183 -13.2803 -13.2803 -5.8745 -5.8745 -5.1783 -5.1783 -4.5646 -4.5646 0.2325 0.2325 2.1368 2.1368 2.2565 2.2565 6.5517 6.5517 8.6601 8.6601 8.7524 8.7524 8.7938 8.7938 9.0491 9.0491 9.3733 9.3733 9.5820 9.5820 10.3526 10.3526 10.4277 10.4277 12.8135 12.8135 15.0087 15.0087 15.0993 15.0993 16.1091 16.1091 18.3886 18.3886 k = 0.0641 0.5000-0.0000 ( 2670 PWs) bands (ev): -48.2585 -48.2585 -24.1158 -24.1158 -21.6709 -21.6709 -21.6188 -21.6188 -13.2794 -13.2794 -5.8667 -5.8667 -5.1745 -5.1745 -4.5675 -4.5675 0.2311 0.2311 2.1361 2.1361 2.2517 2.2517 6.5502 6.5502 8.6451 8.6451 8.7155 8.7155 8.7442 8.7442 9.0336 9.0336 9.3885 9.3885 9.6654 9.6654 10.3210 10.3210 10.3997 10.3997 12.8560 12.8560 15.0106 15.0106 15.1016 15.1016 16.1525 16.1525 18.4047 18.4047 k = 0.0769 0.5000-0.0000 ( 2670 PWs) bands (ev): -48.2585 -48.2585 -24.1160 -24.1160 -21.6711 -21.6711 -21.6194 -21.6194 -13.2783 -13.2783 -5.8573 -5.8573 -5.1699 -5.1699 -4.5710 -4.5710 0.2294 0.2294 2.1351 2.1351 2.2461 2.2461 6.5483 6.5483 8.6051 8.6051 8.6571 8.6571 8.7333 8.7333 9.0170 9.0170 9.4065 9.4065 9.7491 9.7491 10.2841 10.2841 10.3688 10.3688 12.9064 12.9064 15.0129 15.0129 15.1047 15.1047 16.2027 16.2027 18.4242 18.4242 k = 0.0897 0.5000-0.0000 ( 2674 PWs) bands (ev): -48.2585 -48.2585 -24.1163 -24.1163 -21.6713 -21.6713 -21.6201 -21.6201 -13.2770 -13.2770 -5.8465 -5.8465 -5.1644 -5.1644 -4.5750 -4.5750 0.2274 0.2274 2.1338 2.1338 2.2398 2.2398 6.5461 6.5461 8.5295 8.5295 8.6287 8.6287 8.7207 8.7207 8.9987 8.9987 9.4272 9.4272 9.8323 9.8323 10.2437 10.2437 10.3358 10.3358 12.9639 12.9639 15.0156 15.0156 15.1085 15.1085 16.2583 16.2583 18.4468 18.4468 k = 0.1026 0.5000-0.0000 ( 2670 PWs) bands (ev): -48.2584 -48.2584 -24.1166 -24.1166 -21.6716 -21.6716 -21.6209 -21.6209 -13.2756 -13.2756 -5.8341 -5.8341 -5.1581 -5.1581 -4.5796 -4.5796 0.2252 0.2252 2.1321 2.1321 2.2330 2.2330 6.5437 6.5437 8.4465 8.4465 8.6017 8.6017 8.7069 8.7069 8.9786 8.9786 9.4507 9.4507 9.9143 9.9143 10.2018 10.2018 10.3013 10.3013 13.0277 13.0277 15.0187 15.0187 15.1134 15.1134 16.3177 16.3177 18.4726 18.4726 k = 0.1154 0.5000-0.0000 ( 2674 PWs) bands (ev): -48.2584 -48.2584 -24.1170 -24.1170 -21.6719 -21.6719 -21.6218 -21.6218 -13.2740 -13.2740 -5.8205 -5.8205 -5.1508 -5.1508 -4.5847 -4.5847 0.2227 0.2227 2.1299 2.1299 2.2260 2.2260 6.5411 6.5411 8.3626 8.3626 8.5688 8.5688 8.6923 8.6923 8.9565 8.9565 9.4766 9.4766 9.9946 9.9946 10.1607 10.1607 10.2659 10.2659 13.0971 13.0971 15.0221 15.0221 15.1194 15.1194 16.3795 16.3795 18.5012 18.5012 k = 0.1282 0.5000-0.0000 ( 2678 PWs) bands (ev): -48.2585 -48.2585 -24.1174 -24.1174 -21.6722 -21.6722 -21.6228 -21.6228 -13.2722 -13.2722 -5.8057 -5.8057 -5.1428 -5.1428 -4.5904 -4.5904 0.2199 0.2199 2.1269 2.1269 2.2189 2.2189 6.5384 6.5384 8.2792 8.2792 8.5279 8.5279 8.6771 8.6771 8.9327 8.9327 9.5049 9.5049 10.0718 10.0718 10.1235 10.1235 10.2300 10.2300 13.1712 13.1712 15.0257 15.0257 15.1267 15.1267 16.4422 16.4422 18.5326 18.5326 k = 0.1410 0.5000-0.0000 ( 2670 PWs) bands (ev): -48.2583 -48.2583 -24.1178 -24.1178 -21.6726 -21.6726 -21.6237 -21.6237 -13.2703 -13.2703 -5.7897 -5.7897 -5.1338 -5.1338 -4.5964 -4.5964 0.2169 0.2169 2.1229 2.1229 2.2121 2.2121 6.5355 6.5355 8.1968 8.1968 8.4781 8.4781 8.6616 8.6616 8.9071 8.9071 9.5354 9.5354 10.0851 10.0851 10.1516 10.1516 10.1946 10.1946 13.2495 13.2495 15.0295 15.0295 15.1357 15.1357 16.5045 16.5045 18.5665 18.5665 k = 0.1538 0.5000-0.0000 ( 2668 PWs) bands (ev): -48.2583 -48.2583 -24.1183 -24.1183 -21.6731 -21.6731 -21.6247 -21.6247 -13.2682 -13.2682 -5.7728 -5.7728 -5.1240 -5.1240 -4.6029 -4.6029 0.2137 0.2137 2.1179 2.1179 2.2060 2.2060 6.5324 6.5324 8.1157 8.1157 8.4192 8.4192 8.6457 8.6457 8.8800 8.8800 9.5677 9.5677 10.0570 10.0570 10.1571 10.1571 10.2266 10.2266 13.3312 13.3312 15.0332 15.0332 15.1464 15.1464 16.5653 16.5653 18.6027 18.6027 k = 0.1667 0.5000-0.0000 ( 2664 PWs) bands (ev): -48.2582 -48.2582 -24.1187 -24.1187 -21.6736 -21.6736 -21.6258 -21.6258 -13.2660 -13.2660 -5.7552 -5.7552 -5.1132 -5.1132 -4.6098 -4.6098 0.2103 0.2103 2.1115 2.1115 2.2008 2.2008 6.5293 6.5293 8.0361 8.0361 8.3515 8.3515 8.6293 8.6293 8.8515 8.8515 9.6017 9.6017 10.0343 10.0343 10.1222 10.1222 10.2979 10.2979 13.4158 13.4158 15.0369 15.0369 15.1592 15.1592 16.6235 16.6235 18.6409 18.6409 k = 0.1795 0.5000-0.0000 ( 2668 PWs) bands (ev): -48.2582 -48.2582 -24.1193 -24.1193 -21.6741 -21.6741 -21.6269 -21.6269 -13.2638 -13.2638 -5.7369 -5.7369 -5.1016 -5.1016 -4.6170 -4.6170 0.2068 0.2068 2.1037 2.1037 2.1967 2.1967 6.5262 6.5262 7.9583 7.9583 8.2755 8.2755 8.6124 8.6124 8.8219 8.8219 9.6371 9.6371 10.0179 10.0179 10.0880 10.0880 10.3669 10.3669 13.5026 13.5026 15.0405 15.0405 15.1742 15.1742 16.6785 16.6785 18.6810 18.6810 k = 0.1923 0.5000-0.0000 ( 2664 PWs) bands (ev): -48.2581 -48.2581 -24.1198 -24.1198 -21.6747 -21.6747 -21.6279 -21.6279 -13.2614 -13.2614 -5.7180 -5.7180 -5.0892 -5.0892 -4.6245 -4.6245 0.2030 0.2030 2.0946 2.0946 2.1938 2.1938 6.5230 6.5230 7.8823 7.8823 8.1923 8.1923 8.5950 8.5950 8.7914 8.7914 9.6736 9.6736 10.0077 10.0077 10.0551 10.0551 10.4330 10.4330 13.5911 13.5911 15.0438 15.0438 15.1914 15.1914 16.7296 16.7296 18.7227 18.7227 k = 0.2051 0.5000-0.0000 ( 2658 PWs) bands (ev): -48.2580 -48.2580 -24.1203 -24.1203 -21.6754 -21.6754 -21.6290 -21.6290 -13.2589 -13.2589 -5.6989 -5.6989 -5.0759 -5.0759 -4.6323 -4.6323 0.1992 0.1992 2.0843 2.0843 2.1919 2.1919 6.5199 6.5199 7.8084 7.8084 8.1029 8.1029 8.5770 8.5770 8.7601 8.7601 9.7110 9.7110 10.0022 10.0022 10.0249 10.0249 10.4962 10.4962 13.6808 13.6808 15.0470 15.0470 15.2110 15.2110 16.7767 16.7767 18.7657 18.7657 k = 0.2179 0.5000-0.0000 ( 2662 PWs) bands (ev): -48.2581 -48.2581 -24.1209 -24.1209 -21.6761 -21.6761 -21.6300 -21.6300 -13.2564 -13.2564 -5.6796 -5.6796 -5.0617 -5.0617 -4.6402 -4.6402 0.1953 0.1953 2.0732 2.0732 2.1910 2.1910 6.5168 6.5168 7.7367 7.7367 8.0085 8.0085 8.5585 8.5585 8.7283 8.7283 9.7489 9.7489 9.9879 9.9879 10.0105 10.0105 10.5563 10.5563 13.7712 13.7712 15.0499 15.0499 15.2329 15.2329 16.8194 16.8194 18.8098 18.8098 k = 0.2308 0.5000-0.0000 ( 2656 PWs) bands (ev): -48.2579 -48.2579 -24.1215 -24.1215 -21.6769 -21.6769 -21.6310 -21.6310 -13.2539 -13.2539 -5.6604 -5.6604 -5.0468 -5.0468 -4.6482 -4.6482 0.1913 0.1913 2.0613 2.0613 2.1909 2.1909 6.5137 6.5137 7.6672 7.6672 7.9105 7.9105 8.5395 8.5395 8.6961 8.6961 9.7871 9.7871 9.9609 9.9609 10.0153 10.0153 10.6132 10.6132 13.8618 13.8618 15.0526 15.0526 15.2570 15.2570 16.8578 16.8578 18.8546 18.8546 k = 0.2436 0.5000-0.0000 ( 2660 PWs) bands (ev): -48.2579 -48.2579 -24.1220 -24.1220 -21.6778 -21.6778 -21.6320 -21.6320 -13.2513 -13.2513 -5.6412 -5.6412 -5.0312 -5.0312 -4.6564 -4.6564 0.1872 0.1872 2.0490 2.0490 2.1915 2.1915 6.5107 6.5107 7.6002 7.6002 7.8100 7.8100 8.5202 8.5202 8.6639 8.6639 9.8251 9.8251 9.9341 9.9341 10.0260 10.0260 10.6668 10.6668 13.9521 13.9521 15.0552 15.0552 15.2832 15.2832 16.8920 16.8920 18.9000 18.9000 k = 0.2564 0.5000-0.0000 ( 2664 PWs) bands (ev): -48.2579 -48.2579 -24.1226 -24.1226 -21.6787 -21.6787 -21.6329 -21.6329 -13.2487 -13.2487 -5.6224 -5.6224 -5.0149 -5.0149 -4.6645 -4.6645 0.1832 0.1832 2.0365 2.0365 2.1926 2.1926 6.5077 6.5077 7.5356 7.5356 7.7083 7.7083 8.5007 8.5007 8.6317 8.6317 9.8624 9.8624 9.9089 9.9089 10.0408 10.0408 10.7171 10.7171 14.0417 14.0417 15.0575 15.0575 15.3115 15.3115 16.9221 16.9221 18.9457 18.9457 k = 0.2692 0.5000-0.0000 ( 2658 PWs) bands (ev): -48.2578 -48.2578 -24.1232 -24.1232 -21.6796 -21.6796 -21.6338 -21.6338 -13.2461 -13.2461 -5.6041 -5.6041 -4.9981 -4.9981 -4.6726 -4.6726 0.1791 0.1791 2.0238 2.0238 2.1942 2.1942 6.5049 6.5049 7.4735 7.4735 7.6064 7.6064 8.4811 8.4811 8.5998 8.5998 9.8831 9.8831 9.9013 9.9013 10.0587 10.0587 10.7641 10.7641 14.1302 14.1302 15.0598 15.0598 15.3415 15.3415 16.9484 16.9484 18.9914 18.9914 k = 0.2821 0.5000-0.0000 ( 2658 PWs) bands (ev): -48.2578 -48.2578 -24.1238 -24.1238 -21.6806 -21.6806 -21.6346 -21.6346 -13.2435 -13.2435 -5.5863 -5.5863 -4.9808 -4.9808 -4.6807 -4.6807 0.1751 0.1751 2.0113 2.0113 2.1961 2.1961 6.5021 6.5021 7.4138 7.4138 7.5056 7.5056 8.4615 8.4615 8.5684 8.5684 9.8620 9.8620 9.9362 9.9362 10.0793 10.0793 10.8078 10.8078 14.2171 14.2171 15.0619 15.0619 15.3731 15.3731 16.9712 16.9712 19.0368 19.0368 k = 0.2949 0.5000-0.0000 ( 2654 PWs) bands (ev): -48.2577 -48.2577 -24.1243 -24.1243 -21.6816 -21.6816 -21.6354 -21.6354 -13.2410 -13.2410 -5.5692 -5.5692 -4.9631 -4.9631 -4.6885 -4.6885 0.1712 0.1712 1.9990 1.9990 2.1983 2.1983 6.4994 6.4994 7.3556 7.3556 7.4078 7.4078 8.4421 8.4421 8.5377 8.5377 9.8416 9.8416 9.9706 9.9706 10.1020 10.1020 10.8482 10.8482 14.3019 14.3019 15.0639 15.0639 15.4060 15.4060 16.9908 16.9908 19.0816 19.0816 k = 0.3077 0.5000-0.0000 ( 2654 PWs) bands (ev): -48.2577 -48.2577 -24.1249 -24.1249 -21.6826 -21.6826 -21.6361 -21.6361 -13.2385 -13.2385 -5.5529 -5.5529 -4.9453 -4.9453 -4.6962 -4.6962 0.1674 0.1674 1.9870 1.9870 2.2008 2.2008 6.4968 6.4968 7.2916 7.2916 7.3210 7.3210 8.4230 8.4230 8.5079 8.5079 9.8228 9.8228 10.0036 10.0036 10.1263 10.1263 10.8854 10.8854 14.3842 14.3842 15.0659 15.0659 15.4399 15.4399 17.0073 17.0073 19.1257 19.1257 k = 0.3205 0.5000-0.0000 ( 2648 PWs) bands (ev): -48.2576 -48.2576 -24.1254 -24.1254 -21.6837 -21.6837 -21.6366 -21.6366 -13.2361 -13.2361 -5.5375 -5.5375 -4.9274 -4.9274 -4.7036 -4.7036 0.1636 0.1636 1.9754 1.9754 2.2033 2.2033 6.4942 6.4942 7.2070 7.2070 7.2611 7.2611 8.4044 8.4044 8.4790 8.4790 9.8055 9.8055 10.0350 10.0350 10.1516 10.1516 10.9195 10.9195 14.4637 14.4637 15.0678 15.0678 15.4744 15.4744 17.0213 17.0213 19.1686 19.1686 k = 0.3333 0.5000-0.0000 ( 2652 PWs) bands (ev): -48.2576 -48.2576 -24.1259 -24.1259 -21.6847 -21.6847 -21.6372 -21.6372 -13.2338 -13.2338 -5.5230 -5.5230 -4.9098 -4.9098 -4.7106 -4.7106 0.1601 0.1601 1.9643 1.9643 2.2060 2.2060 6.4917 6.4917 7.1185 7.1185 7.2121 7.2121 8.3864 8.3864 8.4514 8.4514 9.7898 9.7898 10.0644 10.0644 10.1775 10.1775 10.9505 10.9505 14.5398 14.5398 15.0697 15.0697 15.5091 15.5091 17.0329 17.0329 19.2102 19.2102 k = 0.3462 0.5000-0.0000 ( 2652 PWs) bands (ev): -48.2575 -48.2575 -24.1264 -24.1264 -21.6857 -21.6857 -21.6377 -21.6377 -13.2316 -13.2316 -5.5095 -5.5095 -4.8925 -4.8925 -4.7173 -4.7173 0.1567 0.1567 1.9539 1.9539 2.2088 2.2088 6.4892 6.4892 7.0333 7.0333 7.1675 7.1675 8.3691 8.3691 8.4252 8.4252 9.7755 9.7755 10.0920 10.0920 10.2035 10.2035 10.9786 10.9786 14.6121 14.6121 15.0715 15.0715 15.5437 15.5437 17.0423 17.0423 19.2502 19.2502 k = 0.3590 0.5000-0.0000 ( 2648 PWs) bands (ev): -48.2575 -48.2575 -24.1269 -24.1269 -21.6867 -21.6867 -21.6382 -21.6382 -13.2295 -13.2295 -5.4970 -5.4970 -4.8758 -4.8758 -4.7234 -4.7234 0.1535 0.1535 1.9440 1.9440 2.2115 2.2115 6.4866 6.4866 6.9528 6.9528 7.1265 7.1265 8.3527 8.3527 8.4005 8.4005 9.7626 9.7626 10.1177 10.1177 10.2291 10.2291 11.0038 11.0038 14.6802 14.6802 15.0734 15.0734 15.5776 15.5776 17.0500 17.0500 19.2880 19.2880 k = 0.3718 0.5000-0.0000 ( 2648 PWs) bands (ev): -48.2574 -48.2574 -24.1273 -24.1273 -21.6877 -21.6877 -21.6386 -21.6386 -13.2275 -13.2275 -5.4855 -5.4855 -4.8599 -4.8599 -4.7290 -4.7290 0.1505 0.1505 1.9349 1.9349 2.2141 2.2141 6.4839 6.4839 6.8779 6.8779 7.0890 7.0890 8.3372 8.3372 8.3775 8.3775 9.7512 9.7512 10.1414 10.1414 10.2538 10.2538 11.0263 11.0263 14.7436 14.7436 15.0754 15.0754 15.6106 15.6106 17.0561 17.0561 19.2927 19.2927 k = 0.3846 0.5000-0.0000 ( 2654 PWs) bands (ev): -48.2575 -48.2575 -24.1278 -24.1278 -21.6886 -21.6886 -21.6389 -21.6389 -13.2257 -13.2257 -5.4751 -5.4751 -4.8451 -4.8451 -4.7339 -4.7339 0.1478 0.1478 1.9265 1.9265 2.2167 2.2167 6.4810 6.4810 6.8092 6.8092 7.0549 7.0549 8.3228 8.3228 8.3564 8.3564 9.7409 9.7409 10.1630 10.1630 10.2772 10.2772 11.0463 11.0463 14.8019 14.8019 15.0776 15.0776 15.6421 15.6421 17.0608 17.0608 19.2629 19.2629 k = 0.3974 0.5000-0.0000 ( 2654 PWs) bands (ev): -48.2575 -48.2575 -24.1281 -24.1281 -21.6894 -21.6894 -21.6392 -21.6392 -13.2240 -13.2240 -5.4658 -5.4658 -4.8316 -4.8316 -4.7380 -4.7380 0.1453 0.1453 1.9189 1.9189 2.2191 2.2191 6.4776 6.4776 6.7473 6.7473 7.0243 7.0243 8.3096 8.3096 8.3372 8.3372 9.7320 9.7320 10.1827 10.1827 10.2989 10.2989 11.0637 11.0637 14.8546 14.8546 15.0800 15.0800 15.6718 15.6718 17.0645 17.0645 19.2357 19.2357 k = 0.4103 0.5000-0.0000 ( 2652 PWs) bands (ev): -48.2574 -48.2574 -24.1285 -24.1285 -21.6902 -21.6902 -21.6395 -21.6395 -13.2225 -13.2225 -5.4576 -5.4576 -4.8198 -4.8198 -4.7412 -4.7412 0.1431 0.1431 1.9122 1.9122 2.2214 2.2214 6.4736 6.4736 6.6928 6.6928 6.9971 6.9971 8.2975 8.2975 8.3201 8.3201 9.7242 9.7242 10.2002 10.2002 10.3188 10.3188 11.0788 11.0788 14.9013 14.9013 15.0830 15.0830 15.6991 15.6991 17.0671 17.0671 19.2113 19.2113 k = 0.4231 0.5000-0.0000 ( 2662 PWs) bands (ev): -48.2575 -48.2575 -24.1288 -24.1288 -21.6909 -21.6909 -21.6397 -21.6397 -13.2212 -13.2212 -5.4505 -5.4505 -4.8098 -4.8098 -4.7434 -4.7434 0.1411 0.1411 1.9063 1.9063 2.2234 2.2234 6.4686 6.4686 6.6465 6.6465 6.9736 6.9736 8.2867 8.2867 8.3053 8.3053 9.7176 9.7176 10.2156 10.2156 10.3364 10.3364 11.0916 11.0916 14.9412 14.9412 15.0866 15.0866 15.7237 15.7237 17.0691 17.0691 19.1900 19.1900 k = 0.4359 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2575 -48.2575 -24.1291 -24.1291 -21.6915 -21.6915 -21.6399 -21.6399 -13.2201 -13.2201 -5.4445 -5.4445 -4.8020 -4.8020 -4.7444 -4.7444 0.1394 0.1394 1.9012 1.9012 2.2252 2.2252 6.4622 6.4622 6.6089 6.6089 6.9535 6.9535 8.2772 8.2772 8.2928 8.2928 9.7120 9.7120 10.2288 10.2288 10.3517 10.3517 11.1022 11.1022 14.9739 14.9739 15.0914 15.0914 15.7452 15.7452 17.0705 17.0705 19.1719 19.1719 k = 0.4487 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2575 -48.2575 -24.1293 -24.1293 -21.6920 -21.6920 -21.6401 -21.6401 -13.2191 -13.2191 -5.4396 -5.4396 -4.7963 -4.7963 -4.7444 -4.7444 0.1381 0.1381 1.8971 1.8971 2.2266 2.2266 6.4544 6.4544 6.5803 6.5803 6.9371 6.9371 8.2691 8.2691 8.2828 8.2828 9.7075 9.7075 10.2396 10.2396 10.3644 10.3644 11.1108 11.1108 14.9989 14.9989 15.0973 15.0973 15.7633 15.7633 17.0714 17.0714 19.1570 19.1570 k = 0.4615 0.5000-0.0000 ( 2664 PWs) bands (ev): -48.2575 -48.2575 -24.1295 -24.1295 -21.6924 -21.6924 -21.6402 -21.6402 -13.2184 -13.2184 -5.4358 -5.4358 -4.7926 -4.7926 -4.7435 -4.7435 0.1370 0.1370 1.8939 1.8939 2.2278 2.2278 6.4459 6.4459 6.5605 6.5605 6.9243 6.9243 8.2625 8.2625 8.2752 8.2752 9.7041 9.7041 10.2481 10.2481 10.3744 10.3744 11.1174 11.1174 15.0163 15.0163 15.1042 15.1042 15.7776 15.7776 17.0720 17.0720 19.1454 19.1454 k = 0.4744 0.5000-0.0000 ( 2676 PWs) bands (ev): -48.2576 -48.2576 -24.1296 -24.1296 -21.6927 -21.6927 -21.6403 -21.6403 -13.2179 -13.2179 -5.4330 -5.4330 -4.7904 -4.7904 -4.7424 -4.7424 0.1362 0.1362 1.8915 1.8915 2.2287 2.2287 6.4379 6.4379 6.5480 6.5480 6.9152 6.9152 8.2576 8.2576 8.2699 8.2699 9.7016 9.7016 10.2542 10.2542 10.3816 10.3816 11.1221 11.1221 15.0272 15.0272 15.1108 15.1108 15.7881 15.7881 17.0724 17.0724 19.1371 19.1371 k = 0.4872 0.5000-0.0000 ( 2680 PWs) bands (ev): -48.2577 -48.2577 -24.1297 -24.1297 -21.6929 -21.6929 -21.6404 -21.6404 -13.2175 -13.2175 -5.4314 -5.4314 -4.7893 -4.7893 -4.7415 -4.7415 0.1357 0.1357 1.8902 1.8902 2.2292 2.2292 6.4323 6.4323 6.5413 6.5413 6.9097 6.9097 8.2546 8.2546 8.2668 8.2668 9.7001 9.7001 10.2579 10.2579 10.3860 10.3860 11.1249 11.1249 15.0329 15.0329 15.1156 15.1156 15.7944 15.7944 17.0725 17.0725 19.1321 19.1321 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -48.2577 -48.2577 -24.1297 -24.1297 -21.6929 -21.6929 -21.6404 -21.6404 -13.2174 -13.2174 -5.4309 -5.4309 -4.7889 -4.7889 -4.7412 -4.7412 0.1356 0.1356 1.8897 1.8897 2.2294 2.2294 6.4303 6.4303 6.5392 6.5392 6.9079 6.9079 8.2536 8.2536 8.2658 8.2658 9.6997 9.6997 10.2592 10.2592 10.3874 10.3874 11.1258 11.1258 15.0347 15.0347 15.1173 15.1173 15.7965 15.7965 17.0726 17.0726 19.1304 19.1304 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -48.2577 -48.2577 -24.1297 -24.1297 -21.6929 -21.6929 -21.6404 -21.6404 -13.2174 -13.2174 -5.4309 -5.4309 -4.7889 -4.7889 -4.7412 -4.7412 0.1356 0.1356 1.8897 1.8897 2.2294 2.2294 6.4303 6.4303 6.5392 6.5392 6.9079 6.9079 8.2536 8.2536 8.2658 8.2658 9.6997 9.6997 10.2592 10.2592 10.3874 10.3874 11.1258 11.1258 15.0347 15.0347 15.1173 15.1173 15.7965 15.7965 17.0726 17.0726 19.1304 19.1304 k = 0.4909 0.4909-0.0000 ( 2680 PWs) bands (ev): -48.2577 -48.2577 -24.1297 -24.1297 -21.6929 -21.6929 -21.6404 -21.6404 -13.2175 -13.2175 -5.4314 -5.4314 -4.7893 -4.7893 -4.7415 -4.7415 0.1357 0.1357 1.8902 1.8902 2.2292 2.2292 6.4324 6.4324 6.5413 6.5413 6.9097 6.9097 8.2546 8.2546 8.2668 8.2668 9.7001 9.7001 10.2579 10.2579 10.3860 10.3860 11.1249 11.1249 15.0329 15.0329 15.1155 15.1155 15.7944 15.7944 17.0725 17.0725 19.1321 19.1321 k = 0.4818 0.4818-0.0000 ( 2676 PWs) bands (ev): -48.2576 -48.2576 -24.1296 -24.1296 -21.6927 -21.6927 -21.6403 -21.6403 -13.2179 -13.2179 -5.4330 -5.4330 -4.7902 -4.7902 -4.7426 -4.7426 0.1362 0.1362 1.8916 1.8916 2.2287 2.2287 6.4386 6.4386 6.5475 6.5475 6.9152 6.9152 8.2577 8.2577 8.2699 8.2699 9.7016 9.7016 10.2541 10.2541 10.3817 10.3817 11.1221 11.1221 15.0277 15.0277 15.1102 15.1102 15.7880 15.7880 17.0724 17.0724 19.1371 19.1371 k = 0.4727 0.4727-0.0000 ( 2662 PWs) bands (ev): -48.2575 -48.2575 -24.1294 -24.1294 -21.6924 -21.6924 -21.6402 -21.6402 -13.2184 -13.2184 -5.4357 -5.4357 -4.7919 -4.7919 -4.7443 -4.7443 0.1370 0.1370 1.8939 1.8939 2.2278 2.2278 6.4489 6.4489 6.5577 6.5577 6.9245 6.9245 8.2628 8.2628 8.2751 8.2751 9.7041 9.7041 10.2475 10.2475 10.3750 10.3750 11.1175 11.1175 15.0188 15.0188 15.1014 15.1014 15.7773 15.7773 17.0720 17.0720 19.1450 19.1450 k = 0.4636 0.4636-0.0000 ( 2664 PWs) bands (ev): -48.2575 -48.2575 -24.1293 -24.1293 -21.6920 -21.6920 -21.6401 -21.6401 -13.2191 -13.2191 -5.4394 -5.4394 -4.7942 -4.7942 -4.7468 -4.7468 0.1380 0.1380 1.8971 1.8971 2.2266 2.2266 6.4632 6.4632 6.5720 6.5720 6.9374 6.9374 8.2699 8.2699 8.2823 8.2823 9.7075 9.7075 10.2376 10.2376 10.3665 10.3665 11.1111 11.1111 15.0064 15.0064 15.0892 15.0892 15.7623 15.7623 17.0714 17.0714 19.1557 19.1557 k = 0.4545 0.4545-0.0000 ( 2664 PWs) bands (ev): -48.2575 -48.2575 -24.1291 -24.1291 -21.6915 -21.6915 -21.6399 -21.6399 -13.2201 -13.2201 -5.4441 -5.4441 -4.7972 -4.7972 -4.7500 -4.7500 0.1393 0.1393 1.9011 1.9011 2.2252 2.2252 6.4817 6.4817 6.5903 6.5903 6.9541 6.9541 8.2790 8.2790 8.2916 8.2916 9.7120 9.7120 10.2241 10.2241 10.3568 10.3568 11.1029 11.1029 14.9904 14.9904 15.0736 15.0736 15.7431 15.7431 17.0706 17.0706 19.1682 19.1682 k = 0.4455 0.4455-0.0000 ( 2666 PWs) bands (ev): -48.2576 -48.2576 -24.1288 -24.1288 -21.6908 -21.6908 -21.6398 -21.6398 -13.2213 -13.2213 -5.4497 -5.4497 -4.8009 -4.8009 -4.7539 -4.7539 0.1409 0.1409 1.9060 1.9060 2.2234 2.2234 6.5041 6.5041 6.6124 6.6124 6.9746 6.9746 8.2900 8.2900 8.3030 8.3030 9.7175 9.7175 10.2066 10.2066 10.3467 10.3467 11.0930 11.0930 14.9708 14.9708 15.0548 15.0548 15.7197 15.7197 17.0694 17.0694 19.1813 19.1813 k = 0.4364 0.4364-0.0000 ( 2664 PWs) bands (ev): -48.2576 -48.2576 -24.1285 -24.1285 -21.6901 -21.6901 -21.6396 -21.6396 -13.2227 -13.2227 -5.4561 -5.4561 -4.8052 -4.8052 -4.7585 -4.7585 0.1427 0.1427 1.9116 1.9116 2.2214 2.2214 6.5304 6.5304 6.6383 6.6383 6.9988 6.9988 8.3028 8.3028 8.3164 8.3164 9.7240 9.7240 10.1849 10.1849 10.3367 10.3367 11.0815 11.0815 14.9476 14.9476 15.0330 15.0330 15.6921 15.6921 17.0677 17.0677 19.1929 19.1929 k = 0.4273 0.4273-0.0000 ( 2664 PWs) bands (ev): -48.2576 -48.2576 -24.1281 -24.1281 -21.6893 -21.6893 -21.6394 -21.6394 -13.2243 -13.2243 -5.4631 -5.4631 -4.8103 -4.8103 -4.7638 -4.7638 0.1446 0.1446 1.9179 1.9179 2.2192 2.2192 6.5607 6.5607 6.6677 6.6677 7.0269 7.0269 8.3174 8.3174 8.3317 8.3317 9.7316 9.7316 10.1591 10.1591 10.3271 10.3271 11.0685 11.0685 14.9207 14.9207 15.0082 15.0082 15.6604 15.6604 17.0654 17.0654 19.1994 19.1994 k = 0.4182 0.4182-0.0000 ( 2662 PWs) bands (ev): -48.2576 -48.2576 -24.1277 -24.1277 -21.6883 -21.6883 -21.6391 -21.6391 -13.2261 -13.2261 -5.4709 -5.4709 -4.8160 -4.8160 -4.7698 -4.7698 0.1467 0.1467 1.9248 1.9248 2.2169 2.2169 6.5947 6.5947 6.7006 6.7006 7.0588 7.0588 8.3338 8.3338 8.3490 8.3490 9.7403 9.7403 10.1297 10.1297 10.3180 10.3180 11.0539 11.0539 14.8901 14.8901 14.9805 14.9805 15.6246 15.6246 17.0624 17.0624 19.1966 19.1966 k = 0.4091 0.4091-0.0000 ( 2660 PWs) bands (ev): -48.2576 -48.2576 -24.1273 -24.1273 -21.6873 -21.6873 -21.6388 -21.6388 -13.2281 -13.2281 -5.4791 -5.4791 -4.8224 -4.8224 -4.7766 -4.7766 0.1489 0.1489 1.9322 1.9322 2.2145 2.2145 6.6324 6.6324 6.7368 6.7368 7.0946 7.0946 8.3520 8.3520 8.3680 8.3680 9.7500 9.7500 10.0971 10.0971 10.3093 10.3093 11.0380 11.0380 14.8560 14.8560 14.9502 14.9502 15.5849 15.5849 17.0585 17.0585 19.1814 19.1814 k = 0.4000 0.4000-0.0000 ( 2656 PWs) bands (ev): -48.2576 -48.2576 -24.1268 -24.1268 -21.6861 -21.6861 -21.6385 -21.6385 -13.2304 -13.2304 -5.4877 -5.4877 -4.8295 -4.8295 -4.7841 -4.7841 0.1512 0.1512 1.9400 1.9400 2.2120 2.2120 6.6737 6.6737 6.7762 6.7762 7.1343 7.1343 8.3720 8.3720 8.3886 8.3886 9.7610 9.7610 10.0622 10.0622 10.3009 10.3009 11.0208 11.0208 14.8184 14.8184 14.9172 14.9172 15.5414 15.5414 17.0537 17.0537 19.1543 19.1543 k = 0.3909 0.3909-0.0000 ( 2652 PWs) bands (ev): -48.2576 -48.2576 -24.1263 -24.1263 -21.6849 -21.6849 -21.6381 -21.6381 -13.2328 -13.2328 -5.4967 -5.4967 -4.8373 -4.8373 -4.7923 -4.7923 0.1534 0.1534 1.9480 1.9480 2.2096 2.2096 6.7184 6.7184 6.8184 6.8184 7.1780 7.1780 8.3937 8.3937 8.4108 8.4108 9.7730 9.7730 10.0254 10.0254 10.2928 10.2928 11.0025 11.0025 14.7774 14.7774 14.8817 14.8817 15.4943 15.4943 17.0479 17.0479 19.1177 19.1177 k = 0.3818 0.3818-0.0000 ( 2654 PWs) bands (ev): -48.2576 -48.2576 -24.1257 -24.1257 -21.6836 -21.6836 -21.6378 -21.6378 -13.2355 -13.2355 -5.5058 -5.5058 -4.8456 -4.8456 -4.8012 -4.8012 0.1557 0.1557 1.9562 1.9562 2.2073 2.2073 6.7666 6.7666 6.8635 6.8635 7.2255 7.2255 8.4172 8.4172 8.4343 8.4343 9.7863 9.7863 9.9876 9.9876 10.2848 10.2848 10.9832 10.9832 14.7332 14.7332 14.8437 14.8437 15.4438 15.4438 17.0408 17.0408 19.0741 19.0741 k = 0.3727 0.3727-0.0000 ( 2664 PWs) bands (ev): -48.2578 -48.2578 -24.1252 -24.1252 -21.6822 -21.6822 -21.6375 -21.6375 -13.2384 -13.2384 -5.5151 -5.5151 -4.8546 -4.8546 -4.8108 -4.8108 0.1578 0.1578 1.9644 1.9644 2.2051 2.2051 6.8179 6.8179 6.9113 6.9113 7.2770 7.2770 8.4424 8.4424 8.4591 8.4591 9.8007 9.8007 9.9494 9.9494 10.2769 10.2769 10.9629 10.9629 14.6858 14.6858 14.8033 14.8033 15.3899 15.3899 17.0325 17.0325 19.0252 19.0252 k = 0.3636 0.3636-0.0000 ( 2664 PWs) bands (ev): -48.2578 -48.2578 -24.1246 -24.1246 -21.6807 -21.6807 -21.6370 -21.6370 -13.2415 -13.2415 -5.5243 -5.5243 -4.8641 -4.8641 -4.8211 -4.8211 0.1599 0.1599 1.9725 1.9725 2.2031 2.2031 6.8722 6.8722 6.9615 6.9615 7.3323 7.3323 8.4693 8.4693 8.4850 8.4850 9.8161 9.8161 9.9114 9.9114 10.2690 10.2690 10.9419 10.9419 14.6356 14.6356 14.7605 14.7605 15.3330 15.3330 17.0228 17.0228 18.9718 18.9718 k = 0.3545 0.3545-0.0000 ( 2664 PWs) bands (ev): -48.2579 -48.2579 -24.1239 -24.1239 -21.6791 -21.6791 -21.6366 -21.6366 -13.2447 -13.2447 -5.5335 -5.5335 -4.8742 -4.8742 -4.8321 -4.8321 0.1618 0.1618 1.9802 1.9802 2.2014 2.2014 6.9293 6.9293 7.0143 7.0143 7.3914 7.3914 8.4977 8.4977 8.5120 8.5120 9.8319 9.8319 9.8753 9.8753 10.2611 10.2611 10.9203 10.9203 14.5827 14.5827 14.7154 14.7154 15.2732 15.2732 17.0117 17.0117 18.9148 18.9148 k = 0.3455 0.3455-0.0000 ( 2666 PWs) bands (ev): -48.2579 -48.2579 -24.1232 -24.1232 -21.6775 -21.6775 -21.6362 -21.6362 -13.2482 -13.2482 -5.5425 -5.5425 -4.8848 -4.8848 -4.8437 -4.8437 0.1636 0.1636 1.9875 1.9875 2.2001 2.2001 6.9890 6.9890 7.0694 7.0694 7.4541 7.4541 8.5276 8.5276 8.5400 8.5400 9.8315 9.8315 9.8578 9.8578 10.2534 10.2534 10.8982 10.8982 14.5272 14.5272 14.6681 14.6681 15.2108 15.2108 16.9992 16.9992 18.8545 18.8545 k = 0.3364 0.3364-0.0000 ( 2662 PWs) bands (ev): -48.2579 -48.2579 -24.1225 -24.1225 -21.6758 -21.6758 -21.6357 -21.6357 -13.2519 -13.2519 -5.5513 -5.5513 -4.8958 -4.8958 -4.8559 -4.8559 0.1651 0.1651 1.9942 1.9942 2.1990 2.1990 7.0510 7.0510 7.1270 7.1270 7.5204 7.5204 8.5585 8.5585 8.5692 8.5692 9.8004 9.8004 9.8742 9.8742 10.2456 10.2456 10.8758 10.8758 14.4694 14.4694 14.6186 14.6186 15.1459 15.1459 16.9851 16.9851 18.7912 18.7912 k = 0.3273 0.3273-0.0000 ( 2666 PWs) bands (ev): -48.2580 -48.2580 -24.1218 -24.1218 -21.6740 -21.6740 -21.6352 -21.6352 -13.2557 -13.2557 -5.5597 -5.5597 -4.9073 -4.9073 -4.8686 -4.8686 0.1663 0.1663 2.0002 2.0002 2.1984 2.1984 7.1149 7.1149 7.1871 7.1871 7.5900 7.5900 8.5896 8.5896 8.6004 8.6004 9.7688 9.7688 9.8948 9.8948 10.2380 10.2380 10.8531 10.8531 14.4096 14.4096 14.5669 14.5669 15.0788 15.0788 16.9695 16.9695 18.7252 18.7252 k = 0.3182 0.3182-0.0000 ( 2666 PWs) bands (ev): -48.2581 -48.2581 -24.1210 -24.1210 -21.6722 -21.6722 -21.6347 -21.6347 -13.2597 -13.2597 -5.5678 -5.5678 -4.9191 -4.9191 -4.8817 -4.8817 0.1672 0.1672 2.0054 2.0054 2.1980 2.1980 7.1804 7.1804 7.2498 7.2498 7.6628 7.6628 8.6201 8.6201 8.6340 8.6340 9.7397 9.7397 9.9172 9.9172 10.2304 10.2304 10.8305 10.8305 14.3479 14.3479 14.5132 14.5132 15.0097 15.0097 16.9524 16.9524 18.6567 18.6567 k = 0.3091 0.3091-0.0000 ( 2662 PWs) bands (ev): -48.2581 -48.2581 -24.1202 -24.1202 -21.6703 -21.6703 -21.6342 -21.6342 -13.2639 -13.2639 -5.5754 -5.5754 -4.9313 -4.9313 -4.8953 -4.8953 0.1679 0.1679 2.0097 2.0097 2.1979 2.1979 7.2471 7.2471 7.3153 7.3153 7.7385 7.7385 8.6499 8.6499 8.6702 8.6702 9.7137 9.7137 9.9410 9.9410 10.2230 10.2230 10.8080 10.8080 14.2845 14.2845 14.4575 14.4575 14.9386 14.9386 16.9337 16.9337 18.5859 18.5859 k = 0.3000 0.3000-0.0000 ( 2656 PWs) bands (ev): -48.2581 -48.2581 -24.1194 -24.1194 -21.6684 -21.6684 -21.6336 -21.6336 -13.2682 -13.2682 -5.5826 -5.5826 -4.9439 -4.9439 -4.9092 -4.9092 0.1681 0.1681 2.0132 2.0132 2.1979 2.1979 7.3145 7.3145 7.3837 7.3837 7.8170 7.8170 8.6792 8.6792 8.7082 8.7082 9.6914 9.6914 9.9663 9.9663 10.2157 10.2157 10.7859 10.7859 14.2196 14.2196 14.3999 14.3999 14.8660 14.8660 16.9135 16.9135 18.5128 18.5128 k = 0.2909 0.2909-0.0000 ( 2652 PWs) bands (ev): -48.2581 -48.2581 -24.1186 -24.1186 -21.6664 -21.6664 -21.6331 -21.6331 -13.2727 -13.2727 -5.5893 -5.5893 -4.9567 -4.9567 -4.9234 -4.9234 0.1681 0.1681 2.0159 2.0159 2.1980 2.1980 7.3824 7.3824 7.4549 7.4549 7.8978 7.8978 8.7083 8.7083 8.7480 8.7480 9.6732 9.6732 9.9929 9.9929 10.2087 10.2087 10.7642 10.7642 14.1535 14.1535 14.3405 14.3405 14.7918 14.7918 16.8918 16.8918 18.4377 18.4377 k = 0.2818 0.2818-0.0000 ( 2658 PWs) bands (ev): -48.2582 -48.2582 -24.1178 -24.1178 -21.6644 -21.6644 -21.6325 -21.6325 -13.2773 -13.2773 -5.5954 -5.5954 -4.9697 -4.9697 -4.9378 -4.9378 0.1676 0.1676 2.0178 2.0178 2.1980 2.1980 7.4507 7.4507 7.5288 7.5288 7.9809 7.9809 8.7370 8.7370 8.7893 8.7893 9.6595 9.6595 10.0208 10.0208 10.2019 10.2019 10.7432 10.7432 14.0863 14.0863 14.2794 14.2794 14.7163 14.7163 16.8685 16.8685 18.3607 18.3607 k = 0.2727 0.2727-0.0000 ( 2654 PWs) bands (ev): -48.2582 -48.2582 -24.1169 -24.1169 -21.6624 -21.6624 -21.6320 -21.6320 -13.2821 -13.2821 -5.6010 -5.6010 -4.9830 -4.9830 -4.9523 -4.9523 0.1668 0.1668 2.0189 2.0189 2.1976 2.1976 7.5194 7.5194 7.6051 7.6051 8.0658 8.0658 8.7653 8.7653 8.8321 8.8321 9.6506 9.6506 10.0499 10.0499 10.1955 10.1955 10.7230 10.7230 14.0183 14.0183 14.2166 14.2166 14.6396 14.6396 16.8438 16.8438 18.2820 18.2820 k = 0.2636 0.2636-0.0000 ( 2654 PWs) bands (ev): -48.2582 -48.2582 -24.1161 -24.1161 -21.6603 -21.6603 -21.6314 -21.6314 -13.2869 -13.2869 -5.6061 -5.6061 -4.9964 -4.9964 -4.9667 -4.9667 0.1655 0.1655 2.0194 2.0194 2.1969 2.1969 7.5884 7.5884 7.6835 7.6835 8.1522 8.1522 8.7932 8.7932 8.8763 8.8763 9.6468 9.6468 10.0800 10.0800 10.1895 10.1895 10.7038 10.7038 13.9497 13.9497 14.1525 14.1525 14.5618 14.5618 16.8177 16.8177 18.2017 18.2017 k = 0.2545 0.2545-0.0000 ( 2660 PWs) bands (ev): -48.2584 -48.2584 -24.1153 -24.1153 -21.6583 -21.6583 -21.6308 -21.6308 -13.2919 -13.2919 -5.6106 -5.6106 -5.0100 -5.0100 -4.9812 -4.9812 0.1639 0.1639 2.0194 2.0194 2.1955 2.1955 7.6578 7.6578 7.7634 7.7634 8.2399 8.2399 8.8206 8.8206 8.9218 8.9218 9.6484 9.6484 10.1105 10.1105 10.1846 10.1846 10.6859 10.6859 13.8806 13.8806 14.0869 14.0869 14.4831 14.4831 16.7902 16.7902 18.1201 18.1201 k = 0.2455 0.2455-0.0000 ( 2660 PWs) bands (ev): -48.2584 -48.2584 -24.1144 -24.1144 -21.6562 -21.6562 -21.6303 -21.6303 -13.2969 -13.2969 -5.6145 -5.6145 -5.0236 -5.0236 -4.9955 -4.9955 0.1618 0.1618 2.0190 2.0190 2.1934 2.1934 7.7276 7.7276 7.8447 7.8447 8.3284 8.3284 8.8474 8.8474 8.9685 8.9685 9.6555 9.6555 10.1395 10.1395 10.1825 10.1825 10.6694 10.6694 13.8112 13.8112 14.0201 14.0201 14.4035 14.4035 16.7614 16.7614 18.0373 18.0373 k = 0.2364 0.2364-0.0000 ( 2656 PWs) bands (ev): -48.2584 -48.2584 -24.1135 -24.1135 -21.6541 -21.6541 -21.6297 -21.6297 -13.3020 -13.3020 -5.6180 -5.6180 -5.0372 -5.0372 -5.0095 -5.0095 0.1594 0.1594 2.0182 2.0182 2.1905 2.1905 7.7977 7.7977 7.9268 7.9268 8.4175 8.4175 8.8736 8.8736 9.0164 9.0164 9.6684 9.6684 10.1571 10.1571 10.1930 10.1930 10.6546 10.6546 13.7418 13.7418 13.9522 13.9522 14.3232 14.3232 16.7314 16.7314 17.9536 17.9536 k = 0.2273 0.2273-0.0000 ( 2664 PWs) bands (ev): -48.2586 -48.2586 -24.1127 -24.1127 -21.6521 -21.6521 -21.6291 -21.6291 -13.3071 -13.3071 -5.6210 -5.6210 -5.0508 -5.0508 -5.0234 -5.0234 0.1566 0.1566 2.0171 2.0171 2.1867 2.1867 7.8680 7.8680 8.0095 8.0095 8.5068 8.5068 8.8993 8.8993 9.0653 9.0653 9.6871 9.6871 10.1581 10.1581 10.2212 10.2212 10.6416 10.6416 13.6725 13.6725 13.8833 13.8833 14.2423 14.2423 16.7002 16.7002 17.8691 17.8691 k = 0.2182 0.2182-0.0000 ( 2664 PWs) bands (ev): -48.2586 -48.2586 -24.1119 -24.1119 -21.6500 -21.6500 -21.6286 -21.6286 -13.3122 -13.3122 -5.6235 -5.6235 -5.0642 -5.0642 -5.0369 -5.0369 0.1534 0.1534 2.0158 2.0158 2.1820 2.1820 7.9384 7.9384 8.0923 8.0923 8.5959 8.5959 8.9243 8.9243 9.1153 9.1153 9.7118 9.7118 10.1547 10.1547 10.2549 10.2549 10.6307 10.6307 13.6035 13.6035 13.8137 13.8137 14.1609 14.1609 16.6679 16.6679 17.7842 17.7842 k = 0.2091 0.2091-0.0000 ( 2670 PWs) bands (ev): -48.2588 -48.2588 -24.1111 -24.1111 -21.6480 -21.6480 -21.6280 -21.6280 -13.3174 -13.3174 -5.6257 -5.6257 -5.0774 -5.0774 -5.0501 -5.0501 0.1498 0.1498 2.0143 2.0143 2.1763 2.1763 8.0088 8.0088 8.1749 8.1749 8.6845 8.6845 8.9488 8.9488 9.1661 9.1661 9.7423 9.7423 10.1503 10.1503 10.2902 10.2902 10.6221 10.6221 13.5350 13.5350 13.7434 13.7434 14.0790 14.0790 16.6346 16.6346 17.6992 17.6992 k = 0.2000 0.2000-0.0000 ( 2674 PWs) bands (ev): -48.2589 -48.2589 -24.1103 -24.1103 -21.6460 -21.6460 -21.6275 -21.6275 -13.3225 -13.3225 -5.6274 -5.6274 -5.0903 -5.0903 -5.0629 -5.0629 0.1459 0.1459 2.0128 2.0128 2.1696 2.1696 8.0788 8.0788 8.2569 8.2569 8.7721 8.7721 8.9729 8.9729 9.2177 9.2177 9.7786 9.7786 10.1458 10.1458 10.3263 10.3263 10.6162 10.6162 13.4671 13.4671 13.6726 13.6726 13.9967 13.9967 16.6005 16.6005 17.6142 17.6142 k = 0.1909 0.1909-0.0000 ( 2674 PWs) bands (ev): -48.2589 -48.2589 -24.1095 -24.1095 -21.6440 -21.6440 -21.6269 -21.6269 -13.3276 -13.3276 -5.6289 -5.6289 -5.1028 -5.1028 -5.0753 -5.0753 0.1417 0.1417 2.0112 2.0112 2.1620 2.1620 8.1482 8.1482 8.3380 8.3380 8.8581 8.8581 8.9971 8.9971 9.2699 9.2699 9.8205 9.8205 10.1413 10.1413 10.3628 10.3628 10.6130 10.6130 13.4001 13.4001 13.6015 13.6015 13.9142 13.9142 16.5655 16.5655 17.5297 17.5297 k = 0.1818 0.1818-0.0000 ( 2674 PWs) bands (ev): -48.2590 -48.2590 -24.1087 -24.1087 -21.6421 -21.6421 -21.6264 -21.6264 -13.3327 -13.3327 -5.6300 -5.6300 -5.1147 -5.1147 -5.0874 -5.0874 0.1373 0.1373 2.0096 2.0096 2.1535 2.1535 8.2168 8.2168 8.4177 8.4177 8.9408 8.9408 9.0227 9.0227 9.3227 9.3227 9.8677 9.8677 10.1369 10.1369 10.3993 10.3993 10.6129 10.6129 13.3340 13.3340 13.5302 13.5302 13.8314 13.8314 16.5300 16.5300 17.4459 17.4459 k = 0.1727 0.1727-0.0000 ( 2666 PWs) bands (ev): -48.2589 -48.2589 -24.1079 -24.1079 -21.6402 -21.6402 -21.6258 -21.6258 -13.3377 -13.3377 -5.6310 -5.6310 -5.1261 -5.1261 -5.0990 -5.0990 0.1325 0.1325 2.0079 2.0079 2.1443 2.1443 8.2843 8.2843 8.4957 8.4957 9.0108 9.0108 9.0592 9.0592 9.3759 9.3759 9.9197 9.9197 10.1327 10.1327 10.4356 10.4356 10.6162 10.6162 13.2691 13.2691 13.4591 13.4591 13.7486 13.7486 16.4939 16.4939 17.3631 17.3631 k = 0.1636 0.1636-0.0000 ( 2670 PWs) bands (ev): -48.2590 -48.2590 -24.1071 -24.1071 -21.6383 -21.6383 -21.6253 -21.6253 -13.3425 -13.3425 -5.6318 -5.6318 -5.1369 -5.1369 -5.1101 -5.1101 0.1276 0.1276 2.0063 2.0063 2.1344 2.1344 8.3502 8.3502 8.5716 8.5716 9.0489 9.0489 9.1254 9.1254 9.4292 9.4292 9.9761 9.9761 10.1287 10.1287 10.4713 10.4713 10.6231 10.6231 13.2056 13.2056 13.3883 13.3883 13.6657 13.6657 16.4575 16.4575 17.2818 17.2818 k = 0.1545 0.1545-0.0000 ( 2662 PWs) bands (ev): -48.2590 -48.2590 -24.1064 -24.1064 -21.6365 -21.6365 -21.6248 -21.6248 -13.3473 -13.3473 -5.6325 -5.6325 -5.1470 -5.1470 -5.1208 -5.1208 0.1225 0.1225 2.0048 2.0048 2.1240 2.1240 8.4143 8.4143 8.6450 8.6450 9.0734 9.0734 9.2032 9.2032 9.4826 9.4826 10.0362 10.0362 10.1250 10.1250 10.5062 10.5062 10.6338 10.6338 13.1435 13.1435 13.3181 13.3181 13.5831 13.5831 16.4209 16.4209 17.2020 17.2020 k = 0.1455 0.1455-0.0000 ( 2658 PWs) bands (ev): -48.2590 -48.2590 -24.1057 -24.1057 -21.6348 -21.6348 -21.6243 -21.6243 -13.3519 -13.3519 -5.6332 -5.6332 -5.1564 -5.1564 -5.1310 -5.1310 0.1173 0.1173 2.0033 2.0033 2.1132 2.1132 8.4760 8.4760 8.7156 8.7156 9.0951 9.0951 9.2817 9.2817 9.5358 9.5358 10.0980 10.0980 10.1229 10.1229 10.5398 10.5398 10.6486 10.6486 13.0831 13.0831 13.2486 13.2486 13.5008 13.5008 16.3844 16.3844 17.1236 17.1236 k = 0.1364 0.1364-0.0000 ( 2654 PWs) bands (ev): -48.2590 -48.2590 -24.1050 -24.1050 -21.6331 -21.6331 -21.6238 -21.6238 -13.3564 -13.3564 -5.6338 -5.6338 -5.1649 -5.1649 -5.1407 -5.1407 0.1120 0.1120 2.0019 2.0019 2.1021 2.1021 8.5351 8.5351 8.7831 8.7831 9.1156 9.1156 9.3592 9.3592 9.5887 9.5887 10.1161 10.1161 10.1671 10.1671 10.5719 10.5719 10.6675 10.6675 13.0245 13.0245 13.1802 13.1802 13.4190 13.4190 16.3481 16.3481 17.0375 17.0375 k = 0.1273 0.1273-0.0000 ( 2658 PWs) bands (ev): -48.2590 -48.2590 -24.1043 -24.1043 -21.6316 -21.6316 -21.6234 -21.6234 -13.3607 -13.3607 -5.6344 -5.6344 -5.1727 -5.1727 -5.1499 -5.1499 0.1067 0.1067 2.0006 2.0006 2.0908 2.0908 8.5910 8.5910 8.8472 8.8472 9.1356 9.1356 9.4351 9.4351 9.6408 9.6408 10.1135 10.1135 10.2338 10.2338 10.6027 10.6027 10.6902 10.6902 12.9679 12.9679 13.1132 13.1132 13.3381 13.3381 16.3123 16.3123 16.9317 16.9317 k = 0.1182 0.1182-0.0000 ( 2658 PWs) bands (ev): -48.2591 -48.2591 -24.1037 -24.1037 -21.6301 -21.6301 -21.6230 -21.6230 -13.3647 -13.3647 -5.6351 -5.6351 -5.1798 -5.1798 -5.1585 -5.1585 0.1014 0.1014 1.9993 1.9993 2.0796 2.0796 8.6433 8.6433 8.9077 8.9077 9.1550 9.1550 9.5092 9.5092 9.6921 9.6921 10.1107 10.1107 10.3017 10.3017 10.6325 10.6325 10.7158 10.7158 12.9134 12.9134 13.0478 13.0478 13.2583 13.2583 16.2771 16.2771 16.8243 16.8243 k = 0.1091 0.1091-0.0000 ( 2658 PWs) bands (ev): -48.2591 -48.2591 -24.1032 -24.1032 -21.6287 -21.6287 -21.6226 -21.6226 -13.3686 -13.3686 -5.6358 -5.6358 -5.1860 -5.1860 -5.1666 -5.1666 0.0962 0.0962 1.9982 1.9982 2.0685 2.0685 8.6916 8.6916 8.9643 8.9643 9.1739 9.1739 9.5811 9.5811 9.7421 9.7421 10.1081 10.1081 10.3693 10.3693 10.6620 10.6620 10.7433 10.7433 12.8613 12.8613 12.9843 12.9843 13.1802 13.1802 16.2430 16.2430 16.7188 16.7188 k = 0.1000 0.1000-0.0000 ( 2658 PWs) bands (ev): -48.2592 -48.2592 -24.1027 -24.1027 -21.6274 -21.6274 -21.6222 -21.6222 -13.3722 -13.3722 -5.6365 -5.6365 -5.1915 -5.1915 -5.1741 -5.1741 0.0911 0.0911 1.9971 1.9971 2.0578 2.0578 8.7358 8.7358 9.0171 9.0171 9.1923 9.1923 9.6506 9.6506 9.7905 9.7905 10.1059 10.1059 10.4357 10.4357 10.6918 10.6918 10.7718 10.7718 12.8117 12.8117 12.9231 12.9231 13.1041 13.1041 16.2100 16.2100 16.6172 16.6172 k = 0.0909 0.0909-0.0000 ( 2644 PWs) bands (ev): -48.2590 -48.2590 -24.1021 -24.1021 -21.6261 -21.6261 -21.6218 -21.6218 -13.3756 -13.3756 -5.6373 -5.6373 -5.1962 -5.1962 -5.1810 -5.1810 0.0863 0.0863 1.9962 1.9962 2.0475 2.0475 8.7755 8.7755 9.0659 9.0659 9.2101 9.2101 9.7173 9.7173 9.8370 9.8370 10.1039 10.1039 10.4997 10.4997 10.7221 10.7221 10.8004 10.8004 12.7647 12.7647 12.8645 12.8645 13.0308 13.0308 16.1785 16.1785 16.5206 16.5206 k = 0.0818 0.0818-0.0000 ( 2654 PWs) bands (ev): -48.2592 -48.2592 -24.1017 -24.1017 -21.6251 -21.6251 -21.6215 -21.6215 -13.3787 -13.3787 -5.6381 -5.6381 -5.2003 -5.2003 -5.1873 -5.1873 0.0816 0.0816 1.9953 1.9953 2.0377 2.0377 8.8107 8.8107 9.1105 9.1105 9.2271 9.2271 9.7807 9.7807 9.8811 9.8811 10.1022 10.1022 10.5602 10.5602 10.7532 10.7532 10.8284 10.8284 12.7207 12.7207 12.8086 12.8086 12.9611 12.9611 16.1489 16.1489 16.4300 16.4300 k = 0.0727 0.0727-0.0000 ( 2651 PWs) bands (ev): -48.2592 -48.2592 -24.1013 -24.1013 -21.6240 -21.6240 -21.6212 -21.6212 -13.3815 -13.3815 -5.6389 -5.6389 -5.2037 -5.2037 -5.1930 -5.1930 0.0773 0.0773 1.9945 1.9945 2.0287 2.0287 8.8413 8.8413 9.1510 9.1510 9.2430 9.2430 9.8402 9.8402 9.9224 9.9224 10.1009 10.1009 10.6160 10.6160 10.7852 10.7852 10.8551 10.8551 12.6797 12.6797 12.7558 12.7558 12.8958 12.8958 16.1213 16.1213 16.3465 16.3465 k = 0.0636 0.0636-0.0000 ( 2651 PWs) bands (ev): -48.2592 -48.2592 -24.1009 -24.1009 -21.6232 -21.6232 -21.6210 -21.6210 -13.3841 -13.3841 -5.6397 -5.6397 -5.2066 -5.2066 -5.1980 -5.1980 0.0734 0.0734 1.9938 1.9938 2.0204 2.0204 8.8676 8.8676 9.1871 9.1871 9.2576 9.2576 9.8952 9.8952 9.9605 9.9605 10.0998 10.0998 10.6659 10.6659 10.8178 10.8178 10.8802 10.8802 12.6422 12.6422 12.7062 12.7062 12.8363 12.8363 16.0962 16.0962 16.2706 16.2706 k = 0.0545 0.0545-0.0000 ( 2653 PWs) bands (ev): -48.2592 -48.2592 -24.1006 -24.1006 -21.6224 -21.6224 -21.6208 -21.6208 -13.3863 -13.3863 -5.6405 -5.6405 -5.2090 -5.2090 -5.2024 -5.2024 0.0699 0.0699 1.9932 1.9932 2.0130 2.0130 8.8897 8.8897 9.2189 9.2189 9.2708 9.2708 9.9450 9.9450 9.9948 9.9948 10.0990 10.0990 10.7089 10.7089 10.8506 10.8506 10.9031 10.9031 12.6084 12.6084 12.6601 12.6601 12.7835 12.7835 16.0737 16.0737 16.2032 16.2032 k = 0.0455 0.0455-0.0000 ( 2653 PWs) bands (ev): -48.2593 -48.2593 -24.1003 -24.1003 -21.6217 -21.6217 -21.6206 -21.6206 -13.3882 -13.3882 -5.6412 -5.6412 -5.2108 -5.2108 -5.2061 -5.2061 0.0668 0.0668 1.9928 1.9928 2.0067 2.0067 8.9079 8.9079 9.2460 9.2460 9.2822 9.2822 9.9887 9.9887 10.0249 10.0249 10.0985 10.0985 10.7446 10.7446 10.8826 10.8826 10.9235 10.9235 12.5787 12.5787 12.6180 12.6180 12.7384 12.7384 16.0541 16.0541 16.1449 16.1449 k = 0.0364 0.0364-0.0000 ( 2649 PWs) bands (ev): -48.2592 -48.2592 -24.1001 -24.1001 -21.6211 -21.6211 -21.6204 -21.6204 -13.3897 -13.3897 -5.6419 -5.6419 -5.2123 -5.2123 -5.2092 -5.2092 0.0642 0.0642 1.9924 1.9924 2.0013 2.0013 8.9223 8.9223 9.2685 9.2685 9.2918 9.2918 10.0256 10.0256 10.0502 10.0502 10.0984 10.0984 10.7730 10.7730 10.9122 10.9122 10.9409 10.9409 12.5535 12.5535 12.5807 12.5807 12.7017 12.7017 16.0377 16.0377 16.0963 16.0963 k = 0.0273 0.0273-0.0000 ( 2647 PWs) bands (ev): -48.2592 -48.2592 -24.0999 -24.0999 -21.6207 -21.6207 -21.6203 -21.6203 -13.3909 -13.3909 -5.6424 -5.6424 -5.2134 -5.2134 -5.2116 -5.2116 0.0622 0.0622 1.9920 1.9920 1.9971 1.9971 8.9333 8.9333 9.2862 9.2862 9.2993 9.2993 10.0548 10.0548 10.0703 10.0703 10.0989 10.0989 10.7944 10.7944 10.9376 10.9376 10.9549 10.9549 12.5333 12.5333 12.5496 12.5496 12.6734 12.6734 16.0248 16.0248 16.0579 16.0579 k = 0.0182 0.0182-0.0000 ( 2639 PWs) bands (ev): -48.2591 -48.2591 -24.0997 -24.0997 -21.6203 -21.6203 -21.6201 -21.6201 -13.3918 -13.3918 -5.6427 -5.6427 -5.2141 -5.2141 -5.2133 -5.2133 0.0607 0.0607 1.9918 1.9918 1.9941 1.9941 8.9410 8.9410 9.2989 9.2989 9.3048 9.3048 10.0756 10.0756 10.0840 10.0840 10.1008 10.1008 10.8095 10.8095 10.9571 10.9571 10.9652 10.9652 12.5184 12.5184 12.5261 12.5261 12.6535 12.6535 16.0154 16.0154 16.0302 16.0302 k = 0.0091 0.0091-0.0000 ( 2615 PWs) bands (ev): -48.2588 -48.2588 -24.0995 -24.0995 -21.6201 -21.6201 -21.6200 -21.6200 -13.3923 -13.3923 -5.6430 -5.6430 -5.2145 -5.2145 -5.2143 -5.2143 0.0598 0.0598 1.9917 1.9917 1.9923 1.9923 8.9456 8.9456 9.3066 9.3066 9.3081 9.3081 10.0876 10.0876 10.0902 10.0902 10.1047 10.1047 10.8184 10.8184 10.9694 10.9694 10.9715 10.9715 12.5094 12.5094 12.5114 12.5114 12.6416 12.6416 16.0097 16.0097 16.0134 16.0134 k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -48.2587 -48.2587 -24.0994 -24.0994 -21.6199 -21.6199 -21.6199 -21.6199 -13.3925 -13.3925 -5.6431 -5.6431 -5.2147 -5.2147 -5.2147 -5.2147 0.0595 0.0595 1.9916 1.9916 1.9916 1.9916 8.9471 8.9471 9.3092 9.3092 9.3092 9.3092 10.0915 10.0915 10.0915 10.0915 10.1070 10.1070 10.8213 10.8213 10.9736 10.9736 10.9736 10.9736 12.5064 12.5064 12.5064 12.5064 12.6377 12.6377 16.0078 16.0078 16.0078 16.0078 k = 0.0000 0.0000 0.0000 ( 2601 PWs) bands (ev): -48.2587 -48.2587 -24.0994 -24.0994 -21.6199 -21.6199 -21.6199 -21.6199 -13.3925 -13.3925 -5.6431 -5.6431 -5.2147 -5.2147 -5.2147 -5.2147 0.0595 0.0595 1.9916 1.9916 1.9916 1.9916 8.9471 8.9471 9.3092 9.3092 9.3092 9.3092 10.0915 10.0915 10.0915 10.0915 10.1070 10.1070 10.8213 10.8213 10.9736 10.9736 10.9736 10.9736 12.5064 12.5064 12.5064 12.5064 12.6377 12.6377 16.0078 16.0078 16.0078 16.0078 k = 0.0074 0.0074 0.0074 ( 2619 PWs) bands (ev): -48.2589 -48.2589 -24.0995 -24.0995 -21.6201 -21.6201 -21.6200 -21.6200 -13.3924 -13.3924 -5.6430 -5.6430 -5.2145 -5.2145 -5.2144 -5.2144 0.0598 0.0598 1.9917 1.9917 1.9923 1.9923 8.9456 8.9456 9.3070 9.3070 9.3078 9.3078 10.0876 10.0876 10.0903 10.0903 10.1048 10.1048 10.8184 10.8184 10.9696 10.9696 10.9714 10.9714 12.5099 12.5099 12.5107 12.5107 12.6416 12.6416 16.0114 16.0114 16.0115 16.0115 k = 0.0147 0.0147 0.0147 ( 2643 PWs) bands (ev): -48.2592 -48.2592 -24.0997 -24.0997 -21.6203 -21.6203 -21.6202 -21.6202 -13.3918 -13.3918 -5.6427 -5.6427 -5.2138 -5.2138 -5.2136 -5.2136 0.0607 0.0607 1.9917 1.9917 1.9942 1.9942 8.9411 8.9411 9.3005 9.3005 9.3035 9.3035 10.0759 10.0759 10.0830 10.0830 10.1021 10.1021 10.8097 10.8097 10.9578 10.9578 10.9649 10.9649 12.5206 12.5206 12.5236 12.5236 12.6530 12.6530 16.0224 16.0224 16.0226 16.0226 k = 0.0221 0.0221 0.0221 ( 2649 PWs) bands (ev): -48.2592 -48.2592 -24.0999 -24.0999 -21.6205 -21.6205 -21.6204 -21.6204 -13.3910 -13.3910 -5.6423 -5.6423 -5.2128 -5.2128 -5.2123 -5.2123 0.0621 0.0621 1.9917 1.9917 1.9974 1.9974 8.9337 8.9337 9.2896 9.2896 9.2964 9.2964 10.0567 10.0567 10.0658 10.0658 10.1028 10.1028 10.7950 10.7950 10.9388 10.9388 10.9544 10.9544 12.5380 12.5380 12.5446 12.5446 12.6718 12.6718 16.0406 16.0406 16.0410 16.0410 k = 0.0294 0.0294 0.0294 ( 2649 PWs) bands (ev): -48.2592 -48.2592 -24.1000 -24.1000 -21.6208 -21.6208 -21.6207 -21.6207 -13.3898 -13.3898 -5.6418 -5.6418 -5.2113 -5.2113 -5.2104 -5.2104 0.0641 0.0641 1.9917 1.9917 2.0018 2.0018 8.9232 8.9232 9.2745 9.2745 9.2864 9.2864 10.0304 10.0304 10.0404 10.0404 10.1058 10.1058 10.7740 10.7740 10.9139 10.9139 10.9401 10.9401 12.5616 12.5616 12.5733 12.5733 12.6976 12.6976 16.0659 16.0659 16.0667 16.0667 k = 0.0368 0.0368 0.0368 ( 2646 PWs) bands (ev): -48.2592 -48.2592 -24.1002 -24.1002 -21.6211 -21.6211 -21.6210 -21.6210 -13.3882 -13.3882 -5.6410 -5.6410 -5.2094 -5.2094 -5.2081 -5.2081 0.0666 0.0666 1.9916 1.9916 2.0074 2.0074 8.9096 8.9096 9.2553 9.2553 9.2735 9.2735 9.9976 9.9976 10.0081 10.0081 10.1102 10.1102 10.7461 10.7461 10.8844 10.8844 10.9225 10.9225 12.5911 12.5911 12.6088 12.6088 12.7300 12.7300 16.0981 16.0981 16.0993 16.0993 k = 0.0441 0.0441 0.0441 ( 2644 PWs) bands (ev): -48.2591 -48.2591 -24.1005 -24.1005 -21.6215 -21.6215 -21.6215 -21.6215 -13.3864 -13.3864 -5.6399 -5.6399 -5.2071 -5.2071 -5.2052 -5.2052 0.0696 0.0696 1.9915 1.9915 2.0143 2.0143 8.8929 8.8929 9.2321 9.2321 9.2577 9.2577 9.9590 9.9590 9.9698 9.9698 10.1158 10.1158 10.7107 10.7107 10.8522 10.8522 10.9020 10.9020 12.6257 12.6257 12.6506 12.6506 12.7683 12.7683 16.1369 16.1369 16.1387 16.1387 k = 0.0515 0.0515 0.0515 ( 2650 PWs) bands (ev): -48.2592 -48.2592 -24.1009 -24.1009 -21.6221 -21.6221 -21.6220 -21.6220 -13.3842 -13.3842 -5.6387 -5.6387 -5.2043 -5.2043 -5.2017 -5.2017 0.0730 0.0730 1.9913 1.9913 2.0222 2.0222 8.8729 8.8729 9.2050 9.2050 9.2389 9.2389 9.9152 9.9152 9.9262 9.9262 10.1224 10.1224 10.6673 10.6673 10.8189 10.8189 10.8791 10.8791 12.6650 12.6650 12.6977 12.6977 12.8121 12.8121 16.1823 16.1823 16.1845 16.1845 k = 0.0588 0.0588 0.0588 ( 2656 PWs) bands (ev): -48.2592 -48.2592 -24.1013 -24.1013 -21.6227 -21.6227 -21.6225 -21.6225 -13.3817 -13.3817 -5.6371 -5.6371 -5.2011 -5.2011 -5.1978 -5.1978 0.0768 0.0768 1.9910 1.9910 2.0311 2.0311 8.8495 8.8495 9.1742 9.1742 9.2171 9.2171 9.8671 9.8671 9.8780 9.8780 10.1301 10.1301 10.6160 10.6160 10.7857 10.7857 10.8543 10.8543 12.7084 12.7084 12.7495 12.7495 12.8606 12.8606 16.2337 16.2337 16.2366 16.2366 k = 0.0662 0.0662 0.0662 ( 2656 PWs) bands (ev): -48.2592 -48.2592 -24.1017 -24.1017 -21.6234 -21.6234 -21.6232 -21.6232 -13.3789 -13.3789 -5.6352 -5.6352 -5.1975 -5.1975 -5.1933 -5.1933 0.0809 0.0809 1.9905 1.9905 2.0411 2.0411 8.8227 8.8227 9.1400 9.1400 9.1922 9.1922 9.8153 9.8153 9.8259 9.8259 10.1388 10.1388 10.5575 10.5575 10.7529 10.7529 10.8281 10.8281 12.7556 12.7556 12.8052 12.8052 12.9132 12.9132 16.2910 16.2910 16.2945 16.2945 k = 0.0735 0.0735 0.0735 ( 2656 PWs) bands (ev): -48.2592 -48.2592 -24.1021 -24.1021 -21.6241 -21.6241 -21.6238 -21.6238 -13.3759 -13.3759 -5.6330 -5.6330 -5.1935 -5.1935 -5.1883 -5.1883 0.0852 0.0852 1.9898 1.9898 2.0520 2.0520 8.7923 8.7923 9.1026 9.1026 9.1643 9.1643 9.7606 9.7606 9.7706 9.7706 10.1484 10.1484 10.4926 10.4926 10.7209 10.7209 10.8009 10.8009 12.8062 12.8062 12.8641 12.8641 12.9695 12.9695 16.3538 16.3538 16.3579 16.3579 k = 0.0809 0.0809 0.0809 ( 2653 PWs) bands (ev): -48.2591 -48.2591 -24.1026 -24.1026 -21.6249 -21.6249 -21.6246 -21.6246 -13.3725 -13.3725 -5.6304 -5.6304 -5.1890 -5.1890 -5.1828 -5.1828 0.0897 0.0897 1.9888 1.9888 2.0637 2.0637 8.7583 8.7583 9.0622 9.0622 9.1332 9.1332 9.7037 9.7037 9.7129 9.7129 10.1591 10.1591 10.4225 10.4225 10.6895 10.6895 10.7731 10.7731 12.8599 12.8599 12.9258 12.9258 13.0288 13.0288 16.4218 16.4218 16.4265 16.4265 k = 0.0882 0.0882 0.0882 ( 2647 PWs) bands (ev): -48.2590 -48.2590 -24.1031 -24.1031 -21.6257 -21.6257 -21.6254 -21.6254 -13.3689 -13.3689 -5.6273 -5.6273 -5.1842 -5.1842 -5.1768 -5.1768 0.0943 0.0943 1.9875 1.9875 2.0761 2.0761 8.7205 8.7205 9.0191 9.0191 9.0989 9.0989 9.6453 9.6453 9.6532 9.6532 10.1707 10.1707 10.3482 10.3482 10.6587 10.6587 10.7451 10.7451 12.9165 12.9165 12.9897 12.9897 13.0906 13.0906 16.4946 16.4946 16.4999 16.4999 k = 0.0956 0.0956 0.0956 ( 2647 PWs) bands (ev): -48.2590 -48.2590 -24.1037 -24.1037 -21.6267 -21.6267 -21.6263 -21.6263 -13.3651 -13.3651 -5.6237 -5.6237 -5.1789 -5.1789 -5.1703 -5.1703 0.0989 0.0989 1.9859 1.9859 2.0891 2.0891 8.6790 8.6790 8.9736 8.9736 9.0615 9.0615 9.5858 9.5858 9.5922 9.5922 10.1832 10.1832 10.2703 10.2703 10.6288 10.6288 10.7172 10.7172 12.9758 12.9758 13.0555 13.0555 13.1546 13.1546 16.5720 16.5720 16.5777 16.5777 k = 0.1029 0.1029 0.1029 ( 2647 PWs) bands (ev): -48.2589 -48.2589 -24.1043 -24.1043 -21.6277 -21.6277 -21.6272 -21.6272 -13.3610 -13.3610 -5.6195 -5.6195 -5.1732 -5.1732 -5.1633 -5.1633 0.1034 0.1034 1.9838 1.9838 2.1026 2.1026 8.6338 8.6338 8.9259 8.9259 9.0209 9.0209 9.5260 9.5260 9.5304 9.5304 10.1887 10.1887 10.1976 10.1976 10.5998 10.5998 10.6898 10.6898 13.0376 13.0376 13.1228 13.1228 13.2203 13.2203 16.6534 16.6534 16.6596 16.6596 k = 0.1103 0.1103 0.1103 ( 2656 PWs) bands (ev): -48.2590 -48.2590 -24.1050 -24.1050 -21.6288 -21.6288 -21.6282 -21.6282 -13.3567 -13.3567 -5.6148 -5.6148 -5.1670 -5.1670 -5.1558 -5.1558 0.1077 0.1077 1.9812 1.9812 2.1164 2.1164 8.5850 8.5850 8.8762 8.8762 8.9772 8.9772 9.4663 9.4663 9.4682 9.4682 10.1066 10.1066 10.2112 10.2112 10.5719 10.5719 10.6631 10.6631 13.1017 13.1017 13.1912 13.1912 13.2875 13.2875 16.7387 16.7387 16.7453 16.7453 k = 0.1176 0.1176 0.1176 ( 2650 PWs) bands (ev): -48.2589 -48.2589 -24.1056 -24.1056 -21.6298 -21.6298 -21.6293 -21.6293 -13.3522 -13.3522 -5.6094 -5.6094 -5.1605 -5.1605 -5.1478 -5.1478 0.1119 0.1119 1.9781 1.9781 2.1304 2.1304 8.5329 8.5329 8.8247 8.8247 8.9304 8.9304 9.4061 9.4061 9.4071 9.4071 10.0220 10.0220 10.2264 10.2264 10.5454 10.5454 10.6374 10.6374 13.1681 13.1681 13.2606 13.2606 13.3559 13.3559 16.8275 16.8275 16.8344 16.8344 k = 0.1250 0.1250 0.1250 ( 2659 PWs) bands (ev): -48.2589 -48.2589 -24.1064 -24.1064 -21.6310 -21.6310 -21.6304 -21.6304 -13.3476 -13.3476 -5.6033 -5.6033 -5.1535 -5.1535 -5.1393 -5.1393 0.1156 0.1156 1.9744 1.9744 2.1444 2.1444 8.4776 8.4776 8.7716 8.7716 8.8806 8.8806 9.3444 9.3444 9.3489 9.3489 9.9361 9.9361 10.2425 10.2425 10.5203 10.5203 10.6130 10.6130 13.2365 13.2365 13.3308 13.3308 13.4253 13.4253 16.9195 16.9195 16.9265 16.9265 k = 0.1324 0.1324 0.1324 ( 2659 PWs) bands (ev): -48.2589 -48.2589 -24.1071 -24.1071 -21.6323 -21.6323 -21.6316 -21.6316 -13.3427 -13.3427 -5.5965 -5.5965 -5.1461 -5.1461 -5.1304 -5.1304 0.1190 0.1190 1.9701 1.9701 2.1583 2.1583 8.4195 8.4195 8.7170 8.7170 8.8280 8.8280 9.2835 9.2835 9.2920 9.2920 9.8493 9.8493 10.2594 10.2594 10.4968 10.4968 10.5899 10.5899 13.3068 13.3068 13.4016 13.4016 13.4956 13.4956 17.0143 17.0143 17.0214 17.0214 k = 0.1397 0.1397 0.1397 ( 2653 PWs) bands (ev): -48.2588 -48.2588 -24.1079 -24.1079 -21.6335 -21.6335 -21.6328 -21.6328 -13.3378 -13.3378 -5.5889 -5.5889 -5.1384 -5.1384 -5.1210 -5.1210 0.1218 0.1218 1.9650 1.9650 2.1719 2.1719 8.3592 8.3592 8.6610 8.6610 8.7727 8.7727 9.2236 9.2236 9.2366 9.2366 9.7618 9.7618 10.2771 10.2771 10.4751 10.4751 10.5683 10.5683 13.3788 13.3788 13.4729 13.4729 13.5665 13.5665 17.1117 17.1117 17.1186 17.1186 k = 0.1471 0.1471 0.1471 ( 2653 PWs) bands (ev): -48.2587 -48.2587 -24.1087 -24.1087 -21.6348 -21.6348 -21.6341 -21.6341 -13.3327 -13.3327 -5.5805 -5.5805 -5.1302 -5.1302 -5.1111 -5.1111 0.1241 0.1241 1.9592 1.9592 2.1850 2.1850 8.2970 8.2970 8.6037 8.6037 8.7149 8.7149 9.1651 9.1651 9.1831 9.1831 9.6739 9.6739 10.2955 10.2955 10.4553 10.4553 10.5485 10.5485 13.4524 13.4524 13.5446 13.5446 13.6380 13.6380 17.2113 17.2113 17.2180 17.2180 k = 0.1544 0.1544 0.1544 ( 2659 PWs) bands (ev): -48.2587 -48.2587 -24.1096 -24.1096 -21.6362 -21.6362 -21.6354 -21.6354 -13.3275 -13.3275 -5.5712 -5.5712 -5.1216 -5.1216 -5.1008 -5.1008 0.1256 0.1256 1.9525 1.9525 2.1973 2.1973 8.2335 8.2335 8.5450 8.5450 8.6549 8.6549 9.1082 9.1082 9.1316 9.1316 9.5860 9.5860 10.3147 10.3147 10.4375 10.4375 10.5303 10.5303 13.5273 13.5273 13.6166 13.6166 13.7099 13.7099 17.3129 17.3129 17.3190 17.3190 k = 0.1618 0.1618 0.1618 ( 2659 PWs) bands (ev): -48.2587 -48.2587 -24.1104 -24.1104 -21.6375 -21.6375 -21.6367 -21.6367 -13.3222 -13.3222 -5.5610 -5.5610 -5.1127 -5.1127 -5.0901 -5.0901 0.1265 0.1265 1.9450 1.9450 2.2087 2.2087 8.1692 8.1692 8.4852 8.4852 8.5928 8.5928 9.0530 9.0530 9.0822 9.0822 9.4981 9.4981 10.3346 10.3346 10.4218 10.4218 10.5140 10.5140 13.6035 13.6035 13.6888 13.6888 13.7823 13.7823 17.4162 17.4162 17.4215 17.4215 k = 0.1691 0.1691 0.1691 ( 2659 PWs) bands (ev): -48.2586 -48.2586 -24.1113 -24.1113 -21.6390 -21.6390 -21.6381 -21.6381 -13.3168 -13.3168 -5.5499 -5.5499 -5.1033 -5.1033 -5.0790 -5.0790 0.1265 0.1265 1.9366 1.9366 2.2190 2.2190 8.1048 8.1048 8.4243 8.4243 8.5290 8.5290 8.9997 8.9997 9.0351 9.0351 9.4104 9.4104 10.3550 10.3550 10.4083 10.4083 10.4996 10.4996 13.6807 13.6807 13.7611 13.7611 13.8551 13.8551 17.5208 17.5208 17.5251 17.5251 k = 0.1765 0.1765 0.1765 ( 2659 PWs) bands (ev): -48.2585 -48.2585 -24.1122 -24.1122 -21.6404 -21.6404 -21.6395 -21.6395 -13.3114 -13.3114 -5.5378 -5.5378 -5.0936 -5.0936 -5.0674 -5.0674 0.1256 0.1256 1.9273 1.9273 2.2278 2.2278 8.0408 8.0408 8.3624 8.3624 8.4636 8.4636 8.9485 8.9485 8.9903 8.9903 9.3232 9.3232 10.3757 10.3757 10.3974 10.3974 10.4871 10.4871 13.7587 13.7587 13.8336 13.8336 13.9282 13.9282 17.6265 17.6265 17.6295 17.6295 k = 0.1838 0.1838 0.1838 ( 2659 PWs) bands (ev): -48.2585 -48.2585 -24.1131 -24.1131 -21.6419 -21.6419 -21.6410 -21.6410 -13.3059 -13.3059 -5.5247 -5.5247 -5.0835 -5.0835 -5.0555 -5.0555 0.1238 0.1238 1.9170 1.9170 2.2351 2.2351 7.9778 7.9778 8.2997 8.2997 8.3971 8.3971 8.8994 8.8994 8.9478 8.9478 9.2365 9.2365 10.3860 10.3860 10.3996 10.3996 10.4765 10.4765 13.8373 13.8373 13.9062 13.9062 14.0015 14.0015 17.7330 17.7330 17.7342 17.7342 k = 0.1912 0.1912 0.1912 ( 2659 PWs) bands (ev): -48.2584 -48.2584 -24.1141 -24.1141 -21.6434 -21.6434 -21.6425 -21.6425 -13.3004 -13.3004 -5.5106 -5.5106 -5.0731 -5.0731 -5.0432 -5.0432 0.1210 0.1210 1.9057 1.9057 2.2406 2.2406 7.9162 7.9162 8.2362 8.2362 8.3295 8.3295 8.8525 8.8525 8.9078 8.9078 9.1505 9.1505 10.3799 10.3799 10.4210 10.4210 10.4679 10.4679 13.9164 13.9164 13.9788 13.9788 14.0751 14.0751 17.8389 17.8389 17.8400 17.8400 k = 0.1985 0.1985 0.1985 ( 2659 PWs) bands (ev): -48.2584 -48.2584 -24.1150 -24.1150 -21.6449 -21.6449 -21.6440 -21.6440 -13.2949 -13.2949 -5.4955 -5.4955 -5.0623 -5.0623 -5.0305 -5.0305 0.1172 0.1172 1.8934 1.8934 2.2441 2.2441 7.8566 7.8566 8.1721 8.1721 8.2612 8.2612 8.8078 8.8078 8.8702 8.8702 9.0654 9.0654 10.3752 10.3752 10.4437 10.4437 10.4613 10.4613 13.9956 13.9956 14.0513 14.0513 14.1488 14.1488 17.9432 17.9432 17.9470 17.9470 k = 0.2059 0.2059 0.2059 ( 2656 PWs) bands (ev): -48.2583 -48.2583 -24.1160 -24.1160 -21.6464 -21.6464 -21.6455 -21.6455 -13.2894 -13.2894 -5.4794 -5.4794 -5.0512 -5.0512 -5.0175 -5.0175 0.1124 0.1124 1.8801 1.8801 2.2453 2.2453 7.7994 7.7994 8.1076 8.1076 8.1924 8.1924 8.7654 8.7654 8.8351 8.8351 8.9812 8.9812 10.3727 10.3727 10.4567 10.4567 10.4670 10.4670 14.0749 14.0749 14.1238 14.1238 14.2227 14.2227 18.0467 18.0467 18.0537 18.0537 k = 0.2132 0.2132 0.2132 ( 2653 PWs) bands (ev): -48.2582 -48.2582 -24.1170 -24.1170 -21.6480 -21.6480 -21.6471 -21.6471 -13.2839 -13.2839 -5.4622 -5.4622 -5.0398 -5.0398 -5.0042 -5.0042 0.1064 0.1064 1.8658 1.8658 2.2441 2.2441 7.7450 7.7450 8.0429 8.0429 8.1233 8.1233 8.7252 8.7252 8.8024 8.8024 8.8982 8.8982 10.3723 10.3723 10.4540 10.4540 10.4907 10.4907 14.1540 14.1540 14.1962 14.1962 14.2967 14.2967 18.1487 18.1487 18.1598 18.1598 k = 0.2206 0.2206 0.2206 ( 2659 PWs) bands (ev): -48.2582 -48.2582 -24.1180 -24.1180 -21.6496 -21.6496 -21.6487 -21.6487 -13.2784 -13.2784 -5.4440 -5.4440 -5.0280 -5.0280 -4.9906 -4.9906 0.0993 0.0993 1.8505 1.8505 2.2403 2.2403 7.6938 7.6938 7.9780 7.9780 8.0540 8.0540 8.6873 8.6873 8.7722 8.7722 8.8165 8.8165 10.3741 10.3741 10.4534 10.4534 10.5148 10.5148 14.2328 14.2328 14.2684 14.2684 14.3708 14.3708 18.2487 18.2487 18.2646 18.2646 k = 0.2279 0.2279 0.2279 ( 2659 PWs) bands (ev): -48.2581 -48.2581 -24.1190 -24.1190 -21.6511 -21.6511 -21.6503 -21.6503 -13.2730 -13.2730 -5.4248 -5.4248 -5.0160 -5.0160 -4.9768 -4.9768 0.0911 0.0911 1.8342 1.8342 2.2338 2.2338 7.6461 7.6461 7.9132 7.9132 7.9848 7.9848 8.6514 8.6514 8.7365 8.7365 8.7444 8.7444 10.3781 10.3781 10.4547 10.4547 10.5392 10.5392 14.3110 14.3110 14.3405 14.3405 14.4447 14.4447 18.3461 18.3461 18.3677 18.3677 k = 0.2353 0.2353 0.2353 ( 2653 PWs) bands (ev): -48.2580 -48.2580 -24.1200 -24.1200 -21.6527 -21.6527 -21.6518 -21.6518 -13.2676 -13.2676 -5.4046 -5.4046 -5.0038 -5.0038 -4.9627 -4.9627 0.0817 0.0817 1.8170 1.8170 2.2244 2.2244 7.6020 7.6020 7.8487 7.8487 7.9158 7.9158 8.6163 8.6163 8.6594 8.6594 8.7190 8.7190 10.3841 10.3841 10.4580 10.4580 10.5639 10.5639 14.3885 14.3885 14.4122 14.4122 14.5186 14.5186 18.4402 18.4402 18.4683 18.4683 k = 0.2426 0.2426 0.2426 ( 2665 PWs) bands (ev): -48.2580 -48.2580 -24.1211 -24.1211 -21.6543 -21.6543 -21.6535 -21.6535 -13.2623 -13.2623 -5.3834 -5.3834 -4.9913 -4.9913 -4.9483 -4.9483 0.0712 0.0712 1.7988 1.7988 2.2120 2.2120 7.5617 7.5617 7.7845 7.7845 7.8472 7.8472 8.5703 8.5703 8.5974 8.5974 8.6959 8.6959 10.3923 10.3923 10.4633 10.4633 10.5889 10.5889 14.4653 14.4653 14.4837 14.4837 14.5922 14.5922 18.5301 18.5301 18.5656 18.5656 k = 0.2500 0.2500 0.2500 ( 2671 PWs) bands (ev): -48.2580 -48.2580 -24.1221 -24.1221 -21.6559 -21.6559 -21.6551 -21.6551 -13.2570 -13.2570 -5.3612 -5.3612 -4.9785 -4.9785 -4.9338 -4.9338 0.0596 0.0596 1.7798 1.7798 2.1967 2.1967 7.5251 7.5251 7.7211 7.7211 7.7792 7.7792 8.5004 8.5004 8.5635 8.5635 8.6750 8.6750 10.4026 10.4026 10.4706 10.4706 10.6141 10.6141 14.5411 14.5411 14.5547 14.5547 14.6654 14.6654 18.6150 18.6150 18.6587 18.6587 k = 0.2574 0.2574 0.2574 ( 2668 PWs) bands (ev): -48.2579 -48.2579 -24.1231 -24.1231 -21.6575 -21.6575 -21.6567 -21.6567 -13.2519 -13.2519 -5.3382 -5.3382 -4.9655 -4.9655 -4.9191 -4.9191 0.0469 0.0469 1.7600 1.7600 2.1783 2.1783 7.4921 7.4921 7.6585 7.6585 7.7117 7.7117 8.4284 8.4284 8.5361 8.5361 8.6564 8.6564 10.4149 10.4149 10.4798 10.4798 10.6393 10.6393 14.6158 14.6158 14.6253 14.6253 14.7381 14.7381 18.6938 18.6938 18.7464 18.7464 k = 0.2647 0.2647 0.2647 ( 2656 PWs) bands (ev): -48.2577 -48.2577 -24.1241 -24.1241 -21.6590 -21.6590 -21.6582 -21.6582 -13.2468 -13.2468 -5.3142 -5.3142 -4.9524 -4.9524 -4.9043 -4.9043 0.0332 0.0332 1.7394 1.7394 2.1570 2.1570 7.4622 7.4622 7.5974 7.5974 7.6451 7.6451 8.3584 8.3584 8.5116 8.5116 8.6398 8.6398 10.4292 10.4292 10.4909 10.4909 10.6647 10.6647 14.6895 14.6895 14.6953 14.6953 14.8101 14.8101 18.7655 18.7655 18.8274 18.8274 k = 0.2721 0.2721 0.2721 ( 2659 PWs) bands (ev): -48.2577 -48.2577 -24.1251 -24.1251 -21.6606 -21.6606 -21.6598 -21.6598 -13.2418 -13.2418 -5.2895 -5.2895 -4.9391 -4.9391 -4.8893 -4.8893 0.0184 0.0184 1.7181 1.7181 2.1327 2.1327 7.4343 7.4343 7.5384 7.5384 7.5795 7.5795 8.2912 8.2912 8.4894 8.4894 8.6252 8.6252 10.4454 10.4454 10.5040 10.5040 10.6901 10.6901 14.7620 14.7620 14.7647 14.7647 14.8814 14.8814 18.8287 18.8287 18.9000 18.9000 k = 0.2794 0.2794 0.2794 ( 2659 PWs) bands (ev): -48.2576 -48.2576 -24.1261 -24.1261 -21.6621 -21.6621 -21.6614 -21.6614 -13.2369 -13.2369 -5.2640 -5.2640 -4.9256 -4.9256 -4.8743 -4.8743 0.0027 0.0027 1.6962 1.6962 2.1057 2.1057 7.4062 7.4062 7.4836 7.4836 7.5148 7.5148 8.2275 8.2275 8.4692 8.4692 8.6125 8.6125 10.4635 10.4635 10.5189 10.5189 10.7155 10.7155 14.8332 14.8332 14.8334 14.8334 14.9517 14.9517 18.8823 18.8823 18.9625 18.9625 k = 0.2868 0.2868 0.2868 ( 2659 PWs) bands (ev): -48.2576 -48.2576 -24.1271 -24.1271 -21.6637 -21.6637 -21.6629 -21.6629 -13.2321 -13.2321 -5.2378 -5.2378 -4.9121 -4.9121 -4.8592 -4.8592 -0.0140 -0.0140 1.6738 1.6738 2.0759 2.0759 7.3725 7.3725 7.4378 7.4378 7.4513 7.4513 8.1678 8.1678 8.4511 8.4511 8.6016 8.6016 10.4834 10.4834 10.5356 10.5356 10.7408 10.7408 14.9013 14.9013 14.9031 14.9031 15.0209 15.0209 18.9248 18.9248 19.0131 19.0131 k = 0.2941 0.2941 0.2941 ( 2653 PWs) bands (ev): -48.2574 -48.2574 -24.1280 -24.1280 -21.6652 -21.6652 -21.6644 -21.6644 -13.2274 -13.2274 -5.2110 -5.2110 -4.8984 -4.8984 -4.8442 -4.8442 -0.0316 -0.0316 1.6509 1.6509 2.0437 2.0437 7.3283 7.3283 7.3891 7.3891 7.4051 7.4051 8.1129 8.1129 8.4350 8.4350 8.5923 8.5923 10.5051 10.5051 10.5541 10.5541 10.7660 10.7660 14.9683 14.9683 14.9716 14.9716 15.0889 15.0889 18.9553 18.9553 19.0499 19.0499 k = 0.3015 0.3015 0.3015 ( 2656 PWs) bands (ev): -48.2574 -48.2574 -24.1290 -24.1290 -21.6667 -21.6667 -21.6660 -21.6660 -13.2228 -13.2228 -5.1836 -5.1836 -4.8847 -4.8847 -4.8291 -4.8291 -0.0500 -0.0500 1.6276 1.6276 2.0092 2.0092 7.2773 7.2773 7.3282 7.3282 7.3813 7.3813 8.0636 8.0636 8.4208 8.4208 8.5845 8.5845 10.5284 10.5284 10.5744 10.5744 10.7910 10.7910 15.0344 15.0344 15.0387 15.0387 15.1556 15.1556 18.9730 18.9730 19.0714 19.0714 k = 0.3088 0.3088 0.3088 ( 2656 PWs) bands (ev): -48.2573 -48.2573 -24.1299 -24.1299 -21.6681 -21.6681 -21.6675 -21.6675 -13.2184 -13.2184 -5.1558 -5.1558 -4.8710 -4.8710 -4.8141 -4.8141 -0.0691 -0.0691 1.6041 1.6041 1.9726 1.9726 7.2241 7.2241 7.2688 7.2688 7.3606 7.3606 8.0209 8.0209 8.4084 8.4084 8.5782 8.5782 10.5533 10.5533 10.5962 10.5962 10.8157 10.8157 15.0993 15.0993 15.1042 15.1042 15.2209 15.2209 18.9778 18.9778 19.0771 19.0771 k = 0.3162 0.3162 0.3162 ( 2656 PWs) bands (ev): -48.2573 -48.2573 -24.1309 -24.1309 -21.6696 -21.6696 -21.6689 -21.6689 -13.2141 -13.2141 -5.1276 -5.1276 -4.8572 -4.8572 -4.7992 -4.7992 -0.0889 -0.0889 1.5804 1.5804 1.9343 1.9343 7.1710 7.1710 7.2109 7.2109 7.3399 7.3399 7.9854 7.9854 8.3977 8.3977 8.5731 8.5731 10.5796 10.5796 10.6197 10.6197 10.8401 10.8401 15.1630 15.1630 15.1682 15.1682 15.2847 15.2847 18.9699 18.9699 19.0671 19.0671 k = 0.3235 0.3235 0.3235 ( 2650 PWs) bands (ev): -48.2571 -48.2571 -24.1317 -24.1317 -21.6709 -21.6709 -21.6703 -21.6703 -13.2099 -13.2099 -5.0992 -5.0992 -4.8434 -4.8434 -4.7845 -4.7845 -0.1092 -0.1092 1.5566 1.5566 1.8945 1.8945 7.1186 7.1186 7.1546 7.1546 7.3174 7.3174 7.9580 7.9580 8.3889 8.3889 8.5691 8.5691 10.6073 10.6073 10.6446 10.6446 10.8642 10.8642 15.2254 15.2254 15.2304 15.2304 15.3470 15.3470 18.9504 18.9504 19.0432 19.0432 k = 0.3309 0.3309 0.3309 ( 2644 PWs) bands (ev): -48.2570 -48.2570 -24.1326 -24.1326 -21.6723 -21.6723 -21.6717 -21.6717 -13.2058 -13.2058 -5.0707 -5.0707 -4.8296 -4.8296 -4.7699 -4.7699 -0.1300 -0.1300 1.5328 1.5328 1.8536 1.8536 7.0674 7.0674 7.1000 7.1000 7.2923 7.2923 7.9389 7.9389 8.3817 8.3817 8.5662 8.5662 10.6361 10.6361 10.6708 10.6708 10.8878 10.8878 15.2865 15.2865 15.2909 15.2909 15.4076 15.4076 18.9206 18.9206 19.0077 19.0077 k = 0.3382 0.3382 0.3382 ( 2644 PWs) bands (ev): -48.2570 -48.2570 -24.1335 -24.1335 -21.6736 -21.6736 -21.6731 -21.6731 -13.2019 -13.2019 -5.0421 -5.0421 -4.8159 -4.8159 -4.7556 -4.7556 -0.1512 -0.1512 1.5091 1.5091 1.8117 1.8117 7.0178 7.0178 7.0472 7.0472 7.2642 7.2642 7.9280 7.9280 8.3763 8.3763 8.5642 8.5642 10.6661 10.6661 10.6983 10.6983 10.9109 10.9109 15.3459 15.3459 15.3496 15.3496 15.4665 15.4665 18.8819 18.8819 18.9632 18.9632 k = 0.3456 0.3456 0.3456 ( 2650 PWs) bands (ev): -48.2570 -48.2570 -24.1343 -24.1343 -21.6749 -21.6749 -21.6744 -21.6744 -13.1981 -13.1981 -5.0137 -5.0137 -4.8023 -4.8023 -4.7415 -4.7415 -0.1727 -0.1727 1.4857 1.4857 1.7692 1.7692 6.9697 6.9697 6.9963 6.9963 7.2330 7.2330 7.9249 7.9249 8.3726 8.3726 8.5630 8.5630 10.6970 10.6970 10.7268 10.7268 10.9335 10.9335 15.4038 15.4038 15.4064 15.4064 15.5238 15.5238 18.8359 18.8359 18.9116 18.9116 k = 0.3529 0.3529 0.3529 ( 2650 PWs) bands (ev): -48.2569 -48.2569 -24.1351 -24.1351 -21.6762 -21.6762 -21.6757 -21.6757 -13.1945 -13.1945 -4.9855 -4.9855 -4.7887 -4.7887 -4.7277 -4.7277 -0.1944 -0.1944 1.4625 1.4625 1.7265 1.7265 6.9233 6.9233 6.9473 6.9473 7.1992 7.1992 7.9284 7.9284 8.3707 8.3707 8.5624 8.5624 10.7286 10.7286 10.7563 10.7563 10.9555 10.9555 15.4599 15.4599 15.4612 15.4612 15.5792 15.5792 18.7841 18.7841 18.8544 18.8544 k = 0.3603 0.3603 0.3603 ( 2656 PWs) bands (ev): -48.2569 -48.2569 -24.1359 -24.1359 -21.6774 -21.6774 -21.6770 -21.6770 -13.1911 -13.1911 -4.9578 -4.9578 -4.7752 -4.7752 -4.7143 -4.7143 -0.2162 -0.2162 1.4398 1.4398 1.6838 1.6838 6.8787 6.8787 6.9002 6.9002 7.1635 7.1635 7.9376 7.9376 8.3707 8.3707 8.5625 8.5625 10.7608 10.7608 10.7865 10.7865 10.9769 10.9769 15.5140 15.5140 15.5142 15.5142 15.6328 15.6328 18.7279 18.7279 18.7932 18.7932 k = 0.3676 0.3676 0.3676 ( 2656 PWs) bands (ev): -48.2569 -48.2569 -24.1367 -24.1367 -21.6785 -21.6785 -21.6782 -21.6782 -13.1877 -13.1877 -4.9307 -4.9307 -4.7618 -4.7618 -4.7012 -4.7012 -0.2379 -0.2379 1.4175 1.4175 1.6415 1.6415 6.8360 6.8360 6.8552 6.8552 7.1266 7.1266 7.9512 7.9512 8.3725 8.3725 8.5630 8.5630 10.7934 10.7934 10.8173 10.8173 10.9975 10.9975 15.5648 15.5648 15.5665 15.5665 15.6845 15.6845 18.6685 18.6685 18.7291 18.7291 k = 0.3750 0.3750 0.3750 ( 2647 PWs) bands (ev): -48.2567 -48.2567 -24.1374 -24.1374 -21.6796 -21.6796 -21.6793 -21.6793 -13.1846 -13.1846 -4.9044 -4.9044 -4.7483 -4.7483 -4.6886 -4.6886 -0.2594 -0.2594 1.3959 1.3959 1.5997 1.5997 6.7953 6.7953 6.8124 6.8124 7.0892 7.0892 7.9678 7.9678 8.3763 8.3763 8.5640 8.5640 10.8262 10.8262 10.8485 10.8485 11.0174 11.0174 15.6135 15.6135 15.6167 15.6167 15.7343 15.7343 18.6070 18.6070 18.6632 18.6632 k = 0.3824 0.3824 0.3824 ( 2647 PWs) bands (ev): -48.2567 -48.2567 -24.1380 -24.1380 -21.6806 -21.6806 -21.6804 -21.6804 -13.1816 -13.1816 -4.8790 -4.8790 -4.7350 -4.7350 -4.6764 -4.6764 -0.2807 -0.2807 1.3749 1.3749 1.5589 1.5589 6.7566 6.7566 6.7717 6.7717 7.0518 7.0518 7.9865 7.9865 8.3823 8.3823 8.5652 8.5652 10.8589 10.8589 10.8797 10.8797 11.0365 11.0365 15.6601 15.6601 15.6648 15.6648 15.7820 15.7820 18.5444 18.5444 18.5965 18.5965 k = 0.3897 0.3897 0.3897 ( 2647 PWs) bands (ev): -48.2567 -48.2567 -24.1387 -24.1387 -21.6816 -21.6816 -21.6814 -21.6814 -13.1787 -13.1787 -4.8549 -4.8549 -4.7216 -4.7216 -4.6647 -4.6647 -0.3016 -0.3016 1.3548 1.3548 1.5192 1.5192 6.7199 6.7199 6.7331 6.7331 7.0150 7.0150 8.0061 8.0061 8.3904 8.3904 8.5668 8.5668 10.8914 10.8914 10.9109 10.9109 11.0547 11.0547 15.7045 15.7045 15.7106 15.7106 15.8276 15.8276 18.4815 18.4815 18.5298 18.5298 k = 0.3971 0.3971 0.3971 ( 2650 PWs) bands (ev): -48.2566 -48.2566 -24.1393 -24.1393 -21.6826 -21.6826 -21.6824 -21.6824 -13.1760 -13.1760 -4.8321 -4.8321 -4.7081 -4.7081 -4.6536 -4.6536 -0.3219 -0.3219 1.3355 1.3355 1.4809 1.4809 6.6854 6.6854 6.6969 6.6969 6.9792 6.9792 8.0256 8.0256 8.4008 8.4008 8.5685 8.5685 10.9234 10.9234 10.9417 10.9417 11.0721 11.0721 15.7468 15.7468 15.7540 15.7540 15.8710 15.8710 18.4191 18.4191 18.4639 18.4639 k = 0.4044 0.4044 0.4044 ( 2650 PWs) bands (ev): -48.2566 -48.2566 -24.1399 -24.1399 -21.6835 -21.6835 -21.6833 -21.6833 -13.1735 -13.1735 -4.8110 -4.8110 -4.6946 -4.6946 -4.6430 -4.6430 -0.3416 -0.3416 1.3171 1.3171 1.4443 1.4443 6.6531 6.6531 6.6630 6.6630 6.9449 6.9449 8.0445 8.0445 8.4133 8.4133 8.5703 8.5703 10.9547 10.9547 10.9720 10.9720 11.0884 11.0884 15.7868 15.7868 15.7949 15.7949 15.9122 15.9122 18.3579 18.3579 18.3994 18.3994 k = 0.4118 0.4118 0.4118 ( 2650 PWs) bands (ev): -48.2566 -48.2566 -24.1405 -24.1405 -21.6843 -21.6843 -21.6841 -21.6841 -13.1712 -13.1712 -4.7916 -4.7916 -4.6810 -4.6810 -4.6331 -4.6331 -0.3605 -0.3605 1.2998 1.2998 1.4095 1.4095 6.6230 6.6230 6.6314 6.6314 6.9122 6.9122 8.0619 8.0619 8.4279 8.4279 8.5721 8.5721 10.9849 10.9849 11.0014 11.0014 11.1038 11.1038 15.8246 15.8246 15.8332 15.8332 15.9509 15.9509 18.2986 18.2986 18.3370 18.3370 k = 0.4191 0.4191 0.4191 ( 2644 PWs) bands (ev): -48.2565 -48.2565 -24.1409 -24.1409 -21.6851 -21.6851 -21.6849 -21.6849 -13.1690 -13.1690 -4.7741 -4.7741 -4.6674 -4.6674 -4.6238 -4.6238 -0.3785 -0.3785 1.2836 1.2836 1.3768 1.3768 6.5951 6.5951 6.6022 6.6022 6.8814 6.8814 8.0777 8.0777 8.4441 8.4441 8.5740 8.5740 11.0139 11.0139 11.0298 11.0298 11.1181 11.1181 15.8601 15.8601 15.8689 15.8689 15.9872 15.9872 18.2418 18.2418 18.2772 18.2772 k = 0.4265 0.4265 0.4265 ( 2644 PWs) bands (ev): -48.2564 -48.2564 -24.1414 -24.1414 -21.6858 -21.6858 -21.6856 -21.6856 -13.1670 -13.1670 -4.7585 -4.7585 -4.6540 -4.6540 -4.6152 -4.6152 -0.3955 -0.3955 1.2685 1.2685 1.3464 1.3464 6.5696 6.5696 6.5754 6.5754 6.8527 6.8527 8.0916 8.0916 8.4617 8.4617 8.5758 8.5758 11.0414 11.0414 11.0567 11.0567 11.1314 11.1314 15.8931 15.8931 15.9018 15.9018 16.0209 16.0209 18.1880 18.1880 18.2204 18.2204 k = 0.4338 0.4338 0.4338 ( 2638 PWs) bands (ev): -48.2563 -48.2563 -24.1418 -24.1418 -21.6864 -21.6864 -21.6863 -21.6863 -13.1652 -13.1652 -4.7449 -4.7449 -4.6407 -4.6407 -4.6073 -4.6073 -0.4113 -0.4113 1.2547 1.2547 1.3183 1.3183 6.5463 6.5463 6.5510 6.5510 6.8264 6.8264 8.1036 8.1036 8.4799 8.4799 8.5776 8.5776 11.0672 11.0672 11.0821 11.0821 11.1435 11.1435 15.9237 15.9237 15.9319 15.9319 16.0520 16.0520 18.1377 18.1377 18.1671 18.1671 k = 0.4412 0.4412 0.4412 ( 2632 PWs) bands (ev): -48.2562 -48.2562 -24.1421 -24.1421 -21.6870 -21.6870 -21.6868 -21.6868 -13.1636 -13.1636 -4.7331 -4.7331 -4.6281 -4.6281 -4.6001 -4.6001 -0.4258 -0.4258 1.2422 1.2422 1.2928 1.2928 6.5255 6.5255 6.5292 6.5292 6.8025 6.8025 8.1137 8.1137 8.4983 8.4983 8.5793 8.5793 11.0909 11.0909 11.1055 11.1055 11.1546 11.1546 15.9517 15.9517 15.9591 15.9591 16.0803 16.0803 18.0913 18.0913 18.1176 18.1176 k = 0.4485 0.4485 0.4485 ( 2629 PWs) bands (ev): -48.2562 -48.2562 -24.1425 -24.1425 -21.6875 -21.6875 -21.6874 -21.6874 -13.1622 -13.1622 -4.7230 -4.7230 -4.6161 -4.6161 -4.5938 -4.5938 -0.4388 -0.4388 1.2310 1.2310 1.2700 1.2700 6.5070 6.5070 6.5099 6.5099 6.7811 6.7811 8.1221 8.1221 8.5163 8.5163 8.5808 8.5808 11.1124 11.1124 11.1269 11.1269 11.1645 11.1645 15.9769 15.9769 15.9833 15.9833 16.1057 16.1057 18.0494 18.0494 18.0723 18.0723 k = 0.4559 0.4559 0.4559 ( 2629 PWs) bands (ev): -48.2561 -48.2561 -24.1428 -24.1428 -21.6880 -21.6880 -21.6878 -21.6878 -13.1609 -13.1609 -4.7146 -4.7146 -4.6053 -4.6053 -4.5882 -4.5882 -0.4504 -0.4504 1.2212 1.2212 1.2501 1.2501 6.4910 6.4910 6.4930 6.4930 6.7625 6.7625 8.1290 8.1290 8.5331 8.5331 8.5822 8.5822 11.1313 11.1313 11.1459 11.1459 11.1733 11.1733 15.9992 15.9992 16.0044 16.0044 16.1281 16.1281 18.0122 18.0122 18.0314 18.0314 k = 0.4632 0.4632 0.4632 ( 2626 PWs) bands (ev): -48.2561 -48.2561 -24.1430 -24.1430 -21.6883 -21.6883 -21.6882 -21.6882 -13.1598 -13.1598 -4.7076 -4.7076 -4.5957 -4.5957 -4.5834 -4.5834 -0.4604 -0.4604 1.2129 1.2129 1.2330 1.2330 6.4773 6.4773 6.4788 6.4788 6.7465 6.7465 8.1346 8.1346 8.5483 8.5483 8.5834 8.5834 11.1475 11.1475 11.1624 11.1624 11.1810 11.1810 16.0185 16.0185 16.0224 16.0224 16.1473 16.1473 17.9802 17.9802 17.9951 17.9951 k = 0.4706 0.4706 0.4706 ( 2608 PWs) bands (ev): -48.2559 -48.2559 -24.1431 -24.1431 -21.6885 -21.6885 -21.6885 -21.6885 -13.1590 -13.1590 -4.7020 -4.7020 -4.5875 -4.5875 -4.5795 -4.5795 -0.4687 -0.4687 1.2060 1.2060 1.2189 1.2189 6.4662 6.4662 6.4671 6.4671 6.7334 6.7334 8.1389 8.1389 8.5614 8.5614 8.5844 8.5844 11.1607 11.1607 11.1761 11.1761 11.1876 11.1876 16.0346 16.0346 16.0372 16.0372 16.1633 16.1633 17.9535 17.9535 17.9641 17.9641 k = 0.4779 0.4779 0.4779 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1433 -24.1433 -21.6888 -21.6888 -21.6888 -21.6888 -13.1583 -13.1583 -4.6978 -4.6978 -4.5811 -4.5811 -4.5765 -4.5765 -0.4752 -0.4752 1.2006 1.2006 1.2079 1.2079 6.4575 6.4575 6.4580 6.4580 6.7232 6.7232 8.1421 8.1421 8.5720 8.5720 8.5852 8.5852 11.1708 11.1708 11.1870 11.1870 11.1932 11.1932 16.0472 16.0472 16.0488 16.0488 16.1759 16.1759 17.9325 17.9325 17.9390 17.9390 k = 0.4853 0.4853 0.4853 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1434 -24.1434 -21.6889 -21.6889 -21.6889 -21.6889 -13.1578 -13.1578 -4.6948 -4.6948 -4.5763 -4.5763 -4.5743 -4.5743 -0.4799 -0.4799 1.1967 1.1967 1.2000 1.2000 6.4513 6.4513 6.4515 6.4515 6.7158 6.7158 8.1444 8.1444 8.5798 8.5798 8.5857 8.5857 11.1777 11.1777 11.1949 11.1949 11.1974 11.1974 16.0564 16.0564 16.0571 16.0571 16.1850 16.1850 17.9174 17.9174 17.9204 17.9204 k = 0.4926 0.4926 0.4926 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1435 -24.1435 -21.6890 -21.6890 -21.6890 -21.6890 -13.1575 -13.1575 -4.6930 -4.6930 -4.5735 -4.5735 -4.5730 -4.5730 -0.4827 -0.4827 1.1944 1.1944 1.1952 1.1952 6.4475 6.4475 6.4476 6.4476 6.7114 6.7114 8.1457 8.1457 8.5846 8.5846 8.5861 8.5861 11.1817 11.1817 11.1996 11.1996 11.2002 11.2002 16.0619 16.0619 16.0621 16.0621 16.1905 16.1905 17.9083 17.9083 17.9090 17.9090 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1435 -24.1435 -21.6891 -21.6891 -21.6891 -21.6891 -13.1574 -13.1574 -4.6924 -4.6924 -4.5725 -4.5725 -4.5725 -4.5725 -0.4837 -0.4837 1.1936 1.1936 1.1936 1.1936 6.4463 6.4463 6.4463 6.4463 6.7099 6.7099 8.1461 8.1461 8.5862 8.5862 8.5862 8.5862 11.1830 11.1830 11.2012 11.2012 11.2012 11.2012 16.0638 16.0638 16.0638 16.0638 16.1923 16.1923 17.9052 17.9052 17.9052 17.9052 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1435 -24.1435 -21.6891 -21.6891 -21.6891 -21.6891 -13.1574 -13.1574 -4.6924 -4.6924 -4.5725 -4.5725 -4.5725 -4.5725 -0.4837 -0.4837 1.1936 1.1936 1.1936 1.1936 6.4463 6.4463 6.4463 6.4463 6.7099 6.7099 8.1461 8.1461 8.5862 8.5862 8.5862 8.5862 11.1830 11.1830 11.2012 11.2012 11.2012 11.2012 16.0638 16.0638 16.0638 16.0638 16.1923 16.1923 17.9052 17.9052 17.9052 17.9052 k = 0.4909 0.5000 0.4909 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1435 -24.1435 -21.6891 -21.6891 -21.6890 -21.6890 -13.1575 -13.1575 -4.6930 -4.6930 -4.5735 -4.5735 -4.5729 -4.5729 -0.4827 -0.4827 1.1945 1.1945 1.1952 1.1952 6.4469 6.4469 6.4482 6.4482 6.7114 6.7114 8.1457 8.1457 8.5846 8.5846 8.5861 8.5861 11.1817 11.1817 11.1995 11.1995 11.2003 11.2003 16.0616 16.0616 16.0623 16.0623 16.1905 16.1905 17.9080 17.9080 17.9094 17.9094 k = 0.4818 0.5000 0.4818 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1434 -24.1434 -21.6890 -21.6890 -21.6889 -21.6889 -13.1578 -13.1578 -4.6948 -4.6948 -4.5766 -4.5766 -4.5741 -4.5741 -0.4798 -0.4798 1.1970 1.1970 1.1999 1.1999 6.4487 6.4487 6.4541 6.4541 6.7160 6.7160 8.1443 8.1443 8.5797 8.5797 8.5857 8.5857 11.1775 11.1775 11.1944 11.1944 11.1978 11.1978 16.0553 16.0553 16.0579 16.0579 16.1849 16.1849 17.9162 17.9162 17.9219 17.9219 k = 0.4727 0.5000 0.4727 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1433 -24.1433 -21.6889 -21.6889 -21.6886 -21.6886 -13.1583 -13.1583 -4.6979 -4.6979 -4.5816 -4.5816 -4.5761 -4.5761 -0.4750 -0.4750 1.2012 1.2012 1.2077 1.2077 6.4517 6.4517 6.4639 6.4639 6.7237 6.7237 8.1420 8.1420 8.5718 8.5718 8.5851 8.5851 11.1700 11.1700 11.1863 11.1863 11.1940 11.1940 16.0447 16.0447 16.0507 16.0507 16.1758 16.1758 17.9296 17.9296 17.9419 17.9419 k = 0.4636 0.5000 0.4636 ( 2608 PWs) bands (ev): -48.2559 -48.2559 -24.1431 -24.1431 -21.6888 -21.6888 -21.6882 -21.6882 -13.1590 -13.1590 -4.7023 -4.7023 -4.5885 -4.5885 -4.5789 -4.5789 -0.4684 -0.4684 1.2070 1.2070 1.2186 1.2186 6.4554 6.4554 6.4776 6.4776 6.7349 6.7349 8.1387 8.1387 8.5609 8.5609 8.5843 8.5843 11.1588 11.1588 11.1752 11.1752 11.1893 11.1893 16.0300 16.0300 16.0406 16.0406 16.1633 16.1633 17.9476 17.9476 17.9687 17.9687 k = 0.4545 0.5000 0.4545 ( 2616 PWs) bands (ev): -48.2560 -48.2560 -24.1429 -24.1429 -21.6887 -21.6887 -21.6877 -21.6877 -13.1599 -13.1599 -4.7082 -4.7082 -4.5971 -4.5971 -4.5823 -4.5823 -0.4599 -0.4599 1.2144 1.2144 1.2325 1.2325 6.4597 6.4597 6.4951 6.4951 6.7496 6.7496 8.1341 8.1341 8.5475 8.5475 8.5833 8.5833 11.1437 11.1437 11.1618 11.1618 11.1837 11.1837 16.0111 16.0111 16.0278 16.0278 16.1478 16.1478 17.9698 17.9698 18.0012 18.0012 k = 0.4455 0.5000 0.4455 ( 2630 PWs) bands (ev): -48.2562 -48.2562 -24.1427 -24.1427 -21.6886 -21.6886 -21.6871 -21.6871 -13.1610 -13.1610 -4.7157 -4.7157 -4.6072 -4.6072 -4.5864 -4.5864 -0.4497 -0.4497 1.2235 1.2235 1.2494 1.2494 6.4644 6.4644 6.5164 6.5164 6.7682 6.7682 8.1282 8.1282 8.5318 8.5318 8.5822 8.5822 11.1247 11.1247 11.1462 11.1462 11.1772 11.1772 15.9882 15.9882 16.0125 16.0125 16.1296 16.1296 17.9961 17.9961 18.0389 18.0389 k = 0.4364 0.5000 0.4364 ( 2634 PWs) bands (ev): -48.2562 -48.2562 -24.1425 -24.1425 -21.6884 -21.6884 -21.6864 -21.6864 -13.1622 -13.1622 -4.7249 -4.7249 -4.6185 -4.6185 -4.5911 -4.5911 -0.4379 -0.4379 1.2341 1.2341 1.2691 1.2691 6.4690 6.4690 6.5416 6.5416 6.7907 6.7907 8.1207 8.1207 8.5144 8.5144 8.5809 8.5809 11.1020 11.1020 11.1287 11.1287 11.1697 11.1697 15.9613 15.9613 15.9946 15.9946 16.1088 16.1088 18.0263 18.0263 18.0817 18.0817 k = 0.4273 0.5000 0.4273 ( 2638 PWs) bands (ev): -48.2563 -48.2563 -24.1422 -24.1422 -21.6882 -21.6882 -21.6856 -21.6856 -13.1637 -13.1637 -4.7361 -4.7361 -4.6307 -4.6307 -4.5963 -4.5963 -0.4244 -0.4244 1.2463 1.2463 1.2915 1.2915 6.4734 6.4734 6.5704 6.5704 6.8175 6.8175 8.1113 8.1113 8.4958 8.4958 8.5797 8.5797 11.0760 11.0760 11.1095 11.1095 11.1611 11.1611 15.9304 15.9304 15.9745 15.9745 16.0859 16.0859 18.0602 18.0602 18.1292 18.1292 k = 0.4182 0.5000 0.4182 ( 2638 PWs) bands (ev): -48.2563 -48.2563 -24.1418 -24.1418 -21.6880 -21.6880 -21.6846 -21.6846 -13.1653 -13.1653 -4.7494 -4.7494 -4.6436 -4.6436 -4.6020 -4.6020 -0.4095 -0.4095 1.2600 1.2600 1.3165 1.3165 6.4774 6.4774 6.6028 6.6028 6.8484 6.8484 8.0996 8.0996 8.4767 8.4767 8.5785 8.5785 11.0469 11.0469 11.0889 11.0889 11.1514 11.1514 15.8958 15.8958 15.9523 15.9523 16.0611 16.0611 18.0976 18.0976 18.1814 18.1814 k = 0.4091 0.5000 0.4091 ( 2630 PWs) bands (ev): -48.2563 -48.2563 -24.1413 -24.1413 -21.6877 -21.6877 -21.6836 -21.6836 -13.1671 -13.1671 -4.7652 -4.7652 -4.6569 -4.6569 -4.6079 -4.6079 -0.3933 -0.3933 1.2752 1.2752 1.3441 1.3441 6.4809 6.4809 6.6389 6.6389 6.8835 6.8835 8.0853 8.0853 8.4580 8.4580 8.5773 8.5773 11.0150 11.0150 11.0670 11.0670 11.1404 11.1404 15.8576 15.8576 15.9281 15.9281 16.0346 16.0346 18.1384 18.1384 18.2378 18.2378 k = 0.4000 0.5000 0.4000 ( 2638 PWs) bands (ev): -48.2564 -48.2564 -24.1409 -24.1409 -21.6874 -21.6874 -21.6825 -21.6825 -13.1691 -13.1691 -4.7834 -4.7834 -4.6703 -4.6703 -4.6141 -4.6141 -0.3758 -0.3758 1.2918 1.2918 1.3739 1.3739 6.4839 6.4839 6.6784 6.6784 6.9228 6.9228 8.0680 8.0680 8.4402 8.4402 8.5764 8.5764 10.9805 10.9805 11.0440 11.0440 11.1282 11.1282 15.8159 15.8159 15.9022 15.9022 16.0065 16.0065 18.1823 18.1823 18.2981 18.2981 k = 0.3909 0.5000 0.3909 ( 2634 PWs) bands (ev): -48.2564 -48.2564 -24.1404 -24.1404 -21.6871 -21.6871 -21.6812 -21.6812 -13.1712 -13.1712 -4.8041 -4.8041 -4.6837 -4.6837 -4.6203 -4.6203 -0.3572 -0.3572 1.3097 1.3097 1.4058 1.4058 6.4864 6.4864 6.7214 6.7214 6.9659 6.9659 8.0475 8.0475 8.4242 8.4242 8.5758 8.5758 10.9436 10.9436 11.0203 11.0203 11.1147 11.1147 15.7707 15.7707 15.8746 15.8746 15.9770 15.9770 18.2291 18.2291 18.3619 18.3619 k = 0.3818 0.5000 0.3818 ( 2642 PWs) bands (ev): -48.2565 -48.2565 -24.1399 -24.1399 -21.6867 -21.6867 -21.6799 -21.6799 -13.1735 -13.1735 -4.8272 -4.8272 -4.6971 -4.6971 -4.6266 -4.6266 -0.3376 -0.3376 1.3290 1.3290 1.4396 1.4396 6.4885 6.4885 6.7676 6.7676 7.0128 7.0128 8.0237 8.0237 8.4105 8.4105 8.5756 8.5756 10.9047 10.9047 10.9958 10.9958 11.0998 11.0998 15.7224 15.7224 15.8456 15.8456 15.9462 15.9462 18.2784 18.2784 18.4289 18.4289 k = 0.3727 0.5000 0.3727 ( 2646 PWs) bands (ev): -48.2566 -48.2566 -24.1393 -24.1393 -21.6864 -21.6864 -21.6786 -21.6786 -13.1759 -13.1759 -4.8525 -4.8525 -4.7106 -4.7106 -4.6327 -4.6327 -0.3171 -0.3171 1.3494 1.3494 1.4752 1.4752 6.4900 6.4900 6.8170 6.8170 7.0632 7.0632 7.9968 7.9968 8.3995 8.3995 8.5759 8.5759 10.8641 10.8641 10.9709 10.9709 11.0835 11.0835 15.6710 15.6710 15.8154 15.8154 15.9144 15.9144 18.3300 18.3300 18.4985 18.4985 k = 0.3636 0.5000 0.3636 ( 2646 PWs) bands (ev): -48.2566 -48.2566 -24.1387 -24.1387 -21.6860 -21.6860 -21.6771 -21.6771 -13.1785 -13.1785 -4.8797 -4.8797 -4.7243 -4.7243 -4.6386 -4.6386 -0.2959 -0.2959 1.3711 1.3711 1.5122 1.5122 6.4912 6.4912 6.8695 6.8695 7.1168 7.1168 7.9670 7.9670 8.3913 8.3913 8.5769 8.5769 10.8218 10.8218 10.9456 10.9456 11.0657 11.0657 15.6166 15.6166 15.7840 15.7840 15.8816 15.8816 18.3833 18.3833 18.5704 18.5704 k = 0.3545 0.5000 0.3545 ( 2642 PWs) bands (ev): -48.2566 -48.2566 -24.1381 -24.1381 -21.6856 -21.6856 -21.6755 -21.6755 -13.1812 -13.1812 -4.9087 -4.9087 -4.7381 -4.7381 -4.6442 -4.6442 -0.2740 -0.2740 1.3939 1.3939 1.5505 1.5505 6.4921 6.4921 6.9250 6.9250 7.1734 7.1734 7.9351 7.9351 8.3859 8.3859 8.5788 8.5788 10.7784 10.7784 10.9200 10.9200 11.0463 11.0463 15.5593 15.5593 15.7516 15.7516 15.8481 15.8481 18.4380 18.4380 18.6441 18.6441 k = 0.3455 0.5000 0.3455 ( 2642 PWs) bands (ev): -48.2567 -48.2567 -24.1374 -24.1374 -21.6851 -21.6851 -21.6738 -21.6738 -13.1841 -13.1841 -4.9392 -4.9392 -4.7522 -4.7522 -4.6494 -4.6494 -0.2516 -0.2516 1.4177 1.4177 1.5897 1.5897 6.4927 6.4927 6.9832 6.9832 7.2326 7.2326 7.9017 7.9017 8.3833 8.3833 8.5817 8.5817 10.7339 10.7339 10.8943 10.8943 11.0254 11.0254 15.4992 15.4992 15.7185 15.7185 15.8139 15.8139 18.4934 18.4934 18.7190 18.7190 k = 0.3364 0.5000 0.3364 ( 2646 PWs) bands (ev): -48.2568 -48.2568 -24.1367 -24.1367 -21.6847 -21.6847 -21.6722 -21.6722 -13.1870 -13.1870 -4.9710 -4.9710 -4.7667 -4.7667 -4.6542 -4.6542 -0.2289 -0.2289 1.4425 1.4425 1.6297 1.6297 6.4931 6.4931 7.0441 7.0441 7.2940 7.2940 7.8674 7.8674 8.3832 8.3832 8.5861 8.5861 10.6886 10.6886 10.8684 10.8684 11.0028 11.0028 15.4364 15.4364 15.6847 15.6847 15.7792 15.7792 18.5488 18.5488 18.7946 18.7946 k = 0.3273 0.5000 0.3273 ( 2640 PWs) bands (ev): -48.2567 -48.2567 -24.1360 -24.1360 -21.6842 -21.6842 -21.6704 -21.6704 -13.1901 -13.1901 -5.0039 -5.0039 -4.7814 -4.7814 -4.6584 -4.6584 -0.2058 -0.2058 1.4681 1.4681 1.6700 1.6700 6.4933 6.4933 7.1075 7.1075 7.3573 7.3573 7.8331 7.8331 8.3854 8.3854 8.5920 8.5920 10.6429 10.6429 10.8425 10.8425 10.9785 10.9785 15.3710 15.3710 15.6504 15.6504 15.7442 15.7442 18.6031 18.6031 18.8704 18.8704 k = 0.3182 0.5000 0.3182 ( 2640 PWs) bands (ev): -48.2568 -48.2568 -24.1353 -24.1353 -21.6837 -21.6837 -21.6685 -21.6685 -13.1933 -13.1933 -5.0378 -5.0378 -4.7964 -4.7964 -4.6622 -4.6622 -0.1826 -0.1826 1.4946 1.4946 1.7104 1.7104 6.4935 6.4935 7.1732 7.1732 7.4221 7.4221 7.7995 7.7995 8.3896 8.3896 8.6000 8.6000 10.5969 10.5969 10.8164 10.8164 10.9525 10.9525 15.3030 15.3030 15.6158 15.6158 15.7091 15.7091 18.6549 18.6549 18.9457 18.9457 k = 0.3091 0.5000 0.3091 ( 2644 PWs) bands (ev): -48.2569 -48.2569 -24.1345 -24.1345 -21.6832 -21.6832 -21.6667 -21.6667 -13.1965 -13.1965 -5.0723 -5.0723 -4.8118 -4.8118 -4.6653 -4.6653 -0.1594 -0.1594 1.5217 1.5217 1.7507 1.7507 6.4936 6.4936 7.2410 7.2410 7.4879 7.4879 7.7674 7.7674 8.3956 8.3956 8.6105 8.6105 10.5510 10.5510 10.7902 10.7902 10.9247 10.9247 15.2326 15.2326 15.5811 15.5811 15.6741 15.6741 18.7020 18.7020 19.0198 19.0198 k = 0.3000 0.5000 0.3000 ( 2644 PWs) bands (ev): -48.2569 -48.2569 -24.1338 -24.1338 -21.6827 -21.6827 -21.6648 -21.6648 -13.1999 -13.1999 -5.1075 -5.1075 -4.8274 -4.8274 -4.6678 -4.6678 -0.1362 -0.1362 1.5494 1.5494 1.7904 1.7904 6.4936 6.4936 7.3107 7.3107 7.5541 7.5541 7.7376 7.7376 8.4031 8.4031 8.6239 8.6239 10.5054 10.5054 10.7639 10.7639 10.8951 10.8951 15.1598 15.1598 15.5463 15.5463 15.6392 15.6392 18.7412 18.7412 19.0918 19.0918 k = 0.2909 0.5000 0.2909 ( 2652 PWs) bands (ev): -48.2571 -48.2571 -24.1330 -24.1330 -21.6822 -21.6822 -21.6628 -21.6628 -13.2033 -13.2033 -5.1431 -5.1431 -4.8431 -4.8431 -4.6698 -4.6698 -0.1132 -0.1132 1.5776 1.5776 1.8294 1.8294 6.4938 6.4938 7.3820 7.3820 7.6198 7.6198 7.7111 7.7111 8.4118 8.4118 8.6409 8.6409 10.4604 10.4604 10.7373 10.7373 10.8636 10.8636 15.0847 15.0847 15.5117 15.5117 15.6047 15.6047 18.7677 18.7677 19.1606 19.1606 k = 0.2818 0.5000 0.2818 ( 2660 PWs) bands (ev): -48.2572 -48.2572 -24.1323 -24.1323 -21.6817 -21.6817 -21.6609 -21.6609 -13.2067 -13.2067 -5.1790 -5.1790 -4.8591 -4.8591 -4.6711 -4.6711 -0.0904 -0.0904 1.6063 1.6063 1.8673 1.8673 6.4939 6.4939 7.4547 7.4547 7.6738 7.6738 7.6991 7.6991 8.4214 8.4214 8.6620 8.6620 10.4162 10.4162 10.7105 10.7105 10.8302 10.8302 15.0074 15.0074 15.4775 15.4775 15.5707 15.5707 18.7748 18.7748 19.2245 19.2245 k = 0.2727 0.5000 0.2727 ( 2652 PWs) bands (ev): -48.2572 -48.2572 -24.1314 -24.1314 -21.6812 -21.6812 -21.6588 -21.6588 -13.2102 -13.2102 -5.2150 -5.2150 -4.8751 -4.8751 -4.6717 -4.6717 -0.0679 -0.0679 1.6353 1.6353 1.9039 1.9039 6.4942 6.4942 7.5285 7.5285 7.6633 7.6633 7.7545 7.7545 8.4317 8.4317 8.6880 8.6880 10.3732 10.3732 10.6833 10.6833 10.7950 10.7950 14.9280 14.9280 15.4437 15.4437 15.5372 15.5372 18.7561 18.7561 19.2786 19.2786 k = 0.2636 0.5000 0.2636 ( 2656 PWs) bands (ev): -48.2573 -48.2573 -24.1306 -24.1306 -21.6807 -21.6807 -21.6568 -21.6568 -13.2137 -13.2137 -5.2510 -5.2510 -4.8913 -4.8913 -4.6717 -4.6717 -0.0459 -0.0459 1.6644 1.6644 1.9388 1.9388 6.4947 6.4947 7.6021 7.6021 7.6492 7.6492 7.8173 7.8173 8.4424 8.4424 8.7193 8.7193 10.3316 10.3316 10.6557 10.6557 10.7579 10.7579 14.8465 14.8465 15.4107 15.4107 15.5046 15.5046 18.7084 18.7084 19.3109 19.3109 k = 0.2545 0.5000 0.2545 ( 2652 PWs) bands (ev): -48.2573 -48.2573 -24.1298 -24.1298 -21.6801 -21.6801 -21.6547 -21.6547 -13.2173 -13.2173 -5.2869 -5.2869 -4.9074 -4.9074 -4.6711 -4.6711 -0.0245 -0.0245 1.6937 1.6937 1.9720 1.9720 6.4953 6.4953 7.6346 7.6346 7.6808 7.6808 7.8786 7.8786 8.4535 8.4535 8.7564 8.7564 10.2918 10.2918 10.6274 10.6274 10.7189 10.7189 14.7632 14.7632 15.3784 15.3784 15.4728 15.4728 18.6347 18.6347 19.3269 19.3269 k = 0.2455 0.5000 0.2455 ( 2644 PWs) bands (ev): -48.2573 -48.2573 -24.1290 -24.1290 -21.6796 -21.6796 -21.6527 -21.6527 -13.2208 -13.2208 -5.3226 -5.3226 -4.9234 -4.9234 -4.6699 -4.6699 -0.0036 -0.0036 1.7230 1.7230 2.0031 2.0031 6.4961 6.4961 7.6297 7.6297 7.7548 7.7548 7.9378 7.9378 8.4648 8.4648 8.7995 8.7995 10.2540 10.2540 10.5986 10.5986 10.6780 10.6780 14.6780 14.6780 15.3472 15.3472 15.4419 15.4419 18.5410 18.5410 19.3348 19.3348 k = 0.2364 0.5000 0.2364 ( 2644 PWs) bands (ev): -48.2573 -48.2573 -24.1281 -24.1281 -21.6790 -21.6790 -21.6506 -21.6506 -13.2244 -13.2244 -5.3580 -5.3580 -4.9394 -4.9394 -4.6680 -4.6680 0.0167 0.0167 1.7522 1.7522 2.0320 2.0320 6.4971 6.4971 7.6291 7.6291 7.8294 7.8294 7.9946 7.9946 8.4765 8.4765 8.8486 8.8486 10.2186 10.2186 10.5689 10.5689 10.6354 10.6354 14.5913 14.5913 15.3171 15.3171 15.4122 15.4122 18.4336 18.4336 19.3339 19.3339 k = 0.2273 0.5000 0.2273 ( 2652 PWs) bands (ev): -48.2575 -48.2575 -24.1274 -24.1274 -21.6785 -21.6785 -21.6486 -21.6486 -13.2279 -13.2279 -5.3928 -5.3928 -4.9552 -4.9552 -4.6656 -4.6656 0.0361 0.0361 1.7812 1.7812 2.0586 2.0586 6.4983 6.4983 7.6340 7.6340 7.9029 7.9029 8.0491 8.0491 8.4885 8.4885 8.9037 8.9037 10.1859 10.1859 10.5382 10.5382 10.5911 10.5911 14.5031 14.5031 15.2882 15.2882 15.3836 15.3836 18.3173 18.3173 19.3188 19.3188 k = 0.2182 0.5000 0.2182 ( 2648 PWs) bands (ev): -48.2575 -48.2575 -24.1265 -24.1265 -21.6780 -21.6780 -21.6465 -21.6465 -13.2315 -13.2315 -5.4272 -5.4272 -4.9708 -4.9708 -4.6626 -4.6626 0.0548 0.0548 1.8099 1.8099 2.0828 2.0828 6.4997 6.4997 7.6446 7.6446 7.9748 7.9748 8.1014 8.1014 8.5010 8.5010 8.9642 8.9642 10.1563 10.1563 10.5064 10.5064 10.5454 10.5454 14.4136 14.4136 15.2606 15.2606 15.3562 15.3562 18.1951 18.1951 19.2809 19.2809 k = 0.2091 0.5000 0.2091 ( 2660 PWs) bands (ev): -48.2577 -48.2577 -24.1258 -24.1258 -21.6775 -21.6775 -21.6446 -21.6446 -13.2349 -13.2349 -5.4608 -5.4608 -4.9861 -4.9861 -4.6591 -4.6591 0.0726 0.0726 1.8382 1.8382 2.1046 2.1046 6.5014 6.5014 7.6610 7.6610 8.0438 8.0438 8.1524 8.1524 8.5142 8.5142 9.0298 9.0298 10.1302 10.1302 10.4728 10.4728 10.4986 10.4986 14.3231 14.3231 15.2345 15.2345 15.3302 15.3302 18.0693 18.0693 19.2247 19.2247 k = 0.2000 0.5000 0.2000 ( 2656 PWs) bands (ev): -48.2577 -48.2577 -24.1250 -24.1250 -21.6770 -21.6770 -21.6426 -21.6426 -13.2384 -13.2384 -5.4937 -5.4937 -5.0012 -5.0012 -4.6551 -4.6551 0.0895 0.0895 1.8659 1.8659 2.1240 2.1240 6.5034 6.5034 7.6834 7.6834 8.1088 8.1088 8.2028 8.2028 8.5280 8.5280 9.0998 9.0998 10.1080 10.1080 10.4355 10.4355 10.4528 10.4528 14.2316 14.2316 15.2098 15.2098 15.3055 15.3055 17.9414 17.9414 19.1620 19.1620 k = 0.1909 0.5000 0.1909 ( 2652 PWs) bands (ev): -48.2577 -48.2577 -24.1242 -24.1242 -21.6764 -21.6764 -21.6406 -21.6406 -13.2418 -13.2418 -5.5258 -5.5258 -5.0159 -5.0159 -4.6507 -4.6507 0.1054 0.1054 1.8930 1.8930 2.1409 2.1409 6.5055 6.5055 7.7116 7.7116 8.1684 8.1684 8.2539 8.2539 8.5427 8.5427 9.1735 9.1735 10.0900 10.0900 10.3908 10.3908 10.4116 10.4116 14.1395 14.1395 15.1867 15.1867 15.2823 15.2823 17.8125 17.8125 19.0983 19.0983 k = 0.1818 0.5000 0.1818 ( 2654 PWs) bands (ev): -48.2578 -48.2578 -24.1235 -24.1235 -21.6760 -21.6760 -21.6387 -21.6387 -13.2451 -13.2451 -5.5569 -5.5569 -5.0302 -5.0302 -4.6459 -4.6459 0.1204 0.1204 1.9193 1.9193 2.1556 2.1556 6.5079 6.5079 7.7456 7.7456 8.2216 8.2216 8.3063 8.3063 8.5583 8.5583 9.2502 9.2502 10.0766 10.0766 10.3404 10.3404 10.3732 10.3732 14.0470 14.0470 15.1652 15.1652 15.2605 15.2605 17.6834 17.6834 19.0355 19.0355 k = 0.1727 0.5000 0.1727 ( 2672 PWs) bands (ev): -48.2580 -48.2580 -24.1228 -24.1228 -21.6755 -21.6755 -21.6369 -21.6369 -13.2483 -13.2483 -5.5870 -5.5870 -5.0441 -5.0441 -4.6407 -4.6407 0.1343 0.1343 1.9447 1.9447 2.1682 2.1682 6.5105 6.5105 7.7852 7.7852 8.2689 8.2689 8.3593 8.3593 8.5751 8.5751 9.3292 9.3292 10.0683 10.0683 10.2877 10.2877 10.3344 10.3344 13.9544 13.9544 15.1452 15.1452 15.2403 15.2403 17.5550 17.5550 18.9745 18.9745 k = 0.1636 0.5000 0.1636 ( 2672 PWs) bands (ev): -48.2581 -48.2581 -24.1221 -24.1221 -21.6751 -21.6751 -21.6351 -21.6351 -13.2514 -13.2514 -5.6160 -5.6160 -5.0575 -5.0575 -4.6353 -4.6353 0.1472 0.1472 1.9691 1.9691 2.1788 2.1788 6.5133 6.5133 7.8303 7.8303 8.3115 8.3115 8.4112 8.4112 8.5929 8.5929 9.4098 9.4098 10.0653 10.0653 10.2336 10.2336 10.2944 10.2944 13.8619 13.8619 15.1269 15.1269 15.2216 15.2216 17.4279 17.4279 18.9155 18.9155 k = 0.1545 0.5000 0.1545 ( 2668 PWs) bands (ev): -48.2581 -48.2581 -24.1214 -24.1214 -21.6746 -21.6746 -21.6333 -21.6333 -13.2544 -13.2544 -5.6438 -5.6438 -5.0704 -5.0704 -4.6296 -4.6296 0.1591 0.1591 1.9924 1.9924 2.1877 2.1877 6.5162 6.5162 7.8804 7.8804 8.3507 8.3507 8.4606 8.4606 8.6120 8.6120 9.4913 9.4913 10.0677 10.0677 10.1784 10.1784 10.2527 10.2527 13.7698 13.7698 15.1101 15.1101 15.2044 15.2044 17.3026 17.3026 18.8589 18.8589 k = 0.1455 0.5000 0.1455 ( 2656 PWs) bands (ev): -48.2580 -48.2580 -24.1207 -24.1207 -21.6741 -21.6741 -21.6316 -21.6316 -13.2573 -13.2573 -5.6704 -5.6704 -5.0828 -5.0828 -4.6237 -4.6237 0.1699 0.1699 2.0144 2.0144 2.1951 2.1951 6.5193 6.5193 7.9354 7.9354 8.3874 8.3874 8.5063 8.5063 8.6324 8.6324 9.5732 9.5732 10.0758 10.0758 10.1223 10.1223 10.2092 10.2092 13.6785 13.6785 15.0948 15.0948 15.1888 15.1888 17.1798 17.1798 18.8047 18.8047 k = 0.1364 0.5000 0.1364 ( 2664 PWs) bands (ev): -48.2581 -48.2581 -24.1201 -24.1201 -21.6737 -21.6737 -21.6300 -21.6300 -13.2601 -13.2601 -5.6957 -5.6957 -5.0946 -5.0946 -4.6178 -4.6178 0.1798 0.1798 2.0349 2.0349 2.2013 2.2013 6.5224 6.5224 7.9948 7.9948 8.4221 8.4221 8.5477 8.5477 8.6541 8.6541 9.6547 9.6547 10.0657 10.0657 10.0892 10.0892 10.1639 10.1639 13.5884 13.5884 15.0811 15.0811 15.1746 15.1746 17.0601 17.0601 18.7533 18.7533 k = 0.1273 0.5000 0.1273 ( 2664 PWs) bands (ev): -48.2582 -48.2582 -24.1195 -24.1195 -21.6733 -21.6733 -21.6285 -21.6285 -13.2628 -13.2628 -5.7197 -5.7197 -5.1058 -5.1058 -4.6118 -4.6118 0.1886 0.1886 2.0538 2.0538 2.2066 2.2066 6.5256 6.5256 8.0583 8.0583 8.4550 8.4550 8.5844 8.5844 8.6772 8.6772 9.7353 9.7353 10.0086 10.0086 10.1057 10.1057 10.1187 10.1187 13.4998 13.4998 15.0687 15.0687 15.1619 15.1619 16.9439 16.9439 18.7046 18.7046 k = 0.1182 0.5000 0.1182 ( 2664 PWs) bands (ev): -48.2582 -48.2582 -24.1189 -24.1189 -21.6730 -21.6730 -21.6270 -21.6270 -13.2653 -13.2653 -5.7422 -5.7422 -5.1163 -5.1163 -4.6059 -4.6059 0.1964 0.1964 2.0709 2.0709 2.2113 2.2113 6.5288 6.5288 8.1255 8.1255 8.4862 8.4862 8.6165 8.6165 8.7017 8.7017 9.8142 9.8142 9.9513 9.9513 10.0663 10.0663 10.1323 10.1323 13.4132 13.4132 15.0578 15.0578 15.1507 15.1507 16.8320 16.8320 18.6587 18.6587 k = 0.1091 0.5000 0.1091 ( 2662 PWs) bands (ev): -48.2582 -48.2582 -24.1184 -24.1184 -21.6726 -21.6726 -21.6256 -21.6256 -13.2677 -13.2677 -5.7633 -5.7633 -5.1261 -5.1261 -4.6001 -4.6001 0.2034 0.2034 2.0860 2.0860 2.2158 2.2158 6.5319 6.5319 8.1958 8.1958 8.5158 8.5158 8.6440 8.6440 8.7278 8.7278 9.8899 9.8899 9.8944 9.8944 10.0157 10.0157 10.1598 10.1598 13.3290 13.3290 15.0482 15.0482 15.1408 15.1408 16.7248 16.7248 18.6158 18.6158 k = 0.1000 0.5000 0.1000 ( 2658 PWs) bands (ev): -48.2582 -48.2582 -24.1179 -24.1179 -21.6723 -21.6723 -21.6243 -21.6243 -13.2699 -13.2699 -5.7829 -5.7829 -5.1353 -5.1353 -4.5944 -4.5944 0.2094 0.2094 2.0990 2.0990 2.2204 2.2204 6.5350 6.5350 8.2688 8.2688 8.5435 8.5435 8.6674 8.6674 8.7553 8.7553 9.8368 9.8368 9.9459 9.9459 9.9806 9.9806 10.1907 10.1907 13.2478 13.2478 15.0399 15.0399 15.1321 15.1321 16.6230 16.6230 18.5760 18.5760 k = 0.0909 0.5000 0.0909 ( 2662 PWs) bands (ev): -48.2583 -48.2583 -24.1174 -24.1174 -21.6720 -21.6720 -21.6231 -21.6231 -13.2719 -13.2719 -5.8009 -5.8009 -5.1438 -5.1438 -4.5890 -4.5890 0.2147 0.2147 2.1098 2.1098 2.2252 2.2252 6.5380 6.5380 8.3438 8.3438 8.5695 8.5695 8.6870 8.6870 8.7845 8.7845 9.7801 9.7801 9.9007 9.9007 10.0405 10.0405 10.2241 10.2241 13.1700 13.1700 15.0327 15.0327 15.1246 15.1246 16.5271 16.5271 18.5393 18.5393 k = 0.0818 0.5000 0.0818 ( 2662 PWs) bands (ev): -48.2583 -48.2583 -24.1170 -24.1170 -21.6717 -21.6717 -21.6220 -21.6220 -13.2738 -13.2738 -5.8173 -5.8173 -5.1515 -5.1515 -4.5838 -4.5838 0.2192 0.2192 2.1183 2.1183 2.2303 2.2303 6.5409 6.5409 8.4202 8.4202 8.5936 8.5936 8.7034 8.7034 8.8154 8.8154 9.7241 9.7241 9.8430 9.8430 10.1067 10.1067 10.2591 10.2591 13.0963 13.0963 15.0266 15.0266 15.1182 15.1182 16.4379 16.4379 18.5058 18.5058 k = 0.0727 0.5000 0.0727 ( 2662 PWs) bands (ev): -48.2583 -48.2583 -24.1166 -24.1166 -21.6714 -21.6714 -21.6211 -21.6211 -13.2755 -13.2755 -5.8321 -5.8321 -5.1584 -5.1584 -4.5791 -4.5791 0.2229 0.2229 2.1248 2.1248 2.2358 2.2358 6.5436 6.5436 8.4968 8.4968 8.6162 8.6162 8.7171 8.7171 8.8478 8.8478 9.6690 9.6690 9.7824 9.7824 10.1685 10.1685 10.2948 10.2948 13.0274 13.0274 15.0214 15.0214 15.1128 15.1128 16.3559 16.3559 18.4756 18.4756 k = 0.0636 0.5000 0.0636 ( 2660 PWs) bands (ev): -48.2583 -48.2583 -24.1163 -24.1163 -21.6712 -21.6712 -21.6202 -21.6202 -13.2770 -13.2770 -5.8452 -5.8452 -5.1646 -5.1646 -4.5747 -4.5747 0.2261 0.2261 2.1295 2.1295 2.2414 2.2414 6.5460 6.5460 8.5700 8.5700 8.6401 8.6401 8.7287 8.7287 8.8817 8.8817 9.6152 9.6152 9.7196 9.7196 10.2247 10.2247 10.3302 10.3302 12.9639 12.9639 15.0172 15.0172 15.1083 15.1083 16.2817 16.2817 18.4487 18.4487 k = 0.0545 0.5000 0.0545 ( 2672 PWs) bands (ev): -48.2585 -48.2585 -24.1160 -24.1160 -21.6711 -21.6711 -21.6195 -21.6195 -13.2783 -13.2783 -5.8566 -5.8566 -5.1700 -5.1700 -4.5708 -4.5708 0.2287 0.2287 2.1328 2.1328 2.2470 2.2470 6.5482 6.5482 8.6241 8.6241 8.6800 8.6800 8.7386 8.7386 8.9170 8.9170 9.5632 9.5632 9.6550 9.6550 10.2743 10.2743 10.3646 10.3646 12.9066 12.9066 15.0137 15.0137 15.1046 15.1046 16.2160 16.2160 18.4253 18.4253 k = 0.0455 0.5000 0.0455 ( 2672 PWs) bands (ev): -48.2585 -48.2585 -24.1158 -24.1158 -21.6709 -21.6709 -21.6188 -21.6188 -13.2794 -13.2794 -5.8663 -5.8663 -5.1746 -5.1746 -4.5674 -4.5674 0.2307 0.2307 2.1350 2.1350 2.2521 2.2521 6.5501 6.5501 8.6477 8.6477 8.7434 8.7434 8.7499 8.7499 8.9536 8.9536 9.5135 9.5135 9.5888 9.5888 10.3165 10.3165 10.3969 10.3969 12.8563 12.8563 15.0110 15.0110 15.1016 15.1016 16.1593 16.1593 18.4053 18.4053 k = 0.0364 0.5000 0.0364 ( 2672 PWs) bands (ev): -48.2585 -48.2585 -24.1156 -24.1156 -21.6708 -21.6708 -21.6183 -21.6183 -13.2803 -13.2803 -5.8743 -5.8743 -5.1783 -5.1783 -4.5646 -4.5646 0.2323 0.2323 2.1364 2.1364 2.2566 2.2566 6.5517 6.5517 8.6605 8.6605 8.7538 8.7538 8.8180 8.8180 8.9915 8.9915 9.4669 9.4669 9.5219 9.5219 10.3509 10.3509 10.4262 10.4262 12.8138 12.8138 15.0089 15.0089 15.0993 15.0993 16.1121 16.1121 18.3889 18.3889 k = 0.0273 0.5000 0.0273 ( 2670 PWs) bands (ev): -48.2585 -48.2585 -24.1154 -24.1154 -21.6706 -21.6706 -21.6179 -21.6179 -13.2810 -13.2810 -5.8805 -5.8805 -5.1813 -5.1813 -4.5624 -4.5624 0.2335 0.2335 2.1372 2.1372 2.2604 2.2604 6.5530 6.5530 8.6689 8.6689 8.7596 8.7596 8.8849 8.8849 9.0311 9.0311 9.4245 9.4245 9.4559 9.4559 10.3773 10.3773 10.4509 10.4509 12.7797 12.7797 15.0073 15.0073 15.0975 15.0975 16.0749 16.0749 18.3761 18.3761 k = 0.0182 0.5000 0.0182 ( 2672 PWs) bands (ev): -48.2585 -48.2585 -24.1153 -24.1153 -21.6706 -21.6706 -21.6176 -21.6176 -13.2815 -13.2815 -5.8849 -5.8849 -5.1834 -5.1834 -4.5608 -4.5608 0.2344 0.2344 2.1377 2.1377 2.2631 2.2631 6.5539 6.5539 8.6743 8.6743 8.7639 8.7639 8.9408 8.9408 9.0726 9.0726 9.3823 9.3823 9.3995 9.3995 10.3959 10.3959 10.4698 10.4698 12.7549 12.7549 15.0062 15.0062 15.0963 15.0963 16.0480 16.0480 18.3670 18.3670 k = 0.0091 0.5000 0.0091 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1152 -24.1152 -21.6705 -21.6705 -21.6174 -21.6174 -13.2819 -13.2819 -5.8876 -5.8876 -5.1846 -5.1846 -4.5598 -4.5598 0.2348 0.2348 2.1379 2.1379 2.2648 2.2648 6.5545 6.5545 8.6774 8.6774 8.7665 8.7665 8.9783 8.9783 9.1129 9.1129 9.3321 9.3321 9.3716 9.3716 10.4070 10.4070 10.4815 10.4815 12.7397 12.7397 15.0056 15.0056 15.0956 15.0956 16.0318 16.0318 18.3615 18.3615 k = 0.0000 0.5000-0.0000 ( 2666 PWs) bands (ev): -48.2585 -48.2585 -24.1152 -24.1152 -21.6705 -21.6705 -21.6173 -21.6173 -13.2820 -13.2820 -5.8885 -5.8885 -5.1851 -5.1851 -4.5595 -4.5595 0.2350 0.2350 2.1380 2.1380 2.2654 2.2654 6.5546 6.5546 8.6784 8.6784 8.7674 8.7674 8.9913 8.9913 9.1333 9.1333 9.3074 9.3074 9.3626 9.3626 10.4107 10.4107 10.4855 10.4855 12.7346 12.7346 15.0054 15.0054 15.0954 15.0954 16.0264 16.0264 18.3596 18.3596 k = 0.5000 0.5000-0.0000 ( 2680 PWs) bands (ev): -48.2577 -48.2577 -24.1297 -24.1297 -21.6929 -21.6929 -21.6404 -21.6404 -13.2174 -13.2174 -5.4309 -5.4309 -4.7889 -4.7889 -4.7412 -4.7412 0.1356 0.1356 1.8897 1.8897 2.2294 2.2294 6.4303 6.4303 6.5392 6.5392 6.9079 6.9079 8.2536 8.2536 8.2658 8.2658 9.6997 9.6997 10.2592 10.2592 10.3874 10.3874 11.1258 11.1258 15.0347 15.0347 15.1173 15.1173 15.7965 15.7965 17.0726 17.0726 19.1304 19.1304 k = 0.5000 0.5000 0.0128 ( 2680 PWs) bands (ev): -48.2577 -48.2577 -24.1298 -24.1298 -21.6929 -21.6929 -21.6405 -21.6405 -13.2173 -13.2173 -5.4297 -5.4297 -4.7887 -4.7887 -4.7409 -4.7409 0.1345 0.1345 1.8884 1.8884 2.2272 2.2272 6.4303 6.4303 6.5393 6.5393 6.9108 6.9108 8.2546 8.2546 8.2661 8.2661 9.6927 9.6927 10.2603 10.2603 10.3881 10.3881 11.1259 11.1259 15.0361 15.0361 15.1186 15.1186 15.7971 15.7971 17.0797 17.0797 19.1295 19.1295 k = 0.5000 0.5000 0.0256 ( 2676 PWs) bands (ev): -48.2576 -48.2576 -24.1298 -24.1298 -21.6929 -21.6929 -21.6407 -21.6407 -13.2170 -13.2170 -5.4261 -5.4261 -4.7881 -4.7881 -4.7402 -4.7402 0.1314 0.1314 1.8847 1.8847 2.2207 2.2207 6.4304 6.4304 6.5396 6.5396 6.9197 6.9197 8.2577 8.2577 8.2669 8.2669 9.6721 9.6721 10.2638 10.2638 10.3902 10.3902 11.1263 11.1263 15.0403 15.0403 15.1226 15.1226 15.7986 15.7986 17.1010 17.1010 19.1266 19.1266 k = 0.5000 0.5000 0.0385 ( 2668 PWs) bands (ev): -48.2575 -48.2575 -24.1299 -24.1299 -21.6929 -21.6929 -21.6410 -21.6410 -13.2166 -13.2166 -5.4202 -5.4202 -4.7870 -4.7870 -4.7389 -4.7389 0.1261 0.1261 1.8785 1.8785 2.2100 2.2100 6.4306 6.4306 6.5401 6.5401 6.9343 6.9343 8.2627 8.2627 8.2684 8.2684 9.6380 9.6380 10.2696 10.2696 10.3936 10.3936 11.1268 11.1268 15.0473 15.0473 15.1292 15.1292 15.8013 15.8013 17.1359 17.1359 19.1220 19.1220 k = 0.5000 0.5000 0.0513 ( 2668 PWs) bands (ev): -48.2575 -48.2575 -24.1300 -24.1300 -21.6928 -21.6928 -21.6416 -21.6416 -13.2159 -13.2159 -5.4120 -5.4120 -4.7855 -4.7855 -4.7372 -4.7372 0.1189 0.1189 1.8699 1.8699 2.1951 2.1951 6.4307 6.4307 6.5407 6.5407 6.9545 6.9545 8.2697 8.2697 8.2703 8.2703 9.5911 9.5911 10.2778 10.2778 10.3985 10.3985 11.1276 11.1276 15.0570 15.0570 15.1385 15.1385 15.8050 15.8050 17.1837 17.1837 19.1160 19.1160 k = 0.5000 0.5000 0.0641 ( 2668 PWs) bands (ev): -48.2575 -48.2575 -24.1302 -24.1302 -21.6928 -21.6928 -21.6423 -21.6423 -13.2151 -13.2151 -5.4015 -5.4015 -4.7836 -4.7836 -4.7349 -4.7349 0.1096 0.1096 1.8590 1.8590 2.1764 2.1764 6.4310 6.4310 6.5416 6.5416 6.9801 6.9801 8.2728 8.2728 8.2785 8.2785 9.5322 9.5322 10.2883 10.2883 10.4049 10.4049 11.1286 11.1286 15.0694 15.0694 15.1503 15.1503 15.8096 15.8096 17.2433 17.2433 19.1089 19.1089 k = 0.5000 0.5000 0.0769 ( 2668 PWs) bands (ev): -48.2575 -48.2575 -24.1305 -24.1305 -21.6927 -21.6927 -21.6432 -21.6432 -13.2140 -13.2140 -5.3888 -5.3888 -4.7812 -4.7812 -4.7322 -4.7322 0.0984 0.0984 1.8459 1.8459 2.1540 2.1540 6.4313 6.4313 6.5426 6.5426 7.0108 7.0108 8.2757 8.2757 8.2889 8.2889 9.4621 9.4621 10.3010 10.3010 10.4128 10.4128 11.1297 11.1297 15.0844 15.0844 15.1646 15.1646 15.8153 15.8153 17.3134 17.3134 19.1014 19.1014 k = 0.5000 0.5000 0.0897 ( 2668 PWs) bands (ev): -48.2575 -48.2575 -24.1308 -24.1308 -21.6927 -21.6927 -21.6442 -21.6442 -13.2128 -13.2128 -5.3739 -5.3739 -4.7785 -4.7785 -4.7290 -4.7290 0.0854 0.0854 1.8306 1.8306 2.1282 2.1282 6.4316 6.4316 6.5438 6.5438 7.0462 7.0462 8.2790 8.2790 8.3008 8.3008 9.3818 9.3818 10.3161 10.3161 10.4223 10.4223 11.1311 11.1311 15.1020 15.1020 15.1813 15.1813 15.8219 15.8219 17.3924 17.3924 19.0942 19.0942 k = 0.5000 0.5000 0.1026 ( 2668 PWs) bands (ev): -48.2574 -48.2574 -24.1311 -24.1311 -21.6926 -21.6926 -21.6453 -21.6453 -13.2115 -13.2115 -5.3570 -5.3570 -4.7754 -4.7754 -4.7254 -4.7254 0.0707 0.0707 1.8134 1.8134 2.0993 2.0993 6.4320 6.4320 6.5451 6.5451 7.0859 7.0859 8.2826 8.2826 8.3140 8.3140 9.2924 9.2924 10.3335 10.3335 10.4335 10.4335 11.1327 11.1327 15.1220 15.1220 15.2005 15.2005 15.8294 15.8294 17.4785 17.4785 19.0882 19.0882 k = 0.5000 0.5000 0.1154 ( 2660 PWs) bands (ev): -48.2573 -48.2573 -24.1314 -24.1314 -21.6925 -21.6925 -21.6465 -21.6465 -13.2100 -13.2100 -5.3380 -5.3380 -4.7719 -4.7719 -4.7213 -4.7213 0.0543 0.0543 1.7943 1.7943 2.0677 2.0677 6.4324 6.4324 6.5466 6.5466 7.1296 7.1296 8.2864 8.2864 8.3282 8.3282 9.1950 9.1950 10.3532 10.3532 10.4465 10.4465 11.1344 11.1344 15.1444 15.1444 15.2219 15.2219 15.8377 15.8377 17.5694 17.5694 19.0847 19.0847 k = 0.5000 0.5000 0.1282 ( 2668 PWs) bands (ev): -48.2574 -48.2574 -24.1318 -24.1318 -21.6924 -21.6924 -21.6480 -21.6480 -13.2083 -13.2083 -5.3171 -5.3171 -4.7681 -4.7681 -4.7169 -4.7169 0.0364 0.0364 1.7735 1.7735 2.0336 2.0336 6.4328 6.4328 6.5482 6.5482 7.1767 7.1767 8.2905 8.2905 8.3433 8.3433 9.0907 9.0907 10.3751 10.3751 10.4612 10.4612 11.1363 11.1363 15.1690 15.1690 15.2456 15.2456 15.8469 15.8469 17.6628 17.6628 19.0852 19.0852 k = 0.5000 0.5000 0.1410 ( 2668 PWs) bands (ev): -48.2574 -48.2574 -24.1322 -24.1322 -21.6923 -21.6923 -21.6495 -21.6495 -13.2065 -13.2065 -5.2944 -5.2944 -4.7640 -4.7640 -4.7121 -4.7121 0.0172 0.0172 1.7512 1.7512 1.9975 1.9975 6.4333 6.4333 6.5499 6.5499 7.2269 7.2269 8.2947 8.2947 8.3590 8.3590 8.9807 8.9807 10.3991 10.3991 10.4778 10.4778 11.1384 11.1384 15.1957 15.1957 15.2713 15.2713 15.8568 15.8568 17.7556 17.7556 19.0917 19.0917 k = 0.5000 0.5000 0.1538 ( 2668 PWs) bands (ev): -48.2573 -48.2573 -24.1327 -24.1327 -21.6922 -21.6922 -21.6511 -21.6511 -13.2046 -13.2046 -5.2701 -5.2701 -4.7595 -4.7595 -4.7069 -4.7069 -0.0033 -0.0033 1.7275 1.7275 1.9596 1.9596 6.4338 6.4338 6.5518 6.5518 7.2796 7.2796 8.2991 8.2991 8.3750 8.3750 8.8658 8.8658 10.4252 10.4252 10.4962 10.4962 11.1406 11.1406 15.2244 15.2244 15.2990 15.2990 15.8673 15.8673 17.8448 17.8448 19.1065 19.1065 k = 0.5000 0.5000 0.1667 ( 2636 PWs) bands (ev): -48.2569 -48.2569 -24.1330 -24.1330 -21.6919 -21.6919 -21.6526 -21.6526 -13.2026 -13.2026 -5.2442 -5.2442 -4.7547 -4.7547 -4.7014 -4.7014 -0.0249 -0.0249 1.7027 1.7027 1.9203 1.9203 6.4344 6.4344 6.5537 6.5537 7.3344 7.3344 8.3036 8.3036 8.3912 8.3912 8.7474 8.7474 10.4534 10.4534 10.5167 10.5167 11.1429 11.1429 15.2550 15.2550 15.3286 15.3286 15.8785 15.8785 17.9270 17.9270 19.1321 19.1321 k = 0.5000 0.5000 0.1795 ( 2656 PWs) bands (ev): -48.2571 -48.2571 -24.1336 -24.1336 -21.6918 -21.6918 -21.6545 -21.6545 -13.2005 -13.2005 -5.2169 -5.2169 -4.7497 -4.7497 -4.6956 -4.6956 -0.0474 -0.0474 1.6768 1.6768 1.8799 1.8799 6.4350 6.4350 6.5556 6.5556 7.3907 7.3907 8.3081 8.3081 8.4071 8.4071 8.6263 8.6263 10.4834 10.4834 10.5390 10.5390 11.1454 11.1454 15.2874 15.2874 15.3599 15.3599 15.8902 15.8902 17.9988 17.9988 19.1709 19.1709 k = 0.5000 0.5000 0.1923 ( 2656 PWs) bands (ev): -48.2571 -48.2571 -24.1341 -24.1341 -21.6917 -21.6917 -21.6563 -21.6563 -13.1982 -13.1982 -5.1883 -5.1883 -4.7444 -4.7444 -4.6895 -4.6895 -0.0708 -0.0708 1.6502 1.6502 1.8387 1.8387 6.4356 6.4356 6.5576 6.5576 7.4481 7.4481 8.3128 8.3128 8.4216 8.4216 8.5046 8.5046 10.5152 10.5152 10.5632 10.5632 11.1480 11.1480 15.3212 15.3212 15.3928 15.3928 15.9023 15.9023 18.0578 18.0578 19.2248 19.2248 k = 0.5000 0.5000 0.2051 ( 2656 PWs) bands (ev): -48.2570 -48.2570 -24.1347 -24.1347 -21.6915 -21.6915 -21.6582 -21.6582 -13.1960 -13.1960 -5.1587 -5.1587 -4.7389 -4.7389 -4.6832 -4.6832 -0.0947 -0.0947 1.6229 1.6229 1.7972 1.7972 6.4362 6.4362 6.5596 6.5596 7.5061 7.5061 8.3176 8.3176 8.3746 8.3746 8.4429 8.4429 10.5486 10.5486 10.5893 10.5893 11.1506 11.1506 15.3565 15.3565 15.4271 15.4271 15.9149 15.9149 18.1026 18.1026 19.2943 19.2943 k = 0.5000 0.5000 0.2179 ( 2648 PWs) bands (ev): -48.2569 -48.2569 -24.1352 -24.1352 -21.6914 -21.6914 -21.6601 -21.6601 -13.1936 -13.1936 -5.1282 -5.1282 -4.7332 -4.7332 -4.6768 -4.6768 -0.1192 -0.1192 1.5953 1.5953 1.7554 1.7554 6.4368 6.4368 6.5615 6.5615 7.5641 7.5641 8.2522 8.2522 8.3226 8.3226 8.4559 8.4559 10.5835 10.5835 10.6172 10.6172 11.1533 11.1533 15.3931 15.3931 15.4627 15.4627 15.9277 15.9277 18.1334 18.1334 19.3786 19.3786 k = 0.5000 0.5000 0.2308 ( 2652 PWs) bands (ev): -48.2569 -48.2569 -24.1358 -24.1358 -21.6913 -21.6913 -21.6621 -21.6621 -13.1912 -13.1912 -5.0969 -5.0969 -4.7273 -4.7273 -4.6702 -4.6702 -0.1439 -0.1439 1.5673 1.5673 1.7137 1.7137 6.4374 6.4374 6.5634 6.5634 7.6216 7.6216 8.1286 8.1286 8.3279 8.3279 8.4699 8.4699 10.6196 10.6196 10.6467 10.6467 11.1561 11.1561 15.4307 15.4307 15.4995 15.4995 15.9408 15.9408 18.1516 18.1516 19.4529 19.4529 k = 0.5000 0.5000 0.2436 ( 2652 PWs) bands (ev): -48.2569 -48.2569 -24.1363 -24.1363 -21.6911 -21.6911 -21.6640 -21.6640 -13.1888 -13.1888 -5.0652 -5.0652 -4.7212 -4.7212 -4.6635 -4.6635 -0.1688 -0.1688 1.5394 1.5394 1.6725 1.6725 6.4380 6.4380 6.5652 6.5652 7.6782 7.6782 8.0061 8.0061 8.3336 8.3336 8.4833 8.4833 10.6568 10.6568 10.6778 10.6778 11.1588 11.1588 15.4693 15.4693 15.5371 15.5371 15.9540 15.9540 18.1593 18.1593 19.3366 19.3366 k = 0.5000 0.5000 0.2564 ( 2652 PWs) bands (ev): -48.2568 -48.2568 -24.1369 -24.1369 -21.6910 -21.6910 -21.6660 -21.6660 -13.1864 -13.1864 -5.0332 -5.0332 -4.7149 -4.7149 -4.6567 -4.6567 -0.1937 -0.1937 1.5115 1.5115 1.6318 1.6318 6.4387 6.4387 6.5668 6.5668 7.7332 7.7332 7.8855 7.8855 8.3399 8.3399 8.4959 8.4959 10.6947 10.6947 10.7101 10.7101 11.1616 11.1616 15.5085 15.5085 15.5755 15.5755 15.9673 15.9673 18.1587 18.1587 19.2219 19.2219 k = 0.5000 0.5000 0.2692 ( 2652 PWs) bands (ev): -48.2568 -48.2568 -24.1375 -24.1375 -21.6908 -21.6908 -21.6680 -21.6680 -13.1840 -13.1840 -5.0011 -5.0011 -4.7085 -4.7085 -4.6499 -4.6499 -0.2184 -0.2184 1.4839 1.4839 1.5920 1.5920 6.4393 6.4393 6.5683 6.5683 7.7675 7.7675 7.7862 7.7862 8.3470 8.3470 8.5077 8.5077 10.7333 10.7333 10.7436 10.7436 11.1644 11.1644 15.5483 15.5483 15.6144 15.6144 15.9807 15.9807 18.1517 18.1517 19.1093 19.1093 k = 0.5000 0.5000 0.2821 ( 2652 PWs) bands (ev): -48.2567 -48.2567 -24.1380 -24.1380 -21.6907 -21.6907 -21.6699 -21.6699 -13.1816 -13.1816 -4.9693 -4.9693 -4.7020 -4.7020 -4.6431 -4.6431 -0.2428 -0.2428 1.4568 1.4568 1.5532 1.5532 6.4399 6.4399 6.5695 6.5695 7.6527 7.6527 7.8365 7.8365 8.3551 8.3551 8.5184 8.5184 10.7721 10.7721 10.7779 10.7779 11.1672 11.1672 15.5884 15.5884 15.6536 15.6536 15.9940 15.9940 18.1401 18.1401 18.9993 18.9993 k = 0.5000 0.5000 0.2949 ( 2652 PWs) bands (ev): -48.2567 -48.2567 -24.1386 -24.1386 -21.6905 -21.6905 -21.6718 -21.6718 -13.1793 -13.1793 -4.9379 -4.9379 -4.6953 -4.6953 -4.6364 -4.6364 -0.2667 -0.2667 1.4303 1.4303 1.5157 1.5157 6.4406 6.4406 6.5703 6.5703 7.5418 7.5418 7.8837 7.8837 8.3645 8.3645 8.5282 8.5282 10.8109 10.8109 10.8129 10.8129 11.1700 11.1700 15.6286 15.6286 15.6930 15.6930 16.0072 16.0072 18.1253 18.1253 18.8923 18.8923 k = 0.5000 0.5000 0.3077 ( 2652 PWs) bands (ev): -48.2567 -48.2567 -24.1391 -24.1391 -21.6904 -21.6904 -21.6737 -21.6737 -13.1770 -13.1770 -4.9073 -4.9073 -4.6884 -4.6884 -4.6298 -4.6298 -0.2899 -0.2899 1.4046 1.4046 1.4796 1.4796 6.4412 6.4412 6.5707 6.5707 7.4353 7.4353 7.9271 7.9271 8.3754 8.3754 8.5371 8.5371 10.8481 10.8481 10.8495 10.8495 11.1727 11.1727 15.6687 15.6687 15.7321 15.7321 16.0203 16.0203 18.1082 18.1082 18.7888 18.7888 k = 0.5000 0.5000 0.3205 ( 2644 PWs) bands (ev): -48.2565 -48.2565 -24.1396 -24.1396 -21.6902 -21.6902 -21.6754 -21.6754 -13.1747 -13.1747 -4.8777 -4.8777 -4.6813 -4.6813 -4.6234 -4.6234 -0.3124 -0.3124 1.3799 1.3799 1.4450 1.4450 6.4418 6.4418 6.5706 6.5706 7.3339 7.3339 7.9664 7.9664 8.3881 8.3881 8.5450 8.5450 10.8833 10.8833 10.8875 10.8875 11.1753 11.1753 15.7086 15.7086 15.7708 15.7708 16.0333 16.0333 18.0899 18.0899 18.6889 18.6889 k = 0.5000 0.5000 0.3333 ( 2640 PWs) bands (ev): -48.2565 -48.2565 -24.1401 -24.1401 -21.6901 -21.6901 -21.6772 -21.6772 -13.1726 -13.1726 -4.8495 -4.8495 -4.6738 -4.6738 -4.6172 -4.6172 -0.3340 -0.3340 1.3562 1.3562 1.4123 1.4123 6.4423 6.4423 6.5697 6.5697 7.2382 7.2382 8.0012 8.0012 8.4027 8.4027 8.5520 8.5520 10.9181 10.9181 10.9247 10.9247 11.1778 11.1778 15.7478 15.7478 15.8087 15.8087 16.0461 16.0461 18.0709 18.0709 18.5931 18.5931 k = 0.5000 0.5000 0.3462 ( 2640 PWs) bands (ev): -48.2564 -48.2564 -24.1406 -24.1406 -21.6900 -21.6900 -21.6788 -21.6788 -13.1705 -13.1705 -4.8230 -4.8230 -4.6660 -4.6660 -4.6112 -4.6112 -0.3546 -0.3546 1.3337 1.3337 1.3814 1.3814 6.4429 6.4429 6.5678 6.5678 7.1489 7.1489 8.0312 8.0312 8.4192 8.4192 8.5581 8.5581 10.9522 10.9522 10.9607 10.9607 11.1802 11.1802 15.7862 15.7862 15.8455 15.8455 16.0588 16.0588 18.0517 18.0517 18.5018 18.5018 k = 0.5000 0.5000 0.3590 ( 2644 PWs) bands (ev): -48.2564 -48.2564 -24.1410 -24.1410 -21.6899 -21.6899 -21.6804 -21.6804 -13.1686 -13.1686 -4.7987 -4.7987 -4.6577 -4.6577 -4.6055 -4.6055 -0.3740 -0.3740 1.3125 1.3125 1.3525 1.3525 6.4434 6.4434 6.5647 6.5647 7.0665 7.0665 8.0566 8.0566 8.4372 8.4372 8.5635 8.5635 10.9852 10.9852 10.9952 10.9952 11.1825 11.1825 15.8236 15.8236 15.8807 15.8807 16.0715 16.0715 18.0329 18.0329 18.4152 18.4152 k = 0.5000 0.5000 0.3718 ( 2628 PWs) bands (ev): -48.2562 -48.2562 -24.1414 -24.1414 -21.6897 -21.6897 -21.6818 -21.6818 -13.1667 -13.1667 -4.7768 -4.7768 -4.6488 -4.6488 -4.6002 -4.6002 -0.3920 -0.3920 1.2928 1.2928 1.3258 1.3258 6.4438 6.4438 6.5599 6.5599 6.9919 6.9919 8.0776 8.0776 8.4564 8.4564 8.5681 8.5681 11.0168 11.0168 11.0279 11.0279 11.1847 11.1847 15.8595 15.8595 15.9139 15.9139 16.0843 16.0843 18.0148 18.0148 18.3339 18.3339 k = 0.5000 0.5000 0.3846 ( 2628 PWs) bands (ev): -48.2562 -48.2562 -24.1418 -24.1418 -21.6896 -21.6896 -21.6831 -21.6831 -13.1651 -13.1651 -4.7576 -4.7576 -4.6392 -4.6392 -4.5952 -4.5952 -0.4088 -0.4088 1.2746 1.2746 1.3013 1.3013 6.4443 6.4443 6.5530 6.5530 6.9258 6.9258 8.0946 8.0946 8.4761 8.4761 8.5721 8.5721 11.0466 11.0466 11.0585 11.0585 11.1868 11.1868 15.8937 15.8937 15.9445 15.9445 16.0972 16.0972 17.9976 17.9976 18.2582 18.2582 k = 0.5000 0.5000 0.3974 ( 2620 PWs) bands (ev): -48.2561 -48.2561 -24.1421 -24.1421 -21.6895 -21.6895 -21.6843 -21.6843 -13.1635 -13.1635 -4.7414 -4.7414 -4.6290 -4.6290 -4.5907 -4.5907 -0.4240 -0.4240 1.2581 1.2581 1.2792 1.2792 6.4447 6.4447 6.5436 6.5436 6.8691 6.8691 8.1082 8.1082 8.4958 8.4958 8.5754 8.5754 11.0743 11.0743 11.0868 11.0868 11.1887 11.1887 15.9259 15.9259 15.9720 15.9720 16.1106 16.1106 17.9815 17.9815 18.1885 18.1885 k = 0.5000 0.5000 0.4103 ( 2636 PWs) bands (ev): -48.2563 -48.2563 -24.1425 -24.1425 -21.6894 -21.6894 -21.6855 -21.6855 -13.1621 -13.1621 -4.7280 -4.7280 -4.6186 -4.6186 -4.5866 -4.5866 -0.4377 -0.4377 1.2433 1.2433 1.2594 1.2594 6.4450 6.4450 6.5314 6.5314 6.8223 6.8223 8.1190 8.1190 8.5147 8.5147 8.5782 8.5782 11.0995 11.0995 11.1125 11.1125 11.1904 11.1904 15.9556 15.9556 15.9958 15.9958 16.1244 16.1244 17.9668 17.9668 18.1253 18.1253 k = 0.5000 0.5000 0.4231 ( 2636 PWs) bands (ev): -48.2562 -48.2562 -24.1428 -24.1428 -21.6893 -21.6893 -21.6865 -21.6865 -13.1609 -13.1609 -4.7173 -4.7173 -4.6082 -4.6082 -4.5829 -4.5829 -0.4497 -0.4497 1.2303 1.2303 1.2421 1.2421 6.4454 6.4454 6.5166 6.5166 6.7854 6.7854 8.1273 8.1273 8.5323 8.5323 8.5805 8.5805 11.1219 11.1219 11.1353 11.1353 11.1921 11.1921 15.9825 15.9825 16.0157 16.0157 16.1384 16.1384 17.9534 17.9534 18.0691 18.0691 k = 0.5000 0.5000 0.4359 ( 2620 PWs) bands (ev): -48.2560 -48.2560 -24.1430 -24.1430 -21.6892 -21.6892 -21.6872 -21.6872 -13.1598 -13.1598 -4.7090 -4.7090 -4.5983 -4.5983 -4.5798 -4.5798 -0.4599 -0.4599 1.2192 1.2192 1.2274 1.2274 6.4456 6.4456 6.5000 6.5000 6.7578 6.7578 8.1337 8.1337 8.5479 8.5479 8.5823 8.5823 11.1412 11.1412 11.1550 11.1550 11.1937 11.1937 16.0062 16.0062 16.0317 16.0317 16.1523 16.1523 17.9414 17.9414 18.0204 18.0204 k = 0.5000 0.5000 0.4487 ( 2608 PWs) bands (ev): -48.2559 -48.2559 -24.1431 -24.1431 -21.6892 -21.6892 -21.6878 -21.6878 -13.1590 -13.1590 -4.7026 -4.7026 -4.5896 -4.5896 -4.5772 -4.5772 -0.4684 -0.4684 1.2101 1.2101 1.2153 1.2153 6.4459 6.4459 6.4834 6.4834 6.7381 6.7381 8.1385 8.1385 8.5613 8.5613 8.5838 8.5838 11.1571 11.1571 11.1714 11.1714 11.1953 11.1953 16.0263 16.0263 16.0440 16.0440 16.1652 16.1652 17.9308 17.9308 17.9797 17.9797 k = 0.5000 0.5000 0.4615 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1433 -24.1433 -21.6891 -21.6891 -21.6884 -21.6884 -13.1583 -13.1583 -4.6980 -4.6980 -4.5824 -4.5824 -4.5752 -4.5752 -0.4751 -0.4751 1.2029 1.2029 1.2059 1.2059 6.4460 6.4460 6.4683 6.4683 6.7247 6.7247 8.1420 8.1420 8.5720 8.5720 8.5849 8.5849 11.1691 11.1691 11.1843 11.1843 11.1970 11.1970 16.0424 16.0424 16.0530 16.0530 16.1764 16.1764 17.9213 17.9213 17.9475 17.9475 k = 0.5000 0.5000 0.4744 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1434 -24.1434 -21.6891 -21.6891 -21.6888 -21.6888 -13.1578 -13.1578 -4.6948 -4.6948 -4.5770 -4.5770 -4.5737 -4.5737 -0.4798 -0.4798 1.1978 1.1978 1.1991 1.1991 6.4462 6.4462 6.4564 6.4564 6.7162 6.7162 8.1443 8.1443 8.5799 8.5799 8.5856 8.5856 11.1773 11.1773 11.1937 11.1937 11.1989 11.1989 16.0542 16.0542 16.0591 16.0591 16.1851 16.1851 17.9132 17.9132 17.9241 17.9241 k = 0.5000 0.5000 0.4872 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1435 -24.1435 -21.6891 -21.6891 -21.6890 -21.6890 -13.1575 -13.1575 -4.6930 -4.6930 -4.5736 -4.5736 -4.5728 -4.5728 -0.4827 -0.4827 1.1947 1.1947 1.1950 1.1950 6.4462 6.4462 6.4489 6.4489 6.7114 6.7114 8.1457 8.1457 8.5846 8.5846 8.5861 8.5861 11.1817 11.1817 11.1993 11.1993 11.2005 11.2005 16.0613 16.0613 16.0626 16.0626 16.1905 16.1905 17.9074 17.9074 17.9099 17.9099 k = 0.5000 0.5000 0.5000 ( 2608 PWs) bands (ev): -48.2558 -48.2558 -24.1435 -24.1435 -21.6891 -21.6891 -21.6891 -21.6891 -13.1574 -13.1574 -4.6924 -4.6924 -4.5725 -4.5725 -4.5725 -4.5725 -0.4837 -0.4837 1.1936 1.1936 1.1936 1.1936 6.4463 6.4463 6.4463 6.4463 6.7099 6.7099 8.1461 8.1461 8.5862 8.5862 8.5862 8.5862 11.1830 11.1830 11.2012 11.2012 11.2012 11.2012 16.0638 16.0638 16.0638 16.0638 16.1923 16.1923 17.9052 17.9052 17.9052 17.9052 Writing output data file BaMoO3.save init_run : 0.20s CPU 0.34s WALL ( 1 calls) electrons : 98.30s CPU 100.34s WALL ( 1 calls) Called by init_run: wfcinit : 0.00s CPU 0.00s WALL ( 1 calls) potinit : 0.01s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 98.29s CPU 100.33s 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 : 0.04s CPU 0.06s WALL ( 1 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.03s WALL ( 301 calls) cegterg : 92.56s CPU 94.16s WALL ( 360 calls) Called by sum_band: Called by *egterg: h_psi : 37.08s CPU 37.97s WALL ( 6311 calls) s_psi : 2.90s CPU 2.94s WALL ( 6311 calls) g_psi : 0.11s CPU 0.14s WALL ( 5650 calls) cdiaghg : 47.66s CPU 48.43s WALL ( 5951 calls) cegterg:over : 3.68s CPU 3.69s WALL ( 5650 calls) cegterg:upda : 2.72s CPU 2.67s WALL ( 5650 calls) cegterg:last : 1.49s CPU 1.50s WALL ( 962 calls) cdiaghg:chol : 2.65s CPU 2.60s WALL ( 5951 calls) cdiaghg:inve : 1.89s CPU 1.88s WALL ( 5951 calls) cdiaghg:para : 2.83s CPU 2.96s WALL ( 11902 calls) Called by h_psi: h_psi:vloc : 30.78s CPU 31.56s WALL ( 6311 calls) h_psi:vnl : 6.19s CPU 6.28s WALL ( 6311 calls) add_vuspsi : 3.11s CPU 3.17s WALL ( 6311 calls) General routines calbec : 3.05s CPU 3.09s WALL ( 6311 calls) fft : 0.00s CPU 0.01s WALL ( 19 calls) ffts : 0.00s CPU 0.00s WALL ( 4 calls) fftw : 28.50s CPU 29.26s WALL ( 665660 calls) interpolate : 0.00s CPU 0.00s WALL ( 4 calls) davcio : 0.09s CPU 0.19s WALL ( 602 calls) Parallel routines fft_scatter : 14.01s CPU 14.70s WALL ( 665683 calls) PWSCF : 1m50.29s CPU 2m 1.57s WALL This run was terminated on: 14:10:58 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=